Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_diMethylformamide.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-28985.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= 28987. 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 25-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=n,n-diMethylf ormamide) ---------------------------------------------------------------------- 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=148,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=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=148,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/18=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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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. Restarting incremental Fock formation. Error on total polarization charges = 0.02494 SCF Done: E(RB3LYP) = -1755.13128028 A.U. after 23 cycles NFock= 23 Conv=0.38D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93166 -24.69950 -24.69420 -19.16806 -14.41737 Alpha occ. eigenvalues -- -14.35967 -14.35459 -14.33415 -14.32279 -10.29723 Alpha occ. eigenvalues -- -10.28257 -10.26911 -10.26287 -10.26076 -10.25945 Alpha occ. eigenvalues -- -10.25240 -10.25100 -10.24591 -10.23810 -10.23438 Alpha occ. eigenvalues -- -10.23221 -10.22606 -10.22224 -10.21331 -10.21265 Alpha occ. eigenvalues -- -10.20935 -10.20501 -10.19721 -10.18911 -10.16303 Alpha occ. eigenvalues -- -8.01637 -5.97875 -5.97504 -5.97334 -1.23822 Alpha occ. eigenvalues -- -1.22980 -1.09879 -1.07866 -1.01216 -0.93630 Alpha occ. eigenvalues -- -0.92688 -0.89964 -0.88387 -0.86488 -0.84950 Alpha occ. eigenvalues -- -0.84660 -0.81979 -0.78735 -0.78405 -0.76162 Alpha occ. eigenvalues -- -0.75468 -0.73395 -0.68566 -0.67416 -0.64765 Alpha occ. eigenvalues -- -0.64594 -0.63275 -0.62559 -0.61696 -0.60821 Alpha occ. eigenvalues -- -0.59186 -0.57995 -0.56501 -0.55916 -0.55066 Alpha occ. eigenvalues -- -0.54213 -0.53029 -0.51795 -0.51365 -0.50632 Alpha occ. eigenvalues -- -0.49281 -0.48566 -0.48219 -0.47537 -0.47148 Alpha occ. eigenvalues -- -0.46367 -0.46028 -0.45475 -0.45015 -0.44801 Alpha occ. eigenvalues -- -0.44250 -0.44065 -0.43188 -0.42923 -0.42338 Alpha occ. eigenvalues -- -0.42244 -0.40309 -0.39992 -0.39506 -0.38872 Alpha occ. eigenvalues -- -0.38470 -0.37988 -0.37673 -0.36525 -0.35803 Alpha occ. eigenvalues -- -0.35129 -0.33680 -0.33326 -0.32744 -0.32150 Alpha occ. eigenvalues -- -0.31065 -0.30310 -0.28988 -0.28642 -0.27317 Alpha occ. eigenvalues -- -0.26931 -0.25173 -0.20182 Alpha virt. eigenvalues -- -0.16993 -0.09013 -0.04533 -0.03558 -0.02307 Alpha virt. eigenvalues -- -0.01988 -0.01637 -0.01414 -0.00595 -0.00392 Alpha virt. eigenvalues -- 0.00570 0.00580 0.00765 0.00903 0.01185 Alpha virt. eigenvalues -- 0.01389 0.02006 0.02187 0.02670 0.02926 Alpha virt. eigenvalues -- 0.03169 0.03487 0.03898 0.04139 0.04567 Alpha virt. eigenvalues -- 0.04712 0.05002 0.05246 0.05789 0.05938 Alpha virt. eigenvalues -- 0.06260 0.06486 0.06809 0.07124 0.07319 Alpha virt. eigenvalues -- 0.07687 0.07753 0.08112 0.08426 0.08667 Alpha virt. eigenvalues -- 0.08874 0.09384 0.09873 0.09964 0.10166 Alpha virt. eigenvalues -- 0.10411 0.10623 0.10727 0.10902 0.11395 Alpha virt. eigenvalues -- 0.11500 0.11733 0.12191 0.12284 0.12457 Alpha virt. eigenvalues -- 0.12650 0.12703 0.12899 0.12946 0.13070 Alpha virt. eigenvalues -- 0.13259 0.13460 0.13698 0.13948 0.14002 Alpha virt. eigenvalues -- 0.14300 0.14438 0.14681 0.14875 0.15016 Alpha virt. eigenvalues -- 0.15421 0.15656 0.15821 0.16002 0.16193 Alpha virt. eigenvalues -- 0.16604 0.16730 0.16929 0.17405 0.17527 Alpha virt. eigenvalues -- 0.17990 0.18229 0.18483 0.18735 0.18787 Alpha virt. eigenvalues -- 0.18884 0.19077 0.19323 0.19694 0.19885 Alpha virt. eigenvalues -- 0.20240 0.20392 0.20707 0.20741 0.21107 Alpha virt. eigenvalues -- 0.21159 0.21732 0.21848 0.22229 0.22515 Alpha virt. eigenvalues -- 0.22668 0.22862 0.23001 0.23360 0.23511 Alpha virt. eigenvalues -- 0.23836 0.23941 0.24214 0.24248 0.24558 Alpha virt. eigenvalues -- 0.24975 0.25054 0.25377 0.25679 0.25859 Alpha virt. eigenvalues -- 0.25920 0.26114 0.26443 0.26737 0.26972 Alpha virt. eigenvalues -- 0.27240 0.27466 0.27582 0.27892 0.28268 Alpha virt. eigenvalues -- 0.28383 0.28640 0.28945 0.29088 0.29332 Alpha virt. eigenvalues -- 0.29804 0.29868 0.30376 0.30392 0.30594 Alpha virt. eigenvalues -- 0.30932 0.30982 0.31353 0.31647 0.32111 Alpha virt. eigenvalues -- 0.32410 0.32686 0.33032 0.33399 0.33828 Alpha virt. eigenvalues -- 0.34097 0.34709 0.34914 0.35032 0.35280 Alpha virt. eigenvalues -- 0.35714 0.35939 0.36111 0.36656 0.36874 Alpha 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Alpha virt. eigenvalues -- 0.71687 0.72221 0.72651 0.73112 0.73963 Alpha virt. eigenvalues -- 0.74030 0.74723 0.75229 0.75497 0.76431 Alpha virt. eigenvalues -- 0.77075 0.77217 0.77719 0.78022 0.79189 Alpha virt. eigenvalues -- 0.79311 0.79640 0.80284 0.80944 0.81346 Alpha virt. eigenvalues -- 0.81666 0.82734 0.82987 0.83933 0.84091 Alpha virt. eigenvalues -- 0.84851 0.85723 0.86786 0.87023 0.87509 Alpha virt. eigenvalues -- 0.87982 0.88247 0.88574 0.88957 0.89283 Alpha virt. eigenvalues -- 0.89548 0.89988 0.90467 0.90902 0.91255 Alpha virt. eigenvalues -- 0.91936 0.92590 0.93315 0.93599 0.94228 Alpha virt. eigenvalues -- 0.94924 0.95317 0.95565 0.96124 0.96637 Alpha virt. eigenvalues -- 0.96800 0.97424 0.97992 0.98162 0.98621 Alpha virt. eigenvalues -- 0.99264 1.00173 1.00513 1.00877 1.01869 Alpha virt. eigenvalues -- 1.02134 1.02725 1.03120 1.03961 1.04502 Alpha virt. eigenvalues -- 1.04862 1.05618 1.06176 1.06597 1.06682 Alpha virt. eigenvalues -- 1.07477 1.08483 1.09110 1.09433 1.11232 Alpha virt. eigenvalues -- 1.11524 1.12159 1.13197 1.13949 1.14847 Alpha virt. eigenvalues -- 1.14960 1.15119 1.17120 1.18700 1.19005 Alpha virt. eigenvalues -- 1.19411 1.21269 1.22595 1.23198 1.24236 Alpha virt. eigenvalues -- 1.26115 1.26598 1.26783 1.27619 1.28572 Alpha virt. eigenvalues -- 1.29376 1.31195 1.31512 1.32263 1.32772 Alpha virt. eigenvalues -- 1.34338 1.35058 1.36781 1.37473 1.38924 Alpha virt. eigenvalues -- 1.39797 1.40882 1.41232 1.43898 1.44562 Alpha virt. eigenvalues -- 1.45491 1.46020 1.46255 1.47389 1.47846 Alpha virt. eigenvalues -- 1.48523 1.49117 1.49299 1.50270 1.51153 Alpha virt. eigenvalues -- 1.51359 1.52168 1.52646 1.53719 1.54147 Alpha virt. eigenvalues -- 1.55107 1.55692 1.56699 1.57845 1.58768 Alpha virt. eigenvalues -- 1.59182 1.59746 1.60170 1.60697 1.61997 Alpha virt. eigenvalues -- 1.62622 1.63398 1.63799 1.64076 1.65052 Alpha virt. eigenvalues -- 1.65631 1.66571 1.66961 1.68040 1.68503 Alpha virt. eigenvalues -- 1.69027 1.69396 1.70052 1.70768 1.72129 Alpha virt. eigenvalues -- 1.72940 1.73503 1.73838 1.74196 1.74409 Alpha virt. eigenvalues -- 1.74940 1.75515 1.76093 1.77080 1.78375 Alpha virt. eigenvalues -- 1.79384 1.80243 1.80751 1.82106 1.83002 Alpha virt. eigenvalues -- 1.83370 1.84068 1.85772 1.85905 1.87674 Alpha virt. eigenvalues -- 1.88468 1.90005 1.90409 1.92095 1.92314 Alpha virt. eigenvalues -- 1.92840 1.93598 1.93950 1.94370 1.95235 Alpha virt. eigenvalues -- 1.95282 1.95990 1.97311 1.97642 1.98008 Alpha virt. eigenvalues -- 1.98918 1.99248 2.01207 2.02717 2.03712 Alpha virt. eigenvalues -- 2.03977 2.04416 2.06386 2.06682 2.07234 Alpha virt. eigenvalues -- 2.07399 2.07918 2.08022 2.08941 2.09906 Alpha virt. eigenvalues -- 2.10140 2.10995 2.12148 2.13735 2.14059 Alpha virt. eigenvalues -- 2.15486 2.18812 2.19622 2.22038 2.22386 Alpha virt. eigenvalues -- 2.23586 2.25190 2.25977 2.28324 2.28837 Alpha virt. eigenvalues -- 2.29452 2.30683 2.30966 2.32010 2.32344 Alpha virt. eigenvalues -- 2.34005 2.34786 2.36852 2.38877 2.38908 Alpha virt. eigenvalues -- 2.41972 2.41998 2.42961 2.43553 2.44640 Alpha virt. eigenvalues -- 2.45461 2.46106 2.47997 2.50652 2.52169 Alpha virt. eigenvalues -- 2.56051 2.58065 2.58957 2.59400 2.59778 Alpha virt. eigenvalues -- 2.60951 2.61157 2.61756 2.62674 2.63199 Alpha virt. eigenvalues -- 2.64892 2.66232 2.66634 2.67007 2.67531 Alpha virt. eigenvalues -- 2.68372 2.69051 2.69741 2.71031 2.71466 Alpha virt. eigenvalues -- 2.71899 2.72762 2.73521 2.73714 2.76103 Alpha virt. eigenvalues -- 2.76640 2.76933 2.78230 2.78705 2.79044 Alpha virt. eigenvalues -- 2.79421 2.80068 2.81046 2.82142 2.82803 Alpha virt. eigenvalues -- 2.83738 2.84865 2.85529 2.86933 2.87392 Alpha virt. eigenvalues -- 2.88453 2.88987 2.89846 2.91007 2.92117 Alpha virt. eigenvalues -- 2.92379 2.93232 2.95312 2.96598 2.96821 Alpha virt. eigenvalues -- 2.97307 2.99090 2.99935 3.01696 3.02726 Alpha virt. eigenvalues -- 3.04589 3.05947 3.06606 3.07101 3.08134 Alpha virt. eigenvalues -- 3.09620 3.10440 3.11281 3.11762 3.12578 Alpha virt. eigenvalues -- 3.13488 3.14823 3.18460 3.19178 3.19327 Alpha virt. eigenvalues -- 3.19754 3.20951 3.23818 3.25873 3.26632 Alpha virt. eigenvalues -- 3.30725 3.33503 3.35415 3.38031 3.42048 Alpha virt. eigenvalues -- 3.43687 3.45461 3.46785 3.50573 3.51569 Alpha virt. eigenvalues -- 3.54443 3.56750 3.57205 3.60421 3.63143 Alpha virt. eigenvalues -- 3.66294 3.66764 3.67010 3.71833 3.74733 Alpha virt. eigenvalues -- 3.78035 3.80370 3.81102 3.82328 3.84295 Alpha virt. eigenvalues -- 3.85413 3.86757 3.89128 3.89558 3.92011 Alpha virt. eigenvalues -- 3.93440 3.95706 3.96099 3.96764 3.97612 Alpha virt. eigenvalues -- 3.98842 3.99913 4.00811 4.04119 4.05422 Alpha virt. eigenvalues -- 4.07898 4.10699 4.12452 4.13363 4.14302 Alpha virt. eigenvalues -- 4.17101 4.19343 4.24464 4.27490 4.42781 Alpha virt. eigenvalues -- 4.46631 4.55268 4.60305 4.64171 4.80315 Alpha virt. eigenvalues -- 4.81746 4.84096 4.86076 4.88044 5.07447 Alpha virt. eigenvalues -- 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0.003229 -0.000477 6.670920 7 N 0.008182 0.000258 -0.009115 0.013299 -0.009299 -0.033297 8 N 0.043915 -0.000234 0.005616 0.065902 -0.035870 -0.007716 9 N 0.168868 -0.000003 -0.002704 0.003804 -0.004873 -0.000108 10 N 0.000029 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C 0.000610 -0.001401 -0.000662 -0.004210 -0.000606 0.275407 12 C 0.010654 -0.001521 0.001155 0.000699 0.006223 0.351295 13 C -0.292937 0.001091 0.038243 -0.424640 0.200022 0.016494 14 C -0.319775 0.015627 -0.146123 0.578357 -0.037270 0.062556 15 C 0.289394 -0.057127 -0.710777 0.096428 -0.107774 -0.041410 16 C -0.123922 -0.244333 -0.029895 0.089187 -0.062960 -0.011682 17 C -0.101772 0.464502 -0.023182 0.024210 -0.038484 0.012602 18 C -0.002445 -0.182007 0.085702 0.004094 0.011003 -0.002662 19 C 0.092800 0.000863 -0.359749 0.080295 -0.033451 0.003098 20 C 0.260009 0.017045 0.947895 0.033514 -0.039680 -0.005699 21 C -0.575152 0.005911 0.129512 -0.148693 0.046995 0.025190 22 C -1.904173 0.000331 0.083471 -0.404416 0.130242 0.021064 23 C -5.364200 0.000032 0.001259 0.007355 0.025293 -0.000269 24 C 4.110052 -0.000032 -0.007259 -0.083657 0.052378 0.000730 25 C 0.433816 0.000001 -0.000336 -0.000339 0.007489 0.000010 26 C -0.483480 0.000000 0.000009 -0.002885 0.006937 0.000004 27 C -0.261919 0.000000 0.000006 -0.000102 0.000994 -0.000000 28 C -0.028321 -0.000000 -0.000006 0.000032 0.000012 0.000000 29 C 0.096114 -0.000000 -0.000070 0.000537 -0.001747 -0.000001 30 C 0.718399 -0.000002 -0.000009 0.004599 -0.006323 -0.000008 31 C -0.020602 -0.000000 -0.000000 0.000002 0.000005 0.000000 32 H 0.000170 -0.000100 -0.000048 -0.000184 0.000207 -0.070714 33 H 0.002475 -0.000088 -0.000086 -0.002649 -0.000118 -0.053192 34 H 0.013767 -0.022705 0.000671 0.011517 -0.034423 0.003093 35 H -0.000039 -0.003893 0.004463 -0.000357 -0.000507 -0.000217 36 H 0.023021 -0.000279 0.012837 0.022817 0.009508 -0.000860 37 H -0.238009 0.000000 -0.000008 -0.000440 -0.001681 0.000001 38 H 0.046196 0.000000 0.000004 0.000050 0.000304 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C -0.009103 1.531135 1.203082 23.148627 1.431401 -6.857888 23 C -0.035044 -0.102948 0.491579 1.431401 19.017943 -7.587852 24 C -0.029266 0.083480 0.744615 -6.857888 -7.587852 18.203608 25 C -0.011603 0.028298 -0.049870 -0.241102 -1.249093 1.086816 26 C -0.003166 -0.000281 0.165872 -1.612881 1.219846 -0.465600 27 C -0.000001 -0.001544 0.021708 0.600462 -0.321028 0.099169 28 C 0.000133 0.002296 -0.028824 -0.118342 -0.176340 -0.739512 29 C 0.004826 -0.009426 0.105710 -0.387695 0.228517 0.040219 30 C 0.014832 0.027574 -0.351400 -0.162933 -2.548023 0.359271 31 C -0.000009 -0.000010 -0.003005 0.041626 -0.008488 0.346140 32 H 0.005626 -0.004796 0.001098 0.000668 0.000033 0.000026 33 H -0.005129 0.013275 0.012212 0.001637 -0.002880 0.001942 34 H 0.060666 0.035861 0.028389 0.025286 0.000697 -0.004849 35 H -0.150930 0.191302 -0.002650 -0.004772 0.000050 -0.000467 36 H 0.140832 0.142785 0.256864 0.078366 -0.033889 -0.050979 37 H 0.000516 0.000159 0.009527 0.164259 0.641316 -0.260713 38 H -0.000197 -0.000011 0.000020 -0.070333 -0.057040 -0.001454 39 H 0.000007 -0.000006 0.000249 0.007258 0.013643 0.003935 40 H -0.000193 -0.000318 0.002042 0.004969 0.006105 0.002868 41 H 0.003368 0.004365 -0.004276 -0.026481 -0.003790 0.020450 42 H 0.011822 0.013159 0.169843 0.129413 0.000063 0.026440 43 H -0.029549 -0.116036 -0.135349 -0.089557 0.054022 -0.074145 25 26 27 28 29 30 1 S 0.433816 -0.483480 -0.261919 -0.028321 0.096114 0.718399 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000336 0.000009 0.000006 -0.000006 -0.000070 -0.000009 4 O -0.000339 -0.002885 -0.000102 0.000032 0.000537 0.004599 5 H 0.007489 0.006937 0.000994 0.000012 -0.001747 -0.006323 6 N 0.000010 0.000004 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000005 -0.000019 0.000002 0.000000 0.000005 0.000076 8 N -0.001509 -0.000536 0.000008 0.000004 0.000176 0.001708 9 N -0.431747 -0.231694 -0.054811 0.008659 0.176515 0.509689 10 N 0.042721 0.041877 -0.037007 0.930782 0.033430 0.006146 11 C 0.000018 0.000028 -0.000000 0.000001 0.000001 0.000006 12 C -0.000709 -0.000367 -0.000003 0.000001 0.000124 0.000848 13 C 0.003448 0.002113 -0.002041 -0.000136 -0.001437 -0.023736 14 C -0.229247 -0.164467 0.036865 -0.013195 0.060901 0.065269 15 C 0.021246 0.018501 0.004838 -0.000678 0.010201 0.006576 16 C -0.022358 -0.002091 0.001004 -0.000246 0.003896 -0.002808 17 C -0.006369 -0.000840 0.000070 -0.000106 0.000719 -0.001906 18 C 0.002290 0.000519 0.000026 0.000086 -0.000334 0.000604 19 C -0.011603 -0.003166 -0.000001 0.000133 0.004826 0.014832 20 C 0.028298 -0.000281 -0.001544 0.002296 -0.009426 0.027574 21 C -0.049870 0.165872 0.021708 -0.028824 0.105710 -0.351400 22 C -0.241102 -1.612881 0.600462 -0.118342 -0.387695 -0.162933 23 C -1.249093 1.219846 -0.321028 -0.176340 0.228517 -2.548023 24 C 1.086816 -0.465600 0.099169 -0.739512 0.040219 0.359271 25 C 9.794333 1.224376 -2.388690 0.561523 -1.946474 0.607209 26 C 1.224376 9.252684 -0.380805 0.695571 -0.721484 -0.854831 27 C -2.388690 -0.380805 11.278103 -1.085446 -1.998435 -0.450311 28 C 0.561523 0.695571 -1.085446 15.820175 0.261667 -0.118432 29 C -1.946474 -0.721484 -1.998435 0.261667 11.476762 -0.879414 30 C 0.607209 -0.854831 -0.450311 -0.118432 -0.879414 9.356982 31 C -2.044955 -1.630891 1.324041 -12.059469 -0.381422 -0.350780 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000212 -0.000008 0.000001 -0.000001 -0.000010 0.000033 34 H -0.001120 -0.000381 -0.000068 0.000015 0.000086 0.000517 35 H 0.000030 0.000003 0.000001 0.000000 -0.000010 -0.000023 36 H 0.058497 0.007709 0.005537 -0.001009 -0.035519 -0.026482 37 H -0.086369 -0.003693 0.038246 0.001623 -0.001790 -0.070083 38 H -0.029146 0.500592 0.005785 -0.009836 -0.041135 0.008962 39 H 0.063257 -0.028814 0.275083 0.000026 0.072976 0.013984 40 H 0.051158 0.028992 0.058793 -0.034546 0.288187 -0.021978 41 H -0.094716 -0.016051 -0.038317 -0.037307 0.069057 0.434539 42 H 0.000407 0.001073 -0.000208 -0.000002 -0.000522 -0.001527 43 H -0.003649 -0.000805 0.000373 -0.000291 0.000225 -0.004250 31 32 33 34 35 36 1 S -0.020602 0.000170 0.002475 0.013767 -0.000039 0.023021 2 F -0.000000 -0.000100 -0.000088 -0.022705 -0.003893 -0.000279 3 F -0.000000 -0.000048 -0.000086 0.000671 0.004463 0.012837 4 O 0.000002 -0.000184 -0.002649 0.011517 -0.000357 0.022817 5 H 0.000005 0.000207 -0.000118 -0.034423 -0.000507 0.009508 6 N 0.000000 -0.070714 -0.053192 0.003093 -0.000217 -0.000860 7 N 0.000000 -0.075834 0.009396 0.001320 0.002269 -0.002579 8 N -0.000000 0.013747 -0.086140 0.015058 -0.000294 -0.002343 9 N -0.003668 -0.000000 -0.000333 0.001281 0.000062 -0.064865 10 N -0.751766 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.438955 0.024881 0.010026 0.000385 0.001039 12 C 0.000000 0.019947 0.424111 -0.018410 0.000466 -0.002572 13 C 0.000086 0.010715 -0.008146 -0.069629 -0.003388 -0.030598 14 C -0.000473 -0.004680 0.011688 -0.072977 -0.016044 -0.202018 15 C -0.000246 0.001164 0.023334 -0.158676 -0.017140 -0.071517 16 C 0.000037 0.000630 -0.014828 0.438956 -0.096987 -0.043121 17 C 0.000002 -0.006602 -0.014681 0.046786 -0.273056 -0.027806 18 C 0.000000 -0.004167 0.001820 -0.071669 0.579165 0.011164 19 C -0.000009 0.005626 -0.005129 0.060666 -0.150930 0.140832 20 C -0.000010 -0.004796 0.013275 0.035861 0.191302 0.142785 21 C -0.003005 0.001098 0.012212 0.028389 -0.002650 0.256864 22 C 0.041626 0.000668 0.001637 0.025286 -0.004772 0.078366 23 C -0.008488 0.000033 -0.002880 0.000697 0.000050 -0.033889 24 C 0.346140 0.000026 0.001942 -0.004849 -0.000467 -0.050979 25 C -2.044955 0.000001 0.000212 -0.001120 0.000030 0.058497 26 C -1.630891 0.000000 -0.000008 -0.000381 0.000003 0.007709 27 C 1.324041 -0.000000 0.000001 -0.000068 0.000001 0.005537 28 C -12.059469 0.000000 -0.000001 0.000015 0.000000 -0.001009 29 C -0.381422 0.000000 -0.000010 0.000086 -0.000010 -0.035519 30 C -0.350780 0.000002 0.000033 0.000517 -0.000023 -0.026482 31 C 23.470346 0.000000 0.000000 0.000001 -0.000000 -0.000897 32 H 0.000000 0.471604 0.000377 -0.000446 -0.000228 0.000223 33 H 0.000000 0.000377 0.460460 -0.003425 0.000019 -0.000334 34 H 0.000001 -0.000446 -0.003425 0.559783 -0.001759 -0.007441 35 H -0.000000 -0.000228 0.000019 -0.001759 0.568799 -0.000045 36 H -0.000897 0.000223 -0.000334 -0.007441 -0.000045 0.568646 37 H 0.004282 -0.000000 -0.000228 0.000434 -0.000002 0.000586 38 H 0.036272 0.000000 0.000019 -0.000048 0.000000 -0.000241 39 H -0.128361 -0.000000 -0.000000 -0.000000 -0.000000 0.000015 40 H -0.092971 -0.000000 -0.000000 -0.000002 0.000000 0.000902 41 H 0.038143 0.000000 0.000006 0.000042 -0.000018 -0.010973 42 H 0.000016 -0.000861 0.002112 0.007308 -0.001063 -0.029730 43 H -0.000003 0.000572 -0.008779 -0.003253 0.000256 -0.000919 37 38 39 40 41 42 1 S -0.238009 0.046196 -0.001610 -0.001100 0.010821 -0.008953 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000037 3 F -0.000008 0.000004 -0.000000 0.000003 -0.000037 -0.026664 4 O -0.000440 0.000050 0.000001 -0.000002 0.000166 0.002468 5 H -0.001681 0.000304 0.000000 0.000003 0.000030 -0.003860 6 N 0.000001 0.000000 -0.000000 -0.000000 0.000002 0.008653 7 N 0.000025 -0.000004 0.000000 0.000000 -0.000008 0.010338 8 N 0.000219 -0.000042 0.000001 -0.000002 0.000114 -0.054752 9 N -0.009360 0.003757 -0.000087 -0.000710 0.010784 -0.006809 10 N 0.000011 -0.000488 0.001659 0.001577 -0.000680 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 0.003088 12 C -0.000006 -0.000019 0.000000 -0.000000 0.000001 -0.014963 13 C -0.006054 0.001625 -0.000046 0.000087 -0.000514 0.274264 14 C 0.008539 -0.006425 0.000527 0.000879 -0.010449 -0.062711 15 C -0.007260 0.000015 0.000016 0.000314 -0.006371 -0.138911 16 C 0.005007 -0.000746 0.000014 0.000040 -0.001245 -0.009497 17 C 0.001023 -0.000122 0.000002 0.000019 -0.000858 0.013314 18 C -0.000095 0.000015 -0.000001 -0.000020 0.000283 -0.004752 19 C 0.000516 -0.000197 0.000007 -0.000193 0.003368 0.011822 20 C 0.000159 -0.000011 -0.000006 -0.000318 0.004365 0.013159 21 C 0.009527 0.000020 0.000249 0.002042 -0.004276 0.169843 22 C 0.164259 -0.070333 0.007258 0.004969 -0.026481 0.129413 23 C 0.641316 -0.057040 0.013643 0.006105 -0.003790 0.000063 24 C -0.260713 -0.001454 0.003935 0.002868 0.020450 0.026440 25 C -0.086369 -0.029146 0.063257 0.051158 -0.094716 0.000407 26 C -0.003693 0.500592 -0.028814 0.028992 -0.016051 0.001073 27 C 0.038246 0.005785 0.275083 0.058793 -0.038317 -0.000208 28 C 0.001623 -0.009836 0.000026 -0.034546 -0.037307 -0.000002 29 C -0.001790 -0.041135 0.072976 0.288187 0.069057 -0.000522 30 C -0.070083 0.008962 0.013984 -0.021978 0.434539 -0.001527 31 C 0.004282 0.036272 -0.128361 -0.092971 0.038143 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000861 33 H -0.000228 0.000019 -0.000000 -0.000000 0.000006 0.002112 34 H 0.000434 -0.000048 -0.000000 -0.000002 0.000042 0.007308 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.001063 36 H 0.000586 -0.000241 0.000015 0.000902 -0.010973 -0.029730 37 H 0.436274 -0.032692 0.005094 -0.000466 0.002247 0.000105 38 H -0.032692 0.572299 -0.034551 0.003887 -0.007436 -0.000022 39 H 0.005094 -0.034551 0.491776 -0.003978 0.003660 -0.000001 40 H -0.000466 0.003887 -0.003978 0.491414 -0.027346 -0.000024 41 H 0.002247 -0.007436 0.003660 -0.027346 0.501737 0.000618 42 H 0.000105 -0.000022 -0.000001 -0.000024 0.000618 0.479544 43 H -0.000153 0.000235 -0.000006 0.000054 -0.000961 -0.035588 43 1 S -0.046075 2 F 0.000023 3 F 0.008790 4 O 0.002143 5 H 0.001894 6 N -0.000994 7 N -0.009792 8 N -0.000425 9 N 0.004244 10 N 0.000000 11 C -0.006133 12 C 0.003850 13 C 0.519512 14 C 0.122337 15 C -0.011644 16 C 0.050948 17 C 0.029615 18 C -0.006357 19 C -0.029549 20 C -0.116036 21 C -0.135349 22 C -0.089557 23 C 0.054022 24 C -0.074145 25 C -0.003649 26 C -0.000805 27 C 0.000373 28 C -0.000291 29 C 0.000225 30 C -0.004250 31 C -0.000003 32 H 0.000572 33 H -0.008779 34 H -0.003253 35 H 0.000256 36 H -0.000919 37 H -0.000153 38 H 0.000235 39 H -0.000006 40 H 0.000054 41 H -0.000961 42 H -0.035588 43 H 0.507994 Mulliken charges: 1 1 S -0.445554 2 F -0.179962 3 F -0.119514 4 O -0.171472 5 H 0.254932 6 N -0.223515 7 N -0.150946 8 N 0.140689 9 N 0.276499 10 N -0.240291 11 C -0.110612 12 C 0.016224 13 C -0.654547 14 C 0.786159 15 C 1.359496 16 C -0.076365 17 C -0.611915 18 C -0.001905 19 C -0.411977 20 C -0.994306 21 C -0.424775 22 C 0.192756 23 C 0.741820 24 C -0.977586 25 C 0.852237 26 C -0.560636 27 C -0.730379 28 C 2.169442 29 C -0.523926 30 C -0.262566 31 C -1.782982 32 H 0.202895 33 H 0.211049 34 H 0.209720 35 H 0.226616 36 H 0.305661 37 H 0.399583 38 H 0.111951 39 H 0.244276 40 H 0.241363 41 H 0.187402 42 H 0.247336 43 H 0.277624 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.445554 2 F -0.179962 3 F -0.119514 4 O 0.083461 6 N -0.223515 7 N -0.150946 8 N 0.140689 9 N 0.276499 10 N -0.240291 11 C 0.092282 12 C 0.227273 13 C -0.129587 14 C 0.786159 15 C 1.359496 16 C 0.133354 17 C -0.611915 18 C 0.224711 19 C -0.411977 20 C -0.994306 21 C -0.119114 22 C 0.192756 23 C 1.141403 24 C -0.977586 25 C 0.852237 26 C -0.448685 27 C -0.486103 28 C 2.169442 29 C -0.282563 30 C -0.075164 31 C -1.782982 Electronic spatial extent (au): = 102144.0274 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6617 Y= -12.2462 Z= 9.4669 Tot= 15.4929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.3048 YY= -371.5454 ZZ= -157.0171 XY= -11.6674 XZ= 45.7920 YZ= -30.2563 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 50.6510 YY= -132.5896 ZZ= 81.9386 XY= -11.6674 XZ= 45.7920 YZ= -30.2563 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1188.4282 YYY= -6467.5152 ZZZ= -5080.3960 XYY= -624.3088 XXY= -1450.2230 XXZ= -1166.7452 XZZ= 137.8611 YZZ= -2263.3028 YYZ= -2170.1742 XYZ= 215.7544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8116.9254 YYYY= -91749.5993 ZZZZ= -113218.0936 XXXY= -8598.2445 XXXZ= -5526.2006 YYYX= -11725.4180 YYYZ= -40852.7415 ZZZX= -273.0321 ZZZY= -52707.8874 XXYY= -12999.2416 XXZZ= -12634.2161 YYZZ= -36786.1867 XXYZ= -9229.9771 YYXZ= -1155.5262 ZZXY= 279.9729 N-N= 2.787754872508D+03 E-N=-9.687503496484D+03 KE= 1.749266901966D+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 -0.002108422 0.001744842 0.006838137 2 9 -0.002958099 -0.004161443 -0.004645033 3 9 0.004254062 0.004212182 0.004131709 4 8 0.000771370 0.001641855 -0.000184562 5 1 0.000228729 -0.000351085 0.000313930 6 7 0.000389384 0.002028337 -0.002425590 7 7 0.000004346 -0.002356304 -0.000427219 8 7 -0.000408457 -0.002620695 -0.002135356 9 7 -0.000846536 -0.000509946 0.004502523 10 7 -0.000346297 0.000552187 0.001303890 11 6 0.001293286 0.002284767 -0.004286361 12 6 -0.001882291 0.000272449 0.006808806 13 6 0.001528904 0.000863793 0.004915329 14 6 -0.003906121 -0.005729279 -0.003375778 15 6 0.004121069 0.000329370 0.004133066 16 6 0.000277465 -0.001886344 -0.002222547 17 6 0.002163743 0.005137482 0.005406852 18 6 -0.002127602 -0.009241544 -0.000410911 19 6 0.004610544 0.020145021 0.004226311 20 6 -0.009803203 -0.012610787 -0.010526508 21 6 -0.000290913 -0.000697331 0.003871209 22 6 0.000794628 -0.003453664 -0.003144655 23 6 0.002679208 -0.005775199 -0.009939426 24 6 0.000069613 0.009776008 -0.001403570 25 6 -0.000404349 0.000303092 0.001089643 26 6 0.000649351 -0.002502753 -0.000675508 27 6 -0.000270567 -0.000898760 0.002089967 28 6 0.000468688 -0.001036225 -0.001466356 29 6 -0.000334719 0.002793564 -0.000064185 30 6 0.000012658 0.000723594 -0.000397319 31 6 0.000541974 -0.000725511 -0.002059040 32 1 0.000056080 -0.000059325 0.000101531 33 1 0.000202129 0.000711061 0.000253575 34 1 -0.000372327 0.000458972 0.001462673 35 1 0.000608884 -0.000253096 -0.000612171 36 1 0.000326878 0.000107744 0.000138700 37 1 0.000409869 0.000080431 -0.000329021 38 1 -0.000436856 0.000974739 0.000349752 39 1 0.000186143 0.000098000 -0.001053904 40 1 0.000196461 -0.000669524 -0.000553813 41 1 -0.000369632 0.000127444 0.001022715 42 1 0.000217698 -0.000287814 0.000182701 43 1 -0.000196768 0.000459695 -0.000804185 ------------------------------------------------------------------- Cartesian Forces: Max 0.020145021 RMS 0.003620457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012142101 RMS 0.001879507 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 -- RFO/linear search 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=-2.87392417D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04628152 RMS(Int)= 0.00101245 Iteration 2 RMS(Cart)= 0.00154286 RMS(Int)= 0.00003233 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00003231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00208 0.00000 -0.00771 -0.00771 3.37992 R2 3.22244 -0.00826 0.00000 -0.02334 -0.02335 3.19909 R3 2.56141 0.00681 0.00000 0.01258 0.01258 2.57399 R4 2.59435 0.00724 0.00000 0.01427 0.01427 2.60862 R5 1.82556 -0.00020 0.00000 -0.00036 -0.00036 1.82519 R6 2.69239 -0.00144 0.00000 -0.00342 -0.00342 2.68898 R7 2.57700 0.00022 0.00000 0.00086 0.00086 2.57786 R8 2.48990 0.00509 0.00000 0.00828 0.00828 2.49818 R9 2.57499 0.00163 0.00000 0.00268 0.00268 2.57767 R10 2.49371 0.00030 0.00000 0.00054 0.00055 2.49426 R11 2.55979 -0.00359 0.00000 -0.00690 -0.00690 2.55289 R12 2.73367 0.00181 0.00000 0.00465 0.00465 2.73832 R13 2.53329 0.00174 0.00000 0.00310 0.00311 2.53640 R14 2.54204 -0.00548 0.00000 -0.00968 -0.00967 2.53237 R15 2.18375 0.00146 0.00000 0.00111 0.00111 2.18486 R16 2.04061 -0.00010 0.00000 -0.00028 -0.00028 2.04033 R17 2.03882 -0.00049 0.00000 -0.00136 -0.00136 2.03746 R18 2.94403 0.00092 0.00000 0.00336 0.00336 2.94740 R19 2.05332 -0.00019 0.00000 -0.00054 -0.00054 2.05278 R20 2.06356 -0.00088 0.00000 -0.00253 -0.00253 2.06103 R21 2.97774 0.00002 0.00000 0.00008 0.00008 2.97782 R22 2.80067 0.00024 0.00000 0.00070 0.00070 2.80137 R23 2.64700 -0.00134 0.00000 -0.00338 -0.00343 2.64356 R24 2.63931 0.00177 0.00000 0.00395 0.00396 2.64327 R25 2.62107 -0.00099 0.00000 -0.00261 -0.00266 2.61841 R26 2.04515 -0.00055 0.00000 -0.00153 -0.00153 2.04362 R27 2.63921 0.00059 0.00000 0.00113 0.00112 2.64034 R28 2.59432 0.00807 0.00000 0.01633 0.01638 2.61070 R29 2.05420 -0.00014 0.00000 -0.00040 -0.00040 2.05379 R30 2.57028 0.00280 0.00000 0.00575 0.00581 2.57609 R31 2.61740 -0.00424 0.00000 -0.00875 -0.00875 2.60866 R32 2.04651 0.00013 0.00000 0.00035 0.00035 2.04686 R33 2.64155 0.00639 0.00000 0.01377 0.01377 2.65532 R34 2.04038 -0.00031 0.00000 -0.00086 -0.00086 2.03951 R35 2.78828 -0.00043 0.00000 -0.00123 -0.00123 2.78705 R36 2.65118 0.00031 0.00000 0.00068 0.00068 2.65186 R37 2.65174 0.00093 0.00000 0.00201 0.00201 2.65376 R38 2.62092 -0.00052 0.00000 -0.00107 -0.00107 2.61986 R39 2.04862 -0.00107 0.00000 -0.00299 -0.00299 2.04563 R40 2.65020 0.00046 0.00000 0.00104 0.00104 2.65124 R41 2.04793 -0.00089 0.00000 -0.00248 -0.00248 2.04544 R42 2.65071 0.00067 0.00000 0.00148 0.00148 2.65219 R43 2.70252 -0.00079 0.00000 -0.00192 -0.00192 2.70060 R44 2.62073 -0.00118 0.00000 -0.00247 -0.00247 2.61827 R45 2.04811 -0.00076 0.00000 -0.00213 -0.00213 2.04598 R46 2.04580 -0.00074 0.00000 -0.00205 -0.00205 2.04375 A1 1.54841 -0.00082 0.00000 -0.00368 -0.00374 1.54467 A2 1.91707 0.00069 0.00000 0.00424 0.00424 1.92131 A3 1.79240 0.00166 0.00000 0.00890 0.00890 1.80130 A4 1.78857 0.00264 0.00000 0.00981 0.00982 1.79839 A5 1.90663 -0.00009 0.00000 -0.00135 -0.00136 1.90527 A6 2.11008 0.00144 0.00000 0.00622 0.00621 2.11629 A7 2.26629 -0.00134 0.00000 -0.00477 -0.00477 2.26152 A8 1.97121 -0.00230 0.00000 -0.00896 -0.00895 1.96225 A9 2.00931 -0.00320 0.00000 -0.01307 -0.01306 1.99625 A10 2.15094 0.00158 0.00000 0.00641 0.00640 2.15734 A11 2.12291 0.00162 0.00000 0.00667 0.00667 2.12958 A12 1.92786 -0.00100 0.00000 -0.00428 -0.00430 1.92356 A13 2.21064 0.00105 0.00000 0.00553 0.00552 2.21617 A14 2.14468 -0.00005 0.00000 -0.00123 -0.00123 2.14345 A15 1.97745 -0.00160 0.00000 -0.00751 -0.00751 1.96995 A16 1.87540 0.00052 0.00000 0.00215 0.00216 1.87756 A17 1.90493 0.00022 0.00000 -0.00104 -0.00104 1.90389 A18 1.92341 0.00051 0.00000 0.00315 0.00315 1.92656 A19 1.87685 0.00069 0.00000 0.00369 0.00368 1.88052 A20 1.90503 -0.00033 0.00000 -0.00036 -0.00037 1.90466 A21 1.82617 0.00005 0.00000 0.00148 0.00147 1.82764 A22 1.94565 0.00027 0.00000 0.00909 0.00907 1.95473 A23 1.94158 0.00064 0.00000 0.00522 0.00520 1.94678 A24 1.93866 0.00057 0.00000 0.00143 0.00137 1.94003 A25 1.94179 -0.00156 0.00000 -0.01526 -0.01527 1.92652 A26 1.87138 0.00002 0.00000 -0.00193 -0.00198 1.86940 A27 2.09670 -0.00180 0.00000 -0.00646 -0.00645 2.09025 A28 2.12502 0.00304 0.00000 0.01264 0.01265 2.13767 A29 2.06004 -0.00123 0.00000 -0.00579 -0.00582 2.05422 A30 2.08645 -0.00123 0.00000 -0.00793 -0.00808 2.07837 A31 2.13706 -0.00026 0.00000 -0.00088 -0.00091 2.13615 A32 2.05723 0.00153 0.00000 0.01022 0.01020 2.06742 A33 2.06522 -0.00189 0.00000 -0.00622 -0.00629 2.05893 A34 2.08791 0.00011 0.00000 0.00167 0.00160 2.08951 A35 2.12863 0.00182 0.00000 0.00573 0.00563 2.13425 A36 2.03718 0.00450 0.00000 0.02065 0.02063 2.05781 A37 2.08838 -0.00248 0.00000 -0.01104 -0.01120 2.07718 A38 2.15529 -0.00196 0.00000 -0.00784 -0.00799 2.14730 A39 2.14444 -0.01214 0.00000 -0.04607 -0.04585 2.09858 A40 2.07028 -0.00322 0.00000 -0.01301 -0.01307 2.05721 A41 2.10592 -0.00506 0.00000 -0.02029 -0.02035 2.08557 A42 2.10567 0.00830 0.00000 0.03378 0.03385 2.13952 A43 2.24000 -0.00023 0.00000 -0.00102 -0.00103 2.23897 A44 2.04314 0.00015 0.00000 0.00071 0.00070 2.04384 A45 2.00005 0.00008 0.00000 0.00033 0.00032 2.00036 A46 1.95694 0.00230 0.00000 0.00906 0.00904 1.96599 A47 2.19389 -0.00038 0.00000 -0.00154 -0.00154 2.19235 A48 2.13142 -0.00192 0.00000 -0.00770 -0.00769 2.12372 A49 1.95083 0.00148 0.00000 0.00627 0.00624 1.95707 A50 2.09741 -0.00104 0.00000 -0.00499 -0.00498 2.09243 A51 2.23482 -0.00044 0.00000 -0.00130 -0.00129 2.23353 A52 1.99727 -0.00066 0.00000 -0.00266 -0.00268 1.99459 A53 2.09582 0.00163 0.00000 0.00656 0.00655 2.10237 A54 2.18998 -0.00097 0.00000 -0.00376 -0.00377 2.18620 A55 2.12461 -0.00188 0.00000 -0.00756 -0.00756 2.11705 A56 2.08679 0.00052 0.00000 0.00194 0.00194 2.08873 A57 2.07179 0.00137 0.00000 0.00562 0.00562 2.07741 A58 2.11030 -0.00083 0.00000 -0.00337 -0.00337 2.10692 A59 2.10506 0.00070 0.00000 0.00346 0.00346 2.10852 A60 2.06777 0.00013 0.00000 -0.00006 -0.00006 2.06771 A61 2.09387 -0.00083 0.00000 -0.00335 -0.00335 2.09052 A62 2.09918 -0.00020 0.00000 -0.00211 -0.00211 2.09707 A63 2.09013 0.00103 0.00000 0.00547 0.00547 2.09560 A64 2.08640 0.00184 0.00000 0.00761 0.00761 2.09401 A65 2.09661 -0.00071 0.00000 -0.00296 -0.00296 2.09365 A66 2.10017 -0.00114 0.00000 -0.00465 -0.00465 2.09552 A67 2.09609 -0.00121 0.00000 -0.00518 -0.00518 2.09090 A68 2.08920 0.00108 0.00000 0.00549 0.00549 2.09469 A69 2.09790 0.00014 0.00000 -0.00030 -0.00031 2.09759 A70 2.10791 -0.00034 0.00000 -0.00131 -0.00131 2.10660 A71 2.07803 0.00098 0.00000 0.00566 0.00566 2.08370 A72 2.09724 -0.00065 0.00000 -0.00436 -0.00436 2.09289 A73 3.13997 0.00013 0.00000 0.00679 0.00679 3.14675 A74 3.14122 0.00002 0.00000 0.00090 0.00090 3.14212 D1 -0.00665 -0.00017 0.00000 -0.01088 -0.01088 -0.01754 D2 3.08902 -0.00030 0.00000 -0.01538 -0.01541 3.07361 D3 -0.00192 0.00022 0.00000 0.01307 0.01303 0.01111 D4 3.12453 0.00024 0.00000 0.01134 0.01130 3.13583 D5 -2.82711 -0.00096 0.00000 -0.01790 -0.01791 -2.84502 D6 -0.73024 -0.00010 0.00000 -0.01047 -0.01049 -0.74073 D7 1.35762 0.00054 0.00000 -0.00330 -0.00328 1.35435 D8 0.00358 -0.00011 0.00000 -0.00396 -0.00395 -0.00037 D9 3.13782 -0.00008 0.00000 -0.00273 -0.00273 3.13509 D10 -0.00431 0.00006 0.00000 0.00243 0.00244 -0.00187 D11 3.13431 0.00023 0.00000 0.00855 0.00857 -3.14030 D12 -0.00145 -0.00007 0.00000 -0.00193 -0.00194 -0.00339 D13 -3.12404 -0.00013 0.00000 -0.00640 -0.00643 -3.13047 D14 -0.00134 0.00011 0.00000 0.00370 0.00369 0.00234 D15 -3.13572 0.00007 0.00000 0.00249 0.00249 -3.13323 D16 0.00384 -0.00001 0.00000 -0.00040 -0.00040 0.00344 D17 -3.13492 -0.00017 0.00000 -0.00627 -0.00625 -3.14116 D18 3.12419 0.00011 0.00000 0.00476 0.00474 3.12893 D19 -0.01456 -0.00006 0.00000 -0.00110 -0.00110 -0.01567 D20 1.77699 -0.00001 0.00000 -0.00153 -0.00154 1.77545 D21 -0.35188 -0.00000 0.00000 -0.00222 -0.00222 -0.35411 D22 -2.41554 -0.00003 0.00000 -0.00244 -0.00244 -2.41797 D23 -1.34123 -0.00012 0.00000 -0.00712 -0.00712 -1.34835 D24 2.81308 -0.00011 0.00000 -0.00781 -0.00781 2.80527 D25 0.74942 -0.00013 0.00000 -0.00802 -0.00802 0.74140 D26 0.01379 0.00008 0.00000 0.00554 0.00550 0.01929 D27 -3.08378 0.00017 0.00000 0.00969 0.00966 -3.07411 D28 -0.01566 0.00012 0.00000 0.00480 0.00477 -0.01089 D29 3.14153 -0.00002 0.00000 -0.00411 -0.00417 3.13736 D30 1.13690 0.00021 0.00000 0.01338 0.01338 1.15028 D31 -0.96463 -0.00044 0.00000 0.00088 0.00088 -0.96375 D32 -3.04798 0.00019 0.00000 0.01245 0.01245 -3.03553 D33 -3.04444 0.00016 0.00000 0.01329 0.01328 -3.03116 D34 1.13722 -0.00049 0.00000 0.00079 0.00079 1.13801 D35 -0.94613 0.00013 0.00000 0.01236 0.01235 -0.93378 D36 -0.96972 0.00046 0.00000 0.01683 0.01683 -0.95289 D37 -3.07125 -0.00019 0.00000 0.00432 0.00434 -3.06692 D38 1.12858 0.00044 0.00000 0.01589 0.01590 1.14448 D39 -0.07917 0.00059 0.00000 0.08180 0.08180 0.00263 D40 3.12088 0.00047 0.00000 0.07383 0.07380 -3.08850 D41 1.95008 0.00117 0.00000 0.09020 0.09023 2.04032 D42 -1.13305 0.00105 0.00000 0.08223 0.08223 -1.05081 D43 -2.20813 -0.00038 0.00000 0.07106 0.07106 -2.13706 D44 0.99193 -0.00050 0.00000 0.06309 0.06306 1.05499 D45 0.13922 -0.00049 0.00000 -0.01321 -0.01322 0.12600 D46 -2.99998 -0.00063 0.00000 -0.02117 -0.02118 -3.02116 D47 -1.88944 0.00002 0.00000 -0.00877 -0.00874 -1.89819 D48 1.25453 -0.00012 0.00000 -0.01673 -0.01670 1.23784 D49 2.27072 0.00025 0.00000 -0.00007 -0.00009 2.27063 D50 -0.86848 0.00010 0.00000 -0.00802 -0.00805 -0.87653 D51 -3.11096 -0.00023 0.00000 -0.01101 -0.01098 -3.12195 D52 -0.04621 0.00035 0.00000 0.01146 0.01145 -0.03476 D53 -0.02569 0.00003 0.00000 -0.00272 -0.00275 -0.02843 D54 3.03907 0.00061 0.00000 0.01975 0.01969 3.05876 D55 0.06885 -0.00009 0.00000 -0.00262 -0.00263 0.06621 D56 -3.12760 0.00019 0.00000 0.00665 0.00664 -3.12096 D57 -3.01546 -0.00019 0.00000 -0.01039 -0.01044 -3.02590 D58 0.07127 0.00009 0.00000 -0.00112 -0.00116 0.07011 D59 -3.13631 -0.00041 0.00000 -0.01715 -0.01707 3.12980 D60 -0.05230 0.00026 0.00000 0.00671 0.00673 -0.04557 D61 0.07863 -0.00089 0.00000 -0.03816 -0.03817 0.04046 D62 -3.12055 -0.00022 0.00000 -0.01430 -0.01437 -3.13492 D63 -3.11707 0.00062 0.00000 0.02047 0.02052 -3.09656 D64 0.09539 -0.00015 0.00000 -0.00612 -0.00608 0.08930 D65 0.08283 0.00001 0.00000 -0.00344 -0.00344 0.07940 D66 -2.98789 -0.00076 0.00000 -0.03003 -0.03004 -3.01793 D67 -0.03648 -0.00006 0.00000 -0.00140 -0.00140 -0.03788 D68 3.03126 0.00073 0.00000 0.02624 0.02627 3.05754 D69 3.04528 0.00043 0.00000 0.01356 0.01350 3.05878 D70 -0.04033 0.00008 0.00000 0.00382 0.00381 -0.03651 D71 0.05450 -0.00013 0.00000 -0.00472 -0.00473 0.04977 D72 -3.13732 -0.00017 0.00000 -0.00922 -0.00922 3.13665 D73 -3.08943 0.00001 0.00000 0.00306 0.00306 -3.08637 D74 0.00194 -0.00003 0.00000 -0.00143 -0.00143 0.00051 D75 0.01030 -0.00021 0.00000 -0.01317 -0.01319 -0.00289 D76 3.13531 -0.00003 0.00000 -0.00360 -0.00364 3.13167 D77 -3.11467 -0.00024 0.00000 -0.01124 -0.01125 -3.12592 D78 0.01034 -0.00005 0.00000 -0.00167 -0.00170 0.00864 D79 -3.00738 0.00005 0.00000 0.00244 0.00245 -3.00494 D80 0.13347 0.00004 0.00000 0.00195 0.00196 0.13543 D81 0.15165 -0.00012 0.00000 -0.00755 -0.00756 0.14409 D82 -2.99069 -0.00013 0.00000 -0.00804 -0.00805 -2.99873 D83 -3.13750 -0.00007 0.00000 -0.00295 -0.00294 -3.14044 D84 0.01625 -0.00012 0.00000 -0.00530 -0.00530 0.01095 D85 0.00484 -0.00006 0.00000 -0.00246 -0.00246 0.00238 D86 -3.12460 -0.00011 0.00000 -0.00482 -0.00482 -3.12942 D87 3.13639 0.00008 0.00000 0.00331 0.00331 3.13971 D88 -0.00378 0.00009 0.00000 0.00388 0.00389 0.00011 D89 -0.00592 0.00007 0.00000 0.00283 0.00283 -0.00309 D90 3.13709 0.00008 0.00000 0.00340 0.00341 3.14050 D91 -0.00059 0.00001 0.00000 0.00029 0.00029 -0.00030 D92 -3.13873 -0.00001 0.00000 -0.00035 -0.00035 -3.13908 D93 3.12910 0.00007 0.00000 0.00262 0.00262 3.13172 D94 -0.00904 0.00005 0.00000 0.00198 0.00198 -0.00706 D95 -0.00265 0.00004 0.00000 0.00154 0.00154 -0.00111 D96 3.14077 0.00001 0.00000 0.00028 0.00028 3.14105 D97 3.13550 0.00005 0.00000 0.00217 0.00217 3.13767 D98 -0.00426 0.00002 0.00000 0.00091 0.00091 -0.00335 D99 0.00157 -0.00003 0.00000 -0.00117 -0.00117 0.00041 D100 -3.14000 -0.00005 0.00000 -0.00194 -0.00193 3.14126 D101 3.14133 0.00000 0.00000 0.00010 0.00010 3.14143 D102 -0.00024 -0.00002 0.00000 -0.00067 -0.00067 -0.00091 D103 0.00276 -0.00003 0.00000 -0.00105 -0.00105 0.00171 D104 -3.14027 -0.00004 0.00000 -0.00162 -0.00162 3.14130 D105 -3.13885 -0.00001 0.00000 -0.00028 -0.00028 -3.13913 D106 0.00130 -0.00002 0.00000 -0.00085 -0.00085 0.00045 Item Value Threshold Converged? Maximum Force 0.012142 0.000450 NO RMS Force 0.001880 0.000300 NO Maximum Displacement 0.224538 0.001800 NO RMS Displacement 0.046691 0.001200 NO Predicted change in Energy=-1.515039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.091939 5.335312 7.711052 2 9 0 -0.397731 7.451126 1.413425 3 9 0 3.000917 10.184467 4.698556 4 8 0 2.638939 5.921762 5.023531 5 1 0 1.698624 5.733687 4.908192 6 7 0 5.283230 6.064554 1.683332 7 7 0 4.981565 8.121264 2.559844 8 7 0 4.760997 7.164387 3.506606 9 7 0 1.834474 7.724776 8.746958 10 7 0 0.006296 9.134672 16.003866 11 6 0 5.292103 7.414767 1.489062 12 6 0 4.945489 5.944714 2.955811 13 6 0 4.373372 7.518351 4.857242 14 6 0 2.848102 7.325924 5.120247 15 6 0 1.984936 8.124874 4.071553 16 6 0 1.140927 7.433459 3.196022 17 6 0 0.406057 8.148259 2.263864 18 6 0 0.436471 9.543705 2.200665 19 6 0 1.305075 10.210278 3.043170 20 6 0 2.067724 9.514318 3.933304 21 6 0 2.487071 7.838793 6.463451 22 6 0 2.133003 7.119105 7.586975 23 6 0 1.697703 5.502647 9.348866 24 6 0 1.598172 6.850185 9.734403 25 6 0 1.258197 7.325451 11.088549 26 6 0 1.166727 6.437386 12.171246 27 6 0 0.844932 6.897072 13.438981 28 6 0 0.607942 8.264457 13.644980 29 6 0 0.698402 9.161678 12.569548 30 6 0 1.021471 8.692382 11.306586 31 6 0 0.275305 8.742388 14.950065 32 1 0 5.536233 7.881302 0.546466 33 1 0 4.826765 5.028588 3.511768 34 1 0 1.076016 6.354023 3.185373 35 1 0 -0.246650 10.055929 1.528244 36 1 0 2.501758 8.912960 6.601888 37 1 0 1.540036 4.624729 9.956493 38 1 0 1.354432 5.379630 12.038107 39 1 0 0.779129 6.204322 14.268055 40 1 0 0.515334 10.216985 12.727748 41 1 0 1.091408 9.382112 10.476504 42 1 0 4.657523 8.554218 5.019254 43 1 0 4.914582 6.885003 5.561146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094733 0.000000 3 F 5.780630 5.460224 0.000000 4 O 2.804622 4.959151 4.290371 0.000000 5 H 2.858221 4.422408 4.642129 0.965851 0.000000 6 N 6.859267 5.853952 5.592335 4.262581 4.833073 7 N 6.530422 5.540775 3.571254 4.049130 4.689665 8 N 5.305352 5.574594 3.693170 2.889344 3.659163 9 N 2.617045 7.670614 4.878547 4.214490 4.326548 10 N 9.357126 14.692805 11.742226 11.739734 11.727944 11 C 7.299202 5.690453 4.818882 4.664849 5.237324 12 C 5.579107 5.761791 4.979360 3.097768 3.794529 13 C 4.256152 5.884540 3.002830 2.363261 3.215882 14 C 3.353594 4.928654 2.893517 1.422945 1.975218 15 C 4.586836 3.632724 2.380604 2.487505 2.549454 16 C 5.068742 2.354874 3.644889 2.805184 2.476242 17 C 6.358202 1.362099 4.099655 4.190324 3.807015 18 C 7.128500 2.386320 3.636814 5.092927 4.841484 19 C 6.795114 3.628848 2.369989 4.908400 4.865496 20 C 5.633477 4.084729 1.380420 3.797543 3.921710 21 C 2.824900 5.828819 2.980114 2.402383 2.733488 22 C 1.788575 6.680387 4.300312 2.874169 3.046957 23 C 1.692884 8.435558 6.726306 4.446359 4.446681 24 C 2.575382 8.578078 6.200394 4.912991 4.954692 25 C 4.007900 9.816614 7.214087 6.376616 6.397226 26 C 4.686567 10.918145 8.558386 7.315948 7.316424 27 C 6.066571 12.102280 9.583855 8.659647 8.651972 28 C 6.781861 12.299749 9.457869 9.162017 9.161106 29 C 6.339401 11.339602 8.264393 8.438312 8.452689 30 C 5.034251 10.071220 7.057662 7.054737 7.081798 31 C 8.204367 13.614733 10.705233 10.586727 10.579100 32 H 8.347246 6.012370 5.382587 5.681392 6.193879 33 H 5.020692 6.129200 5.596898 2.805311 3.497489 34 H 4.748858 2.552521 4.546127 2.451205 1.934054 35 H 8.122828 2.611705 4.540274 6.134736 5.821504 36 H 3.767992 6.120796 2.342768 3.384862 3.690719 37 H 2.418993 9.204752 7.790428 5.217662 5.171101 38 H 4.389679 10.965630 8.925603 7.151793 7.146993 39 H 6.743362 12.968462 10.599679 9.433979 9.416688 40 H 7.175211 11.683217 8.405184 9.072684 9.090963 41 H 5.002537 9.385395 6.137970 6.641068 6.684745 42 H 4.918268 6.306695 2.346252 3.317306 4.089353 43 H 3.871815 6.763486 3.910580 2.528915 3.477680 6 7 8 9 10 6 N 0.000000 7 N 2.255955 0.000000 8 N 2.192416 1.364046 0.000000 9 N 8.033994 6.952823 6.028255 0.000000 10 N 15.567574 14.370874 13.515574 7.615298 0.000000 11 C 1.364146 1.319904 2.101249 8.045393 15.542760 12 C 1.321981 2.212569 1.350931 6.810610 14.311646 13 C 3.607641 2.451824 1.449056 4.649569 12.080193 14 C 4.396964 3.426353 2.507809 3.786760 11.393006 15 C 4.563689 3.356346 2.991357 4.694904 12.137331 16 C 4.617446 3.953265 3.643319 5.601675 12.970057 17 C 5.335322 4.585151 4.634427 6.652084 13.781164 18 C 5.988589 4.776005 5.105699 6.936632 13.815959 19 C 5.904397 4.256073 4.629861 6.244291 13.069943 20 C 5.225201 3.509624 3.599718 5.140829 12.251207 21 C 5.815150 4.641168 3.790581 2.377663 9.942488 22 C 6.774143 5.864356 4.853640 1.342205 8.912320 23 C 8.481283 7.983215 6.802732 2.306265 7.767979 24 C 8.889129 8.033510 6.991970 1.340073 6.859965 25 C 10.307708 9.339999 8.353527 2.444300 5.385247 26 C 11.273018 10.476997 9.408682 3.718738 4.828140 27 C 12.593128 11.703247 10.679846 4.866146 3.505539 28 C 13.029924 11.917606 11.011116 5.078018 2.585265 29 C 12.211573 10.937189 10.130685 4.238814 3.503467 30 C 10.847815 9.618420 8.783992 2.854634 4.826038 31 C 14.431089 13.268469 12.392106 6.476503 1.156179 32 H 2.158019 2.102125 3.142830 8.998643 16.464579 33 H 2.150526 3.239563 2.136818 6.605334 14.005334 34 H 4.476669 4.332175 3.786683 5.778014 13.160171 35 H 6.821635 5.669335 6.111584 7.866077 14.507113 36 H 6.327890 4.807738 4.212178 2.541333 9.730040 37 H 9.194008 8.875826 7.643657 3.340653 7.698225 38 H 11.096213 10.512379 9.358235 4.069621 5.625395 39 H 13.367188 12.586395 11.514590 5.823062 3.492458 40 H 12.726140 11.301572 10.600636 4.878312 3.487617 41 H 10.290648 8.910474 8.183133 2.508035 5.638301 42 H 4.209313 2.518164 2.056804 4.749037 11.942887 43 H 3.980763 3.246635 2.079129 4.510175 11.755964 11 12 13 14 15 11 C 0.000000 12 C 2.105362 0.000000 13 C 3.492769 2.533593 0.000000 14 C 4.377961 3.315352 1.559695 0.000000 15 C 4.255686 3.842246 2.586465 1.575797 0.000000 16 C 4.488466 4.092525 3.635321 2.574617 1.398914 17 C 5.001178 5.093216 4.781421 3.846914 2.400239 18 C 5.349385 5.818438 5.163201 4.388448 2.812658 19 C 5.111411 5.608501 4.466741 3.874878 2.422538 20 C 4.558405 4.688187 3.186465 2.609002 1.398757 21 C 5.726478 4.683471 2.498144 1.482422 2.460723 22 C 6.874000 5.544092 3.553884 2.576604 3.659466 23 C 8.851691 7.184336 5.603298 4.746470 5.899882 24 C 9.052598 7.614047 5.651095 4.804069 5.817413 25 C 10.412998 9.035705 6.969268 6.176440 7.099680 26 C 11.492739 9.972262 8.058890 7.302951 8.313971 27 C 12.761109 11.296832 9.299576 8.567259 9.516082 28 C 13.054872 11.766642 9.589550 8.863985 9.672958 29 C 12.121508 10.991385 8.699746 7.967639 8.657139 30 C 10.782132 9.627203 7.362582 6.593525 7.320931 31 C 14.426693 13.171930 10.961637 10.259190 11.029334 32 H 1.079695 3.147109 4.479595 5.334226 5.009718 33 H 3.162551 1.078179 2.866145 3.432210 4.239851 34 H 4.666694 3.897827 3.875998 2.797967 2.178844 35 H 6.136372 6.774832 6.234271 5.471097 3.895814 36 H 6.014283 5.298696 2.914045 2.198612 2.700145 37 H 9.672626 7.896139 6.511773 5.691815 6.861594 38 H 11.442438 9.782796 8.077929 7.340020 8.449845 39 H 13.606424 12.057894 10.159165 9.445688 10.445628 40 H 12.529087 11.548564 9.171257 8.466056 9.025873 41 H 10.113872 9.123073 6.769120 6.000280 6.588053 42 H 3.763416 3.339197 1.086283 2.189272 2.867960 43 H 4.123716 2.769994 1.090650 2.158504 3.512690 16 17 18 19 20 16 C 0.000000 17 C 1.385602 0.000000 18 C 2.437238 1.397207 0.000000 19 C 2.785863 2.380646 1.381524 0.000000 20 C 2.394266 2.722918 2.379892 1.363206 0.000000 21 C 3.557035 4.697119 5.028223 4.326589 3.063475 22 C 4.512594 5.690080 6.145668 5.557605 4.369281 23 C 6.472675 7.672345 8.307685 7.878943 6.749721 24 C 6.580251 7.675616 8.084665 7.493245 6.400846 25 C 7.894137 8.903832 9.197301 8.547078 7.526220 26 C 9.030364 10.082754 10.468761 9.878037 8.839852 27 C 10.261264 11.253503 11.552976 10.920712 9.934943 28 C 10.495492 11.383500 11.516867 10.801416 9.899988 29 C 9.541780 10.359518 10.379223 9.603098 8.751234 30 C 8.208557 9.079957 9.164320 8.406455 7.492363 31 C 11.858336 12.700779 12.775574 12.041150 11.188283 32 H 5.151643 5.416588 5.613157 5.436943 5.115464 33 H 4.412313 5.552682 6.432725 6.282658 5.283159 34 H 1.081438 2.125396 3.398931 3.865668 3.395636 35 H 3.403557 2.146245 1.086820 2.174092 3.381417 36 H 3.954834 4.878031 4.902450 3.972349 2.769721 37 H 7.331590 8.536844 9.250245 8.890871 7.775946 38 H 9.079993 10.202968 10.721820 10.210117 9.126459 39 H 11.145922 12.166292 12.525605 11.929892 10.928111 40 H 9.949532 10.666979 10.548886 9.716728 8.958008 41 H 7.536917 8.333040 8.303286 7.482377 6.616958 42 H 4.116640 5.082513 5.171151 4.229225 2.967851 43 H 4.487213 5.726664 6.197983 5.515994 4.203304 21 22 23 24 25 21 C 0.000000 22 C 1.380442 0.000000 23 C 3.795563 2.430367 0.000000 24 C 3.530809 2.229307 1.405135 0.000000 25 C 4.813021 3.615091 2.557787 1.474846 0.000000 26 C 6.023800 4.734339 3.020182 2.508934 1.403303 27 C 7.227826 5.996199 4.404620 3.780670 2.424630 28 C 7.435501 6.351147 5.222238 4.274732 2.799984 29 C 6.498752 5.572810 4.975932 3.767046 2.424554 30 C 5.131525 4.188819 3.803205 2.489585 1.404308 31 C 8.816519 7.765384 6.625147 5.703818 4.229078 32 H 6.656569 7.856951 9.893157 10.049363 11.390613 33 H 4.699347 5.313561 6.639840 7.243150 8.684346 34 H 3.865413 4.590934 6.252998 6.588522 7.964738 35 H 6.061781 7.141141 9.256080 9.001178 10.055819 36 H 1.083150 2.079493 4.452261 3.857999 4.919020 37 H 4.840292 3.491151 1.079263 2.237266 2.941918 38 H 6.197350 4.841954 2.713850 2.743901 2.167289 39 H 8.154777 6.877981 5.053172 4.652093 3.405245 40 H 6.984623 6.216209 5.919444 4.633357 3.405847 41 H 4.520431 3.815167 4.085268 2.686667 2.152272 42 H 2.703405 3.876331 6.067797 5.873328 7.064108 43 H 2.759833 3.449054 5.158105 5.330653 6.641937 26 27 28 29 30 26 C 0.000000 27 C 1.386368 0.000000 28 C 2.412949 1.402976 0.000000 29 C 2.792802 2.430191 1.403476 0.000000 30 C 2.419451 2.793101 2.412927 1.385527 0.000000 31 C 3.718804 2.452151 1.429095 2.453911 3.719436 32 H 12.502519 13.754779 14.000212 13.022997 11.697055 33 H 9.506164 10.857983 11.443396 10.778181 9.416095 34 H 8.986718 10.270579 10.642943 9.802462 8.451331 35 H 11.329826 12.370755 12.278232 11.117697 9.954062 36 H 6.239273 7.318109 7.322039 6.239144 4.937012 37 H 2.886212 4.215974 5.265108 5.302859 4.317113 38 H 1.082501 2.127127 3.385486 3.875138 3.408858 39 H 2.145031 1.082402 2.159092 3.411363 3.875496 40 H 3.875484 3.411203 2.159226 1.082688 2.144829 41 H 3.398417 3.874590 3.394428 2.140999 1.081506 42 H 8.235145 9.390090 9.533426 8.546963 7.264331 43 H 7.611846 8.866932 9.262744 8.489825 7.171682 31 32 33 34 35 31 C 0.000000 32 H 15.358467 0.000000 33 H 12.858567 4.175444 0.000000 34 H 12.031351 5.402772 3.991419 0.000000 35 H 13.496040 6.255767 7.412696 4.266102 0.000000 36 H 8.641658 6.851313 5.481135 4.500386 5.882345 37 H 6.594728 10.729560 7.245700 7.003845 10.184574 38 H 4.577353 12.482132 9.212968 8.910548 11.614149 39 H 2.675959 14.619312 11.552637 11.087669 13.348777 40 H 2.677824 13.380900 11.421129 10.309887 11.226551 41 H 4.592170 10.982465 9.022949 7.894945 9.072804 42 H 10.856346 4.607687 3.838128 4.585975 6.204288 43 H 10.636004 5.150347 2.766575 4.545417 7.277182 36 37 38 39 40 36 H 0.000000 37 H 5.528762 0.000000 38 H 6.584319 2.222035 0.000000 39 H 8.311094 4.654424 2.446173 0.000000 40 H 6.570580 6.324808 4.957791 4.306227 0.000000 41 H 4.149920 4.806701 4.304376 4.956988 2.469205 42 H 2.698286 7.038177 8.381689 10.300692 8.907491 43 H 3.319258 5.984603 7.542668 9.663103 9.045202 41 42 43 41 H 0.000000 42 H 6.571465 0.000000 43 H 6.709170 1.773698 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): 0.3084328 0.0577895 0.0547213 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 2788.6675594463 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.62D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= -0.040117 0.008785 -0.004681 Rot= 0.999999 -0.000031 -0.000325 0.001090 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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2325 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2882 1381. Error on total polarization charges = 0.02516 SCF Done: E(RB3LYP) = -1755.13302054 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0034 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 -0.000206490 0.001949087 0.004610700 2 9 -0.002283803 -0.001717845 -0.002055136 3 9 0.002907394 0.002198135 0.004153648 4 8 0.000398323 0.002066100 0.000186488 5 1 0.000286881 -0.000151895 0.000043254 6 7 0.000765372 -0.001409608 -0.001642863 7 7 0.000094723 0.001765140 0.001223382 8 7 0.000410980 -0.000020510 -0.003258689 9 7 -0.000943181 -0.002180717 0.003990837 10 7 -0.000024838 -0.000160109 0.000142252 11 6 -0.000977514 -0.001896014 0.002651837 12 6 -0.000100008 0.001252086 0.000458378 13 6 0.001009090 0.000723455 0.001995648 14 6 -0.001431251 -0.002240557 -0.003514179 15 6 0.003690611 0.000446743 0.003698277 16 6 -0.000846255 -0.000688487 -0.000885541 17 6 0.002108399 0.004377184 0.001816752 18 6 -0.001393033 -0.007886766 -0.000483237 19 6 0.002574594 0.011176586 0.001290537 20 6 -0.006789260 -0.008711435 -0.004762404 21 6 -0.000375815 0.000029876 0.001432862 22 6 0.000533261 -0.000715701 -0.004638996 23 6 0.000383038 -0.004240318 -0.005236301 24 6 0.000550734 0.006623077 0.000240119 25 6 -0.000212828 -0.000323438 0.000433102 26 6 0.000196355 -0.000392267 -0.000671710 27 6 -0.000182826 0.000519498 0.000742399 28 6 0.000176623 -0.000948171 -0.000429854 29 6 -0.000144974 0.000421880 0.000318593 30 6 0.000278864 -0.000556073 -0.000571819 31 6 -0.000018756 0.000503533 0.000049110 32 1 -0.000108425 -0.000096460 0.000233438 33 1 0.000057785 -0.000045364 -0.000262735 34 1 -0.000550563 0.000252215 -0.000164682 35 1 -0.000020342 -0.000042244 -0.000369790 36 1 0.000441998 0.000645614 -0.000457393 37 1 -0.000005555 0.000041142 0.000247304 38 1 -0.000120782 0.000163366 0.000080020 39 1 0.000000050 0.000073301 -0.000050418 40 1 0.000012536 -0.000126419 0.000010501 41 1 -0.000056537 0.000088834 -0.000007328 42 1 -0.000030486 -0.000528896 -0.000169284 43 1 -0.000054090 -0.000237555 -0.000417080 ------------------------------------------------------------------- Cartesian Forces: Max 0.011176586 RMS 0.002283297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006436944 RMS 0.001121779 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.74D-03 DEPred=-1.52D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9965D-01 Trust test= 1.15D+00 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00349 0.01003 0.01076 0.01089 Eigenvalues --- 0.01300 0.01366 0.01469 0.01507 0.01608 Eigenvalues --- 0.01690 0.01695 0.01755 0.01774 0.01899 Eigenvalues --- 0.01963 0.02022 0.02055 0.02059 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02163 0.02172 Eigenvalues --- 0.02183 0.02189 0.02192 0.02218 0.02246 Eigenvalues --- 0.02284 0.02286 0.02382 0.02417 0.02460 Eigenvalues --- 0.02488 0.02528 0.04214 0.05380 0.05504 Eigenvalues --- 0.06790 0.07413 0.09470 0.12101 0.12884 Eigenvalues --- 0.15986 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.16163 0.17177 0.18379 0.22001 0.22039 Eigenvalues --- 0.22071 0.22968 0.23489 0.23513 0.23703 Eigenvalues --- 0.23826 0.24069 0.24363 0.24971 0.24976 Eigenvalues --- 0.24987 0.24989 0.24997 0.24999 0.24999 Eigenvalues --- 0.25000 0.25541 0.26490 0.26973 0.29647 Eigenvalues --- 0.33355 0.34366 0.34591 0.35089 0.35163 Eigenvalues --- 0.35229 0.35507 0.35538 0.35554 0.35655 Eigenvalues --- 0.35719 0.35724 0.36015 0.36039 0.36129 Eigenvalues --- 0.38632 0.40990 0.41434 0.41465 0.42183 Eigenvalues --- 0.42460 0.42639 0.43921 0.45154 0.45202 Eigenvalues --- 0.46010 0.46400 0.46579 0.46876 0.47424 Eigenvalues --- 0.47964 0.48762 0.50051 0.50585 0.51999 Eigenvalues --- 0.52737 0.53360 0.54008 0.54197 0.55154 Eigenvalues --- 0.59094 0.62486 1.30737 RFO step: Lambda=-3.34100225D-03 EMin= 2.29999905D-03 Quartic linear search produced a step of 0.26300. Iteration 1 RMS(Cart)= 0.10071221 RMS(Int)= 0.00559445 Iteration 2 RMS(Cart)= 0.01002074 RMS(Int)= 0.00017061 Iteration 3 RMS(Cart)= 0.00009247 RMS(Int)= 0.00016232 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37992 -0.00107 -0.00203 -0.01305 -0.01510 3.36482 R2 3.19909 -0.00364 -0.00614 -0.03780 -0.04395 3.15514 R3 2.57399 0.00351 0.00331 0.02159 0.02490 2.59889 R4 2.60862 0.00534 0.00375 0.02875 0.03250 2.64111 R5 1.82519 -0.00026 -0.00010 -0.00100 -0.00110 1.82410 R6 2.68898 -0.00200 -0.00090 -0.00991 -0.01081 2.67817 R7 2.57786 -0.00023 0.00023 0.00034 0.00056 2.57842 R8 2.49818 -0.00050 0.00218 0.00744 0.00961 2.50779 R9 2.57767 -0.00168 0.00071 -0.00162 -0.00091 2.57676 R10 2.49426 0.00034 0.00014 0.00128 0.00142 2.49568 R11 2.55289 -0.00012 -0.00181 -0.00738 -0.00919 2.54370 R12 2.73832 0.00070 0.00122 0.00717 0.00839 2.74671 R13 2.53640 0.00274 0.00082 0.00978 0.01060 2.54700 R14 2.53237 -0.00254 -0.00254 -0.01589 -0.01841 2.51397 R15 2.18486 0.00008 0.00029 0.00123 0.00152 2.18638 R16 2.04033 -0.00027 -0.00007 -0.00129 -0.00137 2.03896 R17 2.03746 -0.00010 -0.00036 -0.00176 -0.00212 2.03535 R18 2.94740 0.00085 0.00088 0.00762 0.00850 2.95590 R19 2.05278 -0.00054 -0.00014 -0.00259 -0.00273 2.05005 R20 2.06103 -0.00016 -0.00067 -0.00318 -0.00385 2.05718 R21 2.97782 -0.00147 0.00002 -0.00755 -0.00753 2.97030 R22 2.80137 0.00064 0.00018 0.00319 0.00338 2.80475 R23 2.64356 0.00095 -0.00090 -0.00104 -0.00212 2.64145 R24 2.64327 -0.00121 0.00104 0.00067 0.00190 2.64516 R25 2.61841 -0.00026 -0.00070 -0.00386 -0.00491 2.61350 R26 2.04362 -0.00022 -0.00040 -0.00236 -0.00276 2.04086 R27 2.64034 -0.00218 0.00030 -0.00530 -0.00517 2.63517 R28 2.61070 0.00498 0.00431 0.03024 0.03472 2.64542 R29 2.05379 0.00022 -0.00011 0.00043 0.00032 2.05411 R30 2.57609 0.00260 0.00153 0.01289 0.01476 2.59084 R31 2.60866 -0.00105 -0.00230 -0.01185 -0.01415 2.59451 R32 2.04686 0.00059 0.00009 0.00256 0.00265 2.04951 R33 2.65532 0.00363 0.00362 0.02451 0.02815 2.68347 R34 2.03951 0.00011 -0.00023 -0.00048 -0.00071 2.03880 R35 2.78705 -0.00017 -0.00032 -0.00190 -0.00222 2.78484 R36 2.65186 -0.00001 0.00018 0.00068 0.00086 2.65272 R37 2.65376 -0.00039 0.00053 0.00088 0.00141 2.65516 R38 2.61986 0.00055 -0.00028 0.00048 0.00020 2.62005 R39 2.04563 -0.00019 -0.00079 -0.00377 -0.00456 2.04107 R40 2.65124 -0.00047 0.00027 -0.00031 -0.00003 2.65121 R41 2.04544 -0.00009 -0.00065 -0.00285 -0.00350 2.04194 R42 2.65219 0.00005 0.00039 0.00163 0.00202 2.65421 R43 2.70060 0.00030 -0.00050 -0.00098 -0.00148 2.69912 R44 2.61827 0.00030 -0.00065 -0.00170 -0.00234 2.61592 R45 2.04598 -0.00012 -0.00056 -0.00263 -0.00318 2.04280 R46 2.04375 0.00006 -0.00054 -0.00187 -0.00241 2.04134 A1 1.54467 0.00131 -0.00098 0.00276 0.00168 1.54635 A2 1.92131 0.00037 0.00111 0.00734 0.00845 1.92976 A3 1.80130 -0.00207 0.00234 -0.00224 0.00010 1.80140 A4 1.79839 -0.00201 0.00258 -0.00147 0.00112 1.79951 A5 1.90527 0.00111 -0.00036 0.00407 0.00369 1.90896 A6 2.11629 -0.00005 0.00163 0.00633 0.00793 2.12422 A7 2.26152 -0.00107 -0.00126 -0.01023 -0.01152 2.25000 A8 1.96225 0.00083 -0.00235 -0.00376 -0.00611 1.95614 A9 1.99625 0.00234 -0.00344 0.00057 -0.00287 1.99338 A10 2.15734 -0.00115 0.00168 -0.00024 0.00144 2.15878 A11 2.12958 -0.00119 0.00175 -0.00036 0.00138 2.13096 A12 1.92356 0.00063 -0.00113 -0.00091 -0.00204 1.92152 A13 2.21617 -0.00057 0.00145 0.00172 0.00315 2.21932 A14 2.14345 -0.00006 -0.00032 -0.00083 -0.00116 2.14229 A15 1.96995 -0.00018 -0.00197 -0.00925 -0.01125 1.95869 A16 1.87756 0.00017 0.00057 0.00651 0.00713 1.88469 A17 1.90389 -0.00035 -0.00027 -0.00944 -0.00975 1.89414 A18 1.92656 0.00023 0.00083 0.00866 0.00950 1.93606 A19 1.88052 0.00006 0.00097 0.00141 0.00226 1.88279 A20 1.90466 0.00007 -0.00010 0.00213 0.00202 1.90668 A21 1.82764 -0.00124 0.00039 -0.00337 -0.00310 1.82454 A22 1.95473 0.00048 0.00239 0.01824 0.02058 1.97531 A23 1.94678 0.00133 0.00137 0.01545 0.01684 1.96362 A24 1.94003 0.00193 0.00036 0.01545 0.01533 1.95536 A25 1.92652 -0.00042 -0.00402 -0.02356 -0.02753 1.89899 A26 1.86940 -0.00197 -0.00052 -0.02161 -0.02216 1.84724 A27 2.09025 0.00191 -0.00170 0.00431 0.00226 2.09251 A28 2.13767 -0.00092 0.00333 0.00860 0.01157 2.14923 A29 2.05422 -0.00096 -0.00153 -0.01090 -0.01277 2.04145 A30 2.07837 -0.00064 -0.00212 -0.01377 -0.01651 2.06187 A31 2.13615 0.00083 -0.00024 0.00593 0.00584 2.14199 A32 2.06742 -0.00019 0.00268 0.00865 0.01150 2.07893 A33 2.05893 -0.00043 -0.00165 -0.00830 -0.00979 2.04914 A34 2.08951 -0.00063 0.00042 -0.00138 -0.00080 2.08871 A35 2.13425 0.00106 0.00148 0.01010 0.01100 2.14526 A36 2.05781 0.00254 0.00542 0.03629 0.04168 2.09948 A37 2.07718 -0.00143 -0.00295 -0.02081 -0.02388 2.05330 A38 2.14730 -0.00111 -0.00210 -0.01494 -0.01717 2.13013 A39 2.09858 -0.00644 -0.01206 -0.07881 -0.09001 2.00857 A40 2.05721 -0.00305 -0.00344 -0.02949 -0.03364 2.02357 A41 2.08557 -0.00139 -0.00535 -0.02796 -0.03402 2.05155 A42 2.13952 0.00448 0.00890 0.05952 0.06852 2.20804 A43 2.23897 0.00111 -0.00027 0.00563 0.00535 2.24431 A44 2.04384 -0.00120 0.00019 -0.00800 -0.00783 2.03602 A45 2.00036 0.00010 0.00008 0.00235 0.00242 2.00278 A46 1.96599 -0.00131 0.00238 0.00260 0.00491 1.97089 A47 2.19235 0.00084 -0.00040 0.00249 0.00208 2.19443 A48 2.12372 0.00046 -0.00202 -0.00569 -0.00772 2.11600 A49 1.95707 0.00006 0.00164 0.00621 0.00775 1.96483 A50 2.09243 0.00020 -0.00131 -0.00292 -0.00430 2.08813 A51 2.23353 -0.00025 -0.00034 -0.00291 -0.00332 2.23021 A52 1.99459 -0.00088 -0.00070 -0.00738 -0.00807 1.98652 A53 2.10237 0.00114 0.00172 0.01264 0.01435 2.11672 A54 2.18620 -0.00026 -0.00099 -0.00528 -0.00629 2.17991 A55 2.11705 0.00019 -0.00199 -0.00667 -0.00865 2.10839 A56 2.08873 -0.00037 0.00051 -0.00001 0.00050 2.08923 A57 2.07741 0.00018 0.00148 0.00668 0.00815 2.08556 A58 2.10692 -0.00012 -0.00089 -0.00400 -0.00489 2.10203 A59 2.10852 0.00013 0.00091 0.00440 0.00531 2.11383 A60 2.06771 -0.00002 -0.00002 -0.00038 -0.00039 2.06731 A61 2.09052 -0.00011 -0.00088 -0.00392 -0.00481 2.08571 A62 2.09707 0.00008 -0.00056 -0.00162 -0.00218 2.09489 A63 2.09560 0.00003 0.00144 0.00555 0.00699 2.10258 A64 2.09401 0.00018 0.00200 0.00869 0.01069 2.10471 A65 2.09365 0.00004 -0.00078 -0.00279 -0.00357 2.09008 A66 2.09552 -0.00022 -0.00122 -0.00590 -0.00713 2.08840 A67 2.09090 -0.00007 -0.00136 -0.00566 -0.00702 2.08388 A68 2.09469 0.00000 0.00144 0.00549 0.00693 2.10162 A69 2.09759 0.00006 -0.00008 0.00017 0.00009 2.09768 A70 2.10660 -0.00007 -0.00034 -0.00177 -0.00212 2.10448 A71 2.08370 0.00011 0.00149 0.00655 0.00804 2.09174 A72 2.09289 -0.00004 -0.00115 -0.00478 -0.00593 2.08696 A73 3.14675 -0.00043 0.00178 -0.02321 -0.02143 3.12532 A74 3.14212 -0.00004 0.00024 -0.00171 -0.00148 3.14064 D1 -0.01754 0.00040 -0.00286 0.02049 0.01768 0.00014 D2 3.07361 0.00023 -0.00405 0.00695 0.00287 3.07648 D3 0.01111 -0.00040 0.00343 -0.01949 -0.01608 -0.00497 D4 3.13583 -0.00008 0.00297 0.00219 0.00515 3.14098 D5 -2.84502 -0.00080 -0.00471 -0.02512 -0.02980 -2.87482 D6 -0.74073 0.00102 -0.00276 0.00135 -0.00161 -0.74234 D7 1.35435 -0.00025 -0.00086 -0.00301 -0.00370 1.35064 D8 -0.00037 0.00017 -0.00104 0.00496 0.00394 0.00357 D9 3.13509 0.00003 -0.00072 -0.00147 -0.00218 3.13291 D10 -0.00187 -0.00007 0.00064 -0.00069 -0.00006 -0.00193 D11 -3.14030 -0.00004 0.00225 0.00586 0.00811 -3.13219 D12 -0.00339 0.00014 -0.00051 0.00610 0.00562 0.00223 D13 -3.13047 0.00005 -0.00169 -0.00457 -0.00637 -3.13684 D14 0.00234 -0.00019 0.00097 -0.00692 -0.00597 -0.00363 D15 -3.13323 -0.00005 0.00065 -0.00061 0.00004 -3.13319 D16 0.00344 -0.00004 -0.00011 -0.00348 -0.00359 -0.00016 D17 -3.14116 -0.00007 -0.00164 -0.00970 -0.01132 3.13071 D18 3.12893 0.00008 0.00125 0.00856 0.00974 3.13868 D19 -0.01567 0.00005 -0.00029 0.00234 0.00202 -0.01365 D20 1.77545 0.00027 -0.00040 0.01085 0.01040 1.78586 D21 -0.35411 -0.00003 -0.00059 0.00132 0.00072 -0.35338 D22 -2.41797 -0.00001 -0.00064 0.00027 -0.00032 -2.41830 D23 -1.34835 0.00014 -0.00187 -0.00240 -0.00432 -1.35267 D24 2.80527 -0.00016 -0.00205 -0.01194 -0.01400 2.79127 D25 0.74140 -0.00015 -0.00211 -0.01299 -0.01505 0.72636 D26 0.01929 -0.00027 0.00145 -0.01575 -0.01426 0.00504 D27 -3.07411 -0.00012 0.00254 -0.00306 -0.00050 -3.07461 D28 -0.01089 -0.00005 0.00125 0.00070 0.00198 -0.00891 D29 3.13736 0.00010 -0.00110 0.00453 0.00345 3.14080 D30 1.15028 -0.00028 0.00352 -0.02188 -0.01842 1.13186 D31 -0.96375 -0.00115 0.00023 -0.05007 -0.04989 -1.01363 D32 -3.03553 0.00036 0.00327 -0.01776 -0.01437 -3.04991 D33 -3.03116 -0.00002 0.00349 -0.01370 -0.01028 -3.04144 D34 1.13801 -0.00089 0.00021 -0.04189 -0.04175 1.09625 D35 -0.93378 0.00062 0.00325 -0.00958 -0.00624 -0.94002 D36 -0.95289 0.00023 0.00443 -0.00531 -0.00092 -0.95382 D37 -3.06692 -0.00063 0.00114 -0.03350 -0.03240 -3.09931 D38 1.14448 0.00087 0.00418 -0.00119 0.00312 1.14760 D39 0.00263 -0.00032 0.02151 -0.14576 -0.12432 -0.12169 D40 -3.08850 -0.00083 0.01941 -0.19355 -0.17443 3.02026 D41 2.04032 -0.00031 0.02373 -0.12836 -0.10435 1.93596 D42 -1.05081 -0.00083 0.02163 -0.17615 -0.15446 -1.20527 D43 -2.13706 -0.00094 0.01869 -0.16176 -0.14295 -2.28001 D44 1.05499 -0.00146 0.01659 -0.20955 -0.19306 0.86194 D45 0.12600 -0.00039 -0.00348 -0.01612 -0.01965 0.10635 D46 -3.02116 -0.00038 -0.00557 -0.02201 -0.02762 -3.04878 D47 -1.89819 0.00059 -0.00230 -0.00670 -0.00869 -1.90688 D48 1.23784 0.00060 -0.00439 -0.01260 -0.01667 1.22117 D49 2.27063 -0.00028 -0.00002 0.00168 0.00138 2.27201 D50 -0.87653 -0.00027 -0.00212 -0.00422 -0.00660 -0.88313 D51 -3.12195 0.00001 -0.00289 -0.01720 -0.02018 3.14106 D52 -0.03476 -0.00001 0.00301 0.00055 0.00345 -0.03130 D53 -0.02843 0.00050 -0.00072 0.02887 0.02757 -0.00087 D54 3.05876 0.00048 0.00518 0.04662 0.05120 3.10995 D55 0.06621 -0.00075 -0.00069 -0.03537 -0.03624 0.02997 D56 -3.12096 0.00017 0.00175 0.01687 0.01829 -3.10268 D57 -3.02590 -0.00134 -0.00275 -0.08263 -0.08537 -3.11127 D58 0.07011 -0.00041 -0.00031 -0.03039 -0.03084 0.03927 D59 3.12980 0.00002 -0.00449 -0.01687 -0.02156 3.10825 D60 -0.04557 -0.00005 0.00177 -0.00245 -0.00108 -0.04666 D61 0.04046 0.00001 -0.01004 -0.03387 -0.04417 -0.00371 D62 -3.13492 -0.00007 -0.00378 -0.01945 -0.02370 3.12457 D63 -3.09656 -0.00030 0.00540 -0.00428 0.00079 -3.09577 D64 0.08930 -0.00021 -0.00160 -0.01726 -0.01898 0.07033 D65 0.07940 -0.00023 -0.00090 -0.01882 -0.01997 0.05943 D66 -3.01793 -0.00014 -0.00790 -0.03181 -0.03973 -3.05766 D67 -0.03788 0.00026 -0.00037 0.01669 0.01636 -0.02152 D68 3.05754 0.00016 0.00691 0.03015 0.03693 3.09447 D69 3.05878 0.00094 0.00355 0.06097 0.06435 3.12313 D70 -0.03651 0.00004 0.00100 0.00790 0.00898 -0.02753 D71 0.04977 0.00034 -0.00124 0.01305 0.01178 0.06155 D72 3.13665 0.00010 -0.00242 -0.00139 -0.00380 3.13285 D73 -3.08637 0.00034 0.00080 0.01886 0.01966 -3.06671 D74 0.00051 0.00010 -0.00038 0.00442 0.00407 0.00458 D75 -0.00289 0.00036 -0.00347 0.01551 0.01203 0.00914 D76 3.13167 0.00021 -0.00096 0.01155 0.01060 -3.14092 D77 -3.12592 -0.00000 -0.00296 -0.00835 -0.01131 -3.13724 D78 0.00864 -0.00015 -0.00045 -0.01230 -0.01275 -0.00411 D79 -3.00494 -0.00013 0.00064 -0.00799 -0.00734 -3.01228 D80 0.13543 -0.00013 0.00052 -0.00842 -0.00790 0.12753 D81 0.14409 0.00004 -0.00199 -0.00372 -0.00571 0.13838 D82 -2.99873 0.00004 -0.00212 -0.00416 -0.00627 -3.00501 D83 -3.14044 -0.00003 -0.00077 -0.00395 -0.00472 3.13803 D84 0.01095 -0.00004 -0.00139 -0.00679 -0.00819 0.00276 D85 0.00238 -0.00003 -0.00065 -0.00352 -0.00416 -0.00178 D86 -3.12942 -0.00004 -0.00127 -0.00635 -0.00762 -3.13705 D87 3.13971 0.00001 0.00087 0.00352 0.00439 -3.13909 D88 0.00011 0.00003 0.00102 0.00490 0.00593 0.00604 D89 -0.00309 0.00001 0.00074 0.00308 0.00383 0.00074 D90 3.14050 0.00003 0.00090 0.00446 0.00537 -3.13732 D91 -0.00030 0.00002 0.00008 0.00126 0.00133 0.00103 D92 -3.13908 0.00001 -0.00009 0.00006 -0.00003 -3.13911 D93 3.13172 0.00003 0.00069 0.00405 0.00474 3.13646 D94 -0.00706 0.00002 0.00052 0.00286 0.00338 -0.00368 D95 -0.00111 0.00000 0.00041 0.00148 0.00188 0.00077 D96 3.14105 0.00000 0.00007 0.00052 0.00059 -3.14154 D97 3.13767 0.00001 0.00057 0.00266 0.00323 3.14091 D98 -0.00335 0.00002 0.00024 0.00171 0.00195 -0.00140 D99 0.00041 -0.00002 -0.00031 -0.00190 -0.00221 -0.00180 D100 3.14126 -0.00001 -0.00051 -0.00218 -0.00268 3.13857 D101 3.14143 -0.00002 0.00003 -0.00094 -0.00092 3.14051 D102 -0.00091 -0.00001 -0.00018 -0.00122 -0.00140 -0.00230 D103 0.00171 0.00001 -0.00028 -0.00041 -0.00068 0.00103 D104 3.14130 -0.00001 -0.00043 -0.00178 -0.00220 3.13910 D105 -3.13913 0.00000 -0.00007 -0.00013 -0.00021 -3.13934 D106 0.00045 -0.00001 -0.00022 -0.00151 -0.00173 -0.00128 Item Value Threshold Converged? Maximum Force 0.006437 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.678464 0.001800 NO RMS Displacement 0.105674 0.001200 NO Predicted change in Energy=-2.133876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.084132 5.338875 7.711092 2 9 0 -0.216739 7.522343 1.226487 3 9 0 2.641890 10.159145 5.053451 4 8 0 2.645246 5.893036 4.988719 5 1 0 1.709484 5.681582 4.882024 6 7 0 5.333896 5.994674 1.728523 7 7 0 5.001475 8.068420 2.548856 8 7 0 4.768589 7.132976 3.513230 9 7 0 1.836956 7.743026 8.718864 10 7 0 0.064913 9.116829 15.998903 11 6 0 5.333963 7.339650 1.498864 12 6 0 4.972792 5.904488 3.002327 13 6 0 4.361996 7.506677 4.857732 14 6 0 2.830283 7.294243 5.093177 15 6 0 1.957889 8.111240 4.072371 16 6 0 1.223468 7.440284 3.090398 17 6 0 0.467885 8.194886 2.211553 18 6 0 0.366384 9.582953 2.298242 19 6 0 1.100407 10.285868 3.260962 20 6 0 1.869840 9.508148 4.087285 21 6 0 2.475984 7.815511 6.436915 22 6 0 2.122387 7.112808 7.562164 23 6 0 1.685828 5.523664 9.321951 24 6 0 1.597923 6.887135 9.708865 25 6 0 1.265372 7.359062 11.064742 26 6 0 1.166751 6.457030 12.135793 27 6 0 0.857568 6.909839 13.409243 28 6 0 0.641778 8.279681 13.621990 29 6 0 0.735497 9.191750 12.557990 30 6 0 1.046017 8.728303 11.291087 31 6 0 0.323016 8.752003 14.931713 32 1 0 5.592391 7.784867 0.550616 33 1 0 4.858311 5.005241 3.583966 34 1 0 1.245977 6.366615 2.976057 35 1 0 -0.313647 10.082701 1.613146 36 1 0 2.507176 8.892028 6.564951 37 1 0 1.532356 4.650778 9.937186 38 1 0 1.334234 5.399706 11.992232 39 1 0 0.785590 6.209968 14.229355 40 1 0 0.565926 10.246288 12.724608 41 1 0 1.116547 9.426982 10.470248 42 1 0 4.638027 8.543955 5.015008 43 1 0 4.899243 6.880739 5.568115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.218840 0.000000 3 F 5.532553 5.456202 0.000000 4 O 2.834301 5.000000 4.266602 0.000000 5 H 2.874271 4.523460 4.576826 0.965271 0.000000 6 N 6.839749 5.778873 5.970332 4.227061 4.814453 7 N 6.527633 5.410788 4.026385 4.029521 4.688056 8 N 5.295957 5.498573 4.006599 2.867596 3.652159 9 N 2.618519 7.771878 4.463272 4.241436 4.357423 10 N 9.329415 14.860888 11.292924 11.759044 11.751192 11 C 7.290836 5.560383 5.275595 4.636915 5.227983 12 C 5.553084 5.718592 5.267098 3.059959 3.772549 13 C 4.246139 5.843886 3.167437 2.359709 3.219842 14 C 3.351669 4.928252 2.871364 1.417227 1.975209 15 C 4.576268 3.629720 2.371559 2.496514 2.573029 16 C 5.148541 2.356926 3.641112 2.831793 2.557179 17 C 6.404216 1.375275 4.081788 4.213320 3.871650 18 C 7.089556 2.394746 3.619544 5.103662 4.868320 19 C 6.726374 3.675735 2.367540 4.966754 4.919173 20 C 5.528177 4.059729 1.397618 3.805638 3.911513 21 C 2.812614 5.872416 2.726557 2.412847 2.749338 22 C 1.780584 6.766095 3.980413 2.895487 3.066275 23 C 1.669628 8.552838 6.373526 4.453518 4.442798 24 C 2.573830 8.697541 5.785221 4.936081 4.976363 25 C 3.999811 9.950607 6.772804 6.400886 6.421617 26 C 4.655087 11.048163 8.126577 7.320157 7.315260 27 C 6.036664 12.245360 9.141173 8.668040 8.657242 28 C 6.757768 12.448257 8.997371 9.178416 9.180257 29 C 6.336866 11.493330 7.803094 8.474817 8.496492 30 C 5.038081 10.214943 6.595621 7.093385 7.127326 31 C 8.178529 13.770862 10.243890 10.603282 10.599341 32 H 8.340455 5.854205 5.883722 5.653446 6.185618 33 H 4.984030 6.135931 5.799538 2.767520 3.472392 34 H 4.917247 2.556608 4.543943 2.496606 2.077696 35 H 8.089386 2.591202 4.536159 6.140263 5.843669 36 H 3.757326 6.147760 1.976958 3.390800 3.711538 37 H 2.394457 9.337104 7.444732 5.221978 5.162227 38 H 4.346746 11.082075 8.515216 7.142221 7.125680 39 H 6.703190 13.107310 10.160662 9.431231 9.407729 40 H 7.177952 11.842265 7.947570 9.116928 9.146059 41 H 5.026110 9.531654 5.674894 6.698721 6.753358 42 H 4.905485 6.242222 2.568050 3.316510 4.097221 43 H 3.859345 6.740525 4.013536 2.528193 3.476099 6 7 8 9 10 6 N 0.000000 7 N 2.254744 0.000000 8 N 2.191000 1.363564 0.000000 9 N 8.009381 6.941834 6.005436 0.000000 10 N 15.529126 14.365673 13.488969 7.617508 0.000000 11 C 1.364442 1.320658 2.102387 8.032445 15.529726 12 C 1.327067 2.211122 1.346069 6.774399 14.258940 13 C 3.608696 2.460771 1.453498 4.619527 12.049199 14 C 4.390655 3.433219 2.505848 3.785989 11.397541 15 C 4.622867 3.403873 3.028148 4.662628 12.117620 16 C 4.565097 3.867966 3.583449 5.669889 13.068379 17 C 5.362118 4.547879 4.617150 6.665105 13.824015 18 C 6.154389 4.882692 5.182470 6.839027 13.711902 19 C 6.219738 4.543402 4.843545 6.066073 12.833317 20 C 5.468816 3.774483 3.791271 4.956638 12.053942 21 C 5.801039 4.643174 3.777542 2.370844 9.946774 22 C 6.752435 5.859659 4.837010 1.347813 8.912231 23 C 8.437440 7.958902 6.770122 2.304805 7.753701 24 C 8.856626 8.015318 6.964155 1.330334 6.847352 25 C 10.275185 9.326412 8.327604 2.444848 5.373713 26 C 11.220077 10.450409 9.369031 3.711922 4.817904 27 C 12.542498 11.681707 10.643165 4.863441 3.493629 28 C 12.988140 11.902348 10.978731 5.075144 2.585209 29 C 12.191961 10.938153 10.114943 4.248635 3.506448 30 C 10.830570 9.618092 8.769132 2.865778 4.824629 31 C 14.388746 13.254826 12.359860 6.473758 1.156982 32 H 2.158490 2.102986 3.143357 8.990290 16.461370 33 H 2.155882 3.236512 2.130800 6.556770 13.928836 34 H 4.290194 4.145166 3.644813 5.934947 13.362376 35 H 6.972806 5.760504 6.175785 7.783983 14.423113 36 H 6.306825 4.798841 4.185840 2.531550 9.747545 37 H 9.145486 8.848869 7.609318 3.337527 7.670946 38 H 11.031546 10.476070 9.310881 4.056947 5.610846 39 H 13.304293 12.556336 11.469593 5.815595 3.478580 40 H 12.717062 11.312080 10.592667 4.891608 3.499671 41 H 10.294879 8.926747 8.185352 2.534175 5.636324 42 H 4.217114 2.537742 2.064763 4.712328 11.911654 43 H 3.964404 3.246069 2.074427 4.477540 11.712053 11 12 13 14 15 11 C 0.000000 12 C 2.109629 0.000000 13 C 3.500659 2.526382 0.000000 14 C 4.380590 3.300517 1.564195 0.000000 15 C 4.314646 3.886436 2.600388 1.571814 0.000000 16 C 4.409000 4.052635 3.602531 2.571829 1.397793 17 C 4.991800 5.115215 4.758150 3.833515 2.385320 18 C 5.508925 5.936820 5.179461 4.372717 2.801136 19 C 5.450522 5.853096 4.572913 3.911432 2.474402 20 C 4.837609 4.877685 3.287905 2.614507 1.399760 21 C 5.725280 4.656441 2.479161 1.484210 2.438636 22 C 6.865077 5.511529 3.533403 2.574865 3.633535 23 C 8.820850 7.133499 5.569872 4.725173 5.858981 24 C 9.031438 7.571854 5.617599 4.794686 5.779106 25 C 10.395183 8.992401 6.938144 6.173551 7.066724 26 C 11.458139 9.910168 8.017576 7.284690 8.269285 27 C 12.731064 11.236089 9.260971 8.555485 9.477934 28 C 13.033436 11.712235 9.552475 8.860095 9.641355 29 C 12.119424 10.957712 8.676690 7.981985 8.641034 30 C 10.779725 9.596719 7.340037 6.607134 7.302200 31 C 14.406450 13.116364 10.924711 10.257107 11.000395 32 H 1.078971 3.151288 4.488041 5.338990 5.071379 33 H 3.165969 1.077058 2.850612 3.410300 4.277642 34 H 4.454270 3.755449 3.814448 2.802270 2.180009 35 H 6.279561 6.879951 6.246989 5.456226 3.885141 36 H 6.005484 5.262788 2.876482 2.196231 2.669138 37 H 9.637818 7.842235 6.477953 5.668946 6.822897 38 H 11.396139 9.711451 8.031673 7.309199 8.394376 39 H 13.565739 11.986330 10.114319 9.424763 10.399684 40 H 12.537945 11.523647 9.154418 8.490031 9.019823 41 H 10.130612 9.113091 6.761720 6.033105 6.585732 42 H 3.781263 3.336126 1.084838 2.199051 2.873838 43 H 4.118057 2.746223 1.088613 2.162672 3.521782 16 17 18 19 20 16 C 0.000000 17 C 1.383003 0.000000 18 C 2.439905 1.394471 0.000000 19 C 2.853345 2.423540 1.399895 0.000000 20 C 2.384877 2.684866 2.338086 1.371016 0.000000 21 C 3.592877 4.693620 4.970199 4.252241 2.958580 22 C 4.572962 5.704148 6.074046 5.441791 4.228028 23 C 6.536013 7.692631 8.218957 7.730259 6.581163 24 C 6.652089 7.693951 7.981319 7.305775 6.208527 25 C 7.974867 8.928244 9.088751 8.336210 7.325903 26 C 9.098855 10.099460 10.353231 9.665766 8.636095 27 C 10.338946 11.277919 11.438581 10.697857 9.730098 28 C 10.580991 11.412077 11.401825 10.563429 9.691639 29 C 9.640593 10.397794 10.273836 9.368297 8.552174 30 C 8.303118 9.113545 9.058895 8.179968 7.292572 31 C 11.947726 12.733179 12.660843 11.796759 10.980257 32 H 5.065246 5.402535 5.796417 5.811961 5.416190 33 H 4.402854 5.597605 6.541096 6.489314 5.427750 34 H 1.079975 2.128959 3.402638 3.932290 3.390172 35 H 3.395197 2.129021 1.086990 2.180853 3.349491 36 H 3.978439 4.857652 4.823398 3.852029 2.631469 37 H 7.399679 8.566166 9.167295 8.747159 7.611129 38 H 9.133393 10.209078 10.602345 10.008213 8.924929 39 H 11.215247 12.184761 12.405813 11.705456 10.719849 40 H 10.056044 10.711779 10.449351 9.478810 8.766322 41 H 7.643336 8.375253 8.207847 7.260286 6.427772 42 H 4.072029 5.036992 5.167907 4.315749 3.074605 43 H 4.468053 5.712305 6.208127 5.599019 4.274743 21 22 23 24 25 21 C 0.000000 22 C 1.372956 0.000000 23 C 3.768335 2.410978 0.000000 24 C 3.512624 2.221332 1.420030 0.000000 25 C 4.805280 3.614301 2.565695 1.473672 0.000000 26 C 6.003064 4.718195 3.009704 2.502175 1.403758 27 C 7.214768 5.985758 4.394707 3.773784 2.421733 28 C 7.430011 6.346281 5.213061 4.262153 2.788535 29 C 6.510829 5.586031 4.982964 3.764644 2.422665 30 C 5.142079 4.203958 3.815307 2.489563 1.405052 31 C 8.813280 7.761118 6.614292 5.690454 4.216846 32 H 6.660439 7.852032 9.864614 10.031711 11.377665 33 H 4.659658 5.268129 6.577073 7.189300 8.626221 34 H 3.948386 4.728348 6.416729 6.762064 8.149365 35 H 6.015890 7.081337 9.176514 8.911027 9.962137 36 H 1.084553 2.075601 4.429621 3.838037 4.913266 37 H 4.812262 3.471377 1.078887 2.248938 2.945753 38 H 6.164516 4.814707 2.696179 2.737836 2.168884 39 H 8.133715 6.859561 5.036273 4.642550 3.400791 40 H 7.006575 6.236353 5.927516 4.630728 3.403008 41 H 4.551119 3.850204 4.108353 2.694856 2.156818 42 H 2.688285 3.855467 6.032197 5.832630 7.026952 43 H 2.738758 3.426517 5.124351 5.295711 6.606566 26 27 28 29 30 26 C 0.000000 27 C 1.386473 0.000000 28 C 2.409654 1.402958 0.000000 29 C 2.800523 2.438575 1.404546 0.000000 30 C 2.426270 2.798019 2.407858 1.384287 0.000000 31 C 3.714292 2.448924 1.428311 2.449098 3.711800 32 H 12.472601 13.730569 13.986216 13.028652 11.701167 33 H 9.427038 10.778196 11.369390 10.726489 9.369871 34 H 9.160525 10.454536 10.833317 10.002770 8.646229 35 H 11.227785 12.271377 12.180970 11.031051 9.866388 36 H 6.225772 7.314001 7.325059 6.256612 4.949561 37 H 2.868812 4.196889 5.247842 5.303209 4.323862 38 H 1.080090 2.125002 3.380808 3.880486 3.413830 39 H 2.142271 1.080548 2.161778 3.418625 3.878563 40 H 3.881517 3.418431 2.163006 1.081003 2.142371 41 H 3.405463 3.878243 3.387504 2.135228 1.080233 42 H 8.192105 9.350154 9.493154 8.517391 7.233649 43 H 7.566070 8.821523 9.216721 8.457890 7.142356 31 32 33 34 35 31 C 0.000000 32 H 15.346584 0.000000 33 H 12.781960 4.179283 0.000000 34 H 12.226187 5.175472 3.907921 0.000000 35 H 13.400012 6.425752 7.510917 4.254321 0.000000 36 H 8.648288 6.849568 5.433343 4.566015 5.821951 37 H 6.574789 10.696453 7.179904 7.175195 10.109557 38 H 4.571762 12.439111 9.125440 9.068303 11.505276 39 H 2.677541 14.584017 11.461358 11.263801 13.242926 40 H 2.676417 13.398882 11.377368 10.514209 11.147421 41 H 4.581480 11.005854 8.998527 8.096018 8.995759 42 H 10.816822 4.627940 3.823467 4.517093 6.201570 43 H 10.588695 5.145212 2.730571 4.508819 7.284818 36 37 38 39 40 36 H 0.000000 37 H 5.505492 0.000000 38 H 6.559534 2.196215 0.000000 39 H 8.300626 4.627250 2.441773 0.000000 40 H 6.598777 6.325619 4.961455 4.313281 0.000000 41 H 4.179877 4.823814 4.310774 4.958789 2.461013 42 H 2.657819 7.002132 8.335646 10.256361 8.883574 43 H 3.280389 5.949574 7.494800 9.611927 9.017758 41 42 43 41 H 0.000000 42 H 6.552877 0.000000 43 H 6.695002 1.772131 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): 0.3083988 0.0584594 0.0548503 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 2789.9005269429 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.16D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.23D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= 0.022399 0.004079 -0.000562 Rot= 0.999999 -0.000510 -0.000062 -0.001323 Ang= -0.16 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= 38106288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3345 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2473 2038. Error on total polarization charges = 0.02581 SCF Done: E(RB3LYP) = -1755.13173051 A.U. after 20 cycles NFock= 20 Conv=0.12D-08 -V/T= 2.0034 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 -0.000021675 -0.000239037 -0.002642478 2 9 -0.000202515 0.001988765 0.002263974 3 9 0.005650056 0.005063653 -0.001945374 4 8 -0.000690995 0.001418654 0.000352731 5 1 -0.001234347 0.000257086 -0.001116328 6 7 -0.000379626 -0.002004756 0.001309254 7 7 -0.001213196 0.003286964 0.001271669 8 7 0.000513472 0.003381849 0.000172129 9 7 -0.001085572 -0.002777575 0.002111366 10 7 0.000436920 0.000065393 -0.002023379 11 6 -0.000992768 -0.003536773 0.005334850 12 6 0.002223513 0.000241192 -0.005720253 13 6 -0.000855350 -0.000843866 -0.003750677 14 6 -0.000184689 0.005044262 -0.001222238 15 6 0.000733634 -0.000267073 0.002558818 16 6 0.000139466 -0.000898927 -0.000124181 17 6 -0.000085203 0.002121093 -0.002293835 18 6 0.000279102 -0.002038974 -0.002118711 19 6 -0.001229192 -0.004476461 -0.001520032 20 6 -0.002218858 -0.001393383 0.000654354 21 6 -0.000298524 -0.002361821 0.004919889 22 6 0.002443365 0.002513231 -0.004462155 23 6 -0.000281004 -0.000893403 0.004141757 24 6 -0.000614053 0.000806525 0.000946337 25 6 0.000121312 -0.001137188 -0.000716044 26 6 -0.000452838 0.002723902 -0.000119291 27 6 0.000043693 0.001874192 -0.001455058 28 6 -0.000272746 0.001083149 0.000711944 29 6 0.000317433 -0.003117476 0.000233180 30 6 0.000331441 -0.001386466 -0.000292621 31 6 -0.000751512 -0.000472628 0.003716255 32 1 -0.000099934 0.000114870 -0.000167951 33 1 -0.000179420 -0.000936207 -0.000503328 34 1 0.000920793 -0.000948859 -0.000338088 35 1 -0.000454069 0.000523161 -0.000415296 36 1 -0.000327422 -0.003018975 0.000377200 37 1 -0.000401399 -0.000035723 0.000964155 38 1 0.000345005 -0.001110205 -0.000304166 39 1 -0.000209321 -0.000109833 0.001264097 40 1 -0.000220780 0.000707138 0.000717393 41 1 0.000348954 -0.000023719 -0.001316286 42 1 -0.000244980 0.001260856 -0.000406049 43 1 0.000353828 -0.000446607 0.000952469 ------------------------------------------------------------------- Cartesian Forces: Max 0.005720253 RMS 0.001889622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011219387 RMS 0.002186226 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.29D-03 DEPred=-2.13D-03 R=-6.05D-01 Trust test=-6.05D-01 RLast= 4.54D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.01004 0.01075 0.01089 Eigenvalues --- 0.01363 0.01387 0.01478 0.01510 0.01608 Eigenvalues --- 0.01690 0.01714 0.01758 0.01772 0.01908 Eigenvalues --- 0.01973 0.02046 0.02055 0.02083 0.02114 Eigenvalues --- 0.02121 0.02155 0.02156 0.02162 0.02175 Eigenvalues --- 0.02188 0.02191 0.02207 0.02214 0.02265 Eigenvalues --- 0.02283 0.02325 0.02413 0.02437 0.02482 Eigenvalues --- 0.02519 0.03062 0.04329 0.05431 0.06558 Eigenvalues --- 0.06876 0.07286 0.09369 0.10377 0.12808 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16057 Eigenvalues --- 0.16118 0.17033 0.19366 0.22002 0.22058 Eigenvalues --- 0.22141 0.22974 0.23498 0.23518 0.23709 Eigenvalues --- 0.23808 0.24068 0.24473 0.24961 0.24997 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25536 0.26464 0.26973 0.27885 0.31508 Eigenvalues --- 0.33305 0.34572 0.34717 0.35089 0.35171 Eigenvalues --- 0.35257 0.35512 0.35540 0.35568 0.35704 Eigenvalues --- 0.35723 0.36000 0.36034 0.36117 0.36171 Eigenvalues --- 0.38645 0.40977 0.41061 0.41403 0.42228 Eigenvalues --- 0.42365 0.42991 0.43985 0.45154 0.45236 Eigenvalues --- 0.45959 0.46368 0.46498 0.46693 0.47425 Eigenvalues --- 0.47960 0.48590 0.50141 0.50487 0.51930 Eigenvalues --- 0.52750 0.53501 0.54021 0.54226 0.55066 Eigenvalues --- 0.59036 0.62489 1.30775 RFO step: Lambda=-1.16371611D-03 EMin= 2.29625901D-03 Quartic linear search produced a step of -0.61009. Iteration 1 RMS(Cart)= 0.08682827 RMS(Int)= 0.00392286 Iteration 2 RMS(Cart)= 0.00630012 RMS(Int)= 0.00008374 Iteration 3 RMS(Cart)= 0.00003120 RMS(Int)= 0.00008199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36482 0.00167 0.00921 -0.00564 0.00359 3.36841 R2 3.15514 0.00464 0.02681 -0.01738 0.00943 3.16457 R3 2.59889 -0.00249 -0.01519 0.01144 -0.00375 2.59514 R4 2.64111 0.00413 -0.01983 0.02238 0.00255 2.64367 R5 1.82410 0.00126 0.00067 0.00016 0.00083 1.82492 R6 2.67817 -0.00135 0.00659 -0.00881 -0.00222 2.67595 R7 2.57842 -0.00071 -0.00034 -0.00090 -0.00123 2.57719 R8 2.50779 -0.00479 -0.00586 -0.00094 -0.00681 2.50098 R9 2.57676 -0.00253 0.00056 -0.00498 -0.00443 2.57234 R10 2.49568 0.00015 -0.00087 0.00097 0.00011 2.49579 R11 2.54370 0.00342 0.00561 -0.00033 0.00527 2.54897 R12 2.74671 -0.00175 -0.00512 0.00236 -0.00276 2.74396 R13 2.54700 0.00243 -0.00647 0.00926 0.00280 2.54980 R14 2.51397 0.00118 0.01123 -0.00864 0.00258 2.51655 R15 2.18638 -0.00194 -0.00093 -0.00008 -0.00101 2.18537 R16 2.03896 0.00017 0.00083 -0.00091 -0.00007 2.03889 R17 2.03535 0.00053 0.00129 -0.00031 0.00098 2.03633 R18 2.95590 -0.00055 -0.00519 0.00460 -0.00059 2.95531 R19 2.05005 0.00108 0.00167 -0.00100 0.00067 2.05071 R20 2.05718 0.00105 0.00235 -0.00036 0.00199 2.05917 R21 2.97030 -0.00001 0.00459 -0.00748 -0.00289 2.96741 R22 2.80475 0.00386 -0.00206 0.00707 0.00500 2.80975 R23 2.64145 0.00257 0.00129 0.00332 0.00472 2.64617 R24 2.64516 0.00212 -0.00116 0.00035 -0.00085 2.64431 R25 2.61350 0.00124 0.00300 -0.00146 0.00168 2.61518 R26 2.04086 0.00100 0.00169 -0.00027 0.00141 2.04227 R27 2.63517 -0.00469 0.00315 -0.01018 -0.00699 2.62817 R28 2.64542 -0.00119 -0.02118 0.01841 -0.00288 2.64254 R29 2.05411 0.00079 -0.00020 0.00154 0.00134 2.05546 R30 2.59084 0.00114 -0.00900 0.01014 0.00100 2.59184 R31 2.59451 0.00195 0.00863 -0.00456 0.00407 2.59858 R32 2.04951 -0.00296 -0.00162 -0.00095 -0.00257 2.04694 R33 2.68347 -0.00039 -0.01717 0.01507 -0.00212 2.68135 R34 2.03880 0.00064 0.00043 0.00075 0.00118 2.03998 R35 2.78484 0.00010 0.00135 -0.00099 0.00037 2.78520 R36 2.65272 -0.00051 -0.00053 -0.00018 -0.00071 2.65201 R37 2.65516 -0.00155 -0.00086 -0.00172 -0.00258 2.65258 R38 2.62005 0.00133 -0.00012 0.00221 0.00209 2.62214 R39 2.04107 0.00118 0.00278 -0.00054 0.00224 2.04331 R40 2.65121 -0.00125 0.00002 -0.00204 -0.00202 2.64919 R41 2.04194 0.00104 0.00214 -0.00011 0.00203 2.04397 R42 2.65421 -0.00071 -0.00123 0.00006 -0.00118 2.65303 R43 2.69912 0.00149 0.00090 0.00165 0.00256 2.70167 R44 2.61592 0.00173 0.00143 0.00129 0.00272 2.61864 R45 2.04280 0.00084 0.00194 -0.00033 0.00161 2.04441 R46 2.04134 0.00101 0.00147 0.00055 0.00202 2.04336 A1 1.54635 0.00229 -0.00102 0.00848 0.00747 1.55382 A2 1.92976 -0.00088 -0.00516 0.00251 -0.00264 1.92712 A3 1.80140 -0.00231 -0.00006 -0.01217 -0.01223 1.78917 A4 1.79951 -0.00342 -0.00068 -0.01274 -0.01342 1.78610 A5 1.90896 0.00072 -0.00225 0.00627 0.00401 1.91297 A6 2.12422 -0.00223 -0.00484 -0.00130 -0.00612 2.11811 A7 2.25000 0.00151 0.00703 -0.00495 0.00211 2.25210 A8 1.95614 0.00357 0.00373 0.00736 0.01108 1.96722 A9 1.99338 0.00402 0.00175 0.01517 0.01694 2.01031 A10 2.15878 -0.00196 -0.00088 -0.00733 -0.00821 2.15056 A11 2.13096 -0.00206 -0.00084 -0.00787 -0.00872 2.12224 A12 1.92152 0.00099 0.00125 0.00345 0.00468 1.92620 A13 2.21932 -0.00138 -0.00192 -0.00468 -0.00660 2.21272 A14 2.14229 0.00039 0.00071 0.00123 0.00195 2.14424 A15 1.95869 0.00143 0.00686 -0.00210 0.00478 1.96347 A16 1.88469 -0.00084 -0.00435 0.00090 -0.00347 1.88122 A17 1.89414 0.00015 0.00595 -0.00540 0.00057 1.89471 A18 1.93606 -0.00091 -0.00579 0.00241 -0.00338 1.93268 A19 1.88279 -0.00020 -0.00138 0.00080 -0.00051 1.88227 A20 1.90668 0.00039 -0.00123 0.00334 0.00212 1.90880 A21 1.82454 0.00444 0.00189 -0.00258 -0.00062 1.82393 A22 1.97531 -0.00397 -0.01256 -0.00435 -0.01683 1.95847 A23 1.96362 -0.00504 -0.01028 -0.00378 -0.01398 1.94964 A24 1.95536 -0.00421 -0.00935 0.00889 -0.00042 1.95493 A25 1.89899 -0.00038 0.01680 -0.00682 0.00984 1.90883 A26 1.84724 0.00873 0.01352 0.00833 0.02176 1.86900 A27 2.09251 -0.00932 -0.00138 -0.00715 -0.00847 2.08403 A28 2.14923 0.01122 -0.00706 0.01723 0.01023 2.15946 A29 2.04145 -0.00190 0.00779 -0.01007 -0.00198 2.03947 A30 2.06187 0.00217 0.01007 -0.00526 0.00519 2.06706 A31 2.14199 -0.00146 -0.00356 0.00396 0.00028 2.14227 A32 2.07893 -0.00071 -0.00702 0.00164 -0.00550 2.07343 A33 2.04914 0.00125 0.00597 -0.00171 0.00412 2.05326 A34 2.08871 -0.00140 0.00049 -0.00390 -0.00355 2.08517 A35 2.14526 0.00015 -0.00671 0.00554 -0.00094 2.14432 A36 2.09948 -0.00177 -0.02543 0.01911 -0.00631 2.09318 A37 2.05330 0.00108 0.01457 -0.01094 0.00367 2.05697 A38 2.13013 0.00070 0.01047 -0.00803 0.00249 2.13262 A39 2.00857 0.00504 0.05492 -0.04058 0.01406 2.02263 A40 2.02357 0.00606 0.02052 -0.01248 0.00785 2.03141 A41 2.05155 -0.00232 0.02076 -0.01953 0.00104 2.05258 A42 2.20804 -0.00371 -0.04180 0.03221 -0.00994 2.19810 A43 2.24431 -0.00288 -0.00326 0.00108 -0.00217 2.24214 A44 2.03602 0.00223 0.00477 -0.00388 0.00090 2.03692 A45 2.00278 0.00065 -0.00148 0.00276 0.00129 2.00407 A46 1.97089 -0.00394 -0.00299 -0.00919 -0.01215 1.95874 A47 2.19443 0.00092 -0.00127 0.00491 0.00365 2.19808 A48 2.11600 0.00305 0.00471 0.00401 0.00873 2.12473 A49 1.96483 -0.00163 -0.00473 -0.00075 -0.00546 1.95937 A50 2.08813 0.00165 0.00262 0.00348 0.00616 2.09429 A51 2.23021 -0.00002 0.00202 -0.00281 -0.00074 2.22948 A52 1.98652 -0.00029 0.00492 -0.00600 -0.00112 1.98541 A53 2.11672 -0.00047 -0.00875 0.00761 -0.00114 2.11558 A54 2.17991 0.00076 0.00384 -0.00168 0.00215 2.18207 A55 2.10839 0.00262 0.00528 0.00223 0.00751 2.11590 A56 2.08923 -0.00128 -0.00031 -0.00316 -0.00347 2.08577 A57 2.08556 -0.00134 -0.00497 0.00093 -0.00404 2.08151 A58 2.10203 0.00083 0.00299 -0.00050 0.00249 2.10452 A59 2.11383 -0.00060 -0.00324 0.00110 -0.00214 2.11168 A60 2.06731 -0.00024 0.00024 -0.00059 -0.00035 2.06696 A61 2.08571 0.00087 0.00293 -0.00041 0.00253 2.08824 A62 2.09489 0.00034 0.00133 0.00085 0.00218 2.09707 A63 2.10258 -0.00120 -0.00426 -0.00045 -0.00471 2.09787 A64 2.10471 -0.00199 -0.00652 0.00059 -0.00593 2.09878 A65 2.09008 0.00051 0.00218 -0.00005 0.00213 2.09221 A66 2.08840 0.00148 0.00435 -0.00055 0.00380 2.09220 A67 2.08388 0.00142 0.00428 0.00002 0.00430 2.08818 A68 2.10162 -0.00133 -0.00423 -0.00065 -0.00488 2.09674 A69 2.09768 -0.00009 -0.00006 0.00063 0.00058 2.09826 A70 2.10448 0.00021 0.00129 -0.00064 0.00065 2.10514 A71 2.09174 -0.00104 -0.00491 0.00059 -0.00432 2.08742 A72 2.08696 0.00082 0.00362 0.00005 0.00366 2.09062 A73 3.12532 0.00158 0.01307 0.00400 0.01707 3.14239 A74 3.14064 0.00007 0.00090 -0.00087 0.00004 3.14068 D1 0.00014 -0.00034 -0.01078 0.02245 0.01163 0.01177 D2 3.07648 0.00020 -0.00175 0.01792 0.01615 3.09263 D3 -0.00497 0.00033 0.00981 -0.02266 -0.01289 -0.01786 D4 3.14098 -0.00003 -0.00314 -0.00412 -0.00729 3.13369 D5 -2.87482 0.00195 0.01818 0.00381 0.02197 -2.85285 D6 -0.74234 -0.00254 0.00098 0.01052 0.01153 -0.73080 D7 1.35064 0.00230 0.00226 0.01548 0.01772 1.36836 D8 0.00357 -0.00012 -0.00240 0.00577 0.00337 0.00694 D9 3.13291 0.00015 0.00133 0.00215 0.00349 3.13639 D10 -0.00193 0.00004 0.00003 -0.00173 -0.00167 -0.00360 D11 -3.13219 -0.00020 -0.00495 -0.00135 -0.00627 -3.13846 D12 0.00223 -0.00013 -0.00343 0.00567 0.00221 0.00444 D13 -3.13684 -0.00002 0.00388 -0.00182 0.00212 -3.13472 D14 -0.00363 0.00015 0.00364 -0.00715 -0.00352 -0.00715 D15 -3.13319 -0.00011 -0.00002 -0.00361 -0.00363 -3.13682 D16 -0.00016 0.00006 0.00219 -0.00250 -0.00031 -0.00047 D17 3.13071 0.00027 0.00691 -0.00291 0.00400 3.13471 D18 3.13868 -0.00007 -0.00594 0.00569 -0.00023 3.13844 D19 -0.01365 0.00014 -0.00123 0.00528 0.00408 -0.00957 D20 1.78586 -0.00074 -0.00635 0.00054 -0.00579 1.78007 D21 -0.35338 0.00006 -0.00044 -0.00177 -0.00221 -0.35559 D22 -2.41830 -0.00002 0.00020 -0.00328 -0.00311 -2.42141 D23 -1.35267 -0.00060 0.00264 -0.00855 -0.00589 -1.35856 D24 2.79127 0.00020 0.00854 -0.01086 -0.00231 2.78896 D25 0.72636 0.00012 0.00918 -0.01237 -0.00322 0.72314 D26 0.00504 0.00026 0.00870 -0.01559 -0.00693 -0.00189 D27 -3.07461 -0.00018 0.00031 -0.01135 -0.01106 -3.08567 D28 -0.00891 -0.00002 -0.00121 -0.00175 -0.00298 -0.01189 D29 3.14080 0.00000 -0.00210 0.00781 0.00566 -3.13672 D30 1.13186 0.00044 0.01124 -0.02836 -0.01710 1.11476 D31 -1.01363 0.00480 0.03044 -0.02645 0.00401 -1.00962 D32 -3.04991 -0.00321 0.00877 -0.03760 -0.02889 -3.07879 D33 -3.04144 -0.00030 0.00627 -0.02695 -0.02064 -3.06208 D34 1.09625 0.00407 0.02547 -0.02503 0.00047 1.09673 D35 -0.94002 -0.00395 0.00381 -0.03619 -0.03243 -0.97245 D36 -0.95382 -0.00048 0.00056 -0.02094 -0.02036 -0.97418 D37 -3.09931 0.00388 0.01976 -0.01903 0.00075 -3.09856 D38 1.14760 -0.00413 -0.00190 -0.03018 -0.03214 1.11546 D39 -0.12169 0.00144 0.07585 0.03669 0.11251 -0.00918 D40 3.02026 0.00314 0.10642 0.02909 0.13563 -3.12729 D41 1.93596 0.00148 0.06366 0.03660 0.10008 2.03605 D42 -1.20527 0.00319 0.09423 0.02900 0.12321 -1.08206 D43 -2.28001 0.00411 0.08721 0.03830 0.12549 -2.15452 D44 0.86194 0.00581 0.11778 0.03070 0.14861 1.01055 D45 0.10635 0.00157 0.01199 -0.00474 0.00729 0.11364 D46 -3.04878 0.00152 0.01685 -0.00840 0.00849 -3.04030 D47 -1.90688 -0.00075 0.00530 0.00482 0.01005 -1.89683 D48 1.22117 -0.00080 0.01017 0.00116 0.01124 1.23241 D49 2.27201 -0.00049 -0.00084 -0.00676 -0.00756 2.26445 D50 -0.88313 -0.00053 0.00403 -0.01042 -0.00636 -0.88949 D51 3.14106 0.00049 0.01231 0.00090 0.01318 -3.12894 D52 -0.03130 0.00076 -0.00211 0.01404 0.01191 -0.01939 D53 -0.00087 -0.00111 -0.01682 0.00804 -0.00838 -0.00924 D54 3.10995 -0.00084 -0.03123 0.02118 -0.00964 3.10031 D55 0.02997 0.00375 0.02211 0.01683 0.03902 0.06900 D56 -3.10268 -0.00120 -0.01116 -0.01050 -0.02155 -3.12423 D57 -3.11127 0.00541 0.05208 0.00944 0.06160 -3.04966 D58 0.03927 0.00046 0.01882 -0.01789 0.00103 0.04029 D59 3.10825 0.00124 0.01315 0.01343 0.02672 3.13497 D60 -0.04666 0.00066 0.00066 0.00711 0.00798 -0.03868 D61 -0.00371 0.00099 0.02695 0.00073 0.02784 0.02413 D62 3.12457 0.00041 0.01446 -0.00560 0.00910 3.13367 D63 -3.09577 -0.00033 -0.00048 -0.01926 -0.01953 -3.11530 D64 0.07033 -0.00056 0.01158 -0.02523 -0.01356 0.05677 D65 0.05943 0.00025 0.01218 -0.01282 -0.00052 0.05891 D66 -3.05766 0.00002 0.02424 -0.01878 0.00546 -3.05221 D67 -0.02152 -0.00079 -0.00998 0.00349 -0.00651 -0.02803 D68 3.09447 -0.00055 -0.02253 0.00970 -0.01274 3.08173 D69 3.12313 -0.00465 -0.03926 -0.01588 -0.05497 3.06816 D70 -0.02753 0.00041 -0.00548 0.01188 0.00629 -0.02124 D71 0.06155 -0.00013 -0.00719 0.01304 0.00586 0.06741 D72 3.13285 0.00021 0.00232 0.00772 0.01005 -3.14029 D73 -3.06671 -0.00010 -0.01199 0.01669 0.00469 -3.06203 D74 0.00458 0.00024 -0.00248 0.01136 0.00887 0.01345 D75 0.00914 -0.00028 -0.00734 0.01944 0.01208 0.02122 D76 -3.14092 -0.00031 -0.00647 0.00953 0.00304 -3.13788 D77 -3.13724 0.00013 0.00690 -0.00093 0.00597 -3.13127 D78 -0.00411 0.00010 0.00778 -0.01084 -0.00308 -0.00719 D79 -3.01228 -0.00003 0.00448 -0.01198 -0.00749 -3.01977 D80 0.12753 -0.00006 0.00482 -0.01293 -0.00811 0.11941 D81 0.13838 0.00000 0.00349 -0.00130 0.00218 0.14056 D82 -3.00501 -0.00004 0.00383 -0.00226 0.00156 -3.00344 D83 3.13803 0.00001 0.00288 -0.00266 0.00022 3.13825 D84 0.00276 0.00006 0.00499 -0.00363 0.00137 0.00413 D85 -0.00178 0.00004 0.00254 -0.00170 0.00084 -0.00094 D86 -3.13705 0.00009 0.00465 -0.00267 0.00199 -3.13506 D87 -3.13909 -0.00003 -0.00268 0.00169 -0.00099 -3.14008 D88 0.00604 -0.00004 -0.00362 0.00280 -0.00082 0.00522 D89 0.00074 -0.00006 -0.00233 0.00075 -0.00158 -0.00085 D90 -3.13732 -0.00007 -0.00327 0.00186 -0.00142 -3.13874 D91 0.00103 0.00000 -0.00081 0.00124 0.00043 0.00146 D92 -3.13911 0.00002 0.00002 0.00052 0.00054 -3.13858 D93 3.13646 -0.00005 -0.00289 0.00219 -0.00070 3.13576 D94 -0.00368 -0.00003 -0.00206 0.00147 -0.00059 -0.00427 D95 0.00077 -0.00003 -0.00115 0.00017 -0.00097 -0.00020 D96 -3.14154 0.00000 -0.00036 0.00043 0.00007 -3.14147 D97 3.14091 -0.00005 -0.00197 0.00090 -0.00107 3.13983 D98 -0.00140 -0.00001 -0.00119 0.00115 -0.00004 -0.00144 D99 -0.00180 0.00002 0.00135 -0.00111 0.00024 -0.00156 D100 3.13857 0.00004 0.00164 -0.00064 0.00099 3.13956 D101 3.14051 -0.00001 0.00056 -0.00136 -0.00080 3.13971 D102 -0.00230 0.00001 0.00085 -0.00090 -0.00005 -0.00235 D103 0.00103 0.00003 0.00041 0.00064 0.00105 0.00209 D104 3.13910 0.00003 0.00134 -0.00047 0.00087 3.13997 D105 -3.13934 0.00001 0.00013 0.00018 0.00030 -3.13904 D106 -0.00128 0.00001 0.00106 -0.00093 0.00012 -0.00116 Item Value Threshold Converged? Maximum Force 0.011219 0.000450 NO RMS Force 0.002186 0.000300 NO Maximum Displacement 0.570890 0.001800 NO RMS Displacement 0.088637 0.001200 NO Predicted change in Energy=-1.568460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.128075 5.359067 7.708390 2 9 0 -0.421511 7.462729 1.413477 3 9 0 2.904353 10.221266 4.751349 4 8 0 2.649591 5.948851 4.996701 5 1 0 1.712595 5.746613 4.879523 6 7 0 5.336421 5.977676 1.743613 7 7 0 4.999473 8.074993 2.534022 8 7 0 4.775771 7.152470 3.509641 9 7 0 1.855389 7.741823 8.740677 10 7 0 0.005494 9.091785 16.006227 11 6 0 5.325601 7.319647 1.500881 12 6 0 4.982330 5.913810 3.017229 13 6 0 4.374541 7.549601 4.847444 14 6 0 2.844083 7.347829 5.097872 15 6 0 1.968850 8.144988 4.066224 16 6 0 1.135324 7.444558 3.185629 17 6 0 0.384241 8.166401 2.274600 18 6 0 0.388064 9.556331 2.226436 19 6 0 1.228131 10.281630 3.077124 20 6 0 1.985597 9.539076 3.946602 21 6 0 2.494779 7.855148 6.451150 22 6 0 2.150609 7.136156 7.571655 23 6 0 1.704933 5.517024 9.320949 24 6 0 1.614019 6.874935 9.722344 25 6 0 1.266274 7.334530 11.078855 26 6 0 1.153797 6.430986 12.146770 27 6 0 0.829534 6.879021 13.419360 28 6 0 0.610928 8.246330 13.638394 29 6 0 0.719339 9.158859 12.577009 30 6 0 1.045738 8.701313 11.310378 31 6 0 0.276712 8.713295 14.947661 32 1 0 5.574378 7.749049 0.542852 33 1 0 4.870563 5.022145 3.611886 34 1 0 1.077056 6.365528 3.169551 35 1 0 -0.296494 10.042793 1.535186 36 1 0 2.520620 8.929083 6.590087 37 1 0 1.545590 4.637154 9.925750 38 1 0 1.323608 5.373093 12.001226 39 1 0 0.747392 6.176917 14.238023 40 1 0 0.548396 10.213385 12.747780 41 1 0 1.128352 9.401975 10.490954 42 1 0 4.651881 8.590152 4.981522 43 1 0 4.914582 6.935983 5.567999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.109973 0.000000 3 F 5.743490 5.460063 0.000000 4 O 2.823665 4.956106 4.287030 0.000000 5 H 2.885360 4.417345 4.632411 0.965708 0.000000 6 N 6.801082 5.955515 5.741907 4.219297 4.797857 7 N 6.511164 5.569340 3.729954 4.013379 4.661147 8 N 5.277886 5.612656 3.802835 2.860190 3.638139 9 N 2.611034 7.677893 4.812764 4.226448 4.348536 10 N 9.343053 14.689605 11.676959 11.750700 11.743420 11 C 7.252669 5.749557 4.984715 4.610950 5.190709 12 C 5.519194 5.845739 5.087174 3.059609 3.766598 13 C 4.246182 5.899305 3.050980 2.357994 3.215238 14 C 3.358965 4.924639 2.894884 1.416051 1.972773 15 C 4.588255 3.635433 2.378128 2.480365 2.545452 16 C 5.078404 2.358938 3.645689 2.794660 2.466888 17 C 6.359886 1.373289 4.087508 4.178417 3.795461 18 C 7.120146 2.387359 3.626160 5.079644 4.827754 19 C 6.818368 3.665411 2.369893 4.947554 4.904052 20 C 5.625284 4.064739 1.398969 3.799120 3.915054 21 C 2.818784 5.834114 2.942038 2.402781 2.743673 22 C 1.782484 6.681737 4.247370 2.879073 3.061088 23 C 1.674618 8.416391 6.667064 4.447243 4.447363 24 C 2.572570 8.574739 6.129737 4.925621 4.973504 25 C 4.000649 9.812471 7.145199 6.389544 6.415014 26 C 4.668774 10.897232 8.492521 7.320748 7.320759 27 C 6.050756 12.084994 9.518923 8.667123 8.659733 28 C 6.767789 12.293435 9.388276 9.171336 9.174970 29 C 6.334541 11.349134 8.194141 8.455241 8.478282 30 C 5.031538 10.081446 6.984666 7.071839 7.108505 31 C 8.190570 13.609761 10.636882 10.596902 10.593884 32 H 8.302647 6.065530 5.563484 5.624221 6.142461 33 H 4.941265 6.228603 5.674083 2.776547 3.479154 34 H 4.766410 2.556042 4.550585 2.446418 1.926388 35 H 8.119376 2.585956 4.541033 6.117341 5.803292 36 H 3.761610 6.132179 2.279900 3.381908 3.702304 37 H 2.403567 9.182165 7.733238 5.218706 5.169448 38 H 4.367586 10.932175 8.863647 7.152140 7.142092 39 H 6.723933 12.941740 10.535949 9.437818 9.417978 40 H 7.173231 11.703558 8.336276 9.092882 9.122329 41 H 5.008714 9.410810 6.063702 6.665212 6.722438 42 H 4.923953 6.304073 2.401534 3.314494 4.090907 43 H 3.851306 6.783170 3.937134 2.535941 3.484440 6 7 8 9 10 6 N 0.000000 7 N 2.266500 0.000000 8 N 2.193929 1.361221 0.000000 9 N 8.011785 6.965546 6.019943 0.000000 10 N 15.541512 14.403957 13.515959 7.617921 0.000000 11 C 1.363790 1.320715 2.089348 8.039605 15.551497 12 C 1.323464 2.214610 1.348857 6.773275 14.268234 13 C 3.609700 2.453263 1.452039 4.641157 12.082439 14 C 4.397741 3.427506 2.508399 3.795099 11.405752 15 C 4.629503 3.396648 3.028809 4.693179 12.137333 16 C 4.677646 3.969091 3.666491 5.609405 12.975268 17 C 5.440272 4.623421 4.673213 6.644901 13.767983 18 C 6.125858 4.853253 5.164992 6.919597 13.792925 19 C 6.097567 4.403092 4.750206 6.238582 13.041176 20 C 5.363279 3.636257 3.697553 5.121546 12.229285 21 C 5.810399 4.654644 3.788028 2.379831 9.951146 22 C 6.742221 5.863035 4.836497 1.349296 8.920090 23 C 8.415219 7.966151 6.773185 2.304144 7.769167 24 C 8.849943 8.035758 6.976488 1.331700 6.854850 25 C 10.273942 9.354102 8.345222 2.445408 5.381125 26 C 11.221654 10.483172 9.393575 3.716449 4.826371 27 C 12.547810 11.717906 10.670057 4.866917 3.502463 28 C 12.998572 11.941346 11.006093 5.078468 2.586113 29 C 12.198354 10.970683 10.133973 4.244531 3.503371 30 C 10.832874 9.646176 8.784279 2.859986 4.825513 31 C 14.402471 13.297005 12.389755 6.477857 1.156449 32 H 2.153187 2.097979 3.129779 9.001960 16.490342 33 H 2.149536 3.240107 2.134883 6.541592 13.923022 34 H 4.508427 4.325681 3.796766 5.791152 13.166662 35 H 6.949703 5.737349 6.162818 7.864107 14.505400 36 H 6.334655 4.829683 4.210845 2.545026 9.747616 37 H 9.116730 8.853569 7.611001 3.337565 7.693363 38 H 11.031174 10.509053 9.337592 4.065077 5.621933 39 H 13.311993 12.596290 11.501206 5.822147 3.489042 40 H 12.726277 11.344852 10.610520 4.886075 3.488581 41 H 10.293184 8.947582 8.191622 2.519555 5.636955 42 H 4.216359 2.525166 2.061241 4.761436 11.974333 43 H 3.965127 3.241846 2.074362 4.480393 11.734701 11 12 13 14 15 11 C 0.000000 12 C 2.096073 0.000000 13 C 3.486671 2.528816 0.000000 14 C 4.370019 3.310224 1.563883 0.000000 15 C 4.304643 3.893534 2.598488 1.570284 0.000000 16 C 4.518008 4.143791 3.642141 2.566298 1.400291 17 C 5.072738 5.173788 4.787741 3.832981 2.391937 18 C 5.468863 5.916130 5.175775 4.376603 2.806349 19 C 5.295955 5.759813 4.527462 3.911765 2.468242 20 C 4.697132 4.794445 3.236755 2.619921 1.399311 21 C 5.727606 4.663530 2.489726 1.486858 2.459366 22 C 6.853359 5.500506 3.540923 2.577850 3.652235 23 C 8.804098 7.115873 5.591996 4.741718 5.881154 24 C 9.031393 7.564909 5.642721 4.808578 5.807808 25 C 10.402689 8.989846 6.966926 6.185614 7.094184 26 C 11.468593 9.913307 8.056342 7.306479 8.300442 27 C 12.745937 11.241961 9.300242 8.574693 9.506938 28 C 13.053968 11.720023 9.588066 8.873263 9.668539 29 C 12.135936 10.958687 8.700367 7.983224 8.661563 30 C 10.791314 9.593917 7.360495 6.607662 7.323892 31 C 14.430850 13.126888 10.961787 10.270066 11.026876 32 H 1.078933 3.137063 4.473132 5.325758 5.056753 33 H 3.153080 1.077579 2.856690 3.423972 4.287016 34 H 4.663146 3.934261 3.884683 2.793872 2.183071 35 H 6.246972 6.863741 6.245449 5.460658 3.890965 36 H 6.029778 5.283673 2.894270 2.198113 2.699841 37 H 9.615751 7.821042 6.501885 5.687025 6.842375 38 H 11.404484 9.715494 8.076012 7.339463 8.429946 39 H 13.583100 11.996255 10.159894 9.450371 10.432198 40 H 12.557394 11.525179 9.173355 8.485440 9.036890 41 H 10.137771 9.103681 6.768917 6.020680 6.600273 42 H 3.766025 3.336233 1.085191 2.196597 2.869599 43 H 4.105799 2.748792 1.089665 2.162777 3.520562 16 17 18 19 20 16 C 0.000000 17 C 1.383892 0.000000 18 C 2.436808 1.390770 0.000000 19 C 2.840662 2.414620 1.398371 0.000000 20 C 2.385173 2.691500 2.347633 1.371544 0.000000 21 C 3.560945 4.689864 5.018016 4.344682 3.060660 22 C 4.512553 5.678050 6.126596 5.562893 4.352270 23 C 6.456159 7.642935 8.269356 7.868555 6.718577 24 C 6.578925 7.658272 8.054904 7.477528 6.371413 25 C 7.895079 8.887345 9.169131 8.527283 7.499765 26 C 9.018299 10.053041 10.429149 9.853500 8.808795 27 C 10.253906 11.227704 11.517137 10.894883 9.906842 28 C 10.496576 11.366336 11.489062 10.773291 9.873790 29 C 9.555620 10.355525 10.363498 9.579525 8.731088 30 C 8.221861 9.075737 9.147764 8.385531 7.470634 31 C 11.861379 12.685312 12.749615 12.011433 11.163579 32 H 5.175151 5.487318 5.744440 5.632616 5.260140 33 H 4.472336 5.639305 6.524654 6.419927 5.370078 34 H 1.080722 2.126987 3.397853 3.920105 3.391263 35 H 3.394833 2.128610 1.087701 2.181536 3.358065 36 H 3.963987 4.875370 4.897212 3.980053 2.765204 37 H 7.312938 8.505552 9.209647 8.880572 7.744201 38 H 9.057658 10.163279 10.673389 10.185403 9.092338 39 H 11.131613 12.133154 12.483099 11.901489 10.897275 40 H 9.972242 10.672610 10.543060 9.694756 8.943208 41 H 7.563022 8.341992 8.299043 7.466500 6.601682 42 H 4.111422 5.071464 5.167605 4.267305 3.013401 43 H 4.496346 5.734492 6.206580 5.566662 4.240752 21 22 23 24 25 21 C 0.000000 22 C 1.375112 0.000000 23 C 3.785026 2.424922 0.000000 24 C 3.526651 2.231956 1.418909 0.000000 25 C 4.816215 3.622410 2.566318 1.473865 0.000000 26 C 6.022172 4.735249 3.020653 2.507337 1.403384 27 C 7.230617 6.000585 4.406624 3.779334 2.424087 28 C 7.440322 6.356762 5.223628 4.268766 2.795012 29 C 6.509839 5.585108 4.983602 3.763758 2.423175 30 C 5.140799 4.201013 3.812094 2.486052 1.403686 31 C 8.823092 7.772023 6.626904 5.698413 4.224676 32 H 6.663571 7.842315 9.849341 10.035517 11.390301 33 H 4.661724 5.248520 6.546718 7.167678 8.607767 34 H 3.872699 4.596184 6.241305 6.594461 7.970688 35 H 6.061659 7.132728 9.225313 8.984150 10.042836 36 H 1.083194 2.077251 4.445796 3.853892 4.925954 37 H 4.830040 3.486090 1.079512 2.248048 2.946780 38 H 6.191573 4.838742 2.711090 2.744662 2.168246 39 H 8.155073 6.879653 5.052718 4.650767 3.404357 40 H 6.999803 6.231268 5.927610 4.629695 3.404183 41 H 4.536498 3.834222 4.098073 2.685623 2.153829 42 H 2.711665 3.883201 6.079411 5.886082 7.086352 43 H 2.735007 3.419685 5.138085 5.306224 6.621066 26 27 28 29 30 26 C 0.000000 27 C 1.387576 0.000000 28 C 2.411456 1.401891 0.000000 29 C 2.795559 2.432973 1.403923 0.000000 30 C 2.421903 2.795586 2.411582 1.385727 0.000000 31 C 3.717957 2.450689 1.429664 2.452435 3.717711 32 H 12.487184 13.750454 14.013435 13.052966 11.719856 33 H 9.415064 10.768680 11.360929 10.710672 9.350526 34 H 8.977786 10.265649 10.646660 9.819925 8.469353 35 H 11.302841 12.349535 12.269407 11.123629 9.957687 36 H 6.243831 7.328131 7.334282 6.256248 4.950586 37 H 2.881713 4.212365 5.261508 5.306381 4.322550 38 H 1.081275 2.126742 3.382857 3.876685 3.410503 39 H 2.145473 1.081621 2.158853 3.413463 3.877201 40 H 3.877404 3.412923 2.160187 1.081855 2.144723 41 H 3.401346 3.876875 3.392583 2.139632 1.081299 42 H 8.260712 9.419948 9.559756 8.572032 7.284987 43 H 7.594653 8.850691 9.239573 8.465663 7.145576 31 32 33 34 35 31 C 0.000000 32 H 15.378348 0.000000 33 H 12.776066 4.165373 0.000000 34 H 12.036464 5.388839 4.048583 0.000000 35 H 13.490391 6.380685 7.497871 4.252067 0.000000 36 H 8.656254 6.876553 5.445740 4.511737 5.893090 37 H 6.591250 10.674915 7.146226 6.989494 10.149669 38 H 4.575415 12.450243 9.115102 8.890681 11.574490 39 H 2.675507 14.605790 11.456388 11.074987 13.319038 40 H 2.676483 13.427350 11.361984 10.335762 11.245676 41 H 4.589315 11.021073 8.972660 7.926260 9.091019 42 H 10.884907 4.610884 3.828107 4.583838 6.202727 43 H 10.613517 5.133081 2.736987 4.561204 7.284996 36 37 38 39 40 36 H 0.000000 37 H 5.522498 0.000000 38 H 6.584704 2.213252 0.000000 39 H 8.319235 4.647977 2.445694 0.000000 40 H 6.592138 6.328713 4.958500 4.307377 0.000000 41 H 4.168789 4.816333 4.307080 4.958493 2.467387 42 H 2.691585 7.051285 8.408514 10.332064 8.932426 43 H 3.278439 5.968644 7.531541 9.649402 9.019656 41 42 43 41 H 0.000000 42 H 6.590004 0.000000 43 H 6.682225 1.774610 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): 0.3034436 0.0580917 0.0547187 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 2786.0509451249 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.36D-07 NBFU= 753 Lowest energy guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= 0.022031 -0.002055 0.001868 Rot= 0.999999 -0.000132 -0.000329 -0.001137 Ang= -0.14 deg. B after Tr= -0.002586 -0.005391 0.002316 Rot= 1.000000 0.000380 -0.000245 0.000284 Ang= 0.06 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= 38063532. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1934 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1793. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2882 1383. Error on total polarization charges = 0.02558 SCF Done: E(RB3LYP) = -1755.13379531 A.U. after 17 cycles NFock= 17 Conv=0.17D-08 -V/T= 2.0034 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 -0.001246736 -0.001551134 -0.002723767 2 9 0.000874681 0.001166480 0.000988102 3 9 0.000609670 -0.001307206 0.002057519 4 8 -0.000376255 -0.001151939 0.000945998 5 1 0.000141537 0.000066890 0.000015672 6 7 -0.001084037 0.002193360 0.001667634 7 7 -0.000595583 -0.002429835 -0.001219180 8 7 -0.000742727 0.000670247 0.003682335 9 7 -0.000657281 -0.000116808 0.000863086 10 7 0.000231967 -0.000267675 -0.000744576 11 6 0.001630616 0.001382687 -0.003321553 12 6 0.000448725 -0.001055742 -0.000102900 13 6 0.000078878 -0.000681522 -0.001085198 14 6 0.000317674 0.002078281 -0.001698112 15 6 -0.000005965 -0.000302369 0.001052277 16 6 -0.000418411 0.000157795 0.000528766 17 6 -0.000660988 -0.000582584 -0.000661579 18 6 -0.000458472 0.001424667 -0.000459442 19 6 -0.000757716 -0.004752257 -0.000340672 20 6 0.001412390 0.001248210 -0.000678154 21 6 0.000140250 0.000527898 0.000443759 22 6 0.001331375 0.001395539 0.000341690 23 6 0.001374380 0.000363519 0.002172665 24 6 -0.000984277 0.000244873 -0.001340401 25 6 0.000182659 -0.000644517 -0.000398407 26 6 -0.000203404 0.000976928 0.000204716 27 6 0.000118200 0.000284328 -0.001016887 28 6 -0.000083315 0.000412332 0.000469555 29 6 0.000195564 -0.001064995 -0.000250127 30 6 -0.000086823 0.000236060 0.000420944 31 6 -0.000346855 0.000313176 0.001008398 32 1 0.000152487 0.000209716 -0.000496391 33 1 -0.000186426 -0.000229381 0.000127670 34 1 0.000075355 -0.000182192 -0.000901050 35 1 -0.000004672 0.000313542 -0.000031898 36 1 -0.000275926 0.000694858 -0.000361801 37 1 -0.000055896 0.000007468 0.000270145 38 1 0.000183874 -0.000494125 -0.000121475 39 1 -0.000049072 -0.000128032 0.000361450 40 1 -0.000077803 0.000310376 0.000213485 41 1 0.000144863 -0.000059276 -0.000330991 42 1 -0.000222810 0.000450925 -0.000104777 43 1 -0.000063695 -0.000128566 0.000553472 ------------------------------------------------------------------- Cartesian Forces: Max 0.004752257 RMS 0.001033803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005197439 RMS 0.000855214 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 Update second derivatives using D2CorX and points 1 3 2 4 DE= -7.75D-04 DEPred=-1.57D-03 R= 4.94D-01 Trust test= 4.94D-01 RLast= 2.35D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00739 0.00998 0.01067 0.01089 Eigenvalues --- 0.01361 0.01395 0.01507 0.01515 0.01616 Eigenvalues --- 0.01691 0.01710 0.01757 0.01772 0.01909 Eigenvalues --- 0.01984 0.02051 0.02055 0.02112 0.02114 Eigenvalues --- 0.02121 0.02156 0.02157 0.02166 0.02184 Eigenvalues --- 0.02189 0.02192 0.02204 0.02214 0.02277 Eigenvalues --- 0.02288 0.02328 0.02425 0.02440 0.02481 Eigenvalues --- 0.02521 0.03084 0.04311 0.05442 0.06619 Eigenvalues --- 0.06860 0.07413 0.09459 0.11722 0.12831 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16020 0.16055 Eigenvalues --- 0.16225 0.17111 0.19051 0.22002 0.22068 Eigenvalues --- 0.22149 0.22978 0.23500 0.23593 0.23703 Eigenvalues --- 0.23791 0.24090 0.24730 0.24970 0.24985 Eigenvalues --- 0.24993 0.24997 0.25000 0.25000 0.25100 Eigenvalues --- 0.25720 0.26565 0.26972 0.28034 0.33229 Eigenvalues --- 0.34331 0.34602 0.35021 0.35164 0.35174 Eigenvalues --- 0.35238 0.35516 0.35542 0.35573 0.35701 Eigenvalues --- 0.35731 0.36015 0.36035 0.36131 0.37806 Eigenvalues --- 0.38661 0.40692 0.41007 0.41423 0.42169 Eigenvalues --- 0.42204 0.43422 0.44536 0.45161 0.45261 Eigenvalues --- 0.45847 0.46334 0.46440 0.47018 0.47888 Eigenvalues --- 0.48085 0.48738 0.50088 0.50792 0.51983 Eigenvalues --- 0.52783 0.53528 0.54157 0.54382 0.55050 Eigenvalues --- 0.59103 0.62588 1.30780 RFO step: Lambda=-3.49587503D-04 EMin= 2.37348422D-03 Quartic linear search produced a step of -0.28393. Iteration 1 RMS(Cart)= 0.03382793 RMS(Int)= 0.00026831 Iteration 2 RMS(Cart)= 0.00055570 RMS(Int)= 0.00003457 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36841 0.00118 0.00327 0.00040 0.00366 3.37206 R2 3.16457 0.00179 0.00980 -0.00373 0.00606 3.17063 R3 2.59514 -0.00173 -0.00600 0.00256 -0.00344 2.59170 R4 2.64367 0.00094 -0.00995 0.00951 -0.00044 2.64322 R5 1.82492 -0.00016 0.00008 -0.00011 -0.00003 1.82489 R6 2.67595 0.00104 0.00370 -0.00182 0.00188 2.67783 R7 2.57719 -0.00033 0.00019 -0.00071 -0.00051 2.57668 R8 2.50098 0.00076 -0.00080 0.00054 -0.00025 2.50073 R9 2.57234 0.00186 0.00152 0.00038 0.00189 2.57423 R10 2.49579 -0.00005 -0.00043 0.00032 -0.00011 2.49567 R11 2.54897 0.00015 0.00111 -0.00011 0.00101 2.54998 R12 2.74396 -0.00062 -0.00160 0.00002 -0.00158 2.74238 R13 2.54980 0.00002 -0.00380 0.00337 -0.00043 2.54937 R14 2.51655 -0.00090 0.00449 -0.00435 0.00016 2.51671 R15 2.18537 -0.00082 -0.00015 -0.00037 -0.00051 2.18486 R16 2.03889 0.00056 0.00041 0.00057 0.00098 2.03987 R17 2.03633 0.00028 0.00032 0.00031 0.00063 2.03696 R18 2.95531 -0.00046 -0.00225 0.00073 -0.00152 2.95380 R19 2.05071 0.00036 0.00059 0.00024 0.00082 2.05154 R20 2.05917 0.00041 0.00053 0.00050 0.00102 2.06019 R21 2.96741 -0.00283 0.00296 -0.00908 -0.00612 2.96129 R22 2.80975 0.00007 -0.00238 0.00270 0.00032 2.81008 R23 2.64617 0.00084 -0.00074 0.00223 0.00153 2.64770 R24 2.64431 -0.00291 -0.00030 -0.00356 -0.00387 2.64044 R25 2.61518 0.00070 0.00092 0.00045 0.00143 2.61660 R26 2.04227 0.00019 0.00038 0.00019 0.00057 2.04284 R27 2.62817 -0.00024 0.00345 -0.00380 -0.00033 2.62784 R28 2.64254 -0.00132 -0.00904 0.00547 -0.00361 2.63893 R29 2.05546 0.00016 -0.00047 0.00082 0.00034 2.05580 R30 2.59184 -0.00114 -0.00447 0.00236 -0.00216 2.58968 R31 2.59858 -0.00061 0.00286 -0.00259 0.00027 2.59886 R32 2.04694 0.00064 -0.00002 0.00067 0.00065 2.04759 R33 2.68135 -0.00014 -0.00739 0.00560 -0.00178 2.67957 R34 2.03998 0.00015 -0.00013 0.00050 0.00036 2.04035 R35 2.78520 -0.00025 0.00053 -0.00080 -0.00027 2.78493 R36 2.65201 -0.00036 -0.00004 -0.00052 -0.00056 2.65145 R37 2.65258 0.00005 0.00033 -0.00050 -0.00017 2.65241 R38 2.62214 -0.00009 -0.00065 0.00064 -0.00000 2.62213 R39 2.04331 0.00053 0.00066 0.00060 0.00126 2.04457 R40 2.64919 -0.00002 0.00058 -0.00075 -0.00017 2.64902 R41 2.04397 0.00036 0.00042 0.00049 0.00091 2.04488 R42 2.65303 -0.00022 -0.00024 -0.00023 -0.00047 2.65256 R43 2.70167 0.00028 -0.00031 0.00095 0.00065 2.70232 R44 2.61864 0.00009 -0.00011 0.00053 0.00042 2.61907 R45 2.04441 0.00035 0.00045 0.00040 0.00085 2.04526 R46 2.04336 0.00022 0.00011 0.00052 0.00063 2.04399 A1 1.55382 -0.00082 -0.00260 0.00154 -0.00125 1.55257 A2 1.92712 -0.00006 -0.00165 0.00076 -0.00089 1.92622 A3 1.78917 0.00255 0.00344 0.00183 0.00527 1.79443 A4 1.78610 0.00261 0.00349 0.00216 0.00564 1.79174 A5 1.91297 -0.00160 -0.00219 -0.00119 -0.00338 1.90959 A6 2.11811 0.00039 -0.00052 0.00040 -0.00010 2.11800 A7 2.25210 0.00121 0.00267 0.00078 0.00346 2.25557 A8 1.96722 -0.00018 -0.00141 0.00170 0.00017 1.96739 A9 2.01031 -0.00292 -0.00399 -0.00236 -0.00637 2.00394 A10 2.15056 0.00145 0.00192 0.00126 0.00318 2.15374 A11 2.12224 0.00148 0.00208 0.00119 0.00326 2.12550 A12 1.92620 -0.00064 -0.00075 -0.00037 -0.00113 1.92507 A13 2.21272 0.00034 0.00098 -0.00072 0.00026 2.21298 A14 2.14424 0.00030 -0.00022 0.00111 0.00089 2.14513 A15 1.96347 0.00024 0.00184 -0.00036 0.00147 1.96494 A16 1.88122 -0.00027 -0.00104 -0.00296 -0.00401 1.87721 A17 1.89471 0.00045 0.00261 0.00315 0.00575 1.90047 A18 1.93268 -0.00041 -0.00174 -0.00315 -0.00490 1.92778 A19 1.88227 -0.00013 -0.00050 0.00173 0.00124 1.88352 A20 1.90880 0.00014 -0.00117 0.00181 0.00064 1.90944 A21 1.82393 0.00035 0.00106 0.00355 0.00464 1.82856 A22 1.95847 0.00098 -0.00106 0.00454 0.00349 1.96197 A23 1.94964 -0.00013 -0.00081 -0.00036 -0.00115 1.94849 A24 1.95493 -0.00077 -0.00423 -0.00085 -0.00509 1.94985 A25 1.90883 0.00034 0.00502 -0.00417 0.00084 1.90966 A26 1.86900 -0.00075 0.00011 -0.00282 -0.00273 1.86627 A27 2.08403 0.00443 0.00176 0.00741 0.00916 2.09319 A28 2.15946 -0.00520 -0.00619 -0.00534 -0.01154 2.14792 A29 2.03947 0.00077 0.00419 -0.00212 0.00213 2.04160 A30 2.06706 -0.00060 0.00321 -0.00308 0.00026 2.06732 A31 2.14227 0.00092 -0.00174 0.00403 0.00224 2.14451 A32 2.07343 -0.00033 -0.00170 -0.00102 -0.00278 2.07064 A33 2.05326 0.00042 0.00161 -0.00014 0.00142 2.05468 A34 2.08517 -0.00040 0.00123 -0.00266 -0.00147 2.08370 A35 2.14432 -0.00002 -0.00286 0.00277 0.00001 2.14432 A36 2.09318 -0.00136 -0.01004 0.00405 -0.00599 2.08719 A37 2.05697 0.00095 0.00574 -0.00156 0.00419 2.06116 A38 2.13262 0.00041 0.00417 -0.00241 0.00177 2.13439 A39 2.02263 0.00227 0.02156 -0.01086 0.01060 2.03323 A40 2.03141 -0.00226 0.00732 -0.00959 -0.00226 2.02915 A41 2.05258 0.00336 0.00937 0.00058 0.00996 2.06254 A42 2.19810 -0.00107 -0.01663 0.00942 -0.00728 2.19082 A43 2.24214 -0.00078 -0.00090 -0.00175 -0.00265 2.23949 A44 2.03692 0.00003 0.00197 -0.00157 0.00039 2.03731 A45 2.00407 0.00076 -0.00105 0.00336 0.00231 2.00638 A46 1.95874 0.00046 0.00206 -0.00187 0.00006 1.95880 A47 2.19808 -0.00085 -0.00163 0.00004 -0.00156 2.19652 A48 2.12473 0.00042 -0.00029 0.00248 0.00221 2.12695 A49 1.95937 -0.00007 -0.00065 0.00002 -0.00082 1.95854 A50 2.09429 0.00027 -0.00053 0.00203 0.00146 2.09575 A51 2.22948 -0.00020 0.00115 -0.00185 -0.00074 2.22874 A52 1.98541 0.00063 0.00261 -0.00077 0.00175 1.98715 A53 2.11558 -0.00049 -0.00375 0.00181 -0.00191 2.11367 A54 2.18207 -0.00013 0.00117 -0.00091 0.00028 2.18235 A55 2.11590 0.00039 0.00032 0.00155 0.00188 2.11778 A56 2.08577 -0.00008 0.00084 -0.00126 -0.00042 2.08535 A57 2.08151 -0.00031 -0.00117 -0.00030 -0.00146 2.08005 A58 2.10452 0.00016 0.00068 0.00009 0.00077 2.10529 A59 2.11168 -0.00015 -0.00090 0.00003 -0.00086 2.11082 A60 2.06696 -0.00001 0.00021 -0.00012 0.00009 2.06705 A61 2.08824 0.00035 0.00065 0.00059 0.00124 2.08948 A62 2.09707 -0.00003 -0.00000 0.00038 0.00038 2.09745 A63 2.09787 -0.00032 -0.00065 -0.00098 -0.00162 2.09625 A64 2.09878 -0.00057 -0.00135 -0.00100 -0.00235 2.09643 A65 2.09221 0.00023 0.00041 0.00049 0.00089 2.09310 A66 2.09220 0.00034 0.00094 0.00051 0.00146 2.09366 A67 2.08818 0.00033 0.00077 0.00075 0.00152 2.08970 A68 2.09674 -0.00033 -0.00058 -0.00114 -0.00172 2.09501 A69 2.09826 0.00000 -0.00019 0.00040 0.00021 2.09847 A70 2.10514 0.00005 0.00042 -0.00013 0.00028 2.10542 A71 2.08742 -0.00031 -0.00106 -0.00078 -0.00183 2.08559 A72 2.09062 0.00026 0.00064 0.00091 0.00155 2.09217 A73 3.14239 -0.00000 0.00124 0.00279 0.00403 3.14642 A74 3.14068 0.00006 0.00041 0.00192 0.00233 3.14301 D1 0.01177 -0.00092 -0.00832 -0.02623 -0.03455 -0.02278 D2 3.09263 -0.00039 -0.00540 -0.01401 -0.01942 3.07321 D3 -0.01786 0.00096 0.00823 0.02744 0.03568 0.01782 D4 3.13369 0.00024 0.00061 0.00809 0.00866 -3.14084 D5 -2.85285 0.00024 0.00222 0.00174 0.00396 -2.84889 D6 -0.73080 0.00007 -0.00282 0.00550 0.00269 -0.72811 D7 1.36836 -0.00030 -0.00398 0.00479 0.00080 1.36917 D8 0.00694 -0.00035 -0.00208 -0.00657 -0.00864 -0.00170 D9 3.13639 -0.00000 -0.00037 0.00123 0.00086 3.13725 D10 -0.00360 0.00013 0.00049 0.00223 0.00273 -0.00087 D11 -3.13846 0.00002 -0.00052 -0.00010 -0.00061 -3.13908 D12 0.00444 -0.00028 -0.00222 -0.00598 -0.00821 -0.00377 D13 -3.13472 -0.00018 0.00121 -0.00478 -0.00357 -3.13829 D14 -0.00715 0.00040 0.00269 0.00788 0.01057 0.00342 D15 -3.13682 0.00006 0.00102 0.00021 0.00123 -3.13558 D16 -0.00047 0.00009 0.00111 0.00239 0.00350 0.00303 D17 3.13471 0.00020 0.00208 0.00461 0.00669 3.14139 D18 3.13844 -0.00002 -0.00270 0.00108 -0.00162 3.13682 D19 -0.00957 0.00008 -0.00173 0.00329 0.00156 -0.00800 D20 1.78007 -0.00045 -0.00131 -0.01227 -0.01357 1.76650 D21 -0.35559 0.00009 0.00042 -0.00601 -0.00559 -0.36118 D22 -2.42141 -0.00017 0.00098 -0.00824 -0.00726 -2.42867 D23 -1.35856 -0.00032 0.00290 -0.01081 -0.00791 -1.36647 D24 2.78896 0.00022 0.00463 -0.00456 0.00007 2.78903 D25 0.72314 -0.00004 0.00519 -0.00678 -0.00160 0.72154 D26 -0.00189 0.00061 0.00601 0.01746 0.02346 0.02157 D27 -3.08567 0.00016 0.00328 0.00591 0.00917 -3.07650 D28 -0.01189 0.00012 0.00028 0.00353 0.00379 -0.00810 D29 -3.13672 -0.00015 -0.00259 -0.00411 -0.00672 3.13975 D30 1.11476 0.00075 0.01008 0.02850 0.03859 1.15335 D31 -1.00962 -0.00023 0.01302 0.02121 0.03424 -0.97538 D32 -3.07879 0.00096 0.01228 0.02796 0.04023 -3.03856 D33 -3.06208 0.00028 0.00878 0.02223 0.03102 -3.03106 D34 1.09673 -0.00070 0.01172 0.01494 0.02668 1.12340 D35 -0.97245 0.00049 0.01098 0.02170 0.03266 -0.93978 D36 -0.97418 0.00013 0.00604 0.02367 0.02971 -0.94447 D37 -3.09856 -0.00085 0.00898 0.01637 0.02536 -3.07319 D38 1.11546 0.00034 0.00824 0.02313 0.03135 1.14681 D39 -0.00918 -0.00053 0.00335 -0.00667 -0.00332 -0.01250 D40 -3.12729 -0.00046 0.01101 -0.00358 0.00746 -3.11983 D41 2.03605 0.00004 0.00121 0.00028 0.00147 2.03752 D42 -1.08206 0.00011 0.00887 0.00338 0.01225 -1.06981 D43 -2.15452 -0.00047 0.00496 -0.00715 -0.00220 -2.15673 D44 1.01055 -0.00040 0.01262 -0.00406 0.00858 1.01913 D45 0.11364 -0.00017 0.00351 -0.00779 -0.00428 0.10937 D46 -3.04030 0.00001 0.00543 -0.00226 0.00317 -3.03712 D47 -1.89683 -0.00073 -0.00038 -0.00939 -0.00978 -1.90662 D48 1.23241 -0.00055 0.00154 -0.00386 -0.00233 1.23008 D49 2.26445 0.00046 0.00175 -0.00426 -0.00250 2.26195 D50 -0.88949 0.00064 0.00368 0.00127 0.00495 -0.88453 D51 -3.12894 0.00004 0.00199 0.00205 0.00411 -3.12483 D52 -0.01939 -0.00026 -0.00436 -0.00061 -0.00493 -0.02432 D53 -0.00924 -0.00011 -0.00545 -0.00089 -0.00622 -0.01546 D54 3.10031 -0.00041 -0.01180 -0.00355 -0.01526 3.08505 D55 0.06900 -0.00077 -0.00079 -0.01311 -0.01384 0.05516 D56 -3.12423 0.00012 0.00093 -0.00367 -0.00265 -3.12688 D57 -3.04966 -0.00075 0.00675 -0.01020 -0.00345 -3.05311 D58 0.04029 0.00014 0.00847 -0.00077 0.00774 0.04804 D59 3.13497 -0.00003 -0.00147 0.00431 0.00288 3.13785 D60 -0.03868 0.00001 -0.00196 0.00343 0.00156 -0.03712 D61 0.02413 0.00023 0.00464 0.00676 0.01144 0.03557 D62 3.13367 0.00027 0.00415 0.00589 0.01012 -3.13940 D63 -3.11530 0.00004 0.00532 -0.00479 0.00060 -3.11470 D64 0.05677 0.00004 0.00924 -0.00757 0.00169 0.05846 D65 0.05891 -0.00002 0.00582 -0.00394 0.00189 0.06080 D66 -3.05221 -0.00001 0.00973 -0.00673 0.00298 -3.04922 D67 -0.02803 0.00004 -0.00280 0.00208 -0.00075 -0.02878 D68 3.08173 0.00004 -0.00687 0.00501 -0.00186 3.07987 D69 3.06816 0.00064 -0.00266 0.00945 0.00685 3.07501 D70 -0.02124 -0.00011 -0.00434 0.00017 -0.00419 -0.02543 D71 0.06741 -0.00043 -0.00501 -0.00553 -0.01054 0.05687 D72 -3.14029 0.00014 -0.00177 0.00763 0.00586 -3.13443 D73 -3.06203 -0.00060 -0.00691 -0.01095 -0.01787 -3.07990 D74 0.01345 -0.00004 -0.00368 0.00221 -0.00147 0.01199 D75 0.02122 -0.00084 -0.00685 -0.02426 -0.03110 -0.00988 D76 -3.13788 -0.00057 -0.00387 -0.01625 -0.02013 3.12517 D77 -3.13127 -0.00004 0.00152 -0.00304 -0.00153 -3.13280 D78 -0.00719 0.00023 0.00449 0.00497 0.00943 0.00225 D79 -3.01977 0.00012 0.00421 0.00049 0.00471 -3.01506 D80 0.11941 0.00011 0.00455 -0.00023 0.00432 0.12373 D81 0.14056 -0.00018 0.00100 -0.00804 -0.00704 0.13351 D82 -3.00344 -0.00019 0.00134 -0.00877 -0.00743 -3.01087 D83 3.13825 0.00004 0.00128 0.00007 0.00135 3.13960 D84 0.00413 0.00005 0.00194 0.00000 0.00194 0.00607 D85 -0.00094 0.00005 0.00094 0.00080 0.00174 0.00079 D86 -3.13506 0.00006 0.00160 0.00073 0.00233 -3.13273 D87 -3.14008 -0.00003 -0.00097 -0.00013 -0.00109 -3.14117 D88 0.00522 -0.00004 -0.00145 0.00002 -0.00143 0.00379 D89 -0.00085 -0.00004 -0.00064 -0.00083 -0.00147 -0.00232 D90 -3.13874 -0.00005 -0.00112 -0.00068 -0.00180 -3.14054 D91 0.00146 -0.00003 -0.00050 -0.00025 -0.00075 0.00070 D92 -3.13858 -0.00001 -0.00014 -0.00010 -0.00024 -3.13882 D93 3.13576 -0.00004 -0.00115 -0.00019 -0.00133 3.13443 D94 -0.00427 -0.00002 -0.00079 -0.00003 -0.00082 -0.00509 D95 -0.00020 -0.00001 -0.00026 -0.00026 -0.00052 -0.00072 D96 -3.14147 -0.00001 -0.00019 -0.00012 -0.00030 3.14141 D97 3.13983 -0.00002 -0.00061 -0.00041 -0.00103 3.13880 D98 -0.00144 -0.00002 -0.00054 -0.00027 -0.00081 -0.00225 D99 -0.00156 0.00002 0.00056 0.00022 0.00078 -0.00078 D100 3.13956 0.00002 0.00048 0.00026 0.00074 3.14030 D101 3.13971 0.00002 0.00049 0.00008 0.00057 3.14028 D102 -0.00235 0.00002 0.00041 0.00012 0.00053 -0.00183 D103 0.00209 0.00000 -0.00011 0.00033 0.00022 0.00231 D104 3.13997 0.00001 0.00038 0.00017 0.00055 3.14052 D105 -3.13904 0.00001 -0.00003 0.00029 0.00027 -3.13877 D106 -0.00116 0.00002 0.00046 0.00014 0.00059 -0.00056 Item Value Threshold Converged? Maximum Force 0.005197 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.201201 0.001800 NO RMS Displacement 0.033749 0.001200 NO Predicted change in Energy=-3.192049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093412 5.344388 7.712718 2 9 0 -0.415335 7.470343 1.412478 3 9 0 2.944650 10.168884 4.767723 4 8 0 2.644319 5.918229 5.015640 5 1 0 1.706418 5.720478 4.898205 6 7 0 5.315224 6.046979 1.693404 7 7 0 4.976026 8.112685 2.549409 8 7 0 4.766836 7.161096 3.501445 9 7 0 1.842736 7.732082 8.743150 10 7 0 0.004944 9.127316 16.001974 11 6 0 5.303347 7.395199 1.490069 12 6 0 4.972731 5.939241 2.967096 13 6 0 4.374873 7.517936 4.852379 14 6 0 2.845568 7.317982 5.106286 15 6 0 1.977234 8.114570 4.073291 16 6 0 1.137092 7.426219 3.188178 17 6 0 0.398681 8.159426 2.274722 18 6 0 0.422624 9.548996 2.226988 19 6 0 1.273831 10.253665 3.080795 20 6 0 2.021014 9.505951 3.952940 21 6 0 2.496677 7.835908 6.455833 22 6 0 2.143673 7.122977 7.577641 23 6 0 1.707766 5.509347 9.337270 24 6 0 1.604261 6.868358 9.728423 25 6 0 1.259651 7.335014 11.083165 26 6 0 1.154782 6.440022 12.158638 27 6 0 0.831701 6.895964 13.428716 28 6 0 0.607003 8.263434 13.639867 29 6 0 0.709388 9.167314 12.570840 30 6 0 1.034374 8.702325 11.306313 31 6 0 0.273553 8.738134 14.946922 32 1 0 5.542912 7.855520 0.543534 33 1 0 4.866253 5.027477 3.532113 34 1 0 1.068710 6.347651 3.163109 35 1 0 -0.253418 10.049659 1.537212 36 1 0 2.524069 8.911094 6.587279 37 1 0 1.553836 4.632796 9.948600 38 1 0 1.330496 5.381414 12.020555 39 1 0 0.755263 6.199635 14.253476 40 1 0 0.534458 10.222682 12.735100 41 1 0 1.112901 9.396681 10.480705 42 1 0 4.653335 8.555189 5.010968 43 1 0 4.917129 6.885742 5.555828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.106794 0.000000 3 F 5.716063 5.461620 0.000000 4 O 2.811943 4.975270 4.268457 0.000000 5 H 2.865779 4.440062 4.619369 0.965689 0.000000 6 N 6.863371 5.911361 5.662257 4.264688 4.837441 7 N 6.529372 5.547250 3.643537 4.041632 4.682930 8 N 5.308715 5.595918 3.737728 2.888353 3.659573 9 N 2.612606 7.675033 4.791267 4.222195 4.341513 10 N 9.347941 14.689301 11.659122 11.745810 11.738621 11 C 7.295950 5.719702 4.898959 4.656342 5.230486 12 C 5.582585 5.813120 5.024466 3.101367 3.800769 13 C 4.255692 5.897565 3.013342 2.362314 3.217702 14 C 3.354743 4.929596 2.872645 1.417048 1.973063 15 C 4.575242 3.635841 2.374519 2.481317 2.546665 16 C 5.071492 2.359044 3.644783 2.808093 2.481507 17 C 6.353610 1.371467 4.090836 4.192671 3.813307 18 C 7.110801 2.384617 3.633210 5.088711 4.841599 19 C 6.799076 3.658339 2.375827 4.941444 4.903050 20 C 5.608902 4.066134 1.398734 3.793361 3.914372 21 C 2.819585 5.835142 2.914305 2.402800 2.743312 22 C 1.784420 6.684191 4.220752 2.875049 3.055744 23 C 1.677826 8.435365 6.642434 4.440810 4.444083 24 C 2.573872 8.578816 6.107262 4.918819 4.965789 25 C 4.002207 9.815603 7.124244 6.382745 6.407812 26 C 4.674146 10.909023 8.469573 7.315286 7.316825 27 C 6.055735 12.094419 9.496807 8.661488 8.655432 28 C 6.772100 12.295658 9.370714 9.166675 9.170169 29 C 6.334953 11.342563 8.178519 8.448760 8.470187 30 C 5.031026 10.075088 6.968006 7.065103 7.099782 31 C 8.195310 13.611136 10.620636 10.592580 10.589432 32 H 8.342784 6.033583 5.472330 5.670509 6.183870 33 H 5.026584 6.193190 5.626131 2.816253 3.511554 34 H 4.770272 2.554904 4.549259 2.469579 1.952070 35 H 8.110738 2.587402 4.547313 6.129034 5.820571 36 H 3.764768 6.123268 2.251601 3.382565 3.701561 37 H 2.407628 9.208403 7.708705 5.213021 5.168445 38 H 4.375027 10.951841 8.839057 7.147246 7.140318 39 H 6.730794 12.956705 10.513223 9.433203 9.415698 40 H 7.173034 11.690990 8.324123 9.086797 9.113740 41 H 5.004421 9.395692 6.048948 6.656711 6.710517 42 H 4.915477 6.310106 2.362792 3.315075 4.090553 43 H 3.873155 6.778221 3.910346 2.528547 3.478358 6 7 8 9 10 6 N 0.000000 7 N 2.261623 0.000000 8 N 2.193399 1.362224 0.000000 9 N 8.037205 6.951604 6.029250 0.000000 10 N 15.569930 14.377504 13.520534 7.616736 0.000000 11 C 1.363518 1.320654 2.094823 8.043414 15.545697 12 C 1.323330 2.213218 1.349390 6.809842 14.309114 13 C 3.609307 2.453321 1.451204 4.647115 12.083039 14 C 4.400274 3.421699 2.508266 3.795251 11.404334 15 C 4.591401 3.363773 3.002997 4.687427 12.132974 16 C 4.646874 3.951793 3.652870 5.607958 12.975702 17 C 5.382635 4.585818 4.645674 6.641421 13.766963 18 C 6.040395 4.785438 5.118445 6.912182 13.787766 19 C 5.996159 4.309573 4.684230 6.224492 13.032098 20 C 5.284109 3.555725 3.638918 5.111214 12.222402 21 C 5.815944 4.635076 3.786476 2.381226 9.950139 22 C 6.770579 5.855327 4.847453 1.349068 8.919693 23 C 8.469444 7.970818 6.792866 2.304723 7.772231 24 C 8.888612 8.028411 6.990195 1.331785 6.856978 25 C 10.308943 9.340300 8.355421 2.444037 5.383430 26 C 11.268757 10.475542 9.408181 3.715946 4.828551 27 C 12.591278 11.705347 10.682054 4.865779 3.504871 28 C 13.030657 11.920963 11.013944 5.078111 2.586177 29 C 12.217562 10.942829 10.136159 4.242119 3.502930 30 C 10.852859 9.621209 8.787640 2.857381 4.825927 31 C 14.433174 13.274139 12.396596 6.477751 1.156178 32 H 2.155194 2.100245 3.135882 8.996680 16.469666 33 H 2.149839 3.239794 2.136154 6.603897 13.997801 34 H 4.503701 4.331176 3.801618 5.801088 13.179324 35 H 6.859709 5.667759 6.115959 7.854335 14.496441 36 H 6.320104 4.791027 4.197007 2.549915 9.748293 37 H 9.181298 8.863918 7.634231 3.337986 7.696954 38 H 11.089232 10.509630 9.356865 4.065638 5.624995 39 H 13.363081 12.588080 11.516218 5.821913 3.491638 40 H 12.736219 11.310522 10.608804 4.883681 3.486069 41 H 10.300324 8.915034 8.188965 2.514487 5.637777 42 H 4.211347 2.521748 2.057921 4.744066 11.947262 43 H 3.972446 3.247679 2.078196 4.508571 11.759089 11 12 13 14 15 11 C 0.000000 12 C 2.100174 0.000000 13 C 3.490310 2.530613 0.000000 14 C 4.373062 3.316909 1.563081 0.000000 15 C 4.272418 3.863771 2.590679 1.567046 0.000000 16 C 4.499135 4.119722 3.641593 2.570942 1.401103 17 C 5.025483 5.131330 4.781833 3.835758 2.393469 18 C 5.385476 5.855047 5.161216 4.374750 2.807708 19 C 5.190207 5.684105 4.498799 3.897590 2.460804 20 C 4.614620 4.733492 3.209649 2.607164 1.397263 21 C 5.721053 4.679688 2.489938 1.487028 2.454380 22 C 6.864122 5.537321 3.544191 2.576485 3.645741 23 C 8.835338 7.171047 5.591255 4.739934 5.879564 24 C 9.046064 7.610872 5.645710 4.806990 5.802815 25 C 10.410696 9.033588 6.968555 6.183729 7.089497 26 C 11.486572 9.965539 8.056817 7.305152 8.297794 27 C 12.758375 11.291985 9.300240 8.573015 9.503748 28 C 13.054773 11.763057 9.590233 8.872827 9.665355 29 C 12.125524 10.992199 8.702348 7.981407 8.655868 30 C 10.783847 9.627452 7.363082 6.605843 7.317858 31 C 14.428763 13.169370 10.964009 10.269869 11.023939 32 H 1.079451 3.141797 4.477100 5.327600 5.023977 33 H 3.157071 1.077912 2.861283 3.436219 4.262563 34 H 4.672106 3.930217 3.892802 2.806190 2.185371 35 H 6.158410 6.800937 6.230653 5.459310 3.892567 36 H 6.000323 5.285223 2.894174 2.198797 2.693253 37 H 9.655903 7.882705 6.500289 5.685667 6.842608 38 H 11.433723 9.774567 8.075623 7.338450 8.428963 39 H 13.602169 12.051440 10.159729 9.449399 10.430549 40 H 12.537452 11.552491 9.176150 8.483945 9.030652 41 H 10.119156 9.127240 6.771130 6.017268 6.591346 42 H 3.763619 3.335058 1.085628 2.192668 2.869652 43 H 4.115715 2.756898 1.090207 2.163397 3.514387 16 17 18 19 20 16 C 0.000000 17 C 1.384646 0.000000 18 C 2.437321 1.390596 0.000000 19 C 2.832787 2.408626 1.396459 0.000000 20 C 2.385679 2.694719 2.352789 1.370400 0.000000 21 C 3.562848 4.689130 5.011935 4.328023 3.046272 22 C 4.513595 5.678043 6.121851 5.547923 4.339592 23 C 6.466173 7.656122 8.278071 7.863863 6.712822 24 C 6.580597 7.660152 8.053173 7.467291 6.362922 25 C 7.896464 8.888734 9.167017 8.518019 7.492179 26 C 9.024525 10.060807 10.432614 9.847095 8.802486 27 C 10.258803 11.233673 11.518881 10.888025 9.900345 28 C 10.498559 11.367530 11.486534 10.765672 9.868123 29 C 9.552417 10.349996 10.354863 9.568683 8.723717 30 C 8.218461 9.070197 9.139214 8.373956 7.462665 31 C 11.863173 12.686024 12.746625 12.004264 11.158441 32 H 5.156519 5.436220 5.649711 5.514875 5.172208 33 H 4.447347 5.599048 6.472505 6.357848 5.322519 34 H 1.081024 2.126193 3.397404 3.912262 3.391987 35 H 3.397300 2.131229 1.087882 2.180999 3.362202 36 H 3.960106 4.866253 4.882123 3.957400 2.747118 37 H 7.326677 8.524078 9.223446 8.879151 7.740403 38 H 9.068049 10.176781 10.682084 10.181422 9.087080 39 H 11.139619 12.143248 12.488605 11.896758 10.891964 40 H 9.966298 10.662784 10.530279 9.682625 8.935877 41 H 7.554089 8.329410 8.283932 7.451107 6.591535 42 H 4.118386 5.074028 5.161116 4.246344 2.992070 43 H 4.492946 5.727505 6.194730 5.544576 4.221638 21 22 23 24 25 21 C 0.000000 22 C 1.375257 0.000000 23 C 3.786548 2.426956 0.000000 24 C 3.527378 2.231963 1.417965 0.000000 25 C 4.815945 3.621485 2.565544 1.473720 0.000000 26 C 6.022554 4.736019 3.021931 2.508277 1.403086 27 C 7.230264 6.000657 4.407961 3.780182 2.424359 28 C 7.440698 6.357090 5.225804 4.270851 2.797256 29 C 6.508482 5.582878 4.983318 3.763686 2.423487 30 C 5.139665 4.198557 3.811259 2.485547 1.403597 31 C 8.823541 7.772541 6.629497 5.700841 4.227264 32 H 6.650956 7.846661 9.876369 10.042392 11.388638 33 H 4.695777 5.307528 6.626317 7.240420 8.680477 34 H 3.885361 4.609204 6.263498 6.607669 7.983647 35 H 6.054465 7.127292 9.235886 8.981514 10.039118 36 H 1.083537 2.079153 4.449796 3.858186 4.929074 37 H 4.832008 3.488605 1.079704 2.246944 2.945465 38 H 6.192790 4.840846 2.712696 2.745873 2.168011 39 H 8.155559 6.880917 5.054982 4.652321 3.405050 40 H 6.998298 6.228734 5.927684 4.629911 3.404912 41 H 4.533259 3.828839 4.095446 2.683241 2.152897 42 H 2.693729 3.864899 6.055611 5.864864 7.062400 43 H 2.751621 3.440358 5.147210 5.327845 6.643075 26 27 28 29 30 26 C 0.000000 27 C 1.387574 0.000000 28 C 2.412247 1.401803 0.000000 29 C 2.793995 2.431037 1.403674 0.000000 30 C 2.420531 2.794389 2.412622 1.385950 0.000000 31 C 3.719195 2.451545 1.430007 2.453552 3.719431 32 H 12.496798 13.752969 14.001555 13.028424 11.699633 33 H 9.496696 10.849497 11.435879 10.775730 9.414138 34 H 8.996415 10.282971 10.660481 9.827767 8.476876 35 H 11.306069 12.350350 12.263980 11.110647 9.945303 36 H 6.246694 7.330083 7.337139 6.257932 4.952985 37 H 2.882634 4.213622 5.263410 5.305760 4.321376 38 H 1.081940 2.127340 3.384030 3.875774 3.409733 39 H 2.146100 1.082102 2.158185 3.411816 3.876484 40 H 3.876290 3.411233 2.159287 1.082305 2.145422 41 H 3.399860 3.876006 3.394184 2.141050 1.081631 42 H 8.234258 9.392358 9.534979 8.548747 7.262913 43 H 7.612557 8.869790 9.264282 8.492411 7.172436 31 32 33 34 35 31 C 0.000000 32 H 15.362381 0.000000 33 H 12.851449 4.169807 0.000000 34 H 12.050101 5.399474 4.037370 0.000000 35 H 13.483996 6.276868 7.443989 4.253989 0.000000 36 H 8.659005 6.837726 5.468304 4.518212 5.874856 37 H 6.593644 10.712327 7.231818 7.015623 10.166614 38 H 4.576934 12.473478 9.202200 8.913837 11.584549 39 H 2.675236 14.615951 11.542175 11.095782 13.324545 40 H 2.676586 13.391130 11.421452 10.340420 11.226905 41 H 4.591871 10.988519 9.025549 7.927531 9.070793 42 H 10.859979 4.608563 3.831070 4.597537 6.194889 43 H 10.638928 5.143459 2.747937 4.563439 7.272841 36 37 38 39 40 36 H 0.000000 37 H 5.526633 0.000000 38 H 6.588152 2.214340 0.000000 39 H 8.321734 4.650232 2.446695 0.000000 40 H 6.593521 6.328550 4.958037 4.305709 0.000000 41 H 4.169647 4.813747 4.305909 4.958105 2.469650 42 H 2.673051 7.026541 8.381433 10.303764 8.911111 43 H 3.300406 5.973605 7.544510 9.666485 9.049029 41 42 43 41 H 0.000000 42 H 6.569689 0.000000 43 H 6.710543 1.775814 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): 0.3068935 0.0579598 0.0547671 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 2788.3415370806 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.45D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= -0.019515 0.003849 0.000449 Rot= 1.000000 0.000010 0.000154 0.000741 Ang= 0.09 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= 38063532. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3038. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2053 753. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1783 1318. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02551 SCF Done: E(RB3LYP) = -1755.13407210 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0034 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 0.001490616 -0.000868495 -0.000173152 2 9 0.000478951 0.000357239 0.000438693 3 9 0.000008441 0.000016413 0.000745521 4 8 -0.000157497 -0.000563723 0.000073279 5 1 0.000007016 0.000072765 -0.000420476 6 7 0.000127082 0.000346484 0.000769661 7 7 0.000662209 -0.000343638 -0.000064176 8 7 -0.000414197 -0.000105170 0.000896908 9 7 0.000373301 -0.000039817 0.000408103 10 7 0.000012012 -0.000235850 -0.000130066 11 6 -0.000536695 0.000223775 -0.000742973 12 6 0.000187120 -0.000353616 -0.000458484 13 6 0.000045697 0.000101165 -0.000682147 14 6 0.000614820 0.001112750 -0.000700486 15 6 -0.000185833 -0.000857527 0.000019920 16 6 -0.000028681 0.000142151 0.000428430 17 6 -0.000329982 -0.000506205 -0.000101197 18 6 0.000084385 0.001013703 -0.000052416 19 6 0.000051409 -0.001823856 0.000188236 20 6 -0.000333640 0.000853647 -0.000729329 21 6 -0.000634829 0.000289699 0.000651417 22 6 -0.001061366 0.000800694 -0.000059881 23 6 -0.001354535 0.000179219 0.000164572 24 6 0.000833312 0.000065558 -0.000578963 25 6 0.000160879 -0.000328930 -0.000027669 26 6 -0.000126172 0.000200576 0.000167507 27 6 0.000098198 -0.000121447 -0.000397523 28 6 -0.000079032 0.000014637 0.000241229 29 6 0.000054747 -0.000194061 -0.000231496 30 6 -0.000143593 0.000373670 0.000314322 31 6 0.000033393 0.000386144 0.000011799 32 1 0.000046540 0.000049107 -0.000033133 33 1 -0.000028167 -0.000088398 0.000069897 34 1 0.000041584 -0.000160889 -0.000129017 35 1 0.000095516 0.000101655 0.000095626 36 1 0.000084600 0.000132020 -0.000063259 37 1 -0.000041892 0.000068189 0.000047746 38 1 0.000022392 -0.000110064 -0.000006688 39 1 0.000001015 -0.000054998 0.000032501 40 1 -0.000003254 0.000074844 0.000017312 41 1 0.000034531 -0.000038366 -0.000007947 42 1 -0.000030289 -0.000068704 0.000055369 43 1 -0.000160113 -0.000112348 -0.000047571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823856 RMS 0.000440679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104053 RMS 0.000269519 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 3 2 4 5 DE= -2.77D-04 DEPred=-3.19D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.2426D-01 4.0716D-01 Trust test= 8.67D-01 RLast= 1.36D-01 DXMaxT set to 4.07D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00708 0.01008 0.01055 0.01088 Eigenvalues --- 0.01335 0.01376 0.01510 0.01609 0.01661 Eigenvalues --- 0.01691 0.01745 0.01758 0.01773 0.01970 Eigenvalues --- 0.02049 0.02055 0.02098 0.02114 0.02115 Eigenvalues --- 0.02121 0.02152 0.02156 0.02157 0.02188 Eigenvalues --- 0.02192 0.02192 0.02213 0.02259 0.02281 Eigenvalues --- 0.02297 0.02384 0.02440 0.02479 0.02493 Eigenvalues --- 0.02822 0.03411 0.04800 0.05443 0.06735 Eigenvalues --- 0.06859 0.07476 0.09443 0.12053 0.12847 Eigenvalues --- 0.15939 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16019 0.16043 Eigenvalues --- 0.16183 0.17339 0.19541 0.21985 0.22006 Eigenvalues --- 0.22209 0.22930 0.23220 0.23559 0.23674 Eigenvalues --- 0.23755 0.23920 0.24491 0.24888 0.24983 Eigenvalues --- 0.24987 0.24995 0.25000 0.25000 0.25022 Eigenvalues --- 0.25450 0.26462 0.26966 0.27718 0.31977 Eigenvalues --- 0.33479 0.34596 0.34887 0.35097 0.35168 Eigenvalues --- 0.35245 0.35501 0.35536 0.35552 0.35694 Eigenvalues --- 0.35718 0.36013 0.36032 0.36124 0.36435 Eigenvalues --- 0.38667 0.40839 0.41004 0.41430 0.42039 Eigenvalues --- 0.42194 0.43261 0.44007 0.45138 0.45237 Eigenvalues --- 0.45559 0.46001 0.46426 0.46647 0.47551 Eigenvalues --- 0.47994 0.48638 0.49725 0.50532 0.52113 Eigenvalues --- 0.52741 0.53464 0.53968 0.54234 0.54892 Eigenvalues --- 0.58953 0.62466 1.30698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.46500616D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72430 0.27570 Iteration 1 RMS(Cart)= 0.00989469 RMS(Int)= 0.00004240 Iteration 2 RMS(Cart)= 0.00009161 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37206 0.00068 -0.00101 0.00384 0.00283 3.37490 R2 3.17063 0.00036 -0.00167 0.00362 0.00195 3.17258 R3 2.59170 -0.00074 0.00095 -0.00256 -0.00161 2.59009 R4 2.64322 0.00045 0.00012 0.00106 0.00118 2.64441 R5 1.82489 0.00003 0.00001 0.00008 0.00009 1.82498 R6 2.67783 0.00053 -0.00052 0.00180 0.00128 2.67911 R7 2.57668 -0.00000 0.00014 -0.00031 -0.00017 2.57651 R8 2.50073 -0.00023 0.00007 -0.00023 -0.00016 2.50057 R9 2.57423 0.00028 -0.00052 0.00154 0.00101 2.57524 R10 2.49567 -0.00006 0.00003 -0.00011 -0.00008 2.49559 R11 2.54998 0.00023 -0.00028 0.00074 0.00046 2.55043 R12 2.74238 -0.00033 0.00044 -0.00143 -0.00100 2.74138 R13 2.54937 -0.00023 0.00012 -0.00037 -0.00025 2.54912 R14 2.51671 -0.00055 -0.00004 -0.00096 -0.00100 2.51571 R15 2.18486 -0.00020 0.00014 -0.00038 -0.00024 2.18462 R16 2.03987 0.00006 -0.00027 0.00068 0.00041 2.04027 R17 2.03696 0.00012 -0.00017 0.00056 0.00038 2.03734 R18 2.95380 -0.00009 0.00042 -0.00106 -0.00065 2.95315 R19 2.05154 -0.00007 -0.00023 0.00043 0.00020 2.05174 R20 2.06019 -0.00004 -0.00028 0.00045 0.00017 2.06036 R21 2.96129 -0.00098 0.00169 -0.00593 -0.00425 2.95704 R22 2.81008 0.00062 -0.00009 0.00179 0.00170 2.81178 R23 2.64770 -0.00031 -0.00042 0.00034 -0.00009 2.64761 R24 2.64044 -0.00022 0.00107 -0.00211 -0.00105 2.63940 R25 2.61660 0.00006 -0.00039 0.00090 0.00051 2.61711 R26 2.04284 0.00016 -0.00016 0.00066 0.00051 2.04335 R27 2.62784 0.00034 0.00009 0.00026 0.00035 2.62819 R28 2.63893 -0.00079 0.00100 -0.00265 -0.00166 2.63727 R29 2.05580 -0.00007 -0.00009 0.00007 -0.00002 2.05577 R30 2.58968 -0.00110 0.00060 -0.00252 -0.00192 2.58776 R31 2.59886 -0.00035 -0.00008 -0.00061 -0.00069 2.59817 R32 2.04759 0.00013 -0.00018 0.00033 0.00015 2.04774 R33 2.67957 -0.00014 0.00049 -0.00080 -0.00030 2.67926 R34 2.04035 -0.00002 -0.00010 0.00016 0.00006 2.04040 R35 2.78493 -0.00003 0.00008 -0.00026 -0.00019 2.78474 R36 2.65145 -0.00010 0.00016 -0.00047 -0.00031 2.65113 R37 2.65241 0.00027 0.00005 0.00035 0.00040 2.65281 R38 2.62213 -0.00024 0.00000 -0.00037 -0.00037 2.62177 R39 2.04457 0.00011 -0.00035 0.00088 0.00053 2.04510 R40 2.64902 0.00017 0.00005 0.00016 0.00021 2.64923 R41 2.04488 0.00006 -0.00025 0.00059 0.00034 2.04522 R42 2.65256 -0.00002 0.00013 -0.00027 -0.00014 2.65242 R43 2.70232 -0.00007 -0.00018 0.00023 0.00006 2.70238 R44 2.61907 -0.00024 -0.00012 -0.00015 -0.00027 2.61880 R45 2.04526 0.00008 -0.00023 0.00060 0.00037 2.04563 R46 2.04399 -0.00001 -0.00017 0.00030 0.00012 2.04411 A1 1.55257 -0.00044 0.00034 -0.00159 -0.00126 1.55131 A2 1.92622 -0.00011 0.00025 -0.00099 -0.00074 1.92548 A3 1.79443 0.00049 -0.00145 0.00452 0.00307 1.79751 A4 1.79174 0.00035 -0.00155 0.00455 0.00300 1.79473 A5 1.90959 -0.00025 0.00093 -0.00251 -0.00158 1.90801 A6 2.11800 0.00014 0.00003 0.00030 0.00033 2.11833 A7 2.25557 0.00011 -0.00096 0.00221 0.00125 2.25682 A8 1.96739 -0.00019 -0.00005 -0.00057 -0.00063 1.96676 A9 2.00394 -0.00045 0.00176 -0.00536 -0.00360 2.00033 A10 2.15374 0.00025 -0.00088 0.00276 0.00188 2.15562 A11 2.12550 0.00020 -0.00090 0.00260 0.00169 2.12719 A12 1.92507 -0.00014 0.00031 -0.00119 -0.00088 1.92419 A13 2.21298 0.00009 -0.00007 0.00055 0.00048 2.21346 A14 2.14513 0.00005 -0.00024 0.00065 0.00041 2.14553 A15 1.96494 0.00013 -0.00040 0.00105 0.00065 1.96559 A16 1.87721 0.00012 0.00110 -0.00036 0.00075 1.87796 A17 1.90047 -0.00013 -0.00159 0.00168 0.00009 1.90056 A18 1.92778 -0.00000 0.00135 -0.00196 -0.00061 1.92717 A19 1.88352 -0.00018 -0.00034 -0.00105 -0.00139 1.88213 A20 1.90944 0.00007 -0.00018 0.00071 0.00053 1.90997 A21 1.82856 -0.00043 -0.00128 0.00155 0.00027 1.82883 A22 1.96197 -0.00009 -0.00096 -0.00043 -0.00139 1.96057 A23 1.94849 0.00049 0.00032 0.00052 0.00083 1.94932 A24 1.94985 0.00058 0.00140 -0.00122 0.00019 1.95004 A25 1.90966 0.00015 -0.00023 0.00167 0.00144 1.91110 A26 1.86627 -0.00064 0.00075 -0.00195 -0.00120 1.86507 A27 2.09319 0.00069 -0.00252 0.00531 0.00279 2.09598 A28 2.14792 -0.00092 0.00318 -0.00689 -0.00371 2.14421 A29 2.04160 0.00024 -0.00059 0.00148 0.00090 2.04249 A30 2.06732 -0.00030 -0.00007 -0.00052 -0.00059 2.06673 A31 2.14451 0.00021 -0.00062 0.00135 0.00073 2.14524 A32 2.07064 0.00009 0.00077 -0.00108 -0.00031 2.07033 A33 2.05468 -0.00004 -0.00039 0.00042 0.00002 2.05471 A34 2.08370 0.00001 0.00040 -0.00096 -0.00056 2.08314 A35 2.14432 0.00003 -0.00000 0.00060 0.00060 2.14492 A36 2.08719 -0.00042 0.00165 -0.00409 -0.00243 2.08476 A37 2.06116 0.00036 -0.00115 0.00336 0.00220 2.06336 A38 2.13439 0.00006 -0.00049 0.00070 0.00021 2.13460 A39 2.03323 0.00068 -0.00292 0.00656 0.00363 2.03687 A40 2.02915 -0.00025 0.00062 -0.00143 -0.00081 2.02834 A41 2.06254 0.00049 -0.00274 0.00584 0.00309 2.06562 A42 2.19082 -0.00022 0.00201 -0.00405 -0.00205 2.18877 A43 2.23949 0.00016 0.00073 -0.00152 -0.00079 2.23870 A44 2.03731 -0.00018 -0.00011 0.00006 -0.00005 2.03726 A45 2.00638 0.00002 -0.00064 0.00146 0.00083 2.00720 A46 1.95880 0.00025 -0.00002 0.00086 0.00083 1.95963 A47 2.19652 -0.00011 0.00043 -0.00148 -0.00104 2.19548 A48 2.12695 -0.00016 -0.00061 0.00048 -0.00012 2.12682 A49 1.95854 0.00004 0.00023 -0.00016 0.00006 1.95860 A50 2.09575 0.00007 -0.00040 0.00116 0.00076 2.09651 A51 2.22874 -0.00010 0.00020 -0.00088 -0.00067 2.22807 A52 1.98715 0.00035 -0.00048 0.00178 0.00129 1.98844 A53 2.11367 -0.00017 0.00053 -0.00138 -0.00085 2.11281 A54 2.18235 -0.00018 -0.00008 -0.00041 -0.00048 2.18187 A55 2.11778 0.00002 -0.00052 0.00103 0.00051 2.11829 A56 2.08535 0.00001 0.00012 -0.00021 -0.00009 2.08525 A57 2.08005 -0.00004 0.00040 -0.00081 -0.00041 2.07964 A58 2.10529 -0.00001 -0.00021 0.00032 0.00011 2.10540 A59 2.11082 0.00001 0.00024 -0.00035 -0.00011 2.11070 A60 2.06705 -0.00000 -0.00002 0.00003 0.00000 2.06705 A61 2.08948 0.00008 -0.00034 0.00087 0.00053 2.09001 A62 2.09745 -0.00006 -0.00011 -0.00002 -0.00012 2.09733 A63 2.09625 -0.00002 0.00045 -0.00085 -0.00041 2.09585 A64 2.09643 -0.00007 0.00065 -0.00139 -0.00074 2.09568 A65 2.09310 0.00010 -0.00025 0.00069 0.00045 2.09355 A66 2.09366 -0.00003 -0.00040 0.00070 0.00030 2.09395 A67 2.08970 0.00001 -0.00042 0.00080 0.00038 2.09009 A68 2.09501 -0.00001 0.00048 -0.00091 -0.00044 2.09458 A69 2.09847 -0.00000 -0.00006 0.00011 0.00005 2.09852 A70 2.10542 0.00002 -0.00008 0.00021 0.00013 2.10555 A71 2.08559 -0.00005 0.00051 -0.00116 -0.00066 2.08493 A72 2.09217 0.00003 -0.00043 0.00096 0.00053 2.09270 A73 3.14642 -0.00037 -0.00111 -0.00928 -0.01039 3.13603 A74 3.14301 -0.00008 -0.00064 -0.00198 -0.00262 3.14039 D1 -0.02278 0.00072 0.00953 0.01124 0.02076 -0.00202 D2 3.07321 0.00033 0.00536 0.00779 0.01314 3.08635 D3 0.01782 -0.00072 -0.00984 -0.01076 -0.02058 -0.00276 D4 -3.14084 -0.00019 -0.00239 -0.00379 -0.00614 3.13620 D5 -2.84889 0.00017 -0.00109 0.01586 0.01477 -2.83413 D6 -0.72811 0.00055 -0.00074 0.01514 0.01439 -0.71372 D7 1.36917 -0.00000 -0.00022 0.01269 0.01246 1.38163 D8 -0.00170 0.00027 0.00238 0.00257 0.00494 0.00324 D9 3.13725 -0.00006 -0.00024 -0.00147 -0.00171 3.13555 D10 -0.00087 -0.00011 -0.00075 -0.00096 -0.00172 -0.00259 D11 -3.13908 -0.00011 0.00017 -0.00306 -0.00289 3.14121 D12 -0.00377 0.00022 0.00226 0.00221 0.00448 0.00071 D13 -3.13829 0.00017 0.00098 0.00300 0.00400 -3.13429 D14 0.00342 -0.00030 -0.00291 -0.00300 -0.00590 -0.00248 D15 -3.13558 0.00001 -0.00034 0.00097 0.00063 -3.13495 D16 0.00303 -0.00007 -0.00097 -0.00080 -0.00176 0.00127 D17 3.14139 -0.00007 -0.00184 0.00120 -0.00064 3.14075 D18 3.13682 -0.00002 0.00045 -0.00169 -0.00123 3.13559 D19 -0.00800 -0.00002 -0.00043 0.00032 -0.00011 -0.00812 D20 1.76650 0.00016 0.00374 -0.00526 -0.00152 1.76498 D21 -0.36118 0.00000 0.00154 -0.00322 -0.00168 -0.36286 D22 -2.42867 -0.00007 0.00200 -0.00479 -0.00278 -2.43146 D23 -1.36647 0.00011 0.00218 -0.00427 -0.00209 -1.36857 D24 2.78903 -0.00005 -0.00002 -0.00223 -0.00225 2.78678 D25 0.72154 -0.00013 0.00044 -0.00380 -0.00336 0.71818 D26 0.02157 -0.00051 -0.00647 -0.00854 -0.01502 0.00655 D27 -3.07650 -0.00014 -0.00253 -0.00519 -0.00772 -3.08422 D28 -0.00810 -0.00003 -0.00105 0.00035 -0.00070 -0.00880 D29 3.13975 0.00013 0.00185 0.00268 0.00453 -3.13890 D30 1.15335 -0.00038 -0.01064 0.00071 -0.00992 1.14342 D31 -0.97538 -0.00032 -0.00944 0.00093 -0.00851 -0.98389 D32 -3.03856 0.00003 -0.01109 0.00303 -0.00806 -3.04662 D33 -3.03106 -0.00014 -0.00855 -0.00041 -0.00896 -3.04001 D34 1.12340 -0.00008 -0.00735 -0.00019 -0.00755 1.11586 D35 -0.93978 0.00027 -0.00901 0.00191 -0.00710 -0.94688 D36 -0.94447 -0.00017 -0.00819 -0.00132 -0.00951 -0.95398 D37 -3.07319 -0.00011 -0.00699 -0.00111 -0.00810 -3.08129 D38 1.14681 0.00024 -0.00864 0.00099 -0.00765 1.13916 D39 -0.01250 -0.00006 0.00092 -0.00078 0.00013 -0.01237 D40 -3.11983 -0.00020 -0.00206 0.00303 0.00098 -3.11885 D41 2.03752 -0.00028 -0.00041 0.00008 -0.00032 2.03720 D42 -1.06981 -0.00042 -0.00338 0.00390 0.00053 -1.06928 D43 -2.15673 -0.00017 0.00061 0.00018 0.00079 -2.15594 D44 1.01913 -0.00031 -0.00236 0.00400 0.00163 1.02076 D45 0.10937 0.00017 0.00118 0.00738 0.00856 0.11792 D46 -3.03712 0.00010 -0.00088 0.00769 0.00682 -3.03030 D47 -1.90662 0.00032 0.00270 0.00417 0.00686 -1.89975 D48 1.23008 0.00025 0.00064 0.00448 0.00512 1.23521 D49 2.26195 -0.00008 0.00069 0.00585 0.00654 2.26849 D50 -0.88453 -0.00015 -0.00137 0.00616 0.00479 -0.87974 D51 -3.12483 0.00000 -0.00113 0.00191 0.00076 -3.12407 D52 -0.02432 -0.00011 0.00136 -0.00525 -0.00390 -0.02822 D53 -0.01546 0.00011 0.00171 -0.00185 -0.00013 -0.01559 D54 3.08505 -0.00001 0.00421 -0.00901 -0.00479 3.08026 D55 0.05516 -0.00035 0.00381 -0.01228 -0.00848 0.04668 D56 -3.12688 0.00005 0.00073 -0.00147 -0.00075 -3.12763 D57 -3.05311 -0.00049 0.00095 -0.00865 -0.00769 -3.06080 D58 0.04804 -0.00009 -0.00213 0.00216 0.00003 0.04807 D59 3.13785 -0.00009 -0.00079 -0.00064 -0.00143 3.13641 D60 -0.03712 -0.00002 -0.00043 0.00134 0.00091 -0.03621 D61 0.03557 0.00001 -0.00315 0.00615 0.00300 0.03857 D62 -3.13940 0.00008 -0.00279 0.00813 0.00534 -3.13406 D63 -3.11470 -0.00002 -0.00016 0.00081 0.00064 -3.11406 D64 0.05846 0.00005 -0.00047 0.00181 0.00135 0.05981 D65 0.06080 -0.00009 -0.00052 -0.00123 -0.00175 0.05906 D66 -3.04922 -0.00002 -0.00082 -0.00022 -0.00104 -3.05026 D67 -0.02878 0.00010 0.00021 0.00138 0.00159 -0.02719 D68 3.07987 0.00003 0.00051 0.00037 0.00089 3.08076 D69 3.07501 0.00039 -0.00189 0.00893 0.00703 3.08205 D70 -0.02543 -0.00000 0.00116 -0.00191 -0.00076 -0.02619 D71 0.05687 0.00029 0.00291 0.00215 0.00506 0.06193 D72 -3.13443 -0.00012 -0.00162 -0.00161 -0.00323 -3.13765 D73 -3.07990 0.00036 0.00493 0.00185 0.00677 -3.07312 D74 0.01199 -0.00005 0.00040 -0.00191 -0.00151 0.01048 D75 -0.00988 0.00060 0.00857 0.00852 0.01711 0.00723 D76 3.12517 0.00042 0.00555 0.00608 0.01163 3.13681 D77 -3.13280 0.00002 0.00042 0.00087 0.00131 -3.13149 D78 0.00225 -0.00015 -0.00260 -0.00157 -0.00417 -0.00192 D79 -3.01506 -0.00014 -0.00130 -0.00497 -0.00627 -3.02133 D80 0.12373 -0.00011 -0.00119 -0.00402 -0.00521 0.11852 D81 0.13351 0.00004 0.00194 -0.00237 -0.00043 0.13308 D82 -3.01087 0.00007 0.00205 -0.00143 0.00063 -3.01025 D83 3.13960 0.00002 -0.00037 0.00154 0.00116 3.14076 D84 0.00607 0.00002 -0.00053 0.00183 0.00130 0.00737 D85 0.00079 -0.00001 -0.00048 0.00059 0.00011 0.00091 D86 -3.13273 -0.00001 -0.00064 0.00088 0.00024 -3.13249 D87 -3.14117 -0.00002 0.00030 -0.00138 -0.00108 3.14093 D88 0.00379 -0.00003 0.00039 -0.00189 -0.00150 0.00229 D89 -0.00232 0.00001 0.00040 -0.00045 -0.00004 -0.00236 D90 -3.14054 -0.00000 0.00050 -0.00096 -0.00046 -3.14100 D91 0.00070 0.00000 0.00021 -0.00027 -0.00006 0.00064 D92 -3.13882 0.00000 0.00007 -0.00009 -0.00002 -3.13884 D93 3.13443 0.00000 0.00037 -0.00056 -0.00019 3.13424 D94 -0.00509 0.00000 0.00023 -0.00037 -0.00015 -0.00524 D95 -0.00072 0.00000 0.00014 -0.00019 -0.00005 -0.00077 D96 3.14141 -0.00000 0.00008 -0.00025 -0.00017 3.14124 D97 3.13880 0.00000 0.00028 -0.00038 -0.00010 3.13871 D98 -0.00225 0.00000 0.00022 -0.00044 -0.00021 -0.00247 D99 -0.00078 -0.00000 -0.00022 0.00033 0.00012 -0.00066 D100 3.14030 0.00000 -0.00020 0.00043 0.00023 3.14053 D101 3.14028 0.00000 -0.00016 0.00039 0.00023 3.14051 D102 -0.00183 0.00001 -0.00015 0.00049 0.00035 -0.00148 D103 0.00231 -0.00000 -0.00006 -0.00001 -0.00007 0.00224 D104 3.14052 0.00001 -0.00015 0.00050 0.00035 3.14087 D105 -3.13877 -0.00001 -0.00007 -0.00011 -0.00018 -3.13895 D106 -0.00056 0.00000 -0.00016 0.00040 0.00024 -0.00032 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.059105 0.001800 NO RMS Displacement 0.009910 0.001200 NO Predicted change in Energy=-7.356242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.124689 5.345935 7.716944 2 9 0 -0.419219 7.477824 1.414912 3 9 0 2.938696 10.167329 4.780171 4 8 0 2.645269 5.921754 5.013465 5 1 0 1.708800 5.724282 4.884306 6 7 0 5.318596 6.033238 1.701656 7 7 0 4.970986 8.101779 2.540080 8 7 0 4.766384 7.157788 3.501397 9 7 0 1.851767 7.734336 8.744955 10 7 0 -0.011954 9.113780 16.001063 11 6 0 5.296778 7.378995 1.483928 12 6 0 4.978904 5.932665 2.976595 13 6 0 4.373253 7.524801 4.848694 14 6 0 2.845046 7.322337 5.105105 15 6 0 1.974661 8.115769 4.074817 16 6 0 1.133390 7.428911 3.189689 17 6 0 0.394360 8.164432 2.278186 18 6 0 0.419448 9.554208 2.231658 19 6 0 1.271637 10.254065 3.087008 20 6 0 2.019620 9.506794 3.957249 21 6 0 2.495077 7.840512 6.455270 22 6 0 2.151400 7.126296 7.578707 23 6 0 1.715250 5.510670 9.336755 24 6 0 1.613883 6.869464 9.728645 25 6 0 1.265127 7.335169 11.082546 26 6 0 1.153020 6.439598 12.156589 27 6 0 0.824755 6.894954 13.425334 28 6 0 0.601918 8.262690 13.637464 29 6 0 0.711705 9.167117 12.569730 30 6 0 1.041752 8.702896 11.306387 31 6 0 0.262894 8.736728 14.943357 32 1 0 5.532971 7.832864 0.533195 33 1 0 4.877996 5.024451 3.548693 34 1 0 1.067246 6.350060 3.159730 35 1 0 -0.255675 10.058164 1.543402 36 1 0 2.515199 8.916180 6.584724 37 1 0 1.559814 4.634410 9.948176 38 1 0 1.327273 5.380484 12.018324 39 1 0 0.742763 6.197780 14.249082 40 1 0 0.538455 10.222885 12.734477 41 1 0 1.126351 9.397679 10.481653 42 1 0 4.648136 8.564324 4.999195 43 1 0 4.916576 6.899602 5.557689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.122642 0.000000 3 F 5.703778 5.462051 0.000000 4 O 2.812715 4.976146 4.262093 0.000000 5 H 2.887896 4.431713 4.611308 0.965739 0.000000 6 N 6.845226 5.923814 5.677313 4.257603 4.822380 7 N 6.518896 5.541627 3.662610 4.034737 4.667949 8 N 5.294544 5.598779 3.746071 2.883272 3.649136 9 N 2.614527 7.678067 4.777068 4.223638 4.354924 10 N 9.348183 14.683256 11.650095 11.746368 11.748700 11 C 7.283266 5.717268 4.919408 4.648836 5.212891 12 C 5.564324 5.828045 5.034651 3.097549 3.791618 13 C 4.246217 5.895834 3.007592 2.362803 3.215968 14 C 3.353622 4.929212 2.865019 1.417725 1.973218 15 C 4.578162 3.634932 2.373982 2.478806 2.538733 16 C 5.081092 2.358564 3.645229 2.807750 2.471555 17 C 6.365379 1.370614 4.092087 4.192607 3.804465 18 C 7.120798 2.383654 3.635581 5.087972 4.833974 19 C 6.801010 3.655464 2.377690 4.936296 4.892885 20 C 5.608840 4.065482 1.399359 3.789399 3.906846 21 C 2.819915 5.833514 2.901178 2.404786 2.750380 22 C 1.785919 6.687602 4.207080 2.876681 3.069419 23 C 1.678858 8.436898 6.629008 4.441257 4.457574 24 C 2.574685 8.580313 6.092490 4.918824 4.978761 25 C 4.002896 9.814302 7.109282 6.382498 6.419500 26 C 4.674472 10.905663 8.455540 7.315681 7.328483 27 C 6.055989 12.088733 9.482406 8.661463 8.666093 28 C 6.773393 12.290221 9.356272 9.166713 9.180766 29 C 6.336205 11.338549 8.163158 8.447970 8.480156 30 C 5.032499 10.073556 6.952299 7.064481 7.110571 31 C 8.196634 13.604005 10.606454 10.592570 10.599527 32 H 8.331113 6.027608 5.496981 5.662507 6.164623 33 H 5.005833 6.215509 5.632639 2.817052 3.509620 34 H 4.784835 2.554569 4.549692 2.471828 1.943541 35 H 8.123044 2.588708 4.548912 6.129168 5.814064 36 H 3.765775 6.116096 2.236322 3.384134 3.705389 37 H 2.409097 9.209678 7.695634 5.214100 5.181968 38 H 4.374807 10.949037 8.826179 7.148296 7.152479 39 H 6.730839 12.950083 10.499510 9.433575 9.426370 40 H 7.174707 11.686961 8.308744 9.085837 9.123175 41 H 5.005689 9.395767 6.031903 6.655092 6.720371 42 H 4.910394 6.301243 2.353675 3.315850 4.088855 43 H 3.856280 6.779945 3.898023 2.532035 3.482046 6 7 8 9 10 6 N 0.000000 7 N 2.258904 0.000000 8 N 2.192856 1.362759 0.000000 9 N 8.032477 6.954496 6.026798 0.000000 10 N 15.568479 14.389298 13.524054 7.617573 0.000000 11 C 1.363431 1.320611 2.097721 8.044680 15.554398 12 C 1.323244 2.212614 1.349632 6.804335 14.306114 13 C 3.608640 2.453546 1.450675 4.645713 12.088434 14 C 4.400420 3.421477 2.508086 3.795372 11.405858 15 C 4.598993 3.366538 3.006702 4.687299 12.131694 16 C 4.655974 3.949922 3.656407 5.609842 12.972351 17 C 5.396525 4.584542 4.650180 6.642900 13.761675 18 C 6.056383 4.787606 5.123565 6.912779 13.783200 19 C 6.009364 4.314701 4.687420 6.220767 13.027688 20 C 5.294953 3.562723 3.642848 5.108024 12.220278 21 C 5.816816 4.639730 3.788180 2.380709 9.951310 22 C 6.765030 5.855714 4.843922 1.348936 8.919993 23 C 8.458836 7.969219 6.787769 2.305115 7.770369 24 C 8.880130 8.028960 6.985699 1.331254 6.857370 25 C 10.301783 9.343169 8.352489 2.442911 5.383883 26 C 11.261562 10.479359 9.406622 3.715352 4.825805 27 C 12.584983 11.710526 10.681294 4.864696 3.501092 28 C 13.026167 11.927555 11.013783 5.077197 2.586077 29 C 12.213095 10.948530 10.134717 4.240461 3.507217 30 C 10.847549 9.625402 8.785107 2.855726 4.828985 31 C 14.429540 13.281964 12.397294 6.476843 1.156050 32 H 2.156365 2.101363 3.139046 8.999665 16.481561 33 H 2.150192 3.239737 2.136778 6.595656 13.989129 34 H 4.505589 4.323386 3.801681 5.807446 13.179630 35 H 6.877323 5.669109 6.121030 7.855180 14.490522 36 H 6.325720 4.801384 4.203175 2.550195 9.751563 37 H 9.170073 8.862202 7.629578 3.338041 7.692376 38 H 11.081082 10.512811 9.355444 4.065791 5.620786 39 H 13.356767 12.593800 11.516243 5.821195 3.484550 40 H 12.732872 11.316897 10.607543 4.882003 3.493372 41 H 10.294791 8.917912 8.184798 2.511784 5.642714 42 H 4.210662 2.522980 2.058087 4.747555 11.960746 43 H 3.972555 3.248716 2.077872 4.499833 11.758276 11 12 13 14 15 11 C 0.000000 12 C 2.102610 0.000000 13 C 3.492249 2.531099 0.000000 14 C 4.373456 3.318899 1.562740 0.000000 15 C 4.276915 3.872662 2.588701 1.564800 0.000000 16 C 4.499545 4.131844 3.641182 2.570981 1.401057 17 C 5.028067 5.146514 4.779983 3.834900 2.393241 18 C 5.392494 5.870191 5.157514 4.372811 2.808030 19 C 5.199773 5.694779 4.491374 3.891447 2.458113 20 C 4.624349 4.742725 3.203523 2.602067 1.396709 21 C 5.725099 4.680860 2.491647 1.487928 2.452174 22 C 6.863205 5.531633 3.542373 2.576486 3.645207 23 C 8.830904 7.161085 5.591457 4.739771 5.877229 24 C 9.044262 7.602047 5.644245 4.806035 5.800793 25 C 10.411032 9.025829 6.968308 6.182726 7.086680 26 C 11.487336 9.958246 8.059336 7.305177 8.294557 27 C 12.760504 11.285349 9.303080 8.572657 9.499728 28 C 13.058754 11.757599 9.592181 8.872262 9.661792 29 C 12.129109 10.986305 8.701640 7.979661 8.652395 30 C 10.786040 9.620851 7.361291 6.604068 7.315097 31 C 14.433975 13.164608 10.966587 10.269333 11.020022 32 H 1.079666 3.144511 4.479216 5.328034 5.028389 33 H 3.159511 1.078115 2.862956 3.440289 4.273454 34 H 4.664328 3.938124 3.893879 2.808982 2.185981 35 H 6.165323 6.817228 6.226545 5.457559 3.892989 36 H 6.009845 5.290538 2.898638 2.199637 2.689325 37 H 9.650965 7.872647 6.501885 5.686132 6.840197 38 H 11.433482 9.766891 8.079584 7.339416 8.426161 39 H 13.604538 12.045087 10.164091 9.449684 10.426500 40 H 12.542097 11.547287 9.174471 8.481795 9.027310 41 H 10.120603 9.119999 6.766112 6.014002 6.588662 42 H 3.766011 3.335557 1.085734 2.192004 2.864114 43 H 4.119454 2.756972 1.090297 2.162122 3.511814 16 17 18 19 20 16 C 0.000000 17 C 1.384917 0.000000 18 C 2.438119 1.390781 0.000000 19 C 2.830397 2.406320 1.395582 0.000000 20 C 2.385823 2.694933 2.353819 1.369384 0.000000 21 C 3.561970 4.686787 5.008382 4.320559 3.040175 22 C 4.515683 5.679827 6.122528 5.543670 4.335792 23 C 6.465650 7.655756 8.277180 7.858493 6.708258 24 C 6.580410 7.659864 8.052288 7.462171 6.358391 25 C 7.894513 8.886094 9.163925 8.511675 7.486993 26 C 9.021332 10.056514 10.428000 9.839793 8.797037 27 C 10.254209 11.227454 11.512354 10.879537 9.894142 28 C 10.494458 11.361599 11.480145 10.757612 9.862263 29 C 9.549050 10.345143 10.349444 9.561224 8.717847 30 C 8.216583 9.067386 9.135793 8.367626 7.457366 31 C 11.858198 12.678776 12.738919 11.995536 11.152293 32 H 5.155235 5.436935 5.656494 5.526585 5.183611 33 H 4.464570 5.619312 6.490912 6.369289 5.331851 34 H 1.081292 2.126463 3.398165 3.910028 3.392348 35 H 3.398931 2.132762 1.087869 2.180317 3.362683 36 H 3.955708 4.858946 4.873236 3.945934 2.738256 37 H 7.325859 8.523384 9.222228 8.873510 7.735809 38 H 9.065232 10.173052 10.678153 10.174639 9.082219 39 H 11.134561 12.136369 12.481531 11.888021 10.885851 40 H 9.963093 10.657956 10.524757 9.675339 8.930082 41 H 7.553069 8.327880 8.281705 7.445488 6.586174 42 H 4.113018 5.065414 5.149848 4.232308 2.980436 43 H 4.494450 5.727598 6.191411 5.535545 4.213218 21 22 23 24 25 21 C 0.000000 22 C 1.374892 0.000000 23 C 3.786720 2.427181 0.000000 24 C 3.526247 2.230946 1.417806 0.000000 25 C 4.814544 3.620221 2.564994 1.473622 0.000000 26 C 6.022351 4.735539 3.021667 2.508405 1.402920 27 C 7.229512 5.999713 4.407460 3.780064 2.424123 28 C 7.439502 6.356164 5.225822 4.271302 2.797811 29 C 6.505914 5.581039 4.982854 3.763629 2.423639 30 C 5.137042 4.196736 3.810952 2.485574 1.403808 31 C 8.822327 7.771616 6.629538 5.701322 4.227848 32 H 6.655812 7.846878 9.872702 10.042095 11.390830 33 H 4.696456 5.300291 6.613700 7.228437 8.668978 34 H 3.888539 4.615765 6.267385 6.612052 7.986276 35 H 6.050708 7.128447 9.235832 8.981161 10.036075 36 H 1.083616 2.079431 4.450964 3.858193 4.928760 37 H 4.832618 3.489105 1.079735 2.246460 2.944102 38 H 6.193793 4.841203 2.712616 2.746241 2.168026 39 H 8.155530 6.880429 5.054583 4.652350 3.404918 40 H 6.995178 6.226751 5.927422 4.630012 3.405265 41 H 4.528790 3.825834 4.094683 2.682644 2.152737 42 H 2.698096 3.867233 6.061439 5.869151 7.068432 43 H 2.748567 3.432506 5.143827 5.320297 6.636780 26 27 28 29 30 26 C 0.000000 27 C 1.387379 0.000000 28 C 2.412544 1.401912 0.000000 29 C 2.793709 2.430548 1.403601 0.000000 30 C 2.420278 2.793865 2.412707 1.385810 0.000000 31 C 3.719571 2.451982 1.430037 2.453725 3.719585 32 H 12.499138 13.756970 14.007923 13.034685 11.704259 33 H 9.485460 10.838615 11.426037 10.765630 9.403699 34 H 8.997713 10.282915 10.661031 9.829055 8.479653 35 H 11.301247 12.343158 12.256653 11.104491 9.941627 36 H 6.247773 7.330546 7.336814 6.255866 4.950822 37 H 2.881193 4.212006 5.262397 5.304457 4.320382 38 H 1.082221 2.127398 3.384504 3.875766 3.409809 39 H 2.145999 1.082282 2.158186 3.411473 3.876139 40 H 3.876198 3.410920 2.159115 1.082498 2.145487 41 H 3.399465 3.875545 3.394462 2.141298 1.081696 42 H 8.243700 9.402386 9.543718 8.554055 7.266766 43 H 7.610614 8.868081 9.260510 8.484768 7.163355 31 32 33 34 35 31 C 0.000000 32 H 15.370213 0.000000 33 H 12.842061 4.172458 0.000000 34 H 12.049773 5.388886 4.053436 0.000000 35 H 13.474936 6.283383 7.464184 4.255899 0.000000 36 H 8.658627 6.848469 5.472280 4.517977 5.864878 37 H 6.592636 10.707845 7.219130 7.019193 10.166284 38 H 4.577455 12.474384 9.190704 8.915289 11.580605 39 H 2.675547 14.620025 11.531486 11.095143 13.316672 40 H 2.676517 13.398831 11.412010 10.341865 11.220425 41 H 4.592299 10.992669 9.014760 7.931080 9.068549 42 H 10.869518 4.611195 3.832426 4.594493 6.182348 43 H 10.635908 5.147471 2.748407 4.568319 7.269332 36 37 38 39 40 36 H 0.000000 37 H 5.528030 0.000000 38 H 6.590624 2.212739 0.000000 39 H 8.323077 4.648601 2.446611 0.000000 40 H 6.590483 6.327535 4.958221 4.305489 0.000000 41 H 4.164949 4.812610 4.305761 4.957823 2.470183 42 H 2.680882 7.033801 8.392445 10.315662 8.914869 43 H 3.299697 5.972881 7.545238 9.667139 9.039825 41 42 43 41 H 0.000000 42 H 6.569231 0.000000 43 H 6.697135 1.776309 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): 0.3066680 0.0580254 0.0547599 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 2788.5757664036 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= 0.014774 -0.005033 0.002803 Rot= 1.000000 0.000034 -0.000006 -0.000426 Ang= 0.05 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= 38106288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2871 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3360 1783. Error on total polarization charges = 0.02552 SCF Done: E(RB3LYP) = -1755.13412217 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0034 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 -0.000581237 -0.000149931 -0.000136109 2 9 0.000115339 0.000015421 0.000174859 3 9 -0.000038839 0.000328337 0.000029828 4 8 0.000072270 -0.000371294 0.000432501 5 1 0.000130522 0.000046462 -0.000044125 6 7 -0.000078236 -0.000688254 -0.000041504 7 7 -0.000281091 0.000739434 0.000173943 8 7 0.000199285 0.000056818 -0.000398298 9 7 -0.000195169 -0.000174167 -0.000202029 10 7 0.000011022 0.000274853 0.000009746 11 6 -0.000035506 -0.000402257 0.001138585 12 6 0.000129241 0.000070812 -0.000686508 13 6 0.000221966 0.000128730 -0.000157370 14 6 0.000075838 0.000524193 -0.000733031 15 6 -0.000064778 -0.000687240 -0.000136767 16 6 0.000115868 0.000292209 0.000133527 17 6 -0.000144620 -0.000329033 -0.000171901 18 6 0.000199356 0.000451220 0.000092464 19 6 0.000337441 -0.000336991 0.000238009 20 6 -0.000894854 0.000493988 -0.000325079 21 6 0.000017895 -0.000032041 0.000440876 22 6 0.000394392 0.000330406 0.000107372 23 6 0.000495520 0.000084547 0.000067123 24 6 -0.000183862 -0.000086800 -0.000168014 25 6 -0.000015803 -0.000071152 0.000078732 26 6 -0.000028167 -0.000070349 0.000078163 27 6 0.000009811 -0.000162897 0.000091220 28 6 0.000011900 0.000319321 -0.000044326 29 6 0.000036487 0.000066033 -0.000144877 30 6 -0.000030221 0.000221626 0.000116987 31 6 -0.000007439 -0.000602241 -0.000037384 32 1 -0.000056372 -0.000046111 0.000149325 33 1 0.000043302 0.000033613 -0.000057843 34 1 -0.000065764 0.000014579 -0.000064545 35 1 0.000060883 -0.000043113 0.000090418 36 1 -0.000027694 -0.000043632 -0.000055188 37 1 0.000019669 0.000060164 -0.000005682 38 1 -0.000017179 0.000070356 0.000043521 39 1 0.000011284 0.000005955 -0.000059189 40 1 0.000020870 -0.000034898 -0.000037484 41 1 -0.000010522 -0.000027471 0.000064578 42 1 0.000050499 -0.000201349 0.000082619 43 1 -0.000023305 -0.000067857 -0.000127145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138585 RMS 0.000268479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895046 RMS 0.000188138 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 3 2 4 5 6 DE= -5.01D-05 DEPred=-7.36D-05 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 6.8476D-01 1.9380D-01 Trust test= 6.81D-01 RLast= 6.46D-02 DXMaxT set to 4.07D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00758 0.01012 0.01019 0.01087 Eigenvalues --- 0.01236 0.01442 0.01510 0.01605 0.01642 Eigenvalues --- 0.01690 0.01755 0.01770 0.01809 0.01971 Eigenvalues --- 0.02048 0.02055 0.02103 0.02115 0.02121 Eigenvalues --- 0.02127 0.02150 0.02156 0.02157 0.02185 Eigenvalues --- 0.02189 0.02192 0.02217 0.02252 0.02288 Eigenvalues --- 0.02297 0.02399 0.02440 0.02479 0.02494 Eigenvalues --- 0.02934 0.03966 0.04753 0.05444 0.06831 Eigenvalues --- 0.06950 0.07652 0.09448 0.11857 0.12848 Eigenvalues --- 0.15727 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16021 0.16043 Eigenvalues --- 0.16132 0.17395 0.19300 0.21353 0.22004 Eigenvalues --- 0.22116 0.22962 0.23088 0.23574 0.23661 Eigenvalues --- 0.23745 0.23999 0.24459 0.24899 0.24987 Eigenvalues --- 0.24990 0.24998 0.25000 0.25015 0.25334 Eigenvalues --- 0.25817 0.26275 0.26964 0.28960 0.31909 Eigenvalues --- 0.33347 0.34591 0.34946 0.35150 0.35193 Eigenvalues --- 0.35348 0.35512 0.35536 0.35552 0.35697 Eigenvalues --- 0.35711 0.36022 0.36035 0.36130 0.36752 Eigenvalues --- 0.38753 0.40907 0.41004 0.41436 0.41856 Eigenvalues --- 0.42191 0.43214 0.43756 0.45112 0.45186 Eigenvalues --- 0.45471 0.46002 0.46434 0.46604 0.47721 Eigenvalues --- 0.48082 0.48663 0.49643 0.50809 0.52536 Eigenvalues --- 0.52785 0.53404 0.53765 0.54235 0.54944 Eigenvalues --- 0.59400 0.63624 1.30699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.47954001D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99721 0.06091 -0.05812 Iteration 1 RMS(Cart)= 0.01097081 RMS(Int)= 0.00004054 Iteration 2 RMS(Cart)= 0.00006202 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37490 0.00011 0.00020 0.00102 0.00122 3.37612 R2 3.17258 -0.00007 0.00035 -0.00009 0.00025 3.17283 R3 2.59009 -0.00018 -0.00020 -0.00039 -0.00059 2.58950 R4 2.64441 0.00015 -0.00003 0.00118 0.00115 2.64556 R5 1.82498 -0.00013 -0.00000 -0.00008 -0.00008 1.82490 R6 2.67911 0.00027 0.00011 0.00066 0.00076 2.67987 R7 2.57651 0.00012 -0.00003 0.00009 0.00007 2.57658 R8 2.50057 -0.00075 -0.00001 -0.00072 -0.00074 2.49983 R9 2.57524 -0.00052 0.00011 -0.00033 -0.00023 2.57502 R10 2.49559 -0.00006 -0.00001 -0.00008 -0.00008 2.49551 R11 2.55043 0.00033 0.00006 0.00044 0.00050 2.55094 R12 2.74138 -0.00022 -0.00009 -0.00062 -0.00071 2.74066 R13 2.54912 -0.00015 -0.00002 -0.00010 -0.00012 2.54900 R14 2.51571 0.00001 0.00001 -0.00058 -0.00057 2.51514 R15 2.18462 0.00010 -0.00003 -0.00001 -0.00004 2.18458 R16 2.04027 -0.00016 0.00006 -0.00019 -0.00013 2.04014 R17 2.03734 -0.00006 0.00004 -0.00001 0.00002 2.03736 R18 2.95315 0.00012 -0.00009 0.00016 0.00007 2.95322 R19 2.05174 -0.00017 0.00005 -0.00022 -0.00017 2.05157 R20 2.06036 -0.00006 0.00006 -0.00010 -0.00004 2.06032 R21 2.95704 0.00026 -0.00034 -0.00053 -0.00087 2.95617 R22 2.81178 0.00021 0.00001 0.00123 0.00125 2.81302 R23 2.64761 -0.00021 0.00009 -0.00039 -0.00030 2.64732 R24 2.63940 0.00063 -0.00022 0.00095 0.00073 2.64013 R25 2.61711 -0.00008 0.00008 -0.00002 0.00006 2.61718 R26 2.04335 -0.00001 0.00003 0.00016 0.00019 2.04354 R27 2.62819 0.00023 -0.00002 0.00030 0.00028 2.62848 R28 2.63727 -0.00031 -0.00021 -0.00045 -0.00066 2.63661 R29 2.05577 -0.00012 0.00002 -0.00021 -0.00019 2.05558 R30 2.58776 -0.00063 -0.00012 -0.00119 -0.00131 2.58645 R31 2.59817 -0.00017 0.00002 -0.00067 -0.00065 2.59752 R32 2.04774 -0.00005 0.00004 -0.00025 -0.00021 2.04753 R33 2.67926 -0.00011 -0.00010 0.00019 0.00008 2.67935 R34 2.04040 -0.00006 0.00002 -0.00009 -0.00007 2.04033 R35 2.78474 0.00015 -0.00002 0.00020 0.00018 2.78492 R36 2.65113 0.00008 -0.00003 0.00002 -0.00001 2.65112 R37 2.65281 0.00015 -0.00001 0.00038 0.00036 2.65318 R38 2.62177 -0.00011 0.00000 -0.00027 -0.00027 2.62150 R39 2.04510 -0.00008 0.00007 -0.00003 0.00004 2.04514 R40 2.64923 0.00006 -0.00001 0.00015 0.00014 2.64937 R41 2.04522 -0.00005 0.00005 -0.00003 0.00002 2.04524 R42 2.65242 0.00008 -0.00003 0.00010 0.00008 2.65250 R43 2.70238 -0.00013 0.00004 -0.00021 -0.00018 2.70220 R44 2.61880 -0.00016 0.00003 -0.00034 -0.00031 2.61849 R45 2.04563 -0.00004 0.00005 0.00000 0.00005 2.04567 R46 2.04411 -0.00007 0.00004 -0.00011 -0.00008 2.04403 A1 1.55131 -0.00006 -0.00007 -0.00056 -0.00063 1.55067 A2 1.92548 -0.00003 -0.00005 -0.00034 -0.00039 1.92509 A3 1.79751 -0.00065 0.00030 -0.00087 -0.00057 1.79693 A4 1.79473 -0.00082 0.00032 -0.00126 -0.00094 1.79379 A5 1.90801 0.00039 -0.00019 0.00059 0.00039 1.90840 A6 2.11833 -0.00027 -0.00001 -0.00058 -0.00058 2.11775 A7 2.25682 -0.00012 0.00020 -0.00001 0.00019 2.25701 A8 1.96676 0.00001 0.00001 -0.00029 -0.00028 1.96648 A9 2.00033 0.00090 -0.00036 0.00138 0.00102 2.00135 A10 2.15562 -0.00042 0.00018 -0.00054 -0.00037 2.15525 A11 2.12719 -0.00047 0.00018 -0.00083 -0.00064 2.12655 A12 1.92419 0.00019 -0.00006 0.00017 0.00011 1.92430 A13 2.21346 -0.00013 0.00001 -0.00021 -0.00020 2.21326 A14 2.14553 -0.00006 0.00005 0.00004 0.00009 2.14562 A15 1.96559 -0.00010 0.00008 -0.00025 -0.00017 1.96543 A16 1.87796 0.00011 -0.00024 0.00153 0.00130 1.87925 A17 1.90056 -0.00009 0.00033 -0.00146 -0.00113 1.89943 A18 1.92717 0.00010 -0.00028 0.00102 0.00073 1.92791 A19 1.88213 0.00001 0.00008 -0.00099 -0.00091 1.88121 A20 1.90997 -0.00003 0.00004 0.00012 0.00016 1.91013 A21 1.82883 -0.00038 0.00027 -0.00192 -0.00165 1.82718 A22 1.96057 0.00018 0.00021 -0.00051 -0.00030 1.96027 A23 1.94932 -0.00008 -0.00007 -0.00219 -0.00226 1.94706 A24 1.95004 0.00040 -0.00030 0.00256 0.00227 1.95230 A25 1.91110 0.00013 0.00004 0.00090 0.00094 1.91204 A26 1.86507 -0.00022 -0.00016 0.00116 0.00100 1.86607 A27 2.09598 -0.00002 0.00052 -0.00057 -0.00005 2.09593 A28 2.14421 0.00030 -0.00066 0.00132 0.00066 2.14487 A29 2.04249 -0.00027 0.00012 -0.00068 -0.00056 2.04193 A30 2.06673 0.00009 0.00002 0.00010 0.00012 2.06685 A31 2.14524 0.00005 0.00013 0.00013 0.00025 2.14550 A32 2.07033 -0.00014 -0.00016 -0.00027 -0.00043 2.06990 A33 2.05471 -0.00011 0.00008 -0.00043 -0.00035 2.05436 A34 2.08314 0.00014 -0.00008 0.00018 0.00010 2.08324 A35 2.14492 -0.00003 -0.00000 0.00028 0.00028 2.14521 A36 2.08476 -0.00001 -0.00034 -0.00029 -0.00064 2.08412 A37 2.06336 0.00001 0.00024 0.00045 0.00068 2.06404 A38 2.13460 -0.00000 0.00010 -0.00017 -0.00007 2.13453 A39 2.03687 0.00005 0.00061 0.00008 0.00069 2.03756 A40 2.02834 0.00029 -0.00013 0.00069 0.00055 2.02890 A41 2.06562 -0.00047 0.00057 -0.00145 -0.00088 2.06474 A42 2.18877 0.00017 -0.00042 0.00070 0.00028 2.18905 A43 2.23870 -0.00024 -0.00015 -0.00121 -0.00137 2.23733 A44 2.03726 0.00008 0.00002 0.00046 0.00049 2.03775 A45 2.00720 0.00016 0.00013 0.00075 0.00088 2.00809 A46 1.95963 0.00000 0.00000 0.00032 0.00032 1.95995 A47 2.19548 -0.00017 -0.00009 -0.00065 -0.00074 2.19474 A48 2.12682 0.00018 0.00013 0.00040 0.00053 2.12735 A49 1.95860 0.00007 -0.00005 0.00029 0.00024 1.95884 A50 2.09651 -0.00000 0.00008 0.00021 0.00030 2.09680 A51 2.22807 -0.00006 -0.00004 -0.00051 -0.00055 2.22752 A52 1.98844 -0.00002 0.00010 0.00024 0.00034 1.98878 A53 2.11281 0.00012 -0.00011 0.00024 0.00013 2.11295 A54 2.18187 -0.00010 0.00002 -0.00048 -0.00046 2.18141 A55 2.11829 -0.00006 0.00011 -0.00009 0.00002 2.11832 A56 2.08525 0.00005 -0.00002 0.00009 0.00007 2.08532 A57 2.07964 0.00000 -0.00008 -0.00001 -0.00009 2.07955 A58 2.10540 0.00002 0.00004 0.00003 0.00007 2.10547 A59 2.11070 0.00003 -0.00005 0.00016 0.00011 2.11081 A60 2.06705 -0.00004 0.00001 -0.00019 -0.00018 2.06687 A61 2.09001 -0.00005 0.00007 -0.00006 0.00001 2.09002 A62 2.09733 -0.00001 0.00002 -0.00013 -0.00010 2.09723 A63 2.09585 0.00006 -0.00009 0.00018 0.00009 2.09593 A64 2.09568 0.00008 -0.00013 0.00011 -0.00003 2.09565 A65 2.09355 -0.00015 0.00005 -0.00032 -0.00027 2.09328 A66 2.09395 0.00007 0.00008 0.00022 0.00030 2.09425 A67 2.09009 -0.00003 0.00009 -0.00006 0.00003 2.09011 A68 2.09458 0.00005 -0.00010 0.00015 0.00005 2.09463 A69 2.09852 -0.00002 0.00001 -0.00009 -0.00008 2.09844 A70 2.10555 -0.00001 0.00002 -0.00001 0.00001 2.10556 A71 2.08493 0.00003 -0.00010 -0.00000 -0.00011 2.08482 A72 2.09270 -0.00002 0.00009 0.00001 0.00010 2.09280 A73 3.13603 0.00056 0.00026 0.02003 0.02029 3.15632 A74 3.14039 0.00008 0.00014 0.00209 0.00224 3.14263 D1 -0.00202 -0.00029 -0.00207 -0.00405 -0.00612 -0.00813 D2 3.08635 -0.00013 -0.00117 -0.00252 -0.00369 3.08266 D3 -0.00276 0.00028 0.00213 0.00381 0.00594 0.00317 D4 3.13620 0.00008 0.00052 0.00156 0.00207 3.13827 D5 -2.83413 -0.00012 0.00019 0.00607 0.00626 -2.82787 D6 -0.71372 0.00022 0.00012 0.00767 0.00778 -0.70593 D7 1.38163 0.00000 0.00001 0.00727 0.00728 1.38891 D8 0.00324 -0.00009 -0.00052 -0.00057 -0.00109 0.00216 D9 3.13555 0.00002 0.00005 0.00002 0.00007 3.13562 D10 -0.00259 0.00004 0.00016 0.00031 0.00047 -0.00212 D11 3.14121 0.00005 -0.00003 0.00048 0.00045 -3.14152 D12 0.00071 -0.00007 -0.00049 -0.00036 -0.00085 -0.00014 D13 -3.13429 -0.00006 -0.00022 -0.00024 -0.00046 -3.13475 D14 -0.00248 0.00010 0.00063 0.00058 0.00121 -0.00127 D15 -3.13495 -0.00001 0.00007 0.00000 0.00007 -3.13488 D16 0.00127 0.00002 0.00021 0.00003 0.00023 0.00151 D17 3.14075 0.00001 0.00039 -0.00014 0.00025 3.14100 D18 3.13559 0.00000 -0.00009 -0.00011 -0.00020 3.13539 D19 -0.00812 -0.00001 0.00009 -0.00027 -0.00018 -0.00830 D20 1.76498 0.00008 -0.00078 0.00038 -0.00040 1.76458 D21 -0.36286 -0.00006 -0.00032 -0.00179 -0.00211 -0.36498 D22 -2.43146 -0.00004 -0.00041 -0.00200 -0.00241 -2.43387 D23 -1.36857 0.00009 -0.00045 0.00052 0.00007 -1.36850 D24 2.78678 -0.00005 0.00001 -0.00165 -0.00164 2.78513 D25 0.71818 -0.00003 -0.00008 -0.00186 -0.00194 0.71624 D26 0.00655 0.00022 0.00141 0.00315 0.00456 0.01110 D27 -3.08422 0.00008 0.00055 0.00173 0.00228 -3.08193 D28 -0.00880 -0.00001 0.00022 -0.00024 -0.00002 -0.00882 D29 -3.13890 -0.00007 -0.00040 -0.00123 -0.00163 -3.14054 D30 1.14342 0.00003 0.00227 -0.00624 -0.00397 1.13946 D31 -0.98389 -0.00017 0.00201 -0.00584 -0.00382 -0.98771 D32 -3.04662 -0.00022 0.00236 -0.00944 -0.00708 -3.05370 D33 -3.04001 0.00017 0.00183 -0.00374 -0.00191 -3.04192 D34 1.11586 -0.00002 0.00157 -0.00334 -0.00177 1.11409 D35 -0.94688 -0.00007 0.00192 -0.00694 -0.00502 -0.95190 D36 -0.95398 0.00020 0.00175 -0.00360 -0.00185 -0.95583 D37 -3.08129 0.00001 0.00150 -0.00320 -0.00171 -3.08300 D38 1.13916 -0.00004 0.00184 -0.00680 -0.00496 1.13420 D39 -0.01237 -0.00014 -0.00019 -0.01304 -0.01324 -0.02561 D40 -3.11885 -0.00023 0.00043 -0.01528 -0.01485 -3.13371 D41 2.03720 -0.00024 0.00009 -0.01410 -0.01401 2.02318 D42 -1.06928 -0.00033 0.00071 -0.01634 -0.01563 -1.08492 D43 -2.15594 0.00001 -0.00013 -0.01079 -0.01091 -2.16686 D44 1.02076 -0.00008 0.00049 -0.01303 -0.01253 1.00823 D45 0.11792 -0.00024 -0.00027 -0.00301 -0.00329 0.11464 D46 -3.03030 -0.00020 0.00017 -0.00293 -0.00277 -3.03307 D47 -1.89975 0.00020 -0.00059 0.00007 -0.00052 -1.90027 D48 1.23521 0.00023 -0.00015 0.00015 0.00000 1.23521 D49 2.26849 -0.00022 -0.00016 -0.00422 -0.00439 2.26410 D50 -0.87974 -0.00019 0.00027 -0.00414 -0.00387 -0.88361 D51 -3.12407 0.00000 0.00024 -0.00010 0.00014 -3.12393 D52 -0.02822 -0.00003 -0.00028 -0.00113 -0.00140 -0.02962 D53 -0.01559 0.00010 -0.00036 0.00205 0.00169 -0.01390 D54 3.08026 0.00007 -0.00087 0.00102 0.00015 3.08040 D55 0.04668 -0.00002 -0.00078 0.00085 0.00008 0.04676 D56 -3.12763 -0.00003 -0.00015 -0.00153 -0.00168 -3.12931 D57 -3.06080 -0.00011 -0.00018 -0.00132 -0.00150 -3.06231 D58 0.04807 -0.00012 0.00045 -0.00371 -0.00326 0.04481 D59 3.13641 -0.00001 0.00017 -0.00045 -0.00027 3.13614 D60 -0.03621 -0.00001 0.00009 0.00074 0.00083 -0.03539 D61 0.03857 0.00002 0.00066 0.00053 0.00118 0.03975 D62 -3.13406 0.00002 0.00057 0.00171 0.00228 -3.13177 D63 -3.11406 -0.00006 0.00003 -0.00098 -0.00095 -3.11501 D64 0.05981 -0.00000 0.00009 -0.00032 -0.00022 0.05959 D65 0.05906 -0.00005 0.00011 -0.00218 -0.00206 0.05699 D66 -3.05026 0.00000 0.00018 -0.00151 -0.00133 -3.05160 D67 -0.02719 0.00003 -0.00005 0.00068 0.00063 -0.02655 D68 3.08076 -0.00003 -0.00011 -0.00000 -0.00011 3.08065 D69 3.08205 0.00006 0.00038 -0.00008 0.00030 3.08235 D70 -0.02619 0.00006 -0.00024 0.00231 0.00207 -0.02412 D71 0.06193 -0.00017 -0.00063 -0.00292 -0.00355 0.05838 D72 -3.13765 -0.00000 0.00035 -0.00127 -0.00092 -3.13857 D73 -3.07312 -0.00020 -0.00106 -0.00300 -0.00406 -3.07718 D74 0.01048 -0.00003 -0.00008 -0.00134 -0.00143 0.00905 D75 0.00723 -0.00022 -0.00186 -0.00296 -0.00481 0.00242 D76 3.13681 -0.00016 -0.00120 -0.00192 -0.00312 3.13368 D77 -3.13149 -0.00001 -0.00009 -0.00050 -0.00059 -3.13209 D78 -0.00192 0.00005 0.00056 0.00054 0.00110 -0.00082 D79 -3.02133 0.00001 0.00029 -0.00220 -0.00191 -3.02324 D80 0.11852 0.00000 0.00027 -0.00197 -0.00171 0.11682 D81 0.13308 -0.00006 -0.00041 -0.00330 -0.00371 0.12937 D82 -3.01025 -0.00006 -0.00043 -0.00308 -0.00351 -3.01376 D83 3.14076 0.00000 0.00008 0.00031 0.00039 3.14115 D84 0.00737 -0.00000 0.00011 0.00023 0.00034 0.00771 D85 0.00091 0.00000 0.00010 0.00009 0.00019 0.00109 D86 -3.13249 0.00000 0.00013 0.00001 0.00014 -3.13235 D87 3.14093 0.00000 -0.00006 -0.00021 -0.00027 3.14066 D88 0.00229 0.00000 -0.00008 -0.00031 -0.00039 0.00190 D89 -0.00236 -0.00000 -0.00009 0.00001 -0.00007 -0.00243 D90 -3.14100 -0.00000 -0.00010 -0.00009 -0.00019 -3.14119 D91 0.00064 -0.00000 -0.00004 -0.00004 -0.00008 0.00056 D92 -3.13884 -0.00001 -0.00001 -0.00015 -0.00016 -3.13900 D93 3.13424 0.00000 -0.00008 0.00004 -0.00003 3.13420 D94 -0.00524 -0.00000 -0.00005 -0.00007 -0.00011 -0.00536 D95 -0.00077 -0.00000 -0.00003 -0.00011 -0.00014 -0.00091 D96 3.14124 -0.00001 -0.00002 -0.00032 -0.00034 3.14090 D97 3.13871 -0.00000 -0.00006 -0.00000 -0.00006 3.13865 D98 -0.00247 -0.00001 -0.00005 -0.00021 -0.00026 -0.00272 D99 -0.00066 0.00001 0.00005 0.00021 0.00025 -0.00041 D100 3.14053 0.00000 0.00004 0.00009 0.00014 3.14067 D101 3.14051 0.00001 0.00003 0.00042 0.00045 3.14096 D102 -0.00148 0.00001 0.00003 0.00030 0.00033 -0.00115 D103 0.00224 -0.00000 0.00001 -0.00016 -0.00015 0.00209 D104 3.14087 -0.00000 0.00003 -0.00006 -0.00003 3.14084 D105 -3.13895 0.00000 0.00002 -0.00004 -0.00003 -3.13898 D106 -0.00032 0.00000 0.00003 0.00005 0.00009 -0.00023 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.055910 0.001800 NO RMS Displacement 0.010974 0.001200 NO Predicted change in Energy=-2.743157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.114469 5.352514 7.709449 2 9 0 -0.399718 7.472228 1.397705 3 9 0 2.909110 10.180670 4.795990 4 8 0 2.645255 5.929813 5.016784 5 1 0 1.709665 5.732072 4.882124 6 7 0 5.319089 6.018131 1.712467 7 7 0 4.971450 8.092978 2.537152 8 7 0 4.766477 7.155134 3.504220 9 7 0 1.849001 7.739472 8.744744 10 7 0 -0.003168 9.122372 15.999359 11 6 0 5.298291 7.362600 1.486619 12 6 0 4.978846 5.926259 2.987511 13 6 0 4.372734 7.531320 4.848398 14 6 0 2.844208 7.331146 5.104945 15 6 0 1.972244 8.120915 4.073880 16 6 0 1.142694 7.430310 3.180888 17 6 0 0.401739 8.162909 2.268543 18 6 0 0.414170 9.553180 2.227581 19 6 0 1.253627 10.256632 3.091957 20 6 0 2.002456 9.513339 3.963789 21 6 0 2.493691 7.849475 6.455637 22 6 0 2.148096 7.133859 7.577170 23 6 0 1.713087 5.514440 9.331697 24 6 0 1.611816 6.872492 9.726336 25 6 0 1.265625 7.334883 11.082136 26 6 0 1.152078 6.436243 12.153455 27 6 0 0.825876 6.888303 13.423756 28 6 0 0.606622 8.255974 13.640460 29 6 0 0.718122 9.163578 12.575550 30 6 0 1.045948 8.702641 11.310607 31 6 0 0.269336 8.726205 14.948077 32 1 0 5.535179 7.810178 0.533160 33 1 0 4.877348 5.021813 3.565465 34 1 0 1.087894 6.350923 3.144382 35 1 0 -0.260794 10.054165 1.537163 36 1 0 2.514819 8.924904 6.585982 37 1 0 1.558412 4.637339 9.942038 38 1 0 1.323563 5.377097 12.011866 39 1 0 0.742649 6.188596 14.245245 40 1 0 0.547782 10.219298 12.743770 41 1 0 1.131846 9.399768 10.488043 42 1 0 4.649007 8.571087 4.993944 43 1 0 4.914355 6.908743 5.560956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.117053 0.000000 3 F 5.694804 5.461899 0.000000 4 O 2.804542 4.974801 4.264758 0.000000 5 H 2.881266 4.429313 4.608266 0.965694 0.000000 6 N 6.832015 5.909165 5.713392 4.251553 4.812120 7 N 6.513459 5.525677 3.703249 4.029769 4.659615 8 N 5.288340 5.588159 3.777876 2.879035 3.642503 9 N 2.615316 7.688117 4.761926 4.219784 4.355330 10 N 9.349804 14.699950 11.623977 11.739827 11.748227 11 C 7.273293 5.699757 4.960004 4.642579 5.202530 12 C 5.552526 5.817770 5.065019 3.092508 3.783492 13 C 4.246478 5.889573 3.027210 2.361644 3.214089 14 C 3.351260 4.928143 2.866960 1.418128 1.973290 15 C 4.571831 3.634407 2.375237 2.478495 2.535503 16 C 5.076362 2.358079 3.645992 2.807079 2.469752 17 C 6.358870 1.370303 4.092219 4.192006 3.801374 18 C 7.112488 2.383583 3.635270 5.087847 4.829676 19 C 6.790630 3.654715 2.376998 4.935884 4.887157 20 C 5.599552 4.064648 1.399967 3.789941 3.902185 21 C 2.819693 5.839247 2.891622 2.403824 2.752096 22 C 1.786566 6.692656 4.194898 2.872711 3.069283 23 C 1.678992 8.440681 6.616405 4.433953 4.454893 24 C 2.575039 8.589066 6.077445 4.912894 4.977602 25 C 4.003166 9.827535 7.093320 6.376997 6.419215 26 C 4.674383 10.916387 8.440390 7.308770 7.326596 27 C 6.055776 12.102436 9.466673 8.654827 8.664723 28 C 6.773520 12.309023 9.339731 9.161596 9.181244 29 C 6.336634 11.360213 8.145947 8.444289 8.482168 30 C 5.033232 10.093042 6.935141 7.061060 7.112678 31 C 8.196587 13.624708 10.590031 10.587510 10.600131 32 H 8.321088 6.007050 5.539602 5.655999 6.153583 33 H 4.991540 6.208957 5.657028 2.813011 3.503181 34 H 4.784403 2.553663 4.551000 2.471558 1.946619 35 H 8.114463 2.589429 4.547994 6.128880 5.809644 36 H 3.766222 6.125603 2.221821 3.383780 3.707503 37 H 2.409384 9.212845 7.683406 5.206712 5.179194 38 H 4.374578 10.955350 8.812330 7.140276 7.149007 39 H 6.730345 12.961944 10.484209 9.426100 9.423988 40 H 7.175268 11.712273 8.291234 9.083247 9.126370 41 H 5.006635 9.417820 6.013979 6.653245 6.724001 42 H 4.914984 6.295240 2.378484 3.315399 4.088061 43 H 3.857102 6.774183 3.913016 2.530463 3.480720 6 7 8 9 10 6 N 0.000000 7 N 2.259635 0.000000 8 N 2.192838 1.362639 0.000000 9 N 8.028540 6.957648 6.026293 0.000000 10 N 15.558857 14.388798 13.518433 7.613960 0.000000 11 C 1.363465 1.320567 2.096803 8.044875 15.550624 12 C 1.322854 2.213040 1.349897 6.799221 14.294887 13 C 3.608239 2.452708 1.450297 4.646943 12.084036 14 C 4.399767 3.420396 2.507672 3.795432 11.401943 15 C 4.604275 3.370096 3.010811 4.688034 12.129395 16 C 4.646804 3.938641 3.648570 5.617023 12.980342 17 C 5.393480 4.578133 4.646875 6.649440 13.770252 18 C 6.067961 4.795500 5.130595 6.915323 13.784834 19 C 6.032899 4.337213 4.704186 6.216475 13.017953 20 C 5.318363 3.587149 3.662259 5.101734 12.207799 21 C 5.816731 4.642533 3.789265 2.380701 9.946719 22 C 6.759792 5.856024 4.842034 1.348872 8.917140 23 C 8.444502 7.964397 6.780453 2.305158 7.773058 24 C 8.871072 8.028767 6.981870 1.330953 6.857183 25 C 10.293450 9.344764 8.349436 2.442830 5.383683 26 C 11.249579 10.478820 9.401593 3.715295 4.831238 27 C 12.573801 11.711327 10.676925 4.864610 3.508862 28 C 13.018922 11.931545 11.011794 5.077235 2.585903 29 C 12.209394 10.954744 10.134695 4.240523 3.499204 30 C 10.843921 9.630928 8.785032 2.855913 4.822988 31 C 14.422727 13.286908 12.395741 6.476907 1.156028 32 H 2.156129 2.100893 3.138022 9.001279 16.480245 33 H 2.149741 3.240114 2.137079 6.586463 13.972679 34 H 4.479302 4.299475 3.782620 5.819915 13.195522 35 H 6.888788 5.676496 6.127573 7.858643 14.494473 36 H 6.329645 4.808343 4.207054 2.551238 9.746329 37 H 9.152875 8.855655 7.620793 3.337842 7.697090 38 H 11.065838 10.509677 9.348536 4.065832 5.629157 39 H 13.343290 12.593207 11.510647 5.821060 3.498600 40 H 12.732039 11.325419 10.609230 4.882101 3.479318 41 H 10.294620 8.925633 8.186739 2.511968 5.633810 42 H 4.211258 2.523567 2.058640 4.753958 11.961012 43 H 3.970878 3.247933 2.076714 4.497001 11.749147 11 12 13 14 15 11 C 0.000000 12 C 2.101855 0.000000 13 C 3.490942 2.531105 0.000000 14 C 4.372162 3.318721 1.562779 0.000000 15 C 4.281536 3.877675 2.590338 1.564338 0.000000 16 C 4.488220 4.124999 3.636475 2.570405 1.400901 17 C 5.022761 5.144844 4.777380 3.834406 2.393218 18 C 5.403916 5.879482 5.160119 4.372842 2.808523 19 C 5.226073 5.713168 4.499026 3.891085 2.458021 20 C 4.650223 4.762264 3.213899 2.602452 1.397097 21 C 5.726602 4.680027 2.493039 1.488588 2.453233 22 C 6.860821 5.525976 3.543048 2.575925 3.643932 23 C 8.821260 7.147270 5.589409 4.737645 5.874139 24 C 9.040091 7.592366 5.643670 4.804832 5.799891 25 C 10.408512 9.016384 6.967942 6.182131 7.087511 26 C 11.481751 9.945791 8.058268 7.303810 8.293993 27 C 12.756281 11.273327 9.302175 8.571604 9.500194 28 C 13.058550 11.748585 9.592137 8.872267 9.664503 29 C 12.132018 10.980186 8.702260 7.980475 8.656694 30 C 10.788368 9.615088 7.362041 6.604921 7.318924 31 C 14.434703 13.155771 10.966729 10.269537 11.023358 32 H 1.079596 3.143644 4.477758 5.326539 5.032670 33 H 3.158810 1.078126 2.863246 3.440447 4.278148 34 H 4.636714 3.917200 3.884222 2.808787 2.186072 35 H 6.176610 6.826195 6.228853 5.457559 3.893437 36 H 6.015980 5.292664 2.900538 2.200462 2.692850 37 H 9.638872 7.856598 6.499286 5.683954 6.836801 38 H 11.424601 9.752008 8.077958 7.337317 8.423832 39 H 13.598334 12.031241 10.162734 9.448124 10.426045 40 H 12.547968 11.543357 9.175641 8.483315 9.033232 41 H 10.125954 9.117162 6.767573 6.015739 6.594180 42 H 3.766078 3.336118 1.085646 2.192504 2.866048 43 H 4.117477 2.755368 1.090273 2.161453 3.512374 16 17 18 19 20 16 C 0.000000 17 C 1.384951 0.000000 18 C 2.438467 1.390930 0.000000 19 C 2.829895 2.405701 1.395234 0.000000 20 C 2.385610 2.694405 2.353435 1.368693 0.000000 21 C 3.567194 4.691083 5.010337 4.318160 3.036291 22 C 4.519515 5.682449 6.121905 5.537953 4.328933 23 C 6.467484 7.656511 8.274483 7.850722 6.699952 24 C 6.585904 7.664734 8.053060 7.456252 6.350877 25 C 7.902780 8.894456 9.167822 8.507627 7.480606 26 C 9.027470 10.062598 10.429898 9.834451 8.789897 27 C 10.262090 11.235804 11.516311 10.875417 9.887676 28 C 10.505796 11.374144 11.487976 10.756029 9.857347 29 C 9.562643 10.360300 10.359760 9.561384 8.714027 30 C 8.229248 9.081038 9.144612 8.366853 7.453045 31 C 11.870503 12.692731 12.748172 11.994941 11.147999 32 H 5.142829 5.430302 5.668673 5.555562 5.210576 33 H 4.460538 5.619570 6.499476 6.384269 5.347661 34 H 1.081393 2.126310 3.398364 3.909575 3.392452 35 H 3.399445 2.133241 1.087768 2.179874 3.362040 36 H 3.963736 4.866829 4.878844 3.946177 2.735812 37 H 7.327119 8.523501 9.218874 8.865267 7.727356 38 H 9.068328 10.175601 10.677027 10.167573 9.074192 39 H 11.141000 12.143126 12.484093 11.883006 10.878850 40 H 9.979032 10.676162 10.538111 9.677660 8.927627 41 H 7.567919 8.344043 8.292998 7.446551 6.583065 42 H 4.108865 5.062974 5.152777 4.241134 2.992205 43 H 4.490232 5.725087 6.193230 5.541232 4.220666 21 22 23 24 25 21 C 0.000000 22 C 1.374546 0.000000 23 C 3.785954 2.426955 0.000000 24 C 3.525574 2.230432 1.417850 0.000000 25 C 4.814296 3.619938 2.564814 1.473718 0.000000 26 C 6.021817 4.735093 3.021055 2.508501 1.402915 27 C 7.229118 5.999261 4.406767 3.780061 2.424046 28 C 7.439621 6.356003 5.225488 4.271394 2.797806 29 C 6.506369 5.581073 4.982845 3.763745 2.423669 30 C 5.137566 4.196947 3.811271 2.485874 1.404002 31 C 8.822582 7.771459 6.628995 5.701322 4.227750 32 H 6.657923 7.845242 9.863724 10.039250 11.390167 33 H 4.693675 5.291818 6.595806 7.214226 8.654200 34 H 3.896964 4.624568 6.274825 6.623341 8.000481 35 H 6.053035 7.128298 9.233638 8.982888 10.041462 36 H 1.083506 2.079611 4.451178 3.858709 4.929914 37 H 4.831931 3.488975 1.079699 2.246172 2.943177 38 H 6.193023 4.840723 2.711808 2.746442 2.168106 39 H 8.154916 6.879827 5.053631 4.652278 3.404810 40 H 6.995944 6.226933 5.927551 4.630139 3.405316 41 H 4.529716 3.826263 4.095210 2.682851 2.152811 42 H 2.702343 3.872110 6.064554 5.874121 7.074006 43 H 2.746825 3.430450 5.139132 5.315870 6.631610 26 27 28 29 30 26 C 0.000000 27 C 1.387239 0.000000 28 C 2.412494 1.401984 0.000000 29 C 2.793713 2.430626 1.403642 0.000000 30 C 2.420375 2.793860 2.412620 1.385645 0.000000 31 C 3.719283 2.451769 1.429944 2.453893 3.719525 32 H 12.495220 13.754813 14.010380 13.040509 11.709102 33 H 9.467408 10.820542 11.410716 10.753372 9.392303 34 H 9.009706 10.296745 10.678413 9.848588 8.498210 35 H 11.304478 12.348872 12.266854 11.117437 9.952608 36 H 6.248780 7.331810 7.338552 6.257796 4.952683 37 H 2.879502 4.210203 5.261060 5.303613 4.319987 38 H 1.082241 2.127174 3.384415 3.875789 3.409997 39 H 2.145820 1.082294 2.158314 3.411598 3.876146 40 H 3.876229 3.411048 2.159203 1.082524 2.145314 41 H 3.399483 3.875498 3.394387 2.141177 1.081654 42 H 8.248919 9.407966 9.549996 8.560586 7.273209 43 H 7.605197 8.862263 9.254728 8.479220 7.158291 31 32 33 34 35 31 C 0.000000 32 H 15.373941 0.000000 33 H 12.826541 4.171642 0.000000 34 H 12.068107 5.359688 4.037797 0.000000 35 H 13.486925 6.295777 7.472555 4.256303 0.000000 36 H 8.660618 6.855789 5.471671 4.528366 5.871102 37 H 6.590976 10.696195 7.198878 7.026087 10.163339 38 H 4.577036 12.466688 9.170459 8.923909 11.580353 39 H 2.675342 14.615716 11.511508 11.107416 13.320843 40 H 2.676907 13.408094 11.401766 10.363604 11.236953 41 H 4.592332 11.000720 9.006518 7.951524 9.082177 42 H 10.876136 4.611169 3.832759 4.586015 6.185063 43 H 10.630024 5.145556 2.746609 4.559912 7.270954 36 37 38 39 40 36 H 0.000000 37 H 5.528205 0.000000 38 H 6.591377 2.210562 0.000000 39 H 8.324198 4.646445 2.446216 0.000000 40 H 6.592651 6.326875 4.958269 4.305689 0.000000 41 H 4.167036 4.812568 4.305889 4.957788 2.470033 42 H 2.685987 7.036320 8.397106 10.320972 8.921684 43 H 3.297477 5.967874 7.540157 9.661191 9.034354 41 42 43 41 H 0.000000 42 H 6.575884 0.000000 43 H 6.692441 1.776317 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): 0.3068261 0.0580423 0.0547558 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 2788.5850821426 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.39D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= -0.000524 0.000461 0.000021 Rot= 1.000000 0.000007 -0.000002 -0.000061 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= 38084907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2384 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2336 1651. Error on total polarization charges = 0.02554 SCF Done: E(RB3LYP) = -1755.13413418 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0034 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 -0.000084601 0.000060400 0.000342829 2 9 -0.000027017 -0.000081338 0.000032605 3 9 0.000136129 0.000071076 -0.000127593 4 8 -0.000037247 -0.000292101 0.000222837 5 1 0.000032417 0.000008640 -0.000118030 6 7 0.000057540 -0.000387689 -0.000144417 7 7 -0.000115716 0.000347186 0.000098622 8 7 0.000080736 0.000083060 -0.000313195 9 7 -0.000000669 -0.000134251 -0.000246294 10 7 -0.000045895 -0.000491611 0.000346809 11 6 -0.000086981 -0.000150054 0.000552609 12 6 0.000014515 0.000103320 -0.000230241 13 6 -0.000002829 0.000039146 0.000042276 14 6 -0.000125604 0.000220552 -0.000222526 15 6 0.000006312 -0.000222052 0.000005677 16 6 0.000126441 0.000178490 -0.000003435 17 6 -0.000077079 -0.000107556 -0.000214478 18 6 0.000077634 0.000077216 0.000107044 19 6 0.000173044 0.000174136 0.000160023 20 6 -0.000375124 0.000103680 -0.000157402 21 6 0.000076060 -0.000116685 0.000123679 22 6 0.000064400 0.000138351 -0.000117575 23 6 0.000044040 0.000015884 -0.000176150 24 6 0.000009094 -0.000130745 0.000208574 25 6 -0.000030983 0.000009245 0.000078906 26 6 0.000024702 -0.000173105 -0.000047546 27 6 -0.000000709 -0.000021219 0.000053354 28 6 0.000002840 -0.000705179 0.000236107 29 6 -0.000045780 0.000240585 0.000046435 30 6 0.000026483 -0.000010914 0.000033640 31 6 0.000074189 0.001067569 -0.000630331 32 1 -0.000034537 -0.000039719 0.000078798 33 1 0.000026873 0.000068211 -0.000034845 34 1 -0.000020757 0.000071761 0.000012297 35 1 0.000013575 -0.000071669 0.000020434 36 1 -0.000002752 -0.000050713 -0.000016334 37 1 -0.000003677 0.000021558 -0.000025108 38 1 -0.000028641 0.000090454 0.000021289 39 1 0.000007542 0.000020860 -0.000056434 40 1 0.000018329 -0.000051947 -0.000020349 41 1 -0.000014904 0.000005042 0.000050464 42 1 0.000057950 -0.000006303 0.000044488 43 1 0.000010655 0.000028428 -0.000017510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067569 RMS 0.000188611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261113 RMS 0.000127976 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 3 2 4 5 6 7 DE= -1.20D-05 DEPred=-2.74D-05 R= 4.38D-01 Trust test= 4.38D-01 RLast= 4.69D-02 DXMaxT set to 4.07D-01 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00249 0.00597 0.00897 0.01018 0.01084 Eigenvalues --- 0.01162 0.01432 0.01511 0.01609 0.01686 Eigenvalues --- 0.01719 0.01756 0.01775 0.01969 0.02033 Eigenvalues --- 0.02054 0.02073 0.02104 0.02115 0.02121 Eigenvalues --- 0.02123 0.02156 0.02157 0.02176 0.02188 Eigenvalues --- 0.02192 0.02213 0.02242 0.02285 0.02295 Eigenvalues --- 0.02390 0.02440 0.02473 0.02485 0.02618 Eigenvalues --- 0.03652 0.04679 0.05346 0.05550 0.06735 Eigenvalues --- 0.07391 0.07696 0.09446 0.11990 0.12854 Eigenvalues --- 0.15624 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16025 0.16045 Eigenvalues --- 0.16110 0.17408 0.19900 0.20765 0.22030 Eigenvalues --- 0.22112 0.22776 0.22983 0.23585 0.23673 Eigenvalues --- 0.23753 0.24016 0.24309 0.24896 0.24988 Eigenvalues --- 0.24992 0.24998 0.25012 0.25231 0.25384 Eigenvalues --- 0.26002 0.26245 0.26997 0.28252 0.32105 Eigenvalues --- 0.33369 0.34568 0.34703 0.35148 0.35211 Eigenvalues --- 0.35307 0.35522 0.35542 0.35566 0.35695 Eigenvalues --- 0.35734 0.35954 0.36032 0.36126 0.36555 Eigenvalues --- 0.38595 0.40974 0.41027 0.41429 0.41656 Eigenvalues --- 0.42203 0.43006 0.43801 0.45069 0.45175 Eigenvalues --- 0.45453 0.46037 0.46447 0.46597 0.47715 Eigenvalues --- 0.48108 0.48651 0.49271 0.50788 0.52046 Eigenvalues --- 0.52760 0.53393 0.53967 0.54228 0.54985 Eigenvalues --- 0.59269 0.63153 1.30772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.68447202D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99229 0.27583 -0.12000 -0.14812 Iteration 1 RMS(Cart)= 0.00329418 RMS(Int)= 0.00002573 Iteration 2 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37612 0.00001 0.00129 -0.00090 0.00039 3.37651 R2 3.17283 -0.00017 0.00142 -0.00176 -0.00034 3.17249 R3 2.58950 0.00004 -0.00094 0.00093 -0.00000 2.58950 R4 2.64556 0.00004 0.00024 0.00059 0.00083 2.64639 R5 1.82490 -0.00002 0.00002 -0.00006 -0.00004 1.82486 R6 2.67987 0.00028 0.00062 -0.00026 0.00035 2.68023 R7 2.57658 0.00008 -0.00012 0.00016 0.00004 2.57662 R8 2.49983 -0.00025 -0.00008 -0.00024 -0.00031 2.49952 R9 2.57502 -0.00026 0.00055 -0.00077 -0.00022 2.57480 R10 2.49551 -0.00002 -0.00004 0.00002 -0.00002 2.49549 R11 2.55094 0.00008 0.00027 -0.00009 0.00018 2.55111 R12 2.74066 -0.00003 -0.00050 0.00027 -0.00022 2.74044 R13 2.54900 -0.00004 -0.00013 0.00023 0.00010 2.54910 R14 2.51514 0.00022 -0.00024 -0.00003 -0.00027 2.51487 R15 2.18458 0.00016 -0.00014 0.00016 0.00002 2.18459 R16 2.04014 -0.00009 0.00025 -0.00036 -0.00011 2.04003 R17 2.03736 -0.00008 0.00020 -0.00025 -0.00005 2.03731 R18 2.95322 0.00002 -0.00040 0.00049 0.00009 2.95331 R19 2.05157 0.00002 0.00018 -0.00022 -0.00004 2.05153 R20 2.06032 -0.00002 0.00020 -0.00023 -0.00003 2.06029 R21 2.95617 0.00018 -0.00204 0.00158 -0.00046 2.95571 R22 2.81302 0.00010 0.00049 0.00012 0.00062 2.81364 R23 2.64732 -0.00012 0.00021 -0.00031 -0.00011 2.64721 R24 2.64013 0.00025 -0.00086 0.00112 0.00026 2.64039 R25 2.61718 -0.00002 0.00035 -0.00034 0.00001 2.61718 R26 2.04354 -0.00007 0.00022 -0.00022 0.00000 2.04354 R27 2.62848 0.00010 0.00004 -0.00004 0.00000 2.62848 R28 2.63661 0.00007 -0.00097 0.00111 0.00013 2.63674 R29 2.05558 -0.00006 0.00005 -0.00012 -0.00008 2.05551 R30 2.58645 -0.00014 -0.00083 0.00045 -0.00037 2.58608 R31 2.59752 0.00009 -0.00014 -0.00014 -0.00028 2.59724 R32 2.04753 -0.00005 0.00014 -0.00021 -0.00007 2.04746 R33 2.67935 -0.00008 -0.00035 0.00059 0.00025 2.67960 R34 2.04033 -0.00003 0.00007 -0.00010 -0.00003 2.04030 R35 2.78492 0.00011 -0.00009 0.00021 0.00012 2.78504 R36 2.65112 0.00004 -0.00017 0.00017 0.00001 2.65113 R37 2.65318 0.00005 0.00008 0.00005 0.00013 2.65331 R38 2.62150 0.00004 -0.00010 0.00007 -0.00003 2.62147 R39 2.04514 -0.00010 0.00033 -0.00039 -0.00006 2.04508 R40 2.64937 0.00003 0.00003 0.00001 0.00004 2.64940 R41 2.04524 -0.00006 0.00023 -0.00026 -0.00004 2.04520 R42 2.65250 0.00002 -0.00011 0.00014 0.00003 2.65253 R43 2.70220 -0.00008 0.00011 -0.00019 -0.00008 2.70212 R44 2.61849 -0.00004 -0.00001 -0.00011 -0.00012 2.61837 R45 2.04567 -0.00005 0.00022 -0.00025 -0.00003 2.04565 R46 2.04403 -0.00003 0.00013 -0.00017 -0.00004 2.04399 A1 1.55067 0.00016 -0.00052 0.00058 0.00004 1.55072 A2 1.92509 0.00000 -0.00033 0.00026 -0.00007 1.92502 A3 1.79693 -0.00038 0.00161 -0.00222 -0.00061 1.79632 A4 1.79379 -0.00038 0.00165 -0.00236 -0.00071 1.79308 A5 1.90840 0.00018 -0.00093 0.00123 0.00030 1.90870 A6 2.11775 -0.00014 0.00008 -0.00038 -0.00031 2.11745 A7 2.25701 -0.00004 0.00085 -0.00084 0.00001 2.25701 A8 1.96648 0.00018 -0.00014 0.00037 0.00022 1.96669 A9 2.00135 0.00044 -0.00192 0.00276 0.00084 2.00219 A10 2.15525 -0.00022 0.00098 -0.00135 -0.00037 2.15488 A11 2.12655 -0.00022 0.00094 -0.00140 -0.00046 2.12609 A12 1.92430 0.00013 -0.00040 0.00059 0.00019 1.92449 A13 2.21326 -0.00006 0.00017 -0.00033 -0.00016 2.21311 A14 2.14562 -0.00007 0.00024 -0.00027 -0.00003 2.14559 A15 1.96543 -0.00008 0.00039 -0.00057 -0.00018 1.96525 A16 1.87925 0.00000 -0.00040 0.00069 0.00028 1.87954 A17 1.89943 0.00003 0.00089 -0.00108 -0.00020 1.89923 A18 1.92791 0.00003 -0.00089 0.00108 0.00018 1.92809 A19 1.88121 0.00005 -0.00018 0.00008 -0.00010 1.88111 A20 1.91013 -0.00004 0.00024 -0.00023 0.00000 1.91013 A21 1.82718 0.00009 0.00077 -0.00111 -0.00033 1.82685 A22 1.96027 0.00003 0.00015 0.00015 0.00029 1.96057 A23 1.94706 -0.00008 0.00007 -0.00077 -0.00070 1.94636 A24 1.95230 -0.00011 -0.00072 0.00126 0.00054 1.95284 A25 1.91204 -0.00010 0.00050 -0.00075 -0.00024 1.91180 A26 1.86607 0.00016 -0.00073 0.00114 0.00041 1.86648 A27 2.09593 -0.00003 0.00210 -0.00185 0.00025 2.09618 A28 2.14487 0.00016 -0.00271 0.00292 0.00020 2.14507 A29 2.04193 -0.00013 0.00056 -0.00101 -0.00045 2.04148 A30 2.06685 0.00013 -0.00012 0.00016 0.00003 2.06688 A31 2.14550 -0.00006 0.00053 -0.00034 0.00018 2.14568 A32 2.06990 -0.00007 -0.00049 0.00028 -0.00022 2.06968 A33 2.05436 -0.00005 0.00022 -0.00042 -0.00020 2.05415 A34 2.08324 0.00015 -0.00037 0.00050 0.00013 2.08337 A35 2.14521 -0.00010 0.00016 -0.00008 0.00007 2.14528 A36 2.08412 0.00010 -0.00153 0.00173 0.00020 2.08432 A37 2.06404 -0.00011 0.00121 -0.00129 -0.00008 2.06396 A38 2.13453 0.00001 0.00032 -0.00043 -0.00011 2.13442 A39 2.03756 -0.00013 0.00254 -0.00314 -0.00060 2.03696 A40 2.02890 0.00002 -0.00056 0.00028 -0.00028 2.02861 A41 2.06474 -0.00017 0.00231 -0.00286 -0.00056 2.06419 A42 2.18905 0.00014 -0.00163 0.00242 0.00079 2.18984 A43 2.23733 0.00026 -0.00059 0.00056 -0.00003 2.23730 A44 2.03775 -0.00014 0.00004 -0.00022 -0.00018 2.03757 A45 2.00809 -0.00012 0.00056 -0.00034 0.00021 2.00830 A46 1.95995 -0.00023 0.00023 -0.00048 -0.00026 1.95969 A47 2.19474 0.00025 -0.00050 0.00062 0.00012 2.19486 A48 2.12735 -0.00003 0.00029 -0.00013 0.00017 2.12752 A49 1.95884 0.00001 -0.00011 0.00021 0.00009 1.95893 A50 2.09680 -0.00001 0.00042 -0.00026 0.00015 2.09696 A51 2.22752 -0.00000 -0.00029 0.00005 -0.00024 2.22728 A52 1.98878 -0.00013 0.00060 -0.00069 -0.00010 1.98868 A53 2.11295 0.00009 -0.00051 0.00077 0.00025 2.11320 A54 2.18141 0.00004 -0.00008 -0.00007 -0.00015 2.18126 A55 2.11832 0.00000 0.00041 -0.00037 0.00005 2.11836 A56 2.08532 -0.00001 -0.00009 0.00004 -0.00004 2.08528 A57 2.07955 0.00001 -0.00033 0.00032 -0.00000 2.07954 A58 2.10547 -0.00004 0.00014 -0.00018 -0.00004 2.10543 A59 2.11081 0.00003 -0.00016 0.00026 0.00010 2.11091 A60 2.06687 0.00001 0.00002 -0.00008 -0.00006 2.06681 A61 2.09002 -0.00002 0.00033 -0.00032 0.00000 2.09002 A62 2.09723 -0.00001 0.00002 -0.00008 -0.00006 2.09717 A63 2.09593 0.00003 -0.00035 0.00040 0.00005 2.09599 A64 2.09565 0.00007 -0.00055 0.00061 0.00007 2.09572 A65 2.09328 0.00021 0.00025 -0.00005 0.00021 2.09349 A66 2.09425 -0.00027 0.00029 -0.00057 -0.00027 2.09398 A67 2.09011 -0.00006 0.00033 -0.00041 -0.00008 2.09003 A68 2.09463 0.00005 -0.00037 0.00044 0.00007 2.09470 A69 2.09844 0.00002 0.00005 -0.00003 0.00001 2.09845 A70 2.10556 0.00005 0.00008 -0.00002 0.00006 2.10561 A71 2.08482 0.00002 -0.00045 0.00045 0.00001 2.08483 A72 2.09280 -0.00006 0.00037 -0.00043 -0.00006 2.09274 A73 3.15632 -0.00126 -0.00235 -0.01658 -0.01893 3.13739 A74 3.14263 -0.00007 -0.00037 -0.00031 -0.00068 3.14194 D1 -0.00813 -0.00000 0.00050 -0.00190 -0.00140 -0.00954 D2 3.08266 -0.00001 0.00068 -0.00157 -0.00090 3.08176 D3 0.00317 -0.00001 -0.00028 0.00153 0.00124 0.00442 D4 3.13827 -0.00000 -0.00038 0.00089 0.00050 3.13878 D5 -2.82787 0.00005 0.00450 -0.00076 0.00373 -2.82414 D6 -0.70593 -0.00001 0.00420 0.00015 0.00434 -0.70159 D7 1.38891 0.00016 0.00340 0.00117 0.00458 1.39349 D8 0.00216 -0.00001 0.00005 -0.00041 -0.00035 0.00181 D9 3.13562 0.00002 -0.00033 0.00055 0.00022 3.13584 D10 -0.00212 -0.00000 -0.00006 0.00010 0.00004 -0.00208 D11 -3.14152 0.00002 -0.00087 0.00115 0.00028 -3.14123 D12 -0.00014 -0.00002 -0.00001 -0.00043 -0.00044 -0.00058 D13 -3.13475 -0.00001 0.00055 -0.00081 -0.00026 -3.13501 D14 -0.00127 0.00002 -0.00003 0.00052 0.00050 -0.00078 D15 -3.13488 -0.00001 0.00035 -0.00042 -0.00007 -3.13495 D16 0.00151 0.00001 0.00005 0.00021 0.00026 0.00177 D17 3.14100 -0.00001 0.00082 -0.00079 0.00003 3.14103 D18 3.13539 0.00001 -0.00057 0.00063 0.00006 3.13545 D19 -0.00830 -0.00002 0.00020 -0.00037 -0.00017 -0.00847 D20 1.76458 -0.00004 -0.00241 0.00121 -0.00120 1.76337 D21 -0.36498 -0.00003 -0.00126 -0.00025 -0.00152 -0.36649 D22 -2.43387 -0.00000 -0.00180 0.00023 -0.00157 -2.43544 D23 -1.36850 -0.00003 -0.00173 0.00075 -0.00099 -1.36948 D24 2.78513 -0.00002 -0.00058 -0.00072 -0.00130 2.78384 D25 0.71624 0.00000 -0.00112 -0.00023 -0.00135 0.71489 D26 0.01110 0.00001 -0.00059 0.00176 0.00117 0.01228 D27 -3.08193 0.00001 -0.00073 0.00142 0.00069 -3.08124 D28 -0.00882 -0.00002 0.00037 -0.00060 -0.00023 -0.00905 D29 -3.14054 -0.00001 0.00023 -0.00068 -0.00045 -3.14099 D30 1.13946 0.00008 0.00309 -0.00101 0.00208 1.14153 D31 -0.98771 0.00005 0.00282 -0.00119 0.00163 -0.98608 D32 -3.05370 -0.00001 0.00385 -0.00291 0.00095 -3.05275 D33 -3.04192 0.00005 0.00221 0.00024 0.00245 -3.03948 D34 1.11409 0.00003 0.00194 0.00006 0.00200 1.11609 D35 -0.95190 -0.00004 0.00297 -0.00166 0.00132 -0.95058 D36 -0.95583 0.00005 0.00186 0.00063 0.00250 -0.95333 D37 -3.08300 0.00002 0.00160 0.00045 0.00205 -3.08095 D38 1.13420 -0.00004 0.00263 -0.00127 0.00137 1.13556 D39 -0.02561 0.00003 -0.00035 -0.00110 -0.00146 -0.02707 D40 -3.13371 0.00006 0.00148 -0.00300 -0.00152 -3.13523 D41 2.02318 0.00008 0.00024 -0.00156 -0.00132 2.02186 D42 -1.08492 0.00011 0.00208 -0.00346 -0.00138 -1.08630 D43 -2.16686 -0.00000 -0.00003 -0.00102 -0.00105 -2.16790 D44 1.00823 0.00003 0.00180 -0.00291 -0.00111 1.00712 D45 0.11464 -0.00001 0.00169 -0.00233 -0.00064 0.11399 D46 -3.03307 -0.00003 0.00232 -0.00307 -0.00075 -3.03382 D47 -1.90027 -0.00001 0.00040 -0.00008 0.00032 -1.89995 D48 1.23521 -0.00003 0.00103 -0.00082 0.00021 1.23541 D49 2.26410 0.00008 0.00142 -0.00186 -0.00044 2.26366 D50 -0.88361 0.00007 0.00205 -0.00260 -0.00055 -0.88416 D51 -3.12393 0.00000 0.00081 -0.00067 0.00015 -3.12378 D52 -0.02962 0.00003 -0.00177 0.00182 0.00006 -0.02957 D53 -0.01390 -0.00002 -0.00097 0.00119 0.00022 -0.01368 D54 3.08040 0.00001 -0.00355 0.00368 0.00012 3.08053 D55 0.04676 0.00013 -0.00432 0.00519 0.00088 0.04764 D56 -3.12931 -0.00002 -0.00058 -0.00026 -0.00083 -3.13014 D57 -3.06231 0.00016 -0.00256 0.00337 0.00081 -3.06150 D58 0.04481 0.00001 0.00118 -0.00208 -0.00091 0.04390 D59 3.13614 0.00004 0.00004 0.00048 0.00053 3.13667 D60 -0.03539 0.00001 0.00047 0.00001 0.00048 -0.03491 D61 0.03975 0.00001 0.00249 -0.00188 0.00061 0.04036 D62 -3.13177 -0.00002 0.00291 -0.00235 0.00056 -3.13122 D63 -3.11501 -0.00001 0.00027 -0.00085 -0.00058 -3.11559 D64 0.05959 -0.00003 0.00061 -0.00136 -0.00075 0.05884 D65 0.05699 0.00003 -0.00017 -0.00034 -0.00052 0.05647 D66 -3.05160 0.00001 0.00017 -0.00086 -0.00069 -3.05228 D67 -0.02655 -0.00004 0.00031 -0.00044 -0.00013 -0.02668 D68 3.08065 -0.00002 -0.00004 0.00008 0.00004 3.08069 D69 3.08235 -0.00013 0.00290 -0.00380 -0.00088 3.08146 D70 -0.02412 0.00001 -0.00084 0.00170 0.00086 -0.02327 D71 0.05838 -0.00001 -0.00018 -0.00080 -0.00098 0.05741 D72 -3.13857 -0.00002 0.00001 -0.00045 -0.00044 -3.13901 D73 -3.07718 0.00001 -0.00080 -0.00007 -0.00087 -3.07805 D74 0.00905 -0.00000 -0.00061 0.00028 -0.00033 0.00872 D75 0.00242 0.00002 0.00002 -0.00090 -0.00088 0.00153 D76 3.13368 0.00001 0.00016 -0.00081 -0.00065 3.13304 D77 -3.13209 0.00001 0.00013 -0.00020 -0.00008 -3.13217 D78 -0.00082 0.00000 0.00027 -0.00011 0.00016 -0.00066 D79 -3.02324 -0.00003 -0.00097 -0.00063 -0.00160 -3.02484 D80 0.11682 -0.00003 -0.00074 -0.00086 -0.00160 0.11521 D81 0.12937 -0.00002 -0.00113 -0.00072 -0.00185 0.12752 D82 -3.01376 -0.00002 -0.00091 -0.00095 -0.00185 -3.01561 D83 3.14115 -0.00001 0.00051 -0.00048 0.00003 3.14118 D84 0.00771 -0.00001 0.00063 -0.00067 -0.00004 0.00767 D85 0.00109 -0.00000 0.00029 -0.00025 0.00003 0.00113 D86 -3.13235 -0.00000 0.00041 -0.00044 -0.00004 -3.13239 D87 3.14066 0.00000 -0.00045 0.00043 -0.00002 3.14064 D88 0.00190 0.00001 -0.00061 0.00058 -0.00003 0.00187 D89 -0.00243 0.00000 -0.00023 0.00020 -0.00002 -0.00246 D90 -3.14119 0.00000 -0.00039 0.00035 -0.00004 -3.14123 D91 0.00056 0.00000 -0.00013 0.00013 -0.00000 0.00056 D92 -3.13900 0.00000 -0.00004 -0.00001 -0.00005 -3.13905 D93 3.13420 0.00000 -0.00025 0.00031 0.00007 3.13427 D94 -0.00536 0.00000 -0.00016 0.00018 0.00002 -0.00534 D95 -0.00091 0.00000 -0.00009 0.00005 -0.00004 -0.00095 D96 3.14090 0.00000 -0.00009 0.00003 -0.00006 3.14084 D97 3.13865 0.00000 -0.00018 0.00019 0.00001 3.13866 D98 -0.00272 0.00000 -0.00018 0.00016 -0.00001 -0.00273 D99 -0.00041 -0.00000 0.00015 -0.00010 0.00005 -0.00036 D100 3.14067 0.00000 0.00017 -0.00010 0.00007 3.14073 D101 3.14096 -0.00000 0.00014 -0.00008 0.00007 3.14103 D102 -0.00115 -0.00000 0.00017 -0.00008 0.00009 -0.00106 D103 0.00209 0.00000 0.00002 -0.00003 -0.00001 0.00208 D104 3.14084 0.00000 0.00018 -0.00018 -0.00000 3.14084 D105 -3.13898 -0.00000 -0.00001 -0.00003 -0.00004 -3.13902 D106 -0.00023 -0.00000 0.00015 -0.00018 -0.00002 -0.00026 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.033825 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-1.654189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111214 5.353381 7.709447 2 9 0 -0.397281 7.469487 1.394917 3 9 0 2.906828 10.180905 4.795242 4 8 0 2.644776 5.929635 5.018090 5 1 0 1.709792 5.731790 4.879579 6 7 0 5.319432 6.019305 1.712761 7 7 0 4.970567 8.094155 2.538606 8 7 0 4.766207 7.155556 3.504908 9 7 0 1.847653 7.740602 8.744620 10 7 0 -0.000193 9.104473 16.007570 11 6 0 5.298112 7.363997 1.488155 12 6 0 4.979074 5.926931 2.987565 13 6 0 4.372255 7.530906 4.849129 14 6 0 2.843455 7.331288 5.104765 15 6 0 1.971837 8.120026 4.072983 16 6 0 1.143728 7.428889 3.179152 17 6 0 0.403178 8.160955 2.266046 18 6 0 0.415000 9.551220 2.224666 19 6 0 1.252955 10.255612 3.089846 20 6 0 2.000563 9.512601 3.962658 21 6 0 2.492550 7.850127 6.455520 22 6 0 2.146562 7.134886 7.576991 23 6 0 1.711849 5.515748 9.331962 24 6 0 1.610802 6.874001 9.726438 25 6 0 1.265408 7.336458 11.082485 26 6 0 1.150393 6.437640 12.153502 27 6 0 0.824948 6.889849 13.423928 28 6 0 0.607954 8.257836 13.641052 29 6 0 0.720977 9.165664 12.576472 30 6 0 1.048011 8.704572 11.311449 31 6 0 0.271381 8.728482 14.948656 32 1 0 5.534779 7.812154 0.534977 33 1 0 4.877997 5.022208 3.565110 34 1 0 1.089660 6.349474 3.142352 35 1 0 -0.259201 10.051563 1.533104 36 1 0 2.513960 8.925564 6.585438 37 1 0 1.557374 4.638930 9.942731 38 1 0 1.320046 5.378268 12.011647 39 1 0 0.740540 6.189994 14.245145 40 1 0 0.552450 10.221609 12.745021 41 1 0 1.135078 9.401834 10.489152 42 1 0 4.649229 8.570285 4.995955 43 1 0 4.913102 6.907139 5.561211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.116442 0.000000 3 F 5.694786 5.461788 0.000000 4 O 2.803598 4.975202 4.265164 0.000000 5 H 2.883138 4.427439 4.608105 0.965673 0.000000 6 N 6.833474 5.906341 5.713252 4.252884 4.810499 7 N 6.513474 5.523769 3.702154 4.030172 4.657636 8 N 5.289137 5.586791 3.778225 2.879769 3.641223 9 N 2.615315 7.689693 4.761777 4.219246 4.358082 10 N 9.348132 14.709197 11.632961 11.740703 11.752924 11 C 7.273471 5.697134 4.958834 4.643062 5.200183 12 C 5.554255 5.815600 5.065391 3.093862 3.782327 13 C 4.246804 5.889298 3.028675 2.361525 3.213480 14 C 3.351517 4.927924 2.867077 1.418315 1.973397 15 C 4.571392 3.634275 2.375518 2.478686 2.534351 16 C 5.076154 2.357934 3.646074 2.807597 2.468203 17 C 6.358496 1.370302 4.092101 4.192528 3.799820 18 C 7.112089 2.383672 3.635047 5.088319 4.828363 19 C 6.790375 3.654936 2.376816 4.936534 4.886390 20 C 5.599088 4.064144 1.400408 3.790328 3.901259 21 C 2.819839 5.840009 2.891483 2.403678 2.753843 22 C 1.786773 6.693365 4.194563 2.872076 3.071722 23 C 1.678812 8.441695 6.616153 4.432961 4.457622 24 C 2.575063 8.590765 6.077169 4.912176 4.980611 25 C 4.003170 9.830117 7.093276 6.376417 6.422498 26 C 4.674229 10.918203 8.440444 7.307897 7.329469 27 C 6.055618 12.104831 9.466758 8.654011 8.667754 28 C 6.773447 12.312588 9.339774 9.161039 9.184681 29 C 6.336734 11.364624 8.145931 8.444052 8.485953 30 C 5.033418 10.097124 6.935108 7.060899 7.116483 31 C 8.196489 13.628500 10.589945 10.586911 10.603560 32 H 8.321021 6.003854 5.537776 5.656351 6.150936 33 H 4.994026 6.207050 5.657816 2.814578 3.502693 34 H 4.784781 2.553224 4.551264 2.472457 1.945264 35 H 8.114123 2.589455 4.547749 6.129315 5.808293 36 H 3.766443 6.126744 2.221492 3.383678 3.709020 37 H 2.409302 9.214003 7.683173 5.205809 5.181996 38 H 4.374414 10.956157 8.812474 7.139241 7.151453 39 H 6.730083 12.963799 10.484314 9.425096 9.426729 40 H 7.175402 11.717552 8.291185 9.083189 9.130339 41 H 5.006953 9.422696 6.013873 6.653411 6.728063 42 H 4.914573 6.296546 2.381248 3.315321 4.087895 43 H 3.857417 6.773065 3.915276 2.528991 3.479549 6 7 8 9 10 6 N 0.000000 7 N 2.260250 0.000000 8 N 2.192924 1.362524 0.000000 9 N 8.028895 6.956451 6.026178 0.000000 10 N 15.561434 14.392435 13.521590 7.617422 0.000000 11 C 1.363487 1.320555 2.096107 8.043867 15.553607 12 C 1.322688 2.213255 1.349991 6.799918 14.297216 13 C 3.608170 2.452294 1.450178 4.646766 12.087399 14 C 4.399710 3.419319 2.507469 3.795749 11.406212 15 C 4.603267 3.368585 3.010219 4.688665 12.136408 16 C 4.644753 3.936695 3.647353 5.618462 12.987857 17 C 5.390949 4.576002 4.645603 6.650950 13.779783 18 C 6.065469 4.793201 5.129447 6.916692 13.796391 19 C 6.031492 4.335482 4.703783 6.217348 13.029316 20 C 5.317898 3.586200 3.662511 5.102012 12.216771 21 C 5.816952 4.641372 3.789203 2.380729 9.951322 22 C 6.760238 5.854957 4.841986 1.348924 8.919781 23 C 8.445143 7.963486 6.780312 2.305078 7.770056 24 C 8.871497 8.027560 6.981640 1.330812 6.857326 25 C 10.293771 9.343456 8.349131 2.442939 5.383687 26 C 11.250110 10.477786 9.401473 3.715421 4.825938 27 C 12.574167 11.710113 10.676661 4.864733 3.501517 28 C 13.018954 11.929941 11.011244 5.077344 2.585932 29 C 12.209241 10.952894 10.133987 4.240670 3.506603 30 C 10.843916 9.629217 8.784447 2.856094 4.828271 31 C 14.422599 13.285106 12.395036 6.476928 1.156037 32 H 2.155889 2.100569 3.137247 8.999904 16.483542 33 H 2.149480 3.240237 2.137123 6.587866 13.974134 34 H 4.477021 4.297658 3.781298 5.821958 13.201955 35 H 6.885675 5.673884 6.126141 7.860366 14.507730 36 H 6.329296 4.806558 4.206567 2.551504 9.753438 37 H 9.153738 8.854916 7.620733 3.337679 7.690862 38 H 11.066756 10.509084 9.348764 4.066012 5.620945 39 H 13.343764 12.592141 11.510473 5.821156 3.485544 40 H 12.731624 11.323282 10.608304 4.882228 3.492511 41 H 10.294434 8.923687 8.185996 2.512140 5.641826 42 H 4.211417 2.523593 2.058729 4.752861 11.964871 43 H 3.970380 3.247838 2.076456 4.497303 11.751390 11 12 13 14 15 11 C 0.000000 12 C 2.101232 0.000000 13 C 3.490160 2.531084 0.000000 14 C 4.371073 3.318979 1.562827 0.000000 15 C 4.279839 3.877018 2.590651 1.564097 0.000000 16 C 4.485821 4.123404 3.636292 2.570327 1.400845 17 C 5.020024 5.142983 4.777327 3.834269 2.393196 18 C 5.401035 5.877776 5.160363 4.372694 2.808617 19 C 5.223998 5.712435 4.499904 3.891177 2.458471 20 C 4.649032 4.762285 3.215256 2.602498 1.397234 21 C 5.725576 4.680619 2.493128 1.488915 2.453664 22 C 6.859933 5.526763 3.542848 2.576070 3.644050 23 C 8.820579 7.148090 5.588775 4.737712 5.874242 24 C 9.039118 7.593063 5.643163 4.805040 5.800386 25 C 10.407431 9.016973 6.967426 6.182507 7.088451 26 C 11.480912 9.946558 8.057884 7.304092 8.294576 27 C 12.755261 11.273937 9.301694 8.571915 9.500993 28 C 13.057160 11.748897 9.591470 8.872663 9.665770 29 C 12.130414 10.980342 8.701499 7.980993 8.658368 30 C 10.786918 9.615383 7.361363 6.605487 7.320556 31 C 14.433119 13.155940 10.965938 10.269854 11.024610 32 H 1.079540 3.142939 4.476883 5.325169 5.030590 33 H 3.158198 1.078099 2.863223 3.441184 4.277870 34 H 4.634296 3.915360 3.883852 2.809060 2.186130 35 H 6.173230 6.824044 6.228975 5.457392 3.893501 36 H 6.014340 5.292756 2.900534 2.200607 2.693551 37 H 9.638411 7.857564 6.498604 5.684075 6.836940 38 H 11.424186 9.753132 8.077840 7.337581 8.424041 39 H 13.597446 12.031936 10.162308 9.448352 10.426600 40 H 12.546087 11.543275 9.174743 8.483877 9.035240 41 H 10.124307 9.117295 6.766797 6.016423 6.596243 42 H 3.765746 3.336128 1.085625 2.192663 2.867584 43 H 4.116641 2.754780 1.090257 2.161409 3.512401 16 17 18 19 20 16 C 0.000000 17 C 1.384954 0.000000 18 C 2.438519 1.390931 0.000000 19 C 2.830242 2.405901 1.395304 0.000000 20 C 2.385351 2.693897 2.352895 1.368497 0.000000 21 C 3.568101 4.691884 5.010993 4.318647 3.036483 22 C 4.520299 5.683163 6.122447 5.538224 4.328770 23 C 6.468380 7.657474 8.275294 7.851172 6.699822 24 C 6.587337 7.666293 8.054441 7.457056 6.351006 25 C 7.904810 8.896787 9.170022 8.509047 7.481175 26 C 9.028930 10.064290 10.431537 9.835511 8.790228 27 C 10.263899 11.237968 11.518438 10.876801 9.888202 28 C 10.508357 11.377262 11.491037 10.758024 9.858251 29 C 9.565810 10.364136 10.363501 9.563841 8.715245 30 C 8.232301 9.084638 9.148068 8.369139 7.454193 31 C 11.873127 12.695986 12.751370 11.996957 11.148859 32 H 5.140027 5.426932 5.664939 5.552645 5.208762 33 H 4.459354 5.618122 6.498236 6.383990 5.348018 34 H 1.081395 2.126178 3.398306 3.909903 3.392347 35 H 3.399427 2.133155 1.087727 2.179839 3.361510 36 H 3.964890 4.867974 4.879898 3.946938 2.736268 37 H 7.328095 8.524571 9.219768 8.865766 7.727248 38 H 9.069129 10.176480 10.677904 10.168162 9.074252 39 H 11.142424 12.144847 12.485821 11.884128 10.879196 40 H 9.982722 10.680707 10.542589 9.680612 8.929145 41 H 7.571571 8.348349 8.297141 7.449333 6.584562 42 H 4.109999 5.064474 5.154703 4.243613 2.995178 43 H 4.489388 5.724472 6.193271 5.542256 4.222166 21 22 23 24 25 21 C 0.000000 22 C 1.374400 0.000000 23 C 3.785860 2.427036 0.000000 24 C 3.525508 2.230521 1.417982 0.000000 25 C 4.814409 3.620159 2.564883 1.473779 0.000000 26 C 6.021919 4.735289 3.020961 2.508591 1.402919 27 C 7.229229 5.999448 4.406692 3.780113 2.424010 28 C 7.439745 6.356191 5.225503 4.271405 2.797758 29 C 6.506547 5.581322 4.983027 3.763801 2.423716 30 C 5.137783 4.197250 3.811515 2.485957 1.404073 31 C 8.822611 7.771570 6.629016 5.701290 4.227659 32 H 6.656533 7.844021 9.862820 10.037962 11.388755 33 H 4.694886 5.293329 6.597321 7.215654 8.655488 34 H 3.898351 4.626006 6.276423 6.625474 8.003170 35 H 6.053811 7.129044 9.234763 8.984683 10.044247 36 H 1.083467 2.079588 4.451249 3.858819 4.930271 37 H 4.831871 3.489078 1.079682 2.246148 2.942948 38 H 6.193174 4.840972 2.711665 2.746623 2.168141 39 H 8.154989 6.879971 5.053456 4.652304 3.404745 40 H 6.996123 6.227165 5.927757 4.630165 3.405353 41 H 4.529980 3.826596 4.095536 2.682906 2.152860 42 H 2.701892 3.871105 6.062948 5.872553 7.072370 43 H 2.747379 3.430595 5.138341 5.315581 6.631324 26 27 28 29 30 26 C 0.000000 27 C 1.387224 0.000000 28 C 2.412500 1.402004 0.000000 29 C 2.793818 2.430705 1.403659 0.000000 30 C 2.420437 2.793840 2.412524 1.385583 0.000000 31 C 3.719341 2.451897 1.429901 2.453675 3.719274 32 H 12.494089 13.753481 14.008621 13.038492 11.707257 33 H 9.468841 10.821810 11.411711 10.754240 9.393315 34 H 9.011786 10.299169 10.681600 9.852384 8.501903 35 H 11.306647 12.351661 12.270771 11.122120 9.956868 36 H 6.249194 7.332247 7.338966 6.258189 4.953083 37 H 2.878976 4.209729 5.260747 5.303534 4.319986 38 H 1.082208 2.127095 3.384367 3.875858 3.410069 39 H 2.145758 1.082275 2.158350 3.411666 3.876108 40 H 3.876319 3.411128 2.159250 1.082511 2.145253 41 H 3.399521 3.875456 3.394270 2.141065 1.081632 42 H 8.247454 9.406366 9.548153 8.558614 7.271332 43 H 7.605046 8.862033 9.254324 8.478723 7.157859 31 32 33 34 35 31 C 0.000000 32 H 15.371960 0.000000 33 H 12.827411 4.170956 0.000000 34 H 12.071374 5.356951 4.036317 0.000000 35 H 13.491075 6.291376 7.470894 4.256121 0.000000 36 H 8.660913 6.853693 5.472406 4.529868 5.872340 37 H 6.590713 10.695557 7.200520 7.027792 10.164564 38 H 4.577078 12.466024 9.172229 8.925285 11.581605 39 H 2.675623 14.614542 11.512837 11.109425 13.323182 40 H 2.676646 13.405755 11.402407 10.367896 11.242543 41 H 4.592009 10.998639 9.007382 7.955780 9.087187 42 H 10.874136 4.610780 3.832558 4.586761 6.186938 43 H 10.629534 5.144761 2.745653 4.558572 7.270885 36 37 38 39 40 36 H 0.000000 37 H 5.528264 0.000000 38 H 6.591850 2.209833 0.000000 39 H 8.324631 4.645835 2.446065 0.000000 40 H 6.593006 6.326848 4.958325 4.305772 0.000000 41 H 4.167390 4.812709 4.305959 4.957727 2.469905 42 H 2.685526 7.034608 8.395973 10.319454 8.919557 43 H 3.298327 5.966859 7.540267 9.661019 9.033722 41 42 43 41 H 0.000000 42 H 6.573883 0.000000 43 H 6.691904 1.776288 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): 0.3071077 0.0580194 0.0547457 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 2788.5778617723 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= 0.000944 0.000001 -0.000648 Rot= 1.000000 -0.000031 -0.000012 -0.000059 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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 948 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2525 1717. Error on total polarization charges = 0.02554 SCF Done: E(RB3LYP) = -1755.13414436 A.U. after 15 cycles NFock= 15 Conv=0.84D-09 -V/T= 2.0034 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 0.000050758 0.000086876 0.000303620 2 9 -0.000022670 -0.000069056 -0.000001962 3 9 0.000041704 -0.000041859 -0.000143847 4 8 -0.000064901 -0.000221205 0.000137357 5 1 0.000015882 -0.000001691 -0.000097696 6 7 0.000065220 -0.000149374 -0.000122922 7 7 0.000001792 0.000053669 0.000011759 8 7 0.000016746 0.000029717 -0.000137203 9 7 0.000067770 -0.000042918 -0.000258339 10 7 -0.000050495 0.000227199 0.000050903 11 6 -0.000063182 0.000032148 0.000125104 12 6 -0.000028377 0.000069147 0.000014582 13 6 -0.000064452 0.000009811 0.000077344 14 6 -0.000119992 0.000122283 0.000014248 15 6 -0.000010620 -0.000092825 0.000000377 16 6 0.000116514 0.000144189 0.000000941 17 6 -0.000087336 -0.000084013 -0.000196622 18 6 0.000038391 0.000049485 0.000094501 19 6 0.000057759 0.000152832 0.000092035 20 6 -0.000025811 0.000104268 -0.000015641 21 6 0.000079147 -0.000120529 -0.000064628 22 6 -0.000052562 0.000041845 -0.000043154 23 6 -0.000061752 0.000052162 -0.000164082 24 6 0.000028212 -0.000189196 0.000258470 25 6 -0.000023245 0.000090366 0.000036144 26 6 0.000015307 -0.000100557 -0.000048112 27 6 -0.000027344 -0.000031058 0.000193994 28 6 -0.000018698 0.000167518 -0.000093928 29 6 -0.000014712 0.000089799 0.000002270 30 6 0.000043684 -0.000045703 -0.000060262 31 6 0.000091185 -0.000461552 -0.000012728 32 1 -0.000014085 -0.000025584 0.000026543 33 1 0.000013716 0.000059285 -0.000000088 34 1 -0.000021994 0.000060516 0.000022671 35 1 -0.000010856 -0.000062718 -0.000000832 36 1 0.000002481 -0.000021072 0.000003362 37 1 -0.000007558 -0.000000172 -0.000031789 38 1 -0.000028449 0.000071728 0.000024759 39 1 0.000004932 0.000023081 -0.000038504 40 1 0.000017096 -0.000044955 -0.000018012 41 1 -0.000008543 0.000001664 0.000024391 42 1 0.000059141 0.000023327 0.000020017 43 1 0.000000197 0.000043124 0.000014962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461552 RMS 0.000095216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441156 RMS 0.000069658 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 3 2 4 5 6 7 8 DE= -1.02D-05 DEPred=-1.65D-05 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 6.8476D-01 6.7478D-02 Trust test= 6.15D-01 RLast= 2.25D-02 DXMaxT set to 4.07D-01 ITU= 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00659 0.00846 0.01022 0.01085 Eigenvalues --- 0.01178 0.01443 0.01512 0.01610 0.01687 Eigenvalues --- 0.01725 0.01757 0.01775 0.01971 0.02049 Eigenvalues --- 0.02055 0.02107 0.02115 0.02121 0.02123 Eigenvalues --- 0.02156 0.02157 0.02160 0.02188 0.02192 Eigenvalues --- 0.02195 0.02231 0.02247 0.02284 0.02305 Eigenvalues --- 0.02396 0.02438 0.02480 0.02498 0.03188 Eigenvalues --- 0.04045 0.04684 0.05461 0.06600 0.07027 Eigenvalues --- 0.07633 0.08574 0.09451 0.12160 0.12858 Eigenvalues --- 0.15780 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16009 0.16038 0.16045 Eigenvalues --- 0.16124 0.17404 0.19836 0.21817 0.22042 Eigenvalues --- 0.22142 0.22659 0.22982 0.23603 0.23690 Eigenvalues --- 0.23774 0.24044 0.24431 0.24909 0.24988 Eigenvalues --- 0.24998 0.25010 0.25101 0.25306 0.25773 Eigenvalues --- 0.26051 0.26453 0.26995 0.27778 0.31516 Eigenvalues --- 0.33426 0.34310 0.34615 0.35124 0.35172 Eigenvalues --- 0.35323 0.35520 0.35543 0.35569 0.35690 Eigenvalues --- 0.35746 0.35868 0.36033 0.36120 0.36207 Eigenvalues --- 0.38502 0.40806 0.41003 0.41417 0.41608 Eigenvalues --- 0.42201 0.42885 0.43960 0.45166 0.45235 Eigenvalues --- 0.45541 0.46081 0.46447 0.46634 0.47646 Eigenvalues --- 0.48093 0.48676 0.49133 0.50669 0.51593 Eigenvalues --- 0.52750 0.53396 0.54172 0.54227 0.54980 Eigenvalues --- 0.59036 0.62592 1.30797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-7.81681652D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87030 0.10693 0.14675 -0.03650 -0.08748 Iteration 1 RMS(Cart)= 0.00403091 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37651 -0.00003 0.00059 -0.00056 0.00003 3.37654 R2 3.17249 -0.00014 0.00081 -0.00113 -0.00032 3.17217 R3 2.58950 0.00005 -0.00049 0.00053 0.00005 2.58954 R4 2.64639 -0.00008 -0.00003 0.00015 0.00012 2.64651 R5 1.82486 -0.00000 0.00002 -0.00004 -0.00003 1.82483 R6 2.68023 0.00023 0.00026 0.00015 0.00041 2.68064 R7 2.57662 0.00005 -0.00007 0.00015 0.00008 2.57669 R8 2.49952 0.00002 0.00002 -0.00013 -0.00011 2.49940 R9 2.57480 -0.00006 0.00032 -0.00050 -0.00017 2.57463 R10 2.49549 -0.00001 -0.00002 -0.00000 -0.00002 2.49547 R11 2.55111 -0.00004 0.00011 -0.00008 0.00003 2.55114 R12 2.74044 0.00005 -0.00022 0.00022 0.00001 2.74045 R13 2.54910 -0.00005 -0.00008 0.00007 -0.00001 2.54908 R14 2.51487 0.00025 -0.00006 0.00026 0.00020 2.51507 R15 2.18459 0.00013 -0.00008 0.00014 0.00006 2.18466 R16 2.04003 -0.00004 0.00015 -0.00025 -0.00010 2.03993 R17 2.03731 -0.00005 0.00011 -0.00021 -0.00010 2.03721 R18 2.95331 0.00001 -0.00023 0.00029 0.00006 2.95338 R19 2.05153 0.00004 0.00011 -0.00007 0.00003 2.05157 R20 2.06029 -0.00001 0.00012 -0.00015 -0.00003 2.06026 R21 2.95571 0.00013 -0.00098 0.00110 0.00012 2.95583 R22 2.81364 -0.00002 0.00013 -0.00002 0.00011 2.81375 R23 2.64721 -0.00007 0.00014 -0.00025 -0.00011 2.64711 R24 2.64039 0.00012 -0.00052 0.00068 0.00017 2.64056 R25 2.61718 0.00001 0.00019 -0.00018 0.00000 2.61719 R26 2.04354 -0.00006 0.00011 -0.00021 -0.00010 2.04344 R27 2.62848 0.00007 0.00001 0.00007 0.00008 2.62856 R28 2.63674 0.00011 -0.00052 0.00068 0.00016 2.63690 R29 2.05551 -0.00002 0.00004 -0.00010 -0.00006 2.05544 R30 2.58608 0.00000 -0.00035 0.00024 -0.00011 2.58598 R31 2.59724 0.00011 -0.00001 0.00008 0.00007 2.59731 R32 2.04746 -0.00002 0.00009 -0.00010 -0.00001 2.04744 R33 2.67960 -0.00008 -0.00023 0.00017 -0.00005 2.67954 R34 2.04030 -0.00002 0.00004 -0.00008 -0.00004 2.04027 R35 2.78504 0.00006 -0.00007 0.00021 0.00014 2.78518 R36 2.65113 0.00006 -0.00009 0.00017 0.00008 2.65121 R37 2.65331 -0.00004 0.00001 -0.00002 -0.00001 2.65330 R38 2.62147 0.00005 -0.00004 0.00010 0.00006 2.62154 R39 2.04508 -0.00008 0.00018 -0.00033 -0.00015 2.04493 R40 2.64940 -0.00003 0.00000 -0.00004 -0.00003 2.64937 R41 2.04520 -0.00005 0.00013 -0.00021 -0.00008 2.04512 R42 2.65253 0.00005 -0.00006 0.00013 0.00007 2.65260 R43 2.70212 -0.00005 0.00008 -0.00017 -0.00009 2.70203 R44 2.61837 0.00002 0.00003 -0.00004 -0.00001 2.61836 R45 2.04565 -0.00005 0.00012 -0.00020 -0.00008 2.04557 R46 2.04399 -0.00002 0.00008 -0.00011 -0.00004 2.04395 A1 1.55072 0.00014 -0.00026 0.00059 0.00032 1.55104 A2 1.92502 0.00001 -0.00015 0.00020 0.00005 1.92507 A3 1.79632 -0.00014 0.00093 -0.00153 -0.00060 1.79572 A4 1.79308 -0.00007 0.00098 -0.00149 -0.00051 1.79257 A5 1.90870 0.00003 -0.00054 0.00072 0.00018 1.90888 A6 2.11745 0.00000 0.00008 -0.00019 -0.00010 2.11734 A7 2.25701 -0.00003 0.00045 -0.00053 -0.00008 2.25693 A8 1.96669 0.00013 -0.00008 0.00055 0.00046 1.96715 A9 2.00219 0.00011 -0.00114 0.00181 0.00067 2.00286 A10 2.15488 -0.00006 0.00057 -0.00093 -0.00036 2.15451 A11 2.12609 -0.00004 0.00057 -0.00088 -0.00031 2.12578 A12 1.92449 0.00007 -0.00023 0.00049 0.00026 1.92474 A13 2.21311 -0.00000 0.00011 -0.00017 -0.00006 2.21305 A14 2.14559 -0.00006 0.00013 -0.00033 -0.00020 2.14539 A15 1.96525 -0.00003 0.00024 -0.00033 -0.00009 1.96516 A16 1.87954 -0.00002 -0.00032 0.00017 -0.00015 1.87939 A17 1.89923 0.00004 0.00057 -0.00033 0.00024 1.89947 A18 1.92809 0.00002 -0.00054 0.00061 0.00006 1.92815 A19 1.88111 0.00002 -0.00003 0.00020 0.00017 1.88128 A20 1.91013 -0.00003 0.00012 -0.00034 -0.00022 1.90991 A21 1.82685 0.00013 0.00052 -0.00025 0.00027 1.82712 A22 1.96057 0.00001 0.00010 0.00053 0.00063 1.96120 A23 1.94636 -0.00006 0.00014 -0.00022 -0.00008 1.94629 A24 1.95284 -0.00015 -0.00054 0.00018 -0.00036 1.95248 A25 1.91180 -0.00010 0.00026 -0.00096 -0.00069 1.91111 A26 1.86648 0.00015 -0.00046 0.00064 0.00018 1.86666 A27 2.09618 -0.00001 0.00112 -0.00078 0.00033 2.09651 A28 2.14507 0.00008 -0.00151 0.00146 -0.00005 2.14502 A29 2.04148 -0.00006 0.00037 -0.00066 -0.00029 2.04119 A30 2.06688 0.00013 -0.00006 0.00034 0.00029 2.06716 A31 2.14568 -0.00006 0.00026 -0.00025 0.00001 2.14569 A32 2.06968 -0.00006 -0.00024 -0.00002 -0.00027 2.06941 A33 2.05415 -0.00002 0.00016 -0.00024 -0.00008 2.05407 A34 2.08337 0.00013 -0.00022 0.00056 0.00034 2.08371 A35 2.14528 -0.00011 0.00006 -0.00034 -0.00028 2.14500 A36 2.08432 0.00007 -0.00084 0.00108 0.00025 2.08457 A37 2.06396 -0.00010 0.00063 -0.00099 -0.00036 2.06360 A38 2.13442 0.00003 0.00020 -0.00007 0.00012 2.13454 A39 2.03696 -0.00008 0.00144 -0.00178 -0.00034 2.03662 A40 2.02861 -0.00002 -0.00027 0.00003 -0.00025 2.02837 A41 2.06419 -0.00004 0.00135 -0.00148 -0.00014 2.06405 A42 2.18984 0.00005 -0.00100 0.00134 0.00034 2.19018 A43 2.23730 0.00023 -0.00029 0.00098 0.00068 2.23798 A44 2.03757 -0.00011 0.00004 -0.00048 -0.00044 2.03713 A45 2.00830 -0.00012 0.00026 -0.00050 -0.00024 2.00805 A46 1.95969 -0.00016 0.00013 -0.00063 -0.00050 1.95918 A47 2.19486 0.00021 -0.00026 0.00078 0.00052 2.19538 A48 2.12752 -0.00005 0.00014 -0.00019 -0.00004 2.12748 A49 1.95893 0.00001 -0.00008 0.00012 0.00003 1.95895 A50 2.09696 -0.00003 0.00020 -0.00022 -0.00003 2.09693 A51 2.22728 0.00002 -0.00010 0.00011 0.00001 2.22728 A52 1.98868 -0.00012 0.00032 -0.00061 -0.00029 1.98839 A53 2.11320 0.00005 -0.00031 0.00050 0.00019 2.11339 A54 2.18126 0.00007 -0.00000 0.00010 0.00010 2.18136 A55 2.11836 0.00000 0.00022 -0.00019 0.00003 2.11840 A56 2.08528 -0.00001 -0.00004 -0.00001 -0.00005 2.08523 A57 2.07954 0.00001 -0.00018 0.00019 0.00002 2.07956 A58 2.10543 0.00001 0.00008 -0.00006 0.00002 2.10546 A59 2.11091 0.00001 -0.00011 0.00018 0.00007 2.11099 A60 2.06681 -0.00002 0.00002 -0.00012 -0.00010 2.06671 A61 2.09002 -0.00005 0.00017 -0.00028 -0.00011 2.08991 A62 2.09717 0.00002 0.00003 -0.00000 0.00003 2.09720 A63 2.09599 0.00003 -0.00020 0.00028 0.00008 2.09607 A64 2.09572 0.00005 -0.00031 0.00043 0.00013 2.09585 A65 2.09349 -0.00011 0.00011 -0.00025 -0.00014 2.09335 A66 2.09398 0.00006 0.00019 -0.00018 0.00001 2.09399 A67 2.09003 -0.00001 0.00019 -0.00025 -0.00006 2.08997 A68 2.09470 0.00002 -0.00022 0.00030 0.00008 2.09478 A69 2.09845 -0.00001 0.00002 -0.00005 -0.00002 2.09843 A70 2.10561 -0.00001 0.00003 -0.00003 0.00000 2.10562 A71 2.08483 0.00002 -0.00024 0.00032 0.00008 2.08491 A72 2.09274 -0.00002 0.00021 -0.00029 -0.00008 2.09266 A73 3.13739 0.00044 0.00106 0.00401 0.00507 3.14246 A74 3.14194 -0.00002 -0.00008 -0.00099 -0.00108 3.14087 D1 -0.00954 0.00006 -0.00013 0.00163 0.00150 -0.00804 D2 3.08176 0.00003 0.00013 0.00079 0.00092 3.08269 D3 0.00442 -0.00007 0.00027 -0.00198 -0.00171 0.00270 D4 3.13878 -0.00002 -0.00012 -0.00040 -0.00052 3.13825 D5 -2.82414 0.00006 0.00155 0.00152 0.00307 -2.82107 D6 -0.70159 -0.00003 0.00128 0.00188 0.00316 -0.69843 D7 1.39349 0.00013 0.00086 0.00291 0.00377 1.39726 D8 0.00181 0.00002 -0.00007 0.00028 0.00021 0.00202 D9 3.13584 0.00001 -0.00017 0.00041 0.00025 3.13609 D10 -0.00208 -0.00001 0.00001 -0.00020 -0.00019 -0.00227 D11 -3.14123 0.00001 -0.00046 0.00069 0.00023 -3.14100 D12 -0.00058 0.00001 -0.00009 0.00010 0.00002 -0.00057 D13 -3.13501 0.00001 0.00023 -0.00010 0.00013 -3.13488 D14 -0.00078 -0.00002 0.00010 -0.00024 -0.00014 -0.00092 D15 -3.13495 -0.00001 0.00019 -0.00037 -0.00018 -3.13513 D16 0.00177 0.00000 0.00005 0.00007 0.00012 0.00188 D17 3.14103 -0.00001 0.00050 -0.00078 -0.00028 3.14075 D18 3.13545 -0.00000 -0.00030 0.00029 -0.00001 3.13544 D19 -0.00847 -0.00002 0.00015 -0.00056 -0.00041 -0.00888 D20 1.76337 -0.00003 -0.00121 -0.00027 -0.00148 1.76189 D21 -0.36649 -0.00003 -0.00045 -0.00094 -0.00139 -0.36788 D22 -2.43544 0.00000 -0.00072 -0.00045 -0.00117 -2.43661 D23 -1.36948 -0.00003 -0.00083 -0.00052 -0.00134 -1.37082 D24 2.78384 -0.00002 -0.00007 -0.00119 -0.00125 2.78258 D25 0.71489 0.00000 -0.00034 -0.00070 -0.00103 0.71386 D26 0.01228 -0.00004 -0.00007 -0.00078 -0.00084 0.01144 D27 -3.08124 -0.00001 -0.00030 -0.00001 -0.00031 -3.08155 D28 -0.00905 -0.00001 0.00027 -0.00075 -0.00048 -0.00952 D29 -3.14099 0.00000 0.00007 0.00005 0.00012 -3.14087 D30 1.14153 0.00006 0.00197 0.00187 0.00384 1.14537 D31 -0.98608 0.00005 0.00182 0.00128 0.00310 -0.98299 D32 -3.05275 0.00001 0.00256 0.00099 0.00355 -3.04921 D33 -3.03948 0.00002 0.00133 0.00229 0.00362 -3.03585 D34 1.11609 0.00001 0.00118 0.00170 0.00288 1.11898 D35 -0.95058 -0.00002 0.00192 0.00141 0.00333 -0.94724 D36 -0.95333 0.00001 0.00114 0.00235 0.00349 -0.94985 D37 -3.08095 0.00000 0.00099 0.00176 0.00275 -3.07820 D38 1.13556 -0.00004 0.00173 0.00147 0.00320 1.13876 D39 -0.02707 0.00003 0.00022 0.00123 0.00145 -0.02562 D40 -3.13523 0.00006 0.00131 0.00066 0.00197 -3.13326 D41 2.02186 0.00010 0.00058 0.00140 0.00198 2.02383 D42 -1.08630 0.00013 0.00167 0.00082 0.00250 -1.08380 D43 -2.16790 -0.00001 0.00029 0.00074 0.00103 -2.16687 D44 1.00712 0.00002 0.00138 0.00017 0.00155 1.00867 D45 0.11399 0.00002 0.00084 -0.00024 0.00060 0.11460 D46 -3.03382 0.00000 0.00128 -0.00118 0.00010 -3.03372 D47 -1.89995 -0.00004 -0.00003 0.00077 0.00073 -1.89922 D48 1.23541 -0.00006 0.00040 -0.00017 0.00023 1.23565 D49 2.26366 0.00010 0.00075 0.00071 0.00146 2.26512 D50 -0.88416 0.00008 0.00119 -0.00023 0.00096 -0.88320 D51 -3.12378 -0.00001 0.00043 -0.00053 -0.00009 -3.12387 D52 -0.02957 0.00003 -0.00089 0.00144 0.00056 -0.02901 D53 -0.01368 -0.00003 -0.00063 0.00005 -0.00058 -0.01426 D54 3.08053 -0.00000 -0.00195 0.00202 0.00007 3.08060 D55 0.04764 0.00010 -0.00238 0.00404 0.00167 0.04931 D56 -3.13014 0.00001 -0.00018 0.00036 0.00018 -3.12996 D57 -3.06150 0.00013 -0.00133 0.00349 0.00217 -3.05933 D58 0.04390 0.00004 0.00087 -0.00020 0.00068 0.04458 D59 3.13667 0.00002 0.00001 0.00077 0.00078 3.13745 D60 -0.03491 -0.00000 0.00017 -0.00022 -0.00005 -0.03496 D61 0.04036 -0.00000 0.00127 -0.00112 0.00015 0.04052 D62 -3.13122 -0.00003 0.00142 -0.00211 -0.00068 -3.13190 D63 -3.11559 0.00001 0.00023 -0.00039 -0.00016 -3.11575 D64 0.05884 -0.00002 0.00042 -0.00098 -0.00057 0.05827 D65 0.05647 0.00004 0.00006 0.00063 0.00069 0.05716 D66 -3.05228 0.00001 0.00025 0.00004 0.00029 -3.05200 D67 -0.02668 -0.00003 0.00013 -0.00075 -0.00062 -0.02730 D68 3.08069 -0.00001 -0.00006 -0.00015 -0.00021 3.08048 D69 3.08146 -0.00009 0.00158 -0.00317 -0.00159 3.07988 D70 -0.02327 -0.00001 -0.00062 0.00055 -0.00007 -0.02333 D71 0.05741 0.00002 -0.00009 0.00012 0.00004 0.05744 D72 -3.13901 -0.00002 0.00019 -0.00079 -0.00060 -3.13961 D73 -3.07805 0.00003 -0.00052 0.00105 0.00053 -3.07752 D74 0.00872 -0.00000 -0.00024 0.00014 -0.00010 0.00862 D75 0.00153 0.00006 -0.00038 0.00204 0.00166 0.00319 D76 3.13304 0.00004 -0.00016 0.00120 0.00104 3.13407 D77 -3.13217 0.00001 0.00005 0.00032 0.00036 -3.13180 D78 -0.00066 -0.00001 0.00026 -0.00052 -0.00026 -0.00092 D79 -3.02484 -0.00003 -0.00011 -0.00176 -0.00187 -3.02671 D80 0.11521 -0.00003 -0.00002 -0.00198 -0.00200 0.11321 D81 0.12752 -0.00001 -0.00035 -0.00086 -0.00120 0.12632 D82 -3.01561 -0.00001 -0.00025 -0.00108 -0.00133 -3.01694 D83 3.14118 -0.00001 0.00025 -0.00042 -0.00017 3.14101 D84 0.00767 -0.00001 0.00033 -0.00059 -0.00026 0.00741 D85 0.00113 -0.00000 0.00016 -0.00020 -0.00004 0.00108 D86 -3.13239 -0.00000 0.00024 -0.00037 -0.00014 -3.13252 D87 3.14064 0.00000 -0.00022 0.00035 0.00013 3.14077 D88 0.00187 0.00000 -0.00030 0.00045 0.00015 0.00202 D89 -0.00246 0.00000 -0.00013 0.00013 0.00000 -0.00245 D90 -3.14123 0.00000 -0.00021 0.00023 0.00003 -3.14120 D91 0.00056 0.00000 -0.00007 0.00013 0.00006 0.00062 D92 -3.13905 0.00000 -0.00001 0.00001 -0.00000 -3.13905 D93 3.13427 0.00000 -0.00015 0.00030 0.00015 3.13442 D94 -0.00534 0.00000 -0.00009 0.00018 0.00009 -0.00525 D95 -0.00095 -0.00000 -0.00004 0.00001 -0.00004 -0.00099 D96 3.14084 0.00000 -0.00003 0.00005 0.00002 3.14086 D97 3.13866 0.00000 -0.00010 0.00013 0.00003 3.13868 D98 -0.00273 0.00000 -0.00009 0.00017 0.00008 -0.00265 D99 -0.00036 -0.00000 0.00007 -0.00007 -0.00000 -0.00036 D100 3.14073 0.00000 0.00008 -0.00000 0.00008 3.14081 D101 3.14103 -0.00000 0.00006 -0.00012 -0.00006 3.14097 D102 -0.00106 0.00000 0.00007 -0.00005 0.00002 -0.00104 D103 0.00208 0.00000 0.00002 0.00000 0.00002 0.00210 D104 3.14084 -0.00000 0.00009 -0.00010 -0.00000 3.14084 D105 -3.13902 -0.00000 0.00001 -0.00007 -0.00006 -3.13908 D106 -0.00026 -0.00000 0.00008 -0.00017 -0.00008 -0.00034 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.023637 0.001800 NO RMS Displacement 0.004031 0.001200 NO Predicted change in Energy=-3.849071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111330 5.350316 7.712108 2 9 0 -0.398678 7.468907 1.395095 3 9 0 2.911768 10.176775 4.792007 4 8 0 2.644186 5.925912 5.017934 5 1 0 1.709779 5.727928 4.875877 6 7 0 5.320140 6.027684 1.709075 7 7 0 4.968896 8.099895 2.541915 8 7 0 4.765781 7.157797 3.504942 9 7 0 1.847180 7.738034 8.744929 10 7 0 0.000186 9.113421 16.005262 11 6 0 5.297023 7.373180 1.489271 12 6 0 4.979926 5.931095 2.983543 13 6 0 4.371478 7.528193 4.850439 14 6 0 2.842516 7.327829 5.104724 15 6 0 1.971862 8.117218 4.072532 16 6 0 1.142922 7.427137 3.178746 17 6 0 0.403230 8.159778 2.265403 18 6 0 0.416829 9.550067 2.223961 19 6 0 1.256170 10.253747 3.088514 20 6 0 2.002713 9.509766 3.961321 21 6 0 2.491205 7.846423 6.455530 22 6 0 2.145739 7.131699 7.577540 23 6 0 1.710466 5.513844 9.333959 24 6 0 1.610335 6.872349 9.727699 25 6 0 1.265179 7.335929 11.083504 26 6 0 1.148048 6.437703 12.154844 27 6 0 0.823063 6.890994 13.425040 28 6 0 0.608632 8.259478 13.641458 29 6 0 0.723746 9.166756 12.576585 30 6 0 1.050338 8.704541 11.311863 31 6 0 0.272584 8.731181 14.948764 32 1 0 5.532886 7.824662 0.537525 33 1 0 4.880130 5.024549 3.558348 34 1 0 1.086992 6.347854 3.142416 35 1 0 -0.256993 10.050887 1.532426 36 1 0 2.512324 8.921901 6.585096 37 1 0 1.555571 4.637468 9.945222 38 1 0 1.315564 5.378003 12.013503 39 1 0 0.737013 6.191636 14.246452 40 1 0 0.557263 10.223059 12.744642 41 1 0 1.139002 9.401365 10.489389 42 1 0 4.648566 8.567018 5.001049 43 1 0 4.912110 6.902022 5.560547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.119917 0.000000 3 F 5.697577 5.461740 0.000000 4 O 2.806033 4.976426 4.265264 0.000000 5 H 2.889297 4.426335 4.609126 0.965658 0.000000 6 N 6.840445 5.905978 5.702602 4.256716 4.811777 7 N 6.515885 5.524870 3.688918 4.032511 4.657837 8 N 5.292763 5.587476 3.769367 2.882334 3.641859 9 N 2.614898 7.690018 4.765123 4.220130 4.362220 10 N 9.348492 14.707838 11.633792 11.741905 11.757869 11 C 7.277658 5.697284 4.945468 4.645814 5.200411 12 C 5.561067 5.815274 5.057036 3.097491 3.783658 13 C 4.247418 5.890441 3.024757 2.361968 3.213446 14 C 3.353154 4.928142 2.866894 1.418533 1.973612 15 C 4.574026 3.634341 2.375466 2.479441 2.534316 16 C 5.079603 2.357899 3.645811 2.808929 2.467568 17 C 6.362175 1.370326 4.092037 4.193861 3.799413 18 C 7.115405 2.383967 3.634879 5.089391 4.828367 19 C 6.793567 3.655341 2.376725 4.937550 4.887071 20 C 5.601894 4.064148 1.400472 3.791032 3.901861 21 C 2.820255 5.839687 2.893911 2.403840 2.755711 22 C 1.786790 6.694056 4.197437 2.872969 3.075648 23 C 1.678641 8.443715 6.619318 4.435054 4.463219 24 C 2.574915 8.592107 6.080626 4.913907 4.985956 25 C 4.003116 9.831142 7.096801 6.378162 6.427905 26 C 4.674209 10.919155 8.444094 7.309983 7.335031 27 C 6.055651 12.105627 9.470390 8.656056 8.673359 28 C 6.773369 12.313126 9.343085 9.162652 9.190031 29 C 6.336697 11.365220 8.149063 8.445375 8.491094 30 C 5.033365 10.097956 6.938365 7.062200 7.121586 31 C 8.196366 13.628861 10.593145 10.588457 10.608869 32 H 8.324907 6.003785 5.522980 5.658966 6.150914 33 H 5.002609 6.206478 5.651707 2.818207 3.504533 34 H 4.788155 2.552862 4.550999 2.473956 1.943466 35 H 8.117437 2.589508 4.547721 6.130337 5.808170 36 H 3.766586 6.125457 2.224731 3.383686 3.710386 37 H 2.409112 9.216334 7.686274 5.208008 5.187595 38 H 4.374473 10.957239 8.816239 7.141669 7.157063 39 H 6.730098 12.964512 10.487965 9.427272 9.432336 40 H 7.175315 11.717994 8.293988 9.084203 9.135204 41 H 5.006966 9.423642 6.016986 6.654410 6.732862 42 H 4.912695 6.299478 2.377284 3.315609 4.088100 43 H 3.857638 6.773242 3.913569 2.527982 3.478820 6 7 8 9 10 6 N 0.000000 7 N 2.260763 0.000000 8 N 2.193082 1.362433 0.000000 9 N 8.030566 6.953664 6.025975 0.000000 10 N 15.562925 14.386697 13.520110 7.616791 0.000000 11 C 1.363527 1.320545 2.095599 8.042332 15.549885 12 C 1.322627 2.213335 1.350005 6.802404 14.300006 13 C 3.608275 2.452149 1.450183 4.645769 12.085166 14 C 4.399935 3.418416 2.507422 3.796058 11.405653 15 C 4.600331 3.365308 3.008094 4.689417 12.135485 16 C 4.644088 3.936525 3.647473 5.619166 12.987259 17 C 5.388073 4.574424 4.644597 6.651851 13.778810 18 C 6.059269 4.788048 5.126134 6.917543 13.794510 19 C 6.023148 4.326914 4.698478 6.218774 13.027672 20 C 5.310633 3.577805 3.657128 5.103541 12.215716 21 C 5.817174 4.638920 3.788650 2.380728 9.950269 22 C 6.762732 5.853643 4.842660 1.348917 8.919480 23 C 8.451783 7.964728 6.783434 2.304922 7.770991 24 C 8.875497 8.026350 6.982910 1.330918 6.857316 25 C 10.297287 9.341301 8.349883 2.443224 5.383623 26 C 11.255601 10.477126 9.403581 3.715799 4.827294 27 C 12.579063 11.708620 10.678228 4.865154 3.503407 28 C 13.021558 11.926325 11.011110 5.077588 2.585922 29 C 12.209970 10.947789 10.132555 4.240865 3.504599 30 C 10.844828 9.624587 8.783219 2.856263 4.826800 31 C 14.424842 13.280955 12.394572 6.477133 1.156070 32 H 2.155672 2.100337 3.136674 8.997412 16.477942 33 H 2.149348 3.240180 2.136978 6.592603 13.980644 34 H 4.480682 4.301095 3.784300 5.822254 13.201603 35 H 6.879083 5.668805 6.122831 7.861110 14.505447 36 H 6.327392 4.801849 4.204459 2.551243 9.751259 37 H 9.161812 8.857096 7.624613 3.337551 7.692689 38 H 11.074292 10.510305 9.352394 4.066440 5.622962 39 H 13.349822 12.591524 11.512796 5.821560 3.489005 40 H 12.730668 11.316624 10.605636 4.882309 3.489022 41 H 10.293568 8.917638 8.183497 2.512235 5.639563 42 H 4.211451 2.523521 2.058635 4.748854 11.958206 43 H 3.970489 3.248117 2.076618 4.498111 11.751994 11 12 13 14 15 11 C 0.000000 12 C 2.100716 0.000000 13 C 3.489715 2.531053 0.000000 14 C 4.370144 3.319457 1.562860 0.000000 15 C 4.275924 3.874723 2.590414 1.564159 0.000000 16 C 4.484841 4.122966 3.637079 2.570578 1.400788 17 C 5.017005 5.140905 4.777897 3.834579 2.393352 18 C 5.393969 5.873310 5.160001 4.372767 2.808629 19 C 5.213803 5.706374 4.498685 3.891348 2.458711 20 C 4.639882 4.756756 3.213753 2.602592 1.397322 21 C 5.723661 4.681549 2.492591 1.488971 2.453921 22 C 6.859731 5.529816 3.542343 2.576583 3.645074 23 C 8.823811 7.154806 5.589323 4.739041 5.876096 24 C 9.039590 7.597614 5.642846 4.806000 5.801838 25 C 10.407039 9.021212 6.966861 6.183354 7.089679 26 C 11.482315 9.952522 8.058164 7.305323 8.295976 27 C 12.755837 11.279440 9.301669 8.573020 9.502251 28 C 13.055351 11.752478 9.590402 8.873220 9.666592 29 C 12.126842 10.982305 8.699665 7.981199 8.658998 30 C 10.783791 9.617410 7.359603 6.605741 7.321343 31 C 14.430769 13.159257 10.964683 10.270300 11.025285 32 H 1.079485 3.142351 4.476381 5.323931 5.026206 33 H 3.157680 1.078047 2.862946 3.442129 4.276332 34 H 4.637730 3.918400 3.885664 2.809424 2.186037 35 H 6.165961 6.819366 6.228639 5.457409 3.893457 36 H 6.010034 5.291990 2.899639 2.200362 2.693064 37 H 9.642909 7.865409 6.499418 5.685481 6.838893 38 H 11.427695 9.760822 8.079073 7.339253 8.425738 39 H 13.599095 12.038410 10.162715 9.449617 10.427913 40 H 12.540754 11.543828 9.172185 8.483696 9.035550 41 H 10.119526 9.117741 6.764276 6.016322 6.596874 42 H 3.765413 3.335899 1.085642 2.192751 2.868659 43 H 4.116483 2.754677 1.090241 2.161552 3.512257 16 17 18 19 20 16 C 0.000000 17 C 1.384956 0.000000 18 C 2.438372 1.390973 0.000000 19 C 2.830316 2.406184 1.395388 0.000000 20 C 2.385164 2.693873 2.352673 1.368440 0.000000 21 C 3.568050 4.692014 5.011149 4.319412 3.037501 22 C 4.521317 5.684372 6.123596 5.539844 4.330438 23 C 6.470660 7.659916 8.277479 7.853575 6.702092 24 C 6.589010 7.668144 8.056098 7.459093 6.353034 25 C 7.906229 8.898347 9.171346 8.510793 7.482981 26 C 9.030467 10.065850 10.432829 9.837287 8.792147 27 C 10.265295 11.239376 11.519542 10.878394 9.889970 28 C 10.509358 11.378346 11.491808 10.759231 9.859601 29 C 9.566679 10.365192 10.364262 9.564963 8.716432 30 C 8.233342 9.085920 9.149109 8.370536 7.455593 31 C 11.873977 12.696897 12.751940 11.997965 11.150042 32 H 5.138663 5.423213 5.656423 5.540605 5.198468 33 H 4.459064 5.616405 6.494764 6.379526 5.344070 34 H 1.081341 2.125971 3.398065 3.909926 3.392173 35 H 3.399147 2.132942 1.087694 2.179959 3.361341 36 H 3.963937 4.867120 4.879056 3.946875 2.736692 37 H 7.330602 8.527261 9.222160 8.868296 7.729573 38 H 9.070925 10.178216 10.679371 10.170145 9.076413 39 H 11.143847 12.146214 12.486867 11.885699 10.880988 40 H 9.983313 10.681540 10.543119 9.681437 8.929997 41 H 7.572522 8.349662 8.298250 7.450721 6.585850 42 H 4.112135 5.066802 5.156180 4.243960 2.995053 43 H 4.489487 5.724502 6.192939 5.541742 4.221663 21 22 23 24 25 21 C 0.000000 22 C 1.374439 0.000000 23 C 3.786269 2.427329 0.000000 24 C 3.525882 2.230943 1.417954 0.000000 25 C 4.814757 3.620619 2.564991 1.473854 0.000000 26 C 6.022520 4.735899 3.021129 2.508717 1.402961 27 C 7.229773 6.000056 4.406923 3.780274 2.424093 28 C 7.439910 6.356547 5.225619 4.271422 2.797701 29 C 6.506497 5.581574 4.983172 3.763840 2.423709 30 C 5.137746 4.197488 3.811616 2.485980 1.404067 31 C 8.822704 7.771872 6.629087 5.701258 4.227553 32 H 6.653952 7.843135 9.865497 10.037560 11.387267 33 H 4.697190 5.298196 6.606350 7.222660 8.662466 34 H 3.897980 4.626627 6.278495 6.626835 8.004306 35 H 6.053859 7.130090 9.236860 8.986241 10.045452 36 H 1.083461 2.079459 4.451301 3.858782 4.930147 37 H 4.832262 3.489328 1.079662 2.246110 2.943077 38 H 6.194053 4.841737 2.711892 2.746791 2.168159 39 H 8.155610 6.880597 5.053672 4.652439 3.404792 40 H 6.995818 6.227256 5.927844 4.630136 3.405296 41 H 4.529716 3.826718 4.095657 2.682955 2.152886 42 H 2.699810 3.868150 6.060397 5.868898 7.068178 43 H 2.748393 3.431300 5.139669 5.316743 6.632604 26 27 28 29 30 26 C 0.000000 27 C 1.387258 0.000000 28 C 2.412438 1.401987 0.000000 29 C 2.793855 2.430809 1.403695 0.000000 30 C 2.420479 2.793944 2.412509 1.385578 0.000000 31 C 3.719202 2.451745 1.429853 2.453672 3.719228 32 H 12.494501 13.752898 14.005371 13.033342 11.702725 33 H 9.477615 10.830282 11.418388 10.759275 9.398225 34 H 9.013083 10.300340 10.682370 9.853004 8.502657 35 H 11.307741 12.352559 12.271394 11.122814 9.957869 36 H 6.249367 7.332327 7.338603 6.257548 4.952471 37 H 2.879123 4.209997 5.260971 5.303815 4.320191 38 H 1.082129 2.127001 3.384212 3.875817 3.410059 39 H 2.145768 1.082231 2.158349 3.411740 3.876168 40 H 3.876313 3.411194 2.159297 1.082467 2.145198 41 H 3.399575 3.875542 3.394221 2.140996 1.081613 42 H 8.244051 9.402507 9.543181 8.552931 7.265846 43 H 7.607136 8.864010 9.255471 8.479163 7.158211 31 32 33 34 35 31 C 0.000000 32 H 15.368030 0.000000 33 H 12.833946 4.170383 0.000000 34 H 12.072007 5.360260 4.038816 0.000000 35 H 13.491486 6.282404 7.467160 4.255681 0.000000 36 H 8.660470 6.848419 5.473304 4.528723 5.871388 37 H 6.590901 10.699627 7.210734 7.030161 10.166890 38 H 4.576829 12.468762 9.182631 8.926872 11.582822 39 H 2.675486 14.615124 11.522286 11.110648 13.323976 40 H 2.676731 13.398614 11.406125 10.368248 11.243063 41 H 4.591932 10.992353 9.010655 7.956422 9.088338 42 H 10.868909 4.610441 3.831983 4.589555 6.188515 43 H 10.630599 5.144645 2.744946 4.559165 7.270539 36 37 38 39 40 36 H 0.000000 37 H 5.528308 0.000000 38 H 6.592348 2.209928 0.000000 39 H 8.324809 4.646079 2.445972 0.000000 40 H 6.592063 6.327100 4.958240 4.305823 0.000000 41 H 4.166462 4.812937 4.305988 4.957769 2.469771 42 H 2.683034 7.032270 8.393642 10.316014 8.913162 43 H 3.299785 5.968244 7.543105 9.663386 9.033560 41 42 43 41 H 0.000000 42 H 6.567728 0.000000 43 H 6.691528 1.776149 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): 0.3071354 0.0580013 0.0547463 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 2788.5272365200 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.39D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= 0.002059 -0.002118 0.001723 Rot= 1.000000 0.000055 -0.000006 -0.000068 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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2870 1265. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2877 1380. Error on total polarization charges = 0.02554 SCF Done: E(RB3LYP) = -1755.13414801 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0034 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 -0.000053843 0.000040552 0.000039699 2 9 0.000019566 -0.000017502 -0.000012501 3 9 -0.000070485 -0.000046363 -0.000064728 4 8 -0.000035523 -0.000078523 0.000086805 5 1 0.000016067 0.000002928 -0.000034633 6 7 -0.000002138 0.000056495 -0.000045252 7 7 0.000035443 -0.000149625 -0.000070416 8 7 0.000003154 -0.000049210 0.000041615 9 7 0.000029418 0.000049688 -0.000140827 10 7 0.000014353 0.000012091 0.000062234 11 6 0.000026393 0.000151001 -0.000175106 12 6 -0.000039041 0.000004975 0.000161364 13 6 -0.000038380 0.000003665 0.000041510 14 6 -0.000076657 0.000077950 0.000078177 15 6 -0.000009807 -0.000083593 -0.000010546 16 6 0.000078130 0.000091244 0.000050226 17 6 -0.000089825 -0.000047831 -0.000089225 18 6 0.000019672 0.000033348 0.000046556 19 6 -0.000013820 0.000057886 0.000037153 20 6 0.000137487 0.000098124 0.000021584 21 6 0.000048392 -0.000097515 -0.000100627 22 6 0.000004596 -0.000042261 0.000100972 23 6 0.000071296 0.000063550 -0.000084218 24 6 -0.000063281 -0.000118941 0.000109442 25 6 -0.000002699 0.000062943 0.000001502 26 6 0.000010776 -0.000053313 -0.000048976 27 6 -0.000012604 0.000004698 0.000070743 28 6 0.000028882 -0.000037548 -0.000003936 29 6 -0.000011015 0.000058089 0.000027189 30 6 0.000031368 -0.000047872 -0.000032917 31 6 -0.000029352 -0.000016155 -0.000079100 32 1 0.000005088 -0.000004005 -0.000016992 33 1 0.000000531 0.000019290 0.000030136 34 1 -0.000025732 0.000005828 0.000016939 35 1 -0.000022082 -0.000023155 -0.000007984 36 1 -0.000006317 0.000010089 0.000014393 37 1 -0.000001202 -0.000014618 -0.000022585 38 1 -0.000012241 0.000019926 0.000002389 39 1 0.000003705 0.000007241 -0.000017129 40 1 0.000010267 -0.000021817 -0.000004456 41 1 -0.000003057 0.000003763 0.000010990 42 1 0.000041097 -0.000001206 0.000002500 43 1 -0.000016580 0.000015692 0.000008036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175106 RMS 0.000056027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164126 RMS 0.000035953 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 3 2 4 5 6 7 8 9 DE= -3.65D-06 DEPred=-3.85D-06 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 6.8476D-01 4.6159D-02 Trust test= 9.49D-01 RLast= 1.54D-02 DXMaxT set to 4.07D-01 ITU= 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00286 0.00620 0.00785 0.01038 0.01086 Eigenvalues --- 0.01186 0.01451 0.01513 0.01609 0.01703 Eigenvalues --- 0.01740 0.01757 0.01778 0.01970 0.02048 Eigenvalues --- 0.02055 0.02107 0.02114 0.02121 0.02137 Eigenvalues --- 0.02149 0.02156 0.02157 0.02187 0.02189 Eigenvalues --- 0.02192 0.02203 0.02247 0.02286 0.02306 Eigenvalues --- 0.02395 0.02450 0.02480 0.02500 0.03241 Eigenvalues --- 0.04164 0.04733 0.05447 0.06869 0.07138 Eigenvalues --- 0.07700 0.08696 0.09441 0.12132 0.12843 Eigenvalues --- 0.15820 0.15912 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16011 0.16017 0.16050 Eigenvalues --- 0.16137 0.17395 0.19806 0.21934 0.22043 Eigenvalues --- 0.22127 0.22930 0.23042 0.23231 0.23614 Eigenvalues --- 0.23767 0.23995 0.24526 0.24830 0.24943 Eigenvalues --- 0.24997 0.25011 0.25248 0.25376 0.25787 Eigenvalues --- 0.26060 0.26541 0.27102 0.31850 0.32903 Eigenvalues --- 0.33431 0.34596 0.35041 0.35160 0.35254 Eigenvalues --- 0.35461 0.35534 0.35544 0.35555 0.35696 Eigenvalues --- 0.35816 0.36032 0.36078 0.36309 0.37165 Eigenvalues --- 0.38892 0.40590 0.41006 0.41425 0.41666 Eigenvalues --- 0.42190 0.43416 0.43775 0.45140 0.45214 Eigenvalues --- 0.45509 0.46044 0.46420 0.46621 0.47482 Eigenvalues --- 0.48058 0.48772 0.49362 0.51054 0.51597 Eigenvalues --- 0.52782 0.53406 0.53956 0.54238 0.54852 Eigenvalues --- 0.59888 0.65185 1.30672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.94778283D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20508 -0.04196 -0.07809 -0.10316 -0.04278 RFO-DIIS coefs: 0.06091 Iteration 1 RMS(Cart)= 0.00339629 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37654 -0.00006 -0.00010 0.00003 -0.00007 3.37648 R2 3.17217 -0.00009 -0.00051 0.00024 -0.00027 3.17190 R3 2.58954 0.00001 0.00020 -0.00023 -0.00003 2.58951 R4 2.64651 -0.00011 0.00026 -0.00030 -0.00004 2.64647 R5 1.82483 -0.00001 -0.00002 -0.00002 -0.00004 1.82479 R6 2.68064 0.00008 0.00007 0.00029 0.00036 2.68100 R7 2.57669 0.00003 0.00006 0.00002 0.00009 2.57678 R8 2.49940 0.00016 -0.00012 0.00022 0.00010 2.49951 R9 2.57463 0.00010 -0.00022 0.00028 0.00006 2.57468 R10 2.49547 -0.00001 -0.00001 -0.00002 -0.00002 2.49545 R11 2.55114 -0.00010 0.00001 -0.00010 -0.00010 2.55104 R12 2.74045 0.00007 0.00002 0.00006 0.00008 2.74053 R13 2.54908 -0.00007 0.00003 -0.00014 -0.00010 2.54898 R14 2.51507 0.00009 -0.00004 0.00022 0.00018 2.51525 R15 2.18466 0.00006 0.00005 0.00001 0.00005 2.18471 R16 2.03993 0.00001 -0.00012 0.00010 -0.00001 2.03992 R17 2.03721 0.00000 -0.00007 0.00004 -0.00003 2.03718 R18 2.95338 0.00004 0.00014 -0.00001 0.00013 2.95350 R19 2.05157 0.00001 -0.00007 0.00009 0.00003 2.05159 R20 2.06026 -0.00001 -0.00008 0.00005 -0.00003 2.06022 R21 2.95583 0.00002 0.00033 -0.00035 -0.00002 2.95581 R22 2.81375 -0.00013 0.00018 -0.00034 -0.00016 2.81359 R23 2.64711 -0.00005 -0.00016 0.00001 -0.00015 2.64696 R24 2.64056 0.00007 0.00039 -0.00020 0.00020 2.64075 R25 2.61719 0.00002 -0.00009 0.00014 0.00005 2.61724 R26 2.04344 -0.00000 -0.00005 0.00002 -0.00003 2.04341 R27 2.62856 0.00003 0.00005 0.00004 0.00009 2.62865 R28 2.63690 0.00006 0.00025 -0.00015 0.00010 2.63700 R29 2.05544 0.00001 -0.00006 0.00005 -0.00002 2.05543 R30 2.58598 0.00004 -0.00003 -0.00005 -0.00008 2.58590 R31 2.59731 -0.00001 -0.00009 0.00006 -0.00003 2.59729 R32 2.04744 0.00001 -0.00007 0.00009 0.00002 2.04746 R33 2.67954 -0.00002 0.00015 -0.00021 -0.00006 2.67948 R34 2.04027 -0.00000 -0.00004 0.00002 -0.00002 2.04025 R35 2.78518 -0.00001 0.00008 -0.00005 0.00004 2.78522 R36 2.65121 0.00001 0.00006 -0.00002 0.00003 2.65124 R37 2.65330 -0.00003 0.00005 -0.00009 -0.00003 2.65327 R38 2.62154 0.00004 -0.00001 0.00008 0.00007 2.62161 R39 2.04493 -0.00002 -0.00012 0.00003 -0.00010 2.04483 R40 2.64937 -0.00001 0.00002 -0.00004 -0.00002 2.64935 R41 2.04512 -0.00002 -0.00008 0.00002 -0.00007 2.04505 R42 2.65260 0.00001 0.00006 -0.00001 0.00004 2.65264 R43 2.70203 -0.00001 -0.00009 0.00003 -0.00006 2.70197 R44 2.61836 0.00002 -0.00007 0.00008 0.00001 2.61838 R45 2.04557 -0.00002 -0.00008 0.00001 -0.00007 2.04550 R46 2.04395 -0.00000 -0.00006 0.00004 -0.00002 2.04393 A1 1.55104 -0.00000 0.00012 -0.00008 0.00004 1.55108 A2 1.92507 0.00001 0.00003 -0.00002 0.00001 1.92509 A3 1.79572 0.00008 -0.00065 0.00069 0.00004 1.79577 A4 1.79257 0.00014 -0.00070 0.00089 0.00019 1.79276 A5 1.90888 -0.00005 0.00035 -0.00046 -0.00011 1.90877 A6 2.11734 0.00011 -0.00012 0.00039 0.00027 2.11761 A7 2.25693 -0.00005 -0.00023 0.00007 -0.00016 2.25677 A8 1.96715 -0.00003 0.00011 -0.00002 0.00009 1.96724 A9 2.00286 -0.00015 0.00082 -0.00099 -0.00018 2.00269 A10 2.15451 0.00006 -0.00039 0.00042 0.00003 2.15454 A11 2.12578 0.00009 -0.00042 0.00057 0.00015 2.12593 A12 1.92474 -0.00002 0.00018 -0.00013 0.00005 1.92479 A13 2.21305 0.00005 -0.00008 0.00024 0.00016 2.21321 A14 2.14539 -0.00003 -0.00010 -0.00011 -0.00021 2.14518 A15 1.96516 0.00001 -0.00016 0.00021 0.00005 1.96520 A16 1.87939 -0.00001 0.00036 -0.00029 0.00006 1.87945 A17 1.89947 0.00000 -0.00043 0.00040 -0.00003 1.89944 A18 1.92815 0.00002 0.00041 -0.00011 0.00030 1.92845 A19 1.88128 -0.00002 -0.00011 -0.00006 -0.00017 1.88111 A20 1.90991 -0.00001 -0.00008 -0.00015 -0.00023 1.90968 A21 1.82712 0.00003 -0.00043 0.00053 0.00010 1.82722 A22 1.96120 0.00001 -0.00003 0.00040 0.00036 1.96156 A23 1.94629 -0.00005 -0.00027 -0.00029 -0.00055 1.94573 A24 1.95248 -0.00003 0.00051 -0.00049 0.00003 1.95251 A25 1.91111 -0.00001 -0.00018 -0.00008 -0.00026 1.91084 A26 1.86666 0.00004 0.00038 -0.00009 0.00029 1.86695 A27 2.09651 -0.00004 -0.00050 0.00062 0.00011 2.09662 A28 2.14502 0.00006 0.00085 -0.00075 0.00010 2.14512 A29 2.04119 -0.00001 -0.00033 0.00012 -0.00020 2.04099 A30 2.06716 0.00007 0.00007 0.00025 0.00032 2.06749 A31 2.14569 -0.00003 -0.00010 0.00006 -0.00003 2.14566 A32 2.06941 -0.00004 0.00005 -0.00032 -0.00027 2.06914 A33 2.05407 0.00000 -0.00017 0.00014 -0.00003 2.05405 A34 2.08371 0.00006 0.00020 0.00011 0.00031 2.08402 A35 2.14500 -0.00006 -0.00003 -0.00026 -0.00029 2.14470 A36 2.08457 0.00003 0.00044 -0.00033 0.00011 2.08468 A37 2.06360 -0.00005 -0.00032 0.00003 -0.00030 2.06331 A38 2.13454 0.00002 -0.00011 0.00030 0.00019 2.13473 A39 2.03662 -0.00001 -0.00082 0.00076 -0.00006 2.03656 A40 2.02837 0.00001 0.00010 -0.00015 -0.00005 2.02832 A41 2.06405 0.00000 -0.00086 0.00085 -0.00001 2.06404 A42 2.19018 -0.00001 0.00070 -0.00063 0.00007 2.19025 A43 2.23798 -0.00006 0.00019 -0.00022 -0.00002 2.23796 A44 2.03713 0.00004 -0.00010 0.00011 0.00001 2.03714 A45 2.00805 0.00002 -0.00010 0.00011 0.00001 2.00807 A46 1.95918 0.00004 -0.00014 0.00006 -0.00007 1.95911 A47 2.19538 -0.00005 0.00018 -0.00018 0.00000 2.19538 A48 2.12748 0.00001 -0.00007 0.00017 0.00010 2.12757 A49 1.95895 0.00003 0.00009 0.00004 0.00013 1.95908 A50 2.09693 -0.00004 -0.00006 -0.00009 -0.00015 2.09678 A51 2.22728 0.00001 -0.00003 0.00005 0.00002 2.22731 A52 1.98839 -0.00004 -0.00018 -0.00001 -0.00019 1.98820 A53 2.11339 -0.00001 0.00022 -0.00018 0.00004 2.11344 A54 2.18136 0.00004 -0.00005 0.00020 0.00015 2.18150 A55 2.11840 -0.00002 -0.00011 0.00008 -0.00002 2.11837 A56 2.08523 0.00000 0.00002 -0.00003 -0.00001 2.08522 A57 2.07956 0.00002 0.00009 -0.00006 0.00003 2.07959 A58 2.10546 -0.00001 -0.00004 0.00004 -0.00001 2.10545 A59 2.11099 0.00001 0.00010 -0.00004 0.00005 2.11104 A60 2.06671 0.00000 -0.00005 0.00001 -0.00004 2.06667 A61 2.08991 -0.00001 -0.00011 0.00004 -0.00007 2.08985 A62 2.09720 0.00000 -0.00003 0.00004 0.00001 2.09721 A63 2.09607 0.00001 0.00014 -0.00008 0.00006 2.09613 A64 2.09585 0.00002 0.00019 -0.00010 0.00009 2.09594 A65 2.09335 -0.00000 -0.00008 0.00004 -0.00004 2.09331 A66 2.09399 -0.00002 -0.00011 0.00006 -0.00005 2.09394 A67 2.08997 -0.00001 -0.00012 0.00006 -0.00006 2.08992 A68 2.09478 0.00001 0.00015 -0.00008 0.00006 2.09484 A69 2.09843 0.00000 -0.00002 0.00002 -0.00000 2.09843 A70 2.10562 0.00000 -0.00001 0.00002 0.00001 2.10563 A71 2.08491 0.00001 0.00013 -0.00007 0.00006 2.08497 A72 2.09266 -0.00001 -0.00012 0.00005 -0.00007 2.09259 A73 3.14246 -0.00002 -0.00038 0.00025 -0.00013 3.14233 A74 3.14087 0.00004 -0.00024 0.00199 0.00175 3.14262 D1 -0.00804 -0.00001 0.00129 -0.00145 -0.00016 -0.00819 D2 3.08269 0.00000 0.00067 -0.00029 0.00039 3.08308 D3 0.00270 0.00001 -0.00144 0.00154 0.00010 0.00280 D4 3.13825 0.00000 -0.00027 0.00024 -0.00002 3.13823 D5 -2.82107 0.00002 0.00126 0.00156 0.00282 -2.81824 D6 -0.69843 0.00001 0.00159 0.00153 0.00312 -0.69531 D7 1.39726 0.00004 0.00186 0.00150 0.00336 1.40062 D8 0.00202 0.00000 0.00033 -0.00020 0.00013 0.00215 D9 3.13609 -0.00000 0.00007 -0.00011 -0.00004 3.13605 D10 -0.00227 0.00000 -0.00013 0.00020 0.00007 -0.00220 D11 -3.14100 0.00000 0.00022 -0.00003 0.00020 -3.14081 D12 -0.00057 0.00001 0.00028 0.00002 0.00030 -0.00027 D13 -3.13488 0.00001 0.00009 0.00030 0.00039 -3.13449 D14 -0.00092 -0.00001 -0.00038 0.00012 -0.00027 -0.00119 D15 -3.13513 -0.00000 -0.00013 0.00003 -0.00010 -3.13523 D16 0.00188 -0.00001 -0.00010 -0.00014 -0.00024 0.00164 D17 3.14075 -0.00001 -0.00043 0.00007 -0.00036 3.14039 D18 3.13544 -0.00001 0.00011 -0.00046 -0.00034 3.13510 D19 -0.00888 -0.00001 -0.00022 -0.00024 -0.00046 -0.00934 D20 1.76189 0.00001 0.00032 -0.00137 -0.00105 1.76085 D21 -0.36788 -0.00002 -0.00034 -0.00116 -0.00150 -0.36938 D22 -2.43661 -0.00001 -0.00021 -0.00104 -0.00125 -2.43786 D23 -1.37082 0.00001 0.00009 -0.00102 -0.00093 -1.37175 D24 2.78258 -0.00002 -0.00057 -0.00081 -0.00138 2.78120 D25 0.71386 -0.00001 -0.00044 -0.00069 -0.00113 0.71273 D26 0.01144 0.00001 -0.00075 0.00093 0.00018 0.01162 D27 -3.08155 -0.00001 -0.00018 -0.00016 -0.00034 -3.08189 D28 -0.00952 0.00000 -0.00035 0.00025 -0.00011 -0.00963 D29 -3.14087 -0.00001 0.00014 -0.00047 -0.00033 -3.14120 D30 1.14537 0.00001 -0.00138 -0.00063 -0.00201 1.14336 D31 -0.98299 -0.00001 -0.00136 -0.00117 -0.00253 -0.98552 D32 -3.04921 -0.00004 -0.00202 -0.00071 -0.00274 -3.05194 D33 -3.03585 0.00002 -0.00075 -0.00094 -0.00169 -3.03754 D34 1.11898 0.00000 -0.00072 -0.00148 -0.00220 1.11677 D35 -0.94724 -0.00003 -0.00139 -0.00102 -0.00241 -0.94965 D36 -0.94985 0.00001 -0.00067 -0.00122 -0.00189 -0.95173 D37 -3.07820 -0.00001 -0.00065 -0.00176 -0.00241 -3.08061 D38 1.13876 -0.00004 -0.00131 -0.00130 -0.00261 1.13615 D39 -0.02562 -0.00001 -0.00087 0.00121 0.00034 -0.02528 D40 -3.13326 -0.00001 -0.00158 0.00158 -0.00000 -3.13326 D41 2.02383 0.00002 -0.00109 0.00181 0.00073 2.02456 D42 -1.08380 0.00001 -0.00180 0.00218 0.00038 -1.08342 D43 -2.16687 0.00002 -0.00077 0.00138 0.00061 -2.16627 D44 1.00867 0.00002 -0.00148 0.00174 0.00026 1.00893 D45 0.11460 -0.00002 -0.00015 -0.00095 -0.00110 0.11350 D46 -3.03372 -0.00002 -0.00065 -0.00049 -0.00114 -3.03487 D47 -1.89922 -0.00002 0.00063 -0.00137 -0.00074 -1.89996 D48 1.23565 -0.00002 0.00013 -0.00092 -0.00079 1.23486 D49 2.26512 -0.00001 -0.00011 -0.00069 -0.00080 2.26432 D50 -0.88320 -0.00001 -0.00061 -0.00023 -0.00084 -0.88404 D51 -3.12387 -0.00002 -0.00025 -0.00039 -0.00064 -3.12451 D52 -0.02901 -0.00000 0.00038 -0.00047 -0.00009 -0.02910 D53 -0.01426 -0.00001 0.00044 -0.00075 -0.00031 -0.01457 D54 3.08060 0.00001 0.00106 -0.00083 0.00024 3.08084 D55 0.04931 0.00000 0.00149 -0.00078 0.00071 0.05002 D56 -3.12996 0.00003 -0.00007 0.00133 0.00125 -3.12871 D57 -3.05933 -0.00000 0.00080 -0.00043 0.00037 -3.05897 D58 0.04458 0.00003 -0.00076 0.00167 0.00091 0.04549 D59 3.13745 -0.00001 0.00007 -0.00011 -0.00003 3.13742 D60 -0.03496 -0.00001 0.00003 -0.00046 -0.00043 -0.03540 D61 0.04052 -0.00002 -0.00052 -0.00004 -0.00056 0.03995 D62 -3.13190 -0.00003 -0.00057 -0.00039 -0.00096 -3.13286 D63 -3.11575 0.00001 -0.00026 0.00050 0.00024 -3.11551 D64 0.05827 0.00001 -0.00038 0.00050 0.00012 0.05839 D65 0.05716 0.00002 -0.00020 0.00086 0.00066 0.05782 D66 -3.05200 0.00001 -0.00033 0.00086 0.00053 -3.05147 D67 -0.02730 0.00000 -0.00008 -0.00002 -0.00010 -0.02741 D68 3.08048 0.00000 0.00005 -0.00003 0.00002 3.08051 D69 3.07988 0.00000 -0.00099 0.00085 -0.00015 3.07973 D70 -0.02333 -0.00002 0.00057 -0.00127 -0.00070 -0.02404 D71 0.05744 -0.00003 0.00010 -0.00132 -0.00123 0.05621 D72 -3.13961 -0.00001 -0.00057 -0.00006 -0.00064 -3.14025 D73 -3.07752 -0.00003 0.00059 -0.00177 -0.00118 -3.07870 D74 0.00862 -0.00001 -0.00008 -0.00051 -0.00059 0.00802 D75 0.00319 -0.00001 0.00137 -0.00139 -0.00002 0.00318 D76 3.13407 -0.00000 0.00086 -0.00064 0.00022 3.13429 D77 -3.13180 -0.00000 0.00008 0.00003 0.00011 -3.13169 D78 -0.00092 0.00001 -0.00043 0.00078 0.00035 -0.00058 D79 -3.02671 -0.00001 -0.00098 -0.00102 -0.00200 -3.02871 D80 0.11321 -0.00001 -0.00099 -0.00116 -0.00215 0.11107 D81 0.12632 -0.00002 -0.00043 -0.00182 -0.00225 0.12407 D82 -3.01694 -0.00003 -0.00043 -0.00196 -0.00240 -3.01934 D83 3.14101 -0.00000 -0.00010 -0.00003 -0.00013 3.14088 D84 0.00741 -0.00001 -0.00017 -0.00010 -0.00028 0.00713 D85 0.00108 0.00000 -0.00010 0.00011 0.00002 0.00110 D86 -3.13252 -0.00000 -0.00017 0.00004 -0.00013 -3.13265 D87 3.14077 0.00000 0.00009 0.00004 0.00013 3.14090 D88 0.00202 0.00000 0.00011 0.00002 0.00012 0.00214 D89 -0.00245 0.00000 0.00008 -0.00010 -0.00002 -0.00247 D90 -3.14120 0.00000 0.00010 -0.00012 -0.00002 -3.14122 D91 0.00062 0.00000 0.00005 -0.00004 0.00002 0.00063 D92 -3.13905 -0.00000 -0.00001 -0.00004 -0.00005 -3.13910 D93 3.13442 0.00000 0.00012 0.00004 0.00016 3.13458 D94 -0.00525 0.00000 0.00006 0.00004 0.00010 -0.00515 D95 -0.00099 -0.00000 0.00001 -0.00006 -0.00005 -0.00104 D96 3.14086 -0.00000 -0.00001 -0.00007 -0.00008 3.14078 D97 3.13868 0.00000 0.00007 -0.00006 0.00001 3.13869 D98 -0.00265 -0.00000 0.00005 -0.00007 -0.00002 -0.00267 D99 -0.00036 0.00000 -0.00002 0.00008 0.00006 -0.00031 D100 3.14081 0.00000 -0.00001 0.00011 0.00010 3.14091 D101 3.14097 0.00000 -0.00000 0.00009 0.00008 3.14106 D102 -0.00104 0.00000 0.00001 0.00012 0.00012 -0.00091 D103 0.00210 -0.00000 -0.00002 0.00000 -0.00002 0.00207 D104 3.14084 -0.00000 -0.00004 0.00003 -0.00002 3.14082 D105 -3.13908 -0.00000 -0.00003 -0.00003 -0.00006 -3.13914 D106 -0.00034 -0.00000 -0.00005 -0.00000 -0.00006 -0.00040 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.014676 0.001800 NO RMS Displacement 0.003397 0.001200 NO Predicted change in Energy=-9.532249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109327 5.351540 7.710349 2 9 0 -0.399879 7.467007 1.395504 3 9 0 2.910026 10.178809 4.789907 4 8 0 2.645508 5.927469 5.018288 5 1 0 1.711730 5.728566 4.873535 6 7 0 5.324240 6.024182 1.713588 7 7 0 4.968316 8.098011 2.540122 8 7 0 4.767026 7.158419 3.506019 9 7 0 1.846829 7.738742 8.744442 10 7 0 0.004103 9.111456 16.006424 11 6 0 5.298065 7.368979 1.489605 12 6 0 4.984126 5.930703 2.988372 13 6 0 4.371337 7.531707 4.850356 14 6 0 2.842446 7.329824 5.104280 15 6 0 1.971236 8.118218 4.071816 16 6 0 1.142549 7.427418 3.178475 17 6 0 0.401629 8.159015 2.265250 18 6 0 0.413579 9.549375 2.224050 19 6 0 1.252842 10.254032 3.087963 20 6 0 2.000929 9.510852 3.960064 21 6 0 2.490716 7.848005 6.455041 22 6 0 2.145112 7.132935 7.576771 23 6 0 1.708618 5.514394 9.332159 24 6 0 1.609360 6.872657 9.726835 25 6 0 1.264775 7.335727 11.082981 26 6 0 1.144708 6.436643 12.153299 27 6 0 0.820453 6.889464 13.423891 28 6 0 0.609737 8.258306 13.641617 29 6 0 0.727848 9.166464 12.577792 30 6 0 1.053676 8.704672 11.312710 31 6 0 0.274371 8.729531 14.949234 32 1 0 5.533005 7.818070 0.536508 33 1 0 4.886485 5.025810 3.566114 34 1 0 1.087201 6.348105 3.142570 35 1 0 -0.261451 10.049243 1.533017 36 1 0 2.511632 8.923465 6.584883 37 1 0 1.553067 4.637684 9.942761 38 1 0 1.309185 5.376662 12.010894 39 1 0 0.732081 6.189481 14.244476 40 1 0 0.564318 10.223022 12.746902 41 1 0 1.144622 9.402165 10.491070 42 1 0 4.647242 8.571187 4.998703 43 1 0 4.912271 6.907986 5.562359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.116782 0.000000 3 F 5.698476 5.461805 0.000000 4 O 2.804706 4.976859 4.265679 0.000000 5 H 2.889246 4.424677 4.609509 0.965639 0.000000 6 N 6.837343 5.911722 5.705531 4.255114 4.808626 7 N 6.515226 5.525019 3.691586 4.030880 4.654507 8 N 5.291934 5.589849 3.770885 2.881498 3.639975 9 N 2.614763 7.689501 4.766829 4.219339 4.363826 10 N 9.348465 14.708718 11.635888 11.741121 11.760151 11 C 7.275697 5.699564 4.948724 4.643879 5.196512 12 C 5.558504 5.821080 5.059033 3.096725 3.781967 13 C 4.248457 5.891069 3.024273 2.362259 3.213311 14 C 3.353009 4.928135 2.867074 1.418724 1.973776 15 C 4.573019 3.634406 2.375503 2.479886 2.533878 16 C 5.077579 2.357888 3.645661 2.809563 2.466433 17 C 6.359815 1.370309 4.092129 4.194521 3.798236 18 C 7.113147 2.384210 3.634840 5.089939 4.827375 19 C 6.792234 3.655600 2.376664 4.938099 4.886582 20 C 5.601452 4.064253 1.400451 3.791564 3.901763 21 C 2.820212 5.839487 2.895020 2.403472 2.756810 22 C 1.786755 6.693029 4.198696 2.872173 3.076939 23 C 1.678498 8.440909 6.620589 4.433721 4.463766 24 C 2.574875 8.590772 6.082404 4.912983 4.987378 25 C 4.003112 9.830336 7.098785 6.377312 6.429615 26 C 4.674156 10.916846 8.446282 7.308901 7.336064 27 C 6.055656 12.103919 9.472686 8.655081 8.674713 28 C 6.773330 12.313113 9.345183 9.161821 9.192020 29 C 6.336728 11.366770 8.150944 8.444797 8.493687 30 C 5.033379 10.099288 6.940179 7.061625 7.124129 31 C 8.196300 13.629093 10.595235 10.587612 10.610914 32 H 8.322820 6.005017 5.526708 5.656709 6.146379 33 H 4.999339 6.214228 5.653092 2.818470 3.504609 34 H 4.785654 2.552565 4.550901 2.474586 1.941676 35 H 8.114705 2.589598 4.547789 6.130787 5.806958 36 H 3.766586 6.125995 2.226330 3.383509 3.711594 37 H 2.408875 9.212744 7.687477 5.206477 5.187701 38 H 4.374419 10.953398 8.818500 7.140426 7.157357 39 H 6.730065 12.961847 10.490332 9.426155 9.433276 40 H 7.175322 11.720901 8.295665 9.083755 9.138194 41 H 5.007058 9.426539 6.018562 6.654135 6.735996 42 H 4.915300 6.298864 2.376123 3.316108 4.088202 43 H 3.859130 6.774520 3.912026 2.528960 3.479795 6 7 8 9 10 6 N 0.000000 7 N 2.260665 0.000000 8 N 2.193123 1.362464 0.000000 9 N 8.029010 6.954591 6.025396 0.000000 10 N 15.560214 14.387904 13.518872 7.616847 0.000000 11 C 1.363573 1.320533 2.095773 8.042414 15.549929 12 C 1.322683 2.213233 1.349954 6.800292 14.296415 13 C 3.608319 2.452400 1.450226 4.645418 12.084130 14 C 4.400090 3.418236 2.507554 3.795951 11.405575 15 C 4.603136 3.365855 3.009615 4.689661 12.136351 16 C 4.647742 3.936202 3.649176 5.618979 12.988006 17 C 5.393880 4.575358 4.647299 6.651703 13.779877 18 C 6.066477 4.790823 5.129583 6.917233 13.795408 19 C 6.029662 4.330509 4.701817 6.218943 13.028870 20 C 5.314877 3.580187 3.659425 5.104350 12.217267 21 C 5.816920 4.639784 3.788647 2.380732 9.950300 22 C 6.761146 5.854031 4.842117 1.348863 8.919502 23 C 8.448386 7.964451 6.782373 2.304829 7.771103 24 C 8.873126 8.027012 6.982196 1.331011 6.857281 25 C 10.294898 9.342255 8.349104 2.443352 5.383568 26 C 11.252829 10.478229 9.403062 3.716011 4.827233 27 C 12.576327 11.709901 10.677638 4.865384 3.503306 28 C 13.019052 11.927535 11.010138 5.077664 2.585917 29 C 12.207852 10.948880 10.131350 4.240882 3.504619 30 C 10.842781 9.625526 8.782044 2.856242 4.826803 31 C 14.422289 13.282244 12.393527 6.477170 1.156098 32 H 2.155721 2.100407 3.136855 8.998020 16.479074 33 H 2.149472 3.240027 2.136797 6.588975 13.974672 34 H 4.483237 4.299787 3.785474 5.821673 13.201816 35 H 6.887211 5.672040 6.126597 7.860529 14.506187 36 H 6.328200 4.803828 4.204948 2.551319 9.751332 37 H 9.157697 8.856458 7.623338 3.337488 7.692980 38 H 11.071334 10.511446 9.352230 4.066717 5.622827 39 H 13.346850 12.592859 11.512345 5.821791 3.488890 40 H 12.728752 11.317651 10.604172 4.882230 3.489113 41 H 10.291946 8.918465 8.182123 2.512127 5.639541 42 H 4.211596 2.524204 2.058730 4.750352 11.959120 43 H 3.970374 3.248572 2.076619 4.495858 11.748356 11 12 13 14 15 11 C 0.000000 12 C 2.100832 0.000000 13 C 3.489979 2.530950 0.000000 14 C 4.370066 3.319849 1.562927 0.000000 15 C 4.277495 3.877703 2.590484 1.564147 0.000000 16 C 4.485980 4.127228 3.637463 2.570584 1.400709 17 C 5.020047 5.146606 4.778584 3.834741 2.393535 18 C 5.399236 5.879530 5.160651 4.372817 2.808691 19 C 5.219398 5.711705 4.499121 3.891448 2.458812 20 C 4.643479 4.760369 3.213794 2.602742 1.397426 21 C 5.724180 4.680912 2.492347 1.488886 2.454106 22 C 6.859331 5.527998 3.542377 2.576480 3.644959 23 C 8.822090 7.151636 5.589829 4.738809 5.875379 24 C 9.039073 7.594946 5.642953 4.805988 5.801864 25 C 10.406796 9.018334 6.966688 6.183360 7.089980 26 C 11.481898 9.949522 8.058739 7.305391 8.295855 27 C 12.755631 11.276322 9.301976 8.573115 9.502392 28 C 13.055372 11.749240 9.589779 8.873172 9.667182 29 C 12.127066 10.979208 8.698316 7.981112 8.660050 30 C 10.783892 9.614466 7.358312 6.605642 7.322322 31 C 14.430877 13.155890 10.963907 10.270215 11.025937 32 H 1.079478 3.142461 4.476690 5.323723 5.027393 33 H 3.157804 1.078031 2.862547 3.442750 4.279883 34 H 4.637441 3.922248 3.886257 2.809442 2.185936 35 H 6.172028 6.826164 6.229402 5.457412 3.893488 36 H 6.011863 5.291950 2.898978 2.200298 2.693688 37 H 9.640583 7.861780 6.500047 5.685157 6.837908 38 H 11.427073 9.757973 8.080488 7.339417 8.425165 39 H 13.598757 12.035229 10.163428 9.449720 10.427778 40 H 12.541158 11.540693 9.170169 8.483521 9.036965 41 H 10.119847 9.115005 6.762245 6.016204 6.598381 42 H 3.765985 3.335727 1.085656 2.193038 2.867980 43 H 4.116877 2.754207 1.090223 2.161471 3.512274 16 17 18 19 20 16 C 0.000000 17 C 1.384982 0.000000 18 C 2.438243 1.391022 0.000000 19 C 2.830213 2.406349 1.395439 0.000000 20 C 2.385036 2.693997 2.352639 1.368397 0.000000 21 C 3.567959 4.692052 5.011032 4.319550 3.038069 22 C 4.520714 5.683733 6.122827 5.539565 4.330802 23 C 6.468997 7.657900 8.275471 7.852508 6.701980 24 C 6.588375 7.667371 8.055216 7.458916 6.353664 25 C 7.905982 8.898044 9.170901 8.510990 7.483918 26 C 9.029346 10.064404 10.431377 9.836892 8.792779 27 C 10.264584 11.238436 11.518555 10.878358 9.890865 28 C 10.509596 11.378703 11.492005 10.759931 9.860870 29 C 9.567832 10.366768 10.365585 9.566361 8.718060 30 C 8.234383 9.087323 9.150246 8.371777 7.457119 31 C 11.874342 12.697446 12.752327 11.998802 11.151382 32 H 5.138940 5.425478 5.661602 5.546497 5.202096 33 H 4.464868 5.623447 6.501589 6.384849 5.347638 34 H 1.081327 2.125816 3.397878 3.909819 3.392074 35 H 3.398929 2.132793 1.087686 2.180110 3.361367 36 H 3.964361 4.867825 4.879596 3.947582 2.737793 37 H 7.328486 8.524655 9.219634 8.866891 7.729231 38 H 9.068902 10.175594 10.676889 10.169100 9.076667 39 H 11.142592 12.144551 12.485231 11.885266 10.881664 40 H 9.985216 10.684176 10.545470 9.683497 8.931940 41 H 7.574541 8.352339 8.300585 7.452743 6.587800 42 H 4.111485 5.066249 5.155526 4.243212 2.994113 43 H 4.490380 5.725547 6.193502 5.541667 4.221158 21 22 23 24 25 21 C 0.000000 22 C 1.374425 0.000000 23 C 3.786189 2.427260 0.000000 24 C 3.526008 2.231043 1.417921 0.000000 25 C 4.814892 3.620722 2.565078 1.473873 0.000000 26 C 6.022775 4.736057 3.021153 2.508731 1.402978 27 C 7.230038 6.000234 4.407031 3.780328 2.424136 28 C 7.439980 6.356587 5.225708 4.271391 2.797650 29 C 6.506467 5.581584 4.983338 3.763850 2.423705 30 C 5.137695 4.197480 3.811746 2.485974 1.404048 31 C 8.822731 7.771873 6.629156 5.701195 4.227471 32 H 6.654731 7.842992 9.863891 10.037475 11.387648 33 H 4.695785 5.295325 6.601881 7.218371 8.657701 34 H 3.897694 4.625718 6.276324 6.625734 8.003565 35 H 6.053610 7.129050 9.234319 8.984948 10.044617 36 H 1.083471 2.079465 4.451306 3.858986 4.930360 37 H 4.832136 3.489227 1.079653 2.246085 2.943238 38 H 6.194437 4.841974 2.711851 2.746821 2.168162 39 H 8.155906 6.880775 5.053734 4.652465 3.404805 40 H 6.995657 6.227182 5.927990 4.630104 3.405253 41 H 4.529560 3.826686 4.095843 2.682992 2.152897 42 H 2.700837 3.869839 6.062866 5.871028 7.070070 43 H 2.746715 3.430105 5.139736 5.315386 6.630569 26 27 28 29 30 26 C 0.000000 27 C 1.387297 0.000000 28 C 2.412414 1.401975 0.000000 29 C 2.793902 2.430882 1.403719 0.000000 30 C 2.420503 2.794004 2.412495 1.385585 0.000000 31 C 3.719150 2.451678 1.429820 2.453628 3.719172 32 H 12.494611 13.753366 14.006293 13.034577 11.703717 33 H 9.472649 10.825044 11.412947 10.754050 9.393307 34 H 9.011347 10.299018 10.682080 9.853714 8.503277 35 H 11.305686 12.351016 12.271292 11.124075 9.958907 36 H 6.249801 7.332754 7.338743 6.257467 4.952359 37 H 2.879147 4.210167 5.261208 5.304170 4.320480 38 H 1.082077 2.126967 3.384133 3.875812 3.410043 39 H 2.145781 1.082196 2.158343 3.411786 3.876192 40 H 3.876324 3.411236 2.159327 1.082431 2.145172 41 H 3.399607 3.875589 3.394181 2.140949 1.081601 42 H 8.246955 9.405121 9.544596 8.553279 7.266239 43 H 7.606390 8.862674 9.252544 8.475046 7.154256 31 32 33 34 35 31 C 0.000000 32 H 15.369146 0.000000 33 H 12.828272 4.170517 0.000000 34 H 12.071835 5.358874 4.045048 0.000000 35 H 13.491613 6.288632 7.474598 4.255344 0.000000 36 H 8.660561 6.850797 5.472166 4.528907 5.871858 37 H 6.591134 10.697306 7.205827 7.027458 10.163722 38 H 4.576725 12.468466 9.177934 8.924132 11.579543 39 H 2.675451 14.615388 11.516971 11.108717 13.321639 40 H 2.676725 13.400199 11.400833 10.369743 11.245590 41 H 4.591841 10.993660 9.006055 7.958079 9.090790 42 H 10.870149 4.611176 3.831350 4.589250 6.187964 43 H 10.627396 5.145167 2.743765 4.560702 7.271210 36 37 38 39 40 36 H 0.000000 37 H 5.528301 0.000000 38 H 6.592972 2.209692 0.000000 39 H 8.325314 4.646165 2.445939 0.000000 40 H 6.591764 6.327467 4.958199 4.305849 0.000000 41 H 4.166074 4.813289 4.305998 4.957781 2.469683 42 H 2.683449 7.034919 8.397525 10.319174 8.912542 43 H 3.297086 5.968789 7.543923 9.662784 9.028389 41 42 43 41 H 0.000000 42 H 6.566960 0.000000 43 H 6.686426 1.776003 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): 0.3069232 0.0580055 0.0547500 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 2788.4382199418 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.39D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= -0.000265 -0.000275 0.000059 Rot= 1.000000 0.000004 -0.000020 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 2005 1928. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1777 1240. Error on total polarization charges = 0.02554 SCF Done: E(RB3LYP) = -1755.13414892 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0034 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 -0.000005309 0.000009507 -0.000020990 2 9 0.000023765 0.000013562 -0.000009453 3 9 -0.000064898 -0.000047007 -0.000039801 4 8 -0.000011475 0.000034211 0.000018747 5 1 0.000009806 0.000006603 -0.000029018 6 7 -0.000008032 0.000042072 -0.000012878 7 7 -0.000028323 -0.000056762 -0.000044695 8 7 0.000028202 -0.000022113 0.000002091 9 7 0.000005543 0.000064358 -0.000034288 10 7 -0.000033296 -0.000011117 -0.000010177 11 6 0.000030977 0.000068709 -0.000068501 12 6 -0.000034021 -0.000004646 0.000100170 13 6 -0.000002224 -0.000017428 0.000024213 14 6 -0.000047306 -0.000009544 0.000063919 15 6 -0.000004887 -0.000025224 -0.000021095 16 6 0.000031964 0.000017446 0.000034856 17 6 -0.000048255 0.000006891 -0.000003027 18 6 0.000012267 -0.000021357 0.000002037 19 6 -0.000040106 0.000033402 -0.000023961 20 6 0.000135036 0.000036065 0.000091605 21 6 0.000021511 -0.000014182 -0.000092736 22 6 -0.000021108 -0.000067027 0.000088052 23 6 0.000035789 0.000028266 -0.000025526 24 6 -0.000038228 -0.000037722 0.000034591 25 6 0.000012727 0.000033466 -0.000018758 26 6 0.000002328 -0.000005872 -0.000019667 27 6 -0.000008426 0.000012152 0.000001070 28 6 -0.000023786 -0.000018517 -0.000021173 29 6 -0.000007984 0.000001197 0.000017369 30 6 0.000022684 -0.000026474 -0.000013224 31 6 0.000070222 0.000017505 0.000030198 32 1 0.000005671 0.000003197 -0.000014343 33 1 -0.000002711 -0.000006323 0.000006370 34 1 -0.000017723 -0.000018706 0.000001089 35 1 -0.000017879 0.000009698 -0.000005971 36 1 0.000006707 0.000017280 0.000020189 37 1 -0.000002308 -0.000017026 -0.000008358 38 1 -0.000002712 -0.000011442 -0.000006169 39 1 -0.000000435 -0.000005254 0.000001366 40 1 0.000002807 -0.000001431 0.000004298 41 1 0.000002433 0.000003180 0.000000726 42 1 0.000002300 -0.000003876 0.000006906 43 1 0.000008694 -0.000009717 -0.000006053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135036 RMS 0.000032731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090264 RMS 0.000019268 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 3 2 4 5 6 7 8 9 10 DE= -9.10D-07 DEPred=-9.53D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.13D-02 DXMaxT set to 4.07D-01 ITU= 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00311 0.00351 0.00772 0.01036 0.01083 Eigenvalues --- 0.01193 0.01443 0.01513 0.01608 0.01715 Eigenvalues --- 0.01755 0.01773 0.01894 0.01972 0.02047 Eigenvalues --- 0.02052 0.02083 0.02116 0.02120 0.02128 Eigenvalues --- 0.02155 0.02157 0.02169 0.02188 0.02191 Eigenvalues --- 0.02193 0.02246 0.02284 0.02293 0.02385 Eigenvalues --- 0.02439 0.02475 0.02500 0.02669 0.03309 Eigenvalues --- 0.04172 0.04844 0.05458 0.06879 0.07466 Eigenvalues --- 0.07786 0.08676 0.09427 0.12090 0.12960 Eigenvalues --- 0.15715 0.15881 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16012 0.16031 0.16087 Eigenvalues --- 0.16187 0.17556 0.20057 0.21420 0.22042 Eigenvalues --- 0.22125 0.22985 0.23117 0.23283 0.23623 Eigenvalues --- 0.23879 0.23988 0.24506 0.24897 0.24960 Eigenvalues --- 0.25009 0.25095 0.25301 0.25763 0.25990 Eigenvalues --- 0.26446 0.26834 0.27120 0.31809 0.32860 Eigenvalues --- 0.33424 0.34599 0.34926 0.35152 0.35276 Eigenvalues --- 0.35348 0.35528 0.35544 0.35592 0.35695 Eigenvalues --- 0.35894 0.36042 0.36083 0.36404 0.36932 Eigenvalues --- 0.38721 0.40995 0.41390 0.41737 0.42138 Eigenvalues --- 0.42283 0.43575 0.43674 0.44984 0.45324 Eigenvalues --- 0.45401 0.46049 0.46423 0.46733 0.47549 Eigenvalues --- 0.48079 0.48746 0.49494 0.50893 0.52004 Eigenvalues --- 0.52812 0.53413 0.54228 0.54501 0.55042 Eigenvalues --- 0.59691 0.64208 1.30849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.25681929D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51836 -0.04944 -0.28915 -0.11675 -0.07979 RFO-DIIS coefs: 0.00704 0.00973 Iteration 1 RMS(Cart)= 0.00298310 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37648 -0.00003 0.00004 -0.00008 -0.00004 3.37644 R2 3.17190 -0.00002 -0.00043 0.00023 -0.00020 3.17170 R3 2.58951 -0.00001 0.00003 -0.00011 -0.00008 2.58943 R4 2.64647 -0.00009 0.00024 -0.00033 -0.00008 2.64639 R5 1.82479 -0.00001 -0.00005 0.00001 -0.00004 1.82475 R6 2.68100 -0.00004 0.00045 -0.00020 0.00025 2.68126 R7 2.57678 0.00001 0.00010 -0.00001 0.00009 2.57687 R8 2.49951 0.00007 -0.00010 0.00017 0.00008 2.49959 R9 2.57468 0.00005 -0.00014 0.00020 0.00006 2.57474 R10 2.49545 -0.00001 -0.00003 -0.00001 -0.00004 2.49541 R11 2.55104 -0.00005 0.00001 -0.00009 -0.00008 2.55096 R12 2.74053 0.00002 -0.00001 0.00004 0.00003 2.74056 R13 2.54898 -0.00003 -0.00004 -0.00007 -0.00011 2.54887 R14 2.51525 0.00000 0.00012 -0.00000 0.00012 2.51536 R15 2.18471 -0.00000 0.00007 -0.00003 0.00003 2.18474 R16 2.03992 0.00001 -0.00010 0.00010 -0.00000 2.03992 R17 2.03718 0.00001 -0.00008 0.00007 -0.00001 2.03717 R18 2.95350 0.00001 0.00014 -0.00003 0.00011 2.95361 R19 2.05159 -0.00000 0.00000 0.00001 0.00001 2.05160 R20 2.06022 0.00001 -0.00005 0.00004 -0.00001 2.06021 R21 2.95581 -0.00003 0.00004 -0.00019 -0.00015 2.95566 R22 2.81359 -0.00007 0.00012 -0.00027 -0.00015 2.81344 R23 2.64696 -0.00001 -0.00018 0.00004 -0.00014 2.64682 R24 2.64075 0.00000 0.00033 -0.00015 0.00018 2.64093 R25 2.61724 0.00002 0.00001 0.00005 0.00006 2.61730 R26 2.04341 0.00002 -0.00006 0.00009 0.00003 2.04344 R27 2.62865 -0.00001 0.00010 -0.00004 0.00006 2.62871 R28 2.63700 0.00002 0.00017 -0.00012 0.00005 2.63705 R29 2.05543 0.00002 -0.00007 0.00008 0.00001 2.05544 R30 2.58590 0.00006 -0.00019 0.00013 -0.00006 2.58584 R31 2.59729 -0.00000 -0.00006 0.00003 -0.00003 2.59726 R32 2.04746 0.00002 -0.00003 0.00007 0.00004 2.04750 R33 2.67948 0.00001 0.00002 -0.00005 -0.00003 2.67945 R34 2.04025 0.00001 -0.00004 0.00004 0.00000 2.04025 R35 2.78522 -0.00004 0.00012 -0.00015 -0.00002 2.78519 R36 2.65124 -0.00001 0.00007 -0.00006 0.00001 2.65125 R37 2.65327 -0.00002 0.00002 -0.00005 -0.00003 2.65324 R38 2.62161 0.00001 0.00005 0.00000 0.00005 2.62167 R39 2.04483 0.00001 -0.00015 0.00010 -0.00005 2.04478 R40 2.64935 -0.00000 -0.00001 -0.00000 -0.00002 2.64933 R41 2.04505 0.00000 -0.00009 0.00005 -0.00004 2.04501 R42 2.65264 -0.00001 0.00007 -0.00005 0.00003 2.65267 R43 2.70197 0.00001 -0.00011 0.00008 -0.00003 2.70194 R44 2.61838 0.00001 -0.00004 0.00005 0.00001 2.61839 R45 2.04550 0.00000 -0.00009 0.00005 -0.00004 2.04545 R46 2.04393 0.00000 -0.00005 0.00004 -0.00001 2.04392 A1 1.55108 -0.00003 0.00017 -0.00023 -0.00006 1.55102 A2 1.92509 -0.00000 0.00001 -0.00005 -0.00004 1.92505 A3 1.79577 0.00005 -0.00051 0.00058 0.00007 1.79584 A4 1.79276 0.00006 -0.00043 0.00056 0.00012 1.79288 A5 1.90877 -0.00001 0.00017 -0.00020 -0.00003 1.90874 A6 2.11761 0.00003 -0.00000 0.00019 0.00018 2.11780 A7 2.25677 -0.00002 -0.00016 0.00001 -0.00016 2.25662 A8 1.96724 -0.00005 0.00029 -0.00032 -0.00002 1.96722 A9 2.00269 -0.00007 0.00056 -0.00071 -0.00014 2.00255 A10 2.15454 0.00003 -0.00031 0.00033 0.00002 2.15456 A11 2.12593 0.00004 -0.00025 0.00038 0.00013 2.12606 A12 1.92479 -0.00003 0.00021 -0.00023 -0.00002 1.92477 A13 2.21321 0.00002 0.00001 0.00012 0.00013 2.21334 A14 2.14518 0.00001 -0.00022 0.00011 -0.00011 2.14507 A15 1.96520 -0.00001 -0.00009 0.00006 -0.00002 1.96518 A16 1.87945 0.00000 0.00012 -0.00007 0.00005 1.87950 A17 1.89944 -0.00000 -0.00007 0.00004 -0.00003 1.89940 A18 1.92845 -0.00001 0.00032 -0.00019 0.00013 1.92858 A19 1.88111 0.00002 -0.00007 0.00010 0.00002 1.88113 A20 1.90968 -0.00000 -0.00023 0.00007 -0.00016 1.90953 A21 1.82722 0.00000 -0.00003 0.00008 0.00005 1.82727 A22 1.96156 -0.00002 0.00051 -0.00038 0.00013 1.96170 A23 1.94573 0.00002 -0.00059 0.00028 -0.00031 1.94542 A24 1.95251 0.00001 0.00013 -0.00005 0.00008 1.95259 A25 1.91084 -0.00001 -0.00048 0.00028 -0.00020 1.91065 A26 1.86695 -0.00001 0.00042 -0.00019 0.00022 1.86717 A27 2.09662 -0.00002 0.00012 -0.00005 0.00007 2.09670 A28 2.14512 -0.00000 0.00028 -0.00021 0.00007 2.14518 A29 2.04099 0.00002 -0.00039 0.00027 -0.00013 2.04086 A30 2.06749 0.00000 0.00032 -0.00008 0.00025 2.06773 A31 2.14566 0.00001 0.00000 0.00003 0.00004 2.14570 A32 2.06914 -0.00001 -0.00030 0.00003 -0.00027 2.06887 A33 2.05405 0.00001 -0.00012 0.00011 -0.00001 2.05403 A34 2.08402 -0.00000 0.00037 -0.00014 0.00023 2.08425 A35 2.14470 -0.00000 -0.00026 0.00004 -0.00022 2.14449 A36 2.08468 0.00001 0.00027 -0.00021 0.00006 2.08474 A37 2.06331 -0.00001 -0.00037 0.00017 -0.00020 2.06310 A38 2.13473 0.00000 0.00011 0.00003 0.00014 2.13487 A39 2.03656 -0.00000 -0.00042 0.00044 0.00002 2.03658 A40 2.02832 0.00001 -0.00012 0.00012 -0.00000 2.02832 A41 2.06404 0.00002 -0.00037 0.00040 0.00003 2.06407 A42 2.19025 -0.00003 0.00046 -0.00047 -0.00001 2.19024 A43 2.23796 -0.00001 0.00026 -0.00023 0.00003 2.23799 A44 2.03714 0.00002 -0.00021 0.00024 0.00003 2.03717 A45 2.00807 -0.00001 -0.00005 -0.00001 -0.00006 2.00801 A46 1.95911 0.00006 -0.00031 0.00038 0.00007 1.95918 A47 2.19538 -0.00003 0.00025 -0.00028 -0.00003 2.19535 A48 2.12757 -0.00003 0.00007 -0.00009 -0.00002 2.12755 A49 1.95908 0.00002 0.00011 0.00003 0.00014 1.95922 A50 2.09678 -0.00002 -0.00007 -0.00009 -0.00016 2.09661 A51 2.22731 0.00001 -0.00004 0.00006 0.00002 2.22733 A52 1.98820 0.00000 -0.00027 0.00015 -0.00013 1.98807 A53 2.11344 -0.00003 0.00020 -0.00023 -0.00003 2.11340 A54 2.18150 0.00003 0.00007 0.00009 0.00016 2.18167 A55 2.11837 -0.00002 -0.00001 -0.00004 -0.00005 2.11832 A56 2.08522 0.00001 -0.00003 0.00004 0.00001 2.08523 A57 2.07959 0.00001 0.00004 -0.00000 0.00004 2.07963 A58 2.10545 -0.00001 -0.00001 -0.00001 -0.00002 2.10543 A59 2.11104 0.00000 0.00010 -0.00006 0.00004 2.11108 A60 2.06667 0.00001 -0.00009 0.00007 -0.00002 2.06665 A61 2.08985 0.00000 -0.00011 0.00007 -0.00004 2.08981 A62 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A63 2.09613 -0.00000 0.00011 -0.00007 0.00004 2.09617 A64 2.09594 0.00000 0.00015 -0.00009 0.00006 2.09600 A65 2.09331 0.00001 -0.00008 0.00006 -0.00002 2.09329 A66 2.09394 -0.00001 -0.00007 0.00003 -0.00004 2.09390 A67 2.08992 -0.00000 -0.00009 0.00005 -0.00004 2.08987 A68 2.09484 -0.00000 0.00011 -0.00008 0.00004 2.09488 A69 2.09843 0.00000 -0.00002 0.00003 0.00001 2.09843 A70 2.10563 -0.00000 0.00001 -0.00001 0.00000 2.10563 A71 2.08497 0.00000 0.00009 -0.00004 0.00005 2.08502 A72 2.09259 -0.00000 -0.00010 0.00005 -0.00005 2.09253 A73 3.14233 -0.00000 0.00032 -0.00025 0.00007 3.14240 A74 3.14262 -0.00007 0.00044 -0.00282 -0.00238 3.14024 D1 -0.00819 -0.00000 -0.00003 0.00004 0.00001 -0.00818 D2 3.08308 0.00000 0.00021 0.00025 0.00046 3.08353 D3 0.00280 0.00000 -0.00016 0.00013 -0.00002 0.00278 D4 3.13823 0.00000 -0.00002 -0.00005 -0.00006 3.13817 D5 -2.81824 0.00002 0.00368 -0.00002 0.00366 -2.81459 D6 -0.69531 0.00002 0.00410 -0.00024 0.00386 -0.69145 D7 1.40062 0.00001 0.00457 -0.00055 0.00402 1.40464 D8 0.00215 -0.00001 0.00004 -0.00017 -0.00013 0.00202 D9 3.13605 -0.00000 0.00016 -0.00012 0.00004 3.13609 D10 -0.00220 -0.00000 -0.00001 -0.00004 -0.00005 -0.00225 D11 -3.14081 0.00000 0.00034 -0.00010 0.00024 -3.14057 D12 -0.00027 -0.00001 0.00003 -0.00031 -0.00027 -0.00054 D13 -3.13449 -0.00001 0.00016 -0.00006 0.00010 -3.13439 D14 -0.00119 0.00001 -0.00004 0.00030 0.00025 -0.00093 D15 -3.13523 0.00001 -0.00017 0.00025 0.00008 -3.13515 D16 0.00164 0.00001 -0.00001 0.00023 0.00021 0.00186 D17 3.14039 0.00000 -0.00035 0.00028 -0.00007 3.14033 D18 3.13510 0.00000 -0.00015 -0.00005 -0.00020 3.13490 D19 -0.00934 -0.00000 -0.00049 0.00001 -0.00048 -0.00982 D20 1.76085 -0.00002 -0.00132 -0.00044 -0.00176 1.75909 D21 -0.36938 -0.00001 -0.00175 -0.00020 -0.00195 -0.37133 D22 -2.43786 -0.00001 -0.00151 -0.00026 -0.00177 -2.43963 D23 -1.37175 -0.00001 -0.00117 -0.00014 -0.00131 -1.37306 D24 2.78120 -0.00000 -0.00160 0.00011 -0.00149 2.77971 D25 0.71273 0.00000 -0.00136 0.00004 -0.00132 0.71141 D26 0.01162 -0.00000 0.00022 -0.00022 -0.00000 0.01161 D27 -3.08189 -0.00000 -0.00001 -0.00041 -0.00042 -3.08232 D28 -0.00963 0.00000 -0.00035 0.00033 -0.00002 -0.00965 D29 -3.14120 -0.00000 -0.00031 0.00001 -0.00030 -3.14150 D30 1.14336 -0.00001 0.00067 -0.00021 0.00046 1.14382 D31 -0.98552 0.00001 0.00000 0.00023 0.00023 -0.98529 D32 -3.05194 0.00001 -0.00029 0.00031 0.00003 -3.05191 D33 -3.03754 -0.00001 0.00099 -0.00039 0.00060 -3.03693 D34 1.11677 0.00000 0.00032 0.00004 0.00037 1.11714 D35 -0.94965 0.00001 0.00004 0.00013 0.00017 -0.94949 D36 -0.95173 -0.00001 0.00086 -0.00035 0.00051 -0.95123 D37 -3.08061 0.00001 0.00019 0.00008 0.00027 -3.08034 D38 1.13615 0.00001 -0.00010 0.00017 0.00007 1.13622 D39 -0.02528 0.00000 -0.00021 0.00017 -0.00004 -0.02531 D40 -3.13326 -0.00000 -0.00038 -0.00019 -0.00056 -3.13383 D41 2.02456 0.00000 0.00017 -0.00001 0.00017 2.02473 D42 -1.08342 -0.00000 0.00001 -0.00037 -0.00036 -1.08378 D43 -2.16627 -0.00000 -0.00007 0.00019 0.00012 -2.16615 D44 1.00893 -0.00001 -0.00024 -0.00017 -0.00041 1.00852 D45 0.11350 -0.00000 -0.00071 -0.00037 -0.00108 0.11242 D46 -3.03487 -0.00000 -0.00100 -0.00022 -0.00122 -3.03609 D47 -1.89996 -0.00001 -0.00004 -0.00080 -0.00084 -1.90080 D48 1.23486 -0.00001 -0.00032 -0.00066 -0.00098 1.23388 D49 2.26432 -0.00001 -0.00017 -0.00079 -0.00096 2.26336 D50 -0.88404 -0.00001 -0.00046 -0.00064 -0.00110 -0.88514 D51 -3.12451 -0.00001 -0.00039 -0.00020 -0.00059 -3.12510 D52 -0.02910 -0.00000 0.00025 -0.00049 -0.00024 -0.02935 D53 -0.01457 0.00000 -0.00022 0.00013 -0.00009 -0.01466 D54 3.08084 0.00000 0.00042 -0.00016 0.00026 3.08110 D55 0.05002 -0.00001 0.00159 -0.00098 0.00061 0.05063 D56 -3.12871 0.00001 0.00052 0.00057 0.00109 -3.12762 D57 -3.05897 -0.00001 0.00142 -0.00133 0.00009 -3.05888 D58 0.04549 0.00001 0.00035 0.00023 0.00057 0.04607 D59 3.13742 -0.00001 0.00042 -0.00080 -0.00038 3.13703 D60 -0.03540 -0.00000 -0.00014 -0.00022 -0.00036 -0.03576 D61 0.03995 -0.00002 -0.00020 -0.00052 -0.00072 0.03923 D62 -3.13286 -0.00001 -0.00076 0.00006 -0.00070 -3.13356 D63 -3.11551 0.00001 -0.00013 0.00052 0.00039 -3.11512 D64 0.05839 0.00001 -0.00039 0.00084 0.00045 0.05884 D65 0.05782 0.00000 0.00045 -0.00008 0.00037 0.05819 D66 -3.05147 0.00000 0.00019 0.00024 0.00043 -3.05104 D67 -0.02741 0.00001 -0.00035 0.00042 0.00008 -0.02733 D68 3.08051 0.00000 -0.00008 0.00009 0.00001 3.08051 D69 3.07973 0.00001 -0.00114 0.00107 -0.00007 3.07966 D70 -0.02404 -0.00001 -0.00006 -0.00051 -0.00057 -0.02461 D71 0.05621 -0.00001 -0.00100 -0.00005 -0.00105 0.05517 D72 -3.14025 -0.00000 -0.00075 0.00019 -0.00056 -3.14081 D73 -3.07870 -0.00001 -0.00072 -0.00019 -0.00091 -3.07961 D74 0.00802 -0.00000 -0.00047 0.00004 -0.00042 0.00760 D75 0.00318 -0.00001 0.00032 -0.00030 0.00003 0.00320 D76 3.13429 0.00000 0.00029 0.00004 0.00032 3.13461 D77 -3.13169 -0.00000 0.00017 -0.00010 0.00007 -3.13162 D78 -0.00058 0.00000 0.00013 0.00024 0.00037 -0.00021 D79 -3.02871 -0.00001 -0.00226 -0.00038 -0.00264 -3.03135 D80 0.11107 -0.00001 -0.00240 -0.00028 -0.00268 0.10838 D81 0.12407 -0.00002 -0.00222 -0.00073 -0.00295 0.12111 D82 -3.01934 -0.00002 -0.00236 -0.00064 -0.00300 -3.02234 D83 3.14088 0.00000 -0.00015 0.00014 -0.00001 3.14088 D84 0.00713 -0.00000 -0.00029 0.00007 -0.00022 0.00692 D85 0.00110 0.00000 -0.00001 0.00005 0.00003 0.00113 D86 -3.13265 -0.00000 -0.00016 -0.00002 -0.00017 -3.13283 D87 3.14090 -0.00000 0.00013 -0.00010 0.00003 3.14093 D88 0.00214 -0.00000 0.00014 -0.00013 0.00001 0.00216 D89 -0.00247 0.00000 0.00000 -0.00001 -0.00001 -0.00248 D90 -3.14122 -0.00000 0.00001 -0.00004 -0.00003 -3.14125 D91 0.00063 -0.00000 0.00004 -0.00010 -0.00006 0.00057 D92 -3.13910 -0.00000 -0.00004 -0.00001 -0.00005 -3.13915 D93 3.13458 0.00000 0.00018 -0.00004 0.00014 3.13472 D94 -0.00515 0.00000 0.00010 0.00006 0.00016 -0.00499 D95 -0.00104 0.00000 -0.00005 0.00011 0.00006 -0.00098 D96 3.14078 0.00000 -0.00006 0.00015 0.00009 3.14087 D97 3.13869 0.00000 0.00003 0.00002 0.00005 3.13874 D98 -0.00267 0.00000 0.00002 0.00006 0.00008 -0.00259 D99 -0.00031 -0.00000 0.00004 -0.00008 -0.00004 -0.00035 D100 3.14091 -0.00000 0.00010 -0.00003 0.00007 3.14097 D101 3.14106 -0.00000 0.00005 -0.00012 -0.00007 3.14099 D102 -0.00091 -0.00000 0.00010 -0.00007 0.00004 -0.00088 D103 0.00207 0.00000 -0.00002 0.00003 0.00001 0.00209 D104 3.14082 0.00000 -0.00002 0.00005 0.00003 3.14085 D105 -3.13914 -0.00000 -0.00007 -0.00002 -0.00009 -3.13923 D106 -0.00040 -0.00000 -0.00008 0.00000 -0.00007 -0.00047 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.017787 0.001800 NO RMS Displacement 0.002983 0.001200 NO Predicted change in Energy=-5.603696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107042 5.351780 7.709549 2 9 0 -0.399595 7.463894 1.395697 3 9 0 2.908402 10.179167 4.789222 4 8 0 2.646722 5.927437 5.019051 5 1 0 1.713591 5.728072 4.870935 6 7 0 5.326360 6.025502 1.714389 7 7 0 4.966739 8.099073 2.539746 8 7 0 4.767767 7.159709 3.506388 9 7 0 1.846988 7.738936 8.744345 10 7 0 0.004689 9.111387 16.006467 11 6 0 5.297614 7.370148 1.489534 12 6 0 4.986888 5.932126 2.989394 13 6 0 4.371690 7.532839 4.850672 14 6 0 2.842820 7.330086 5.104384 15 6 0 1.971257 8.117593 4.071663 16 6 0 1.142990 7.426147 3.178548 17 6 0 0.401050 8.156868 2.265400 18 6 0 0.411426 9.547283 2.224506 19 6 0 1.250271 10.252770 3.088192 20 6 0 1.999673 9.510337 3.959753 21 6 0 2.490880 7.848205 6.455027 22 6 0 2.144785 7.133161 7.576601 23 6 0 1.706245 5.514588 9.331232 24 6 0 1.608393 6.872769 9.726476 25 6 0 1.264463 7.335845 11.082772 26 6 0 1.140176 6.436153 12.152103 27 6 0 0.816609 6.888960 13.422907 28 6 0 0.610945 8.258379 13.641767 29 6 0 0.733304 9.167156 12.578933 30 6 0 1.058373 8.705344 11.313656 31 6 0 0.276426 8.729621 14.949577 32 1 0 5.531328 7.819069 0.536056 33 1 0 4.891320 5.027480 3.567860 34 1 0 1.088316 6.346778 3.142788 35 1 0 -0.264593 10.046358 1.533855 36 1 0 2.512170 8.923656 6.585047 37 1 0 1.549596 4.637768 9.941395 38 1 0 1.300587 5.375702 12.008778 39 1 0 0.724914 6.188523 14.242713 40 1 0 0.573731 10.224151 12.748954 41 1 0 1.152609 9.403316 10.492803 42 1 0 4.647142 8.572430 4.999123 43 1 0 4.912890 6.909435 5.562743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.113999 0.000000 3 F 5.698610 5.461828 0.000000 4 O 2.803822 4.976891 4.265971 0.000000 5 H 2.890351 4.422207 4.609393 0.965618 0.000000 6 N 6.838117 5.912453 5.705616 4.255686 4.806698 7 N 6.515547 5.523571 3.691028 4.030562 4.651780 8 N 5.292884 5.590096 3.770945 2.881922 3.638621 9 N 2.614756 7.689305 4.767004 4.218877 4.366312 10 N 9.348443 14.708918 11.636077 11.740579 11.762960 11 C 7.276135 5.698753 4.948420 4.643935 5.193795 12 C 5.559692 5.822404 5.059333 3.097726 3.781046 13 C 4.249568 5.891244 3.024572 2.362453 3.212956 14 C 3.352901 4.928035 2.867209 1.418859 1.973856 15 C 4.571912 3.634426 2.375546 2.480037 2.532793 16 C 5.075664 2.357870 3.645554 2.809767 2.464390 17 C 6.357491 1.370266 4.092210 4.194759 3.796134 18 C 7.110771 2.384363 3.634823 5.090120 4.825516 19 C 6.790486 3.655738 2.376619 4.938299 4.885257 20 C 5.600545 4.064333 1.400407 3.791828 3.900978 21 C 2.820159 5.839466 2.895274 2.403262 2.758350 22 C 1.786734 6.692296 4.198898 2.871720 3.079096 23 C 1.678392 8.438428 6.620675 4.432815 4.465409 24 C 2.574889 8.589723 6.082662 4.912396 4.989758 25 C 4.003135 9.829798 7.098999 6.376753 6.432229 26 C 4.674076 10.914551 8.446822 7.308140 7.337955 27 C 6.055626 12.102210 9.473204 8.654401 8.676893 28 C 6.773319 12.313352 9.345336 9.161273 9.194878 29 C 6.336810 11.368788 8.150756 8.444453 8.497147 30 C 5.033458 10.101128 6.939957 7.061281 7.127561 31 C 8.196278 13.629627 10.595344 10.587063 10.613848 32 H 8.322995 6.003414 5.526230 5.656542 6.143172 33 H 5.001096 6.216767 5.653633 2.820301 3.505253 34 H 4.783632 2.552284 4.550897 2.474842 1.939139 35 H 8.111899 2.589678 4.547851 6.130893 5.804904 36 H 3.766555 6.126878 2.226723 3.383457 3.713175 37 H 2.408671 9.209522 7.687545 5.205421 5.188952 38 H 4.374278 10.949368 8.819316 7.139522 7.158459 39 H 6.729982 12.959048 10.491013 9.425363 9.435027 40 H 7.175420 11.724454 8.295182 9.083526 9.142056 41 H 5.007234 9.430166 6.017939 6.654027 6.739994 42 H 4.916412 6.299451 2.376736 3.316334 4.088096 43 H 3.861069 6.774525 3.912474 2.528921 3.479904 6 7 8 9 10 6 N 0.000000 7 N 2.260583 0.000000 8 N 2.193106 1.362495 0.000000 9 N 8.028834 6.954107 6.025168 0.000000 10 N 15.559767 14.387470 13.518429 7.616830 0.000000 11 C 1.363620 1.320513 2.095883 8.042084 15.549544 12 C 1.322724 2.213199 1.349910 6.800221 14.295951 13 C 3.608287 2.452567 1.450242 4.645136 12.083636 14 C 4.400225 3.417564 2.507596 3.795808 11.405412 15 C 4.603292 3.364524 3.009575 4.689647 12.136497 16 C 4.648242 3.934711 3.649311 5.618856 12.988120 17 C 5.394906 4.574289 4.647859 6.651476 13.779881 18 C 6.067928 4.790362 5.130443 6.916593 13.794850 19 C 6.030890 4.330282 4.702626 6.218320 13.028279 20 C 5.315316 3.579325 3.659691 5.104263 12.217301 21 C 5.816859 4.639207 3.788497 2.380654 9.950215 22 C 6.761276 5.853744 4.842248 1.348805 8.919419 23 C 8.448820 7.964588 6.782930 2.304771 7.771166 24 C 8.873257 8.026917 6.982369 1.331073 6.857227 25 C 10.294786 9.341984 8.348997 2.443370 5.383526 26 C 11.253384 10.478802 9.403793 3.716132 4.827249 27 C 12.576678 11.710301 10.678123 4.865499 3.503309 28 C 13.018573 11.926995 11.009639 5.077634 2.585918 29 C 12.206739 10.947514 10.130045 4.240775 3.504565 30 C 10.841734 9.624157 8.780776 2.856084 4.826758 31 C 14.421661 13.281587 12.392875 6.477115 1.156115 32 H 2.155774 2.100461 3.136982 8.997599 16.478696 33 H 2.149572 3.239968 2.136690 6.589079 13.974134 34 H 4.483811 4.298414 3.785687 5.821610 13.201953 35 H 6.889022 5.671910 6.127664 7.859652 14.505280 36 H 6.327896 4.803052 4.204446 2.551195 9.751198 37 H 9.158241 8.856744 7.624049 3.337457 7.693186 38 H 11.072648 10.512848 9.353857 4.066934 5.622830 39 H 13.347614 12.593757 11.513320 5.821931 3.488937 40 H 12.727048 11.315583 10.602158 4.882045 3.489046 41 H 10.290305 8.916263 8.180044 2.511857 5.639453 42 H 4.211610 2.524826 2.058784 4.749975 11.958447 43 H 3.970154 3.249099 2.076606 4.495601 11.747783 11 12 13 14 15 11 C 0.000000 12 C 2.100961 0.000000 13 C 3.490137 2.530832 0.000000 14 C 4.369755 3.320317 1.562984 0.000000 15 C 4.276764 3.878351 2.590534 1.564066 0.000000 16 C 4.485176 4.128369 3.637565 2.570505 1.400635 17 C 5.019685 5.148161 4.779019 3.834794 2.393675 18 C 5.399532 5.881265 5.161243 4.372796 2.808750 19 C 5.219790 5.713146 4.499735 3.891443 2.458865 20 C 4.643147 4.761161 3.214140 2.602801 1.397522 21 C 5.723846 4.681029 2.492159 1.488807 2.454181 22 C 6.859219 5.528337 3.542532 2.576410 3.644696 23 C 8.822316 7.152333 5.590469 4.738573 5.874430 24 C 9.039079 7.595217 5.643135 4.805901 5.801567 25 C 10.406618 9.018295 6.966544 6.183233 7.089876 26 C 11.482466 9.950200 8.059547 7.305371 8.295267 27 C 12.756032 11.276745 9.302494 8.573095 9.502028 28 C 13.054907 11.748762 9.589211 8.872987 9.667325 29 C 12.125879 10.978054 8.696831 7.980837 8.660702 30 C 10.782731 9.613393 7.356834 6.605350 7.322929 31 C 14.430290 13.155243 10.963182 10.270000 11.026153 32 H 1.079478 3.142584 4.476896 5.323232 5.026304 33 H 3.157943 1.078026 2.862246 3.443727 4.281283 34 H 4.636672 3.923562 3.886406 2.809456 2.185905 35 H 6.172699 6.828144 6.230101 5.457364 3.893536 36 H 6.011351 5.291711 2.898317 2.200263 2.694332 37 H 9.640928 7.862611 6.500855 5.684864 6.836720 38 H 11.428409 9.759493 8.082289 7.339533 8.424106 39 H 13.599610 12.036086 10.164477 9.449749 10.427126 40 H 12.539336 11.538910 9.167906 8.483149 9.038034 41 H 10.117988 9.113287 6.759793 6.015825 6.599569 42 H 3.766406 3.335513 1.085662 2.193188 2.868347 43 H 4.117195 2.753676 1.090218 2.161534 3.512289 16 17 18 19 20 16 C 0.000000 17 C 1.385016 0.000000 18 C 2.438156 1.391055 0.000000 19 C 2.830101 2.406442 1.395466 0.000000 20 C 2.384960 2.694124 2.352653 1.368367 0.000000 21 C 3.567948 4.692083 5.010819 4.319331 3.038151 22 C 4.520210 5.683084 6.121882 5.538766 4.330544 23 C 6.467366 7.655792 8.273134 7.850722 6.701112 24 C 6.587730 7.666437 8.053901 7.457847 6.353343 25 C 7.905673 8.897506 9.169897 8.510110 7.483739 26 C 9.028000 10.062508 10.429161 9.835302 8.792266 27 C 10.263625 11.237004 11.516729 10.877023 9.890528 28 C 10.509740 11.378757 11.491516 10.759382 9.860901 29 C 9.569023 10.368223 10.366401 9.566608 8.718471 30 C 8.235502 9.088666 9.150960 8.371954 7.457476 31 C 11.874641 12.697714 12.752029 11.998368 11.151472 32 H 5.137574 5.424435 5.661360 5.546508 5.201411 33 H 4.467118 5.626011 6.504051 6.386781 5.348945 34 H 1.081344 2.125693 3.397743 3.909729 3.392066 35 H 3.398795 2.132700 1.087692 2.180225 3.361428 36 H 3.965025 4.868690 4.880201 3.948029 2.738433 37 H 7.326424 8.521979 9.216787 8.864775 7.728166 38 H 9.066538 10.172388 10.673550 10.166867 9.075832 39 H 11.141017 12.142294 12.482662 11.883495 10.881118 40 H 9.987269 10.686832 10.547440 9.684465 8.932687 41 H 7.576781 8.355156 8.302699 7.453816 6.588605 42 H 4.111877 5.067073 5.156562 4.244282 2.994837 43 H 4.490381 5.725841 6.193969 5.542208 4.221505 21 22 23 24 25 21 C 0.000000 22 C 1.374408 0.000000 23 C 3.786024 2.427102 0.000000 24 C 3.525995 2.231028 1.417903 0.000000 25 C 4.814835 3.620675 2.565160 1.473861 0.000000 26 C 6.022870 4.736062 3.021098 2.508690 1.402983 27 C 7.230124 6.000249 4.407058 3.780316 2.424152 28 C 7.439868 6.356495 5.225782 4.271337 2.797608 29 C 6.506223 5.581465 4.983517 3.763842 2.423701 30 C 5.137416 4.197337 3.811912 2.485960 1.404033 31 C 8.822589 7.771759 6.629225 5.701124 4.227411 32 H 6.654276 7.842730 9.863924 10.037366 11.387399 33 H 4.696205 5.295975 6.602911 7.218813 8.657745 34 H 3.897743 4.625281 6.274649 6.625112 8.003289 35 H 6.053300 7.127874 9.231480 8.983250 10.043242 36 H 1.083491 2.079429 4.451156 3.858955 4.930259 37 H 4.831944 3.489053 1.079654 2.246081 2.943411 38 H 6.194693 4.842058 2.711660 2.746790 2.168168 39 H 8.156055 6.880802 5.053697 4.652432 3.404804 40 H 6.995291 6.227011 5.928187 4.630082 3.405228 41 H 4.529125 3.826520 4.096092 2.683033 2.152908 42 H 2.700671 3.869971 6.063533 5.871176 7.069826 43 H 2.746561 3.430465 5.140981 5.315800 6.630503 26 27 28 29 30 26 C 0.000000 27 C 1.387326 0.000000 28 C 2.412404 1.401965 0.000000 29 C 2.793941 2.430928 1.403732 0.000000 30 C 2.420519 2.794037 2.412482 1.385592 0.000000 31 C 3.719129 2.451642 1.429803 2.453595 3.719133 32 H 12.495088 13.753713 14.005814 13.033390 11.702542 33 H 9.473366 10.825449 11.412447 10.752928 9.392313 34 H 9.009908 10.297993 10.682260 9.855020 8.504518 35 H 11.302837 12.348592 12.270492 11.124861 9.959571 36 H 6.249972 7.332888 7.338566 6.257022 4.951862 37 H 2.879070 4.210234 5.261431 5.304555 4.320831 38 H 1.082049 2.126958 3.384094 3.875825 3.410041 39 H 2.145790 1.082174 2.158339 3.411816 3.876204 40 H 3.876341 3.411260 2.159342 1.082408 2.145164 41 H 3.399631 3.875616 3.394151 2.140918 1.081594 42 H 8.247885 9.405700 9.543836 8.551336 7.264314 43 H 7.607696 8.863528 9.251866 8.473086 7.152315 31 32 33 34 35 31 C 0.000000 32 H 15.368562 0.000000 33 H 12.827571 4.170661 0.000000 34 H 12.072174 5.357523 4.047725 0.000000 35 H 13.491038 6.288809 7.477282 4.255104 0.000000 36 H 8.660345 6.850235 5.472108 4.529549 5.872428 37 H 6.591367 10.697442 7.207007 7.025280 10.160258 38 H 4.576678 12.469665 9.179527 8.921538 11.575354 39 H 2.675439 14.616181 11.517789 11.107000 13.318299 40 H 2.676706 13.398398 11.399099 10.371945 11.247792 41 H 4.591775 10.991807 9.004485 7.960483 9.093113 42 H 10.869195 4.611757 3.830772 4.589635 6.189158 43 H 10.626502 5.145627 2.742586 4.560717 7.271764 36 37 38 39 40 36 H 0.000000 37 H 5.528152 0.000000 38 H 6.593388 2.209214 0.000000 39 H 8.325568 4.646104 2.445924 0.000000 40 H 6.591099 6.327905 4.958189 4.305864 0.000000 41 H 4.165217 4.813741 4.306014 4.957786 2.469633 42 H 2.682651 7.035795 8.399629 10.320409 8.909587 43 H 3.296309 5.970328 7.546684 9.664406 9.025369 41 42 43 41 H 0.000000 42 H 6.563737 0.000000 43 H 6.683162 1.775906 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): 0.3069168 0.0580034 0.0547579 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 2788.4632532022 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.39D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= 0.002258 -0.001664 0.000947 Rot= 1.000000 0.000031 -0.000013 -0.000100 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3312 338. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1777 1239. Error on total polarization charges = 0.02555 SCF Done: E(RB3LYP) = -1755.13414923 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0034 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 0.000018444 0.000014315 -0.000060480 2 9 0.000004770 0.000025173 -0.000007523 3 9 -0.000045793 -0.000046723 -0.000030763 4 8 0.000009505 0.000100603 -0.000019229 5 1 0.000004211 0.000000821 -0.000005894 6 7 -0.000000343 0.000025803 -0.000003699 7 7 -0.000001619 0.000003476 0.000005473 8 7 0.000005457 -0.000001641 -0.000022998 9 7 -0.000019396 0.000046843 0.000039528 10 7 0.000059963 -0.000016427 -0.000027163 11 6 -0.000012535 -0.000015743 -0.000004691 12 6 0.000000876 0.000006157 0.000044623 13 6 0.000002311 0.000001379 -0.000007734 14 6 -0.000005597 -0.000094645 0.000059609 15 6 -0.000017035 0.000069815 -0.000008244 16 6 -0.000014849 -0.000046761 0.000004157 17 6 0.000015390 0.000050117 0.000050378 18 6 -0.000004126 -0.000066413 -0.000020463 19 6 -0.000052019 0.000040001 -0.000063847 20 6 0.000113431 -0.000036024 0.000127889 21 6 0.000004851 0.000034036 -0.000069581 22 6 -0.000021509 -0.000076995 0.000033867 23 6 0.000007149 -0.000012725 0.000030478 24 6 -0.000013683 0.000022608 -0.000013786 25 6 0.000018756 0.000004289 -0.000024572 26 6 -0.000018647 0.000022989 0.000007546 27 6 0.000011806 0.000013546 -0.000040512 28 6 0.000045483 0.000000586 -0.000003513 29 6 0.000009596 -0.000034313 0.000011343 30 6 0.000002690 -0.000007674 0.000001038 31 6 -0.000107084 0.000019886 0.000040731 32 1 0.000003793 0.000006250 -0.000009744 33 1 -0.000004205 -0.000021457 -0.000008598 34 1 -0.000008309 -0.000018071 -0.000018890 35 1 -0.000006966 0.000029216 -0.000002913 36 1 0.000014572 0.000010862 0.000015574 37 1 -0.000001005 -0.000012302 0.000002911 38 1 0.000002177 -0.000026240 -0.000009392 39 1 0.000000475 -0.000011241 0.000013961 40 1 0.000002142 0.000010618 0.000009692 41 1 0.000004167 0.000000799 -0.000005332 42 1 -0.000013849 0.000004366 0.000003034 43 1 0.000006555 -0.000019163 -0.000012266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127889 RMS 0.000033449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098997 RMS 0.000018602 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 3 2 4 5 6 7 8 9 10 11 DE= -3.09D-07 DEPred=-5.60D-07 R= 5.51D-01 Trust test= 5.51D-01 RLast= 1.08D-02 DXMaxT set to 4.07D-01 ITU= 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00223 0.00320 0.00772 0.01034 0.01081 Eigenvalues --- 0.01195 0.01447 0.01514 0.01606 0.01720 Eigenvalues --- 0.01758 0.01772 0.01961 0.02033 0.02049 Eigenvalues --- 0.02051 0.02108 0.02120 0.02120 0.02130 Eigenvalues --- 0.02155 0.02157 0.02186 0.02189 0.02192 Eigenvalues --- 0.02246 0.02282 0.02290 0.02343 0.02407 Eigenvalues --- 0.02441 0.02477 0.02500 0.03212 0.03996 Eigenvalues --- 0.04229 0.04909 0.05471 0.06918 0.07430 Eigenvalues --- 0.07779 0.08671 0.09438 0.12124 0.12970 Eigenvalues --- 0.15751 0.15874 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16014 0.16043 0.16153 Eigenvalues --- 0.16264 0.17580 0.19970 0.21400 0.22042 Eigenvalues --- 0.22158 0.22984 0.23220 0.23537 0.23619 Eigenvalues --- 0.23901 0.24017 0.24476 0.24915 0.24960 Eigenvalues --- 0.25010 0.25109 0.25339 0.25767 0.26048 Eigenvalues --- 0.26477 0.27056 0.27363 0.32005 0.32770 Eigenvalues --- 0.33915 0.34601 0.34879 0.35148 0.35235 Eigenvalues --- 0.35328 0.35526 0.35543 0.35608 0.35696 Eigenvalues --- 0.35868 0.36053 0.36092 0.36368 0.36707 Eigenvalues --- 0.38596 0.40995 0.41392 0.41668 0.42157 Eigenvalues --- 0.42419 0.43730 0.44521 0.44889 0.45375 Eigenvalues --- 0.45488 0.46050 0.46439 0.46832 0.48003 Eigenvalues --- 0.48135 0.48724 0.49515 0.50925 0.52116 Eigenvalues --- 0.52763 0.53397 0.54222 0.54431 0.55915 Eigenvalues --- 0.59507 0.63859 1.31098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.48696316D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89830 0.34859 -0.05472 -0.12274 -0.04958 RFO-DIIS coefs: -0.02365 0.01179 -0.00800 Iteration 1 RMS(Cart)= 0.00128933 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37644 -0.00003 0.00006 -0.00014 -0.00008 3.37636 R2 3.17170 0.00003 -0.00009 0.00010 0.00001 3.17171 R3 2.58943 -0.00001 -0.00002 -0.00000 -0.00002 2.58940 R4 2.64639 -0.00007 0.00009 -0.00021 -0.00012 2.64627 R5 1.82475 -0.00000 -0.00002 0.00000 -0.00001 1.82474 R6 2.68126 -0.00010 0.00019 -0.00028 -0.00009 2.68117 R7 2.57687 -0.00001 0.00003 -0.00002 0.00001 2.57688 R8 2.49959 0.00001 -0.00004 0.00008 0.00004 2.49962 R9 2.57474 0.00000 -0.00003 0.00005 0.00002 2.57476 R10 2.49541 0.00000 -0.00001 -0.00000 -0.00001 2.49540 R11 2.55096 -0.00001 0.00002 -0.00005 -0.00003 2.55093 R12 2.74056 -0.00001 -0.00002 0.00002 0.00000 2.74056 R13 2.54887 0.00002 -0.00001 0.00000 -0.00001 2.54886 R14 2.51536 -0.00003 0.00005 -0.00005 -0.00000 2.51536 R15 2.18474 -0.00004 0.00002 -0.00003 -0.00001 2.18473 R16 2.03992 0.00001 -0.00003 0.00005 0.00002 2.03994 R17 2.03717 0.00001 -0.00003 0.00005 0.00002 2.03720 R18 2.95361 -0.00000 0.00003 -0.00001 0.00002 2.95363 R19 2.05160 0.00000 0.00001 -0.00001 0.00000 2.05161 R20 2.06021 0.00001 -0.00001 0.00002 0.00001 2.06022 R21 2.95566 -0.00002 -0.00005 -0.00002 -0.00007 2.95559 R22 2.81344 -0.00003 0.00006 -0.00016 -0.00010 2.81333 R23 2.64682 0.00004 -0.00004 0.00005 0.00001 2.64683 R24 2.64093 -0.00006 0.00007 -0.00009 -0.00002 2.64091 R25 2.61730 0.00001 0.00002 0.00000 0.00002 2.61732 R26 2.04344 0.00002 -0.00002 0.00007 0.00004 2.04349 R27 2.62871 -0.00004 0.00003 -0.00007 -0.00004 2.62868 R28 2.63705 -0.00000 0.00002 -0.00001 0.00001 2.63706 R29 2.05544 0.00002 -0.00002 0.00006 0.00004 2.05548 R30 2.58584 0.00008 -0.00010 0.00018 0.00009 2.58593 R31 2.59726 0.00001 -0.00002 0.00003 0.00001 2.59727 R32 2.04750 0.00001 -0.00001 0.00003 0.00003 2.04753 R33 2.67945 0.00003 -0.00002 0.00004 0.00003 2.67948 R34 2.04025 0.00001 -0.00001 0.00003 0.00002 2.04027 R35 2.78519 -0.00003 0.00005 -0.00011 -0.00006 2.78513 R36 2.65125 -0.00001 0.00002 -0.00003 -0.00001 2.65124 R37 2.65324 -0.00000 0.00001 -0.00002 -0.00002 2.65322 R38 2.62167 -0.00001 0.00002 -0.00002 0.00000 2.62167 R39 2.04478 0.00002 -0.00004 0.00007 0.00003 2.04481 R40 2.64933 -0.00000 -0.00001 -0.00000 -0.00001 2.64932 R41 2.04501 0.00002 -0.00002 0.00004 0.00002 2.04503 R42 2.65267 -0.00002 0.00002 -0.00004 -0.00002 2.65265 R43 2.70194 0.00003 -0.00003 0.00006 0.00003 2.70197 R44 2.61839 0.00001 -0.00001 0.00003 0.00002 2.61841 R45 2.04545 0.00001 -0.00002 0.00004 0.00001 2.04547 R46 2.04392 0.00001 -0.00001 0.00002 0.00001 2.04393 A1 1.55102 -0.00002 0.00006 -0.00013 -0.00006 1.55096 A2 1.92505 0.00000 -0.00000 0.00000 0.00000 1.92505 A3 1.79584 0.00002 -0.00013 0.00020 0.00006 1.79590 A4 1.79288 -0.00000 -0.00010 0.00013 0.00003 1.79291 A5 1.90874 0.00001 0.00002 0.00001 0.00002 1.90876 A6 2.11780 -0.00000 -0.00001 0.00005 0.00004 2.11784 A7 2.25662 -0.00001 -0.00001 -0.00005 -0.00006 2.25655 A8 1.96722 -0.00003 0.00013 -0.00022 -0.00010 1.96712 A9 2.00255 -0.00001 0.00014 -0.00020 -0.00006 2.00248 A10 2.15456 0.00000 -0.00008 0.00010 0.00002 2.15458 A11 2.12606 0.00000 -0.00006 0.00010 0.00004 2.12610 A12 1.92477 -0.00002 0.00007 -0.00013 -0.00006 1.92472 A13 2.21334 -0.00001 0.00000 -0.00000 -0.00000 2.21333 A14 2.14507 0.00003 -0.00007 0.00013 0.00006 2.14513 A15 1.96518 0.00000 -0.00001 -0.00000 -0.00001 1.96517 A16 1.87950 0.00001 -0.00001 0.00004 0.00003 1.87953 A17 1.89940 -0.00002 0.00005 -0.00012 -0.00007 1.89934 A18 1.92858 -0.00002 0.00006 -0.00013 -0.00006 1.92852 A19 1.88113 0.00001 -0.00002 0.00011 0.00008 1.88122 A20 1.90953 0.00001 -0.00008 0.00011 0.00003 1.90956 A21 1.82727 -0.00001 0.00005 -0.00003 0.00002 1.82729 A22 1.96170 -0.00000 0.00025 -0.00030 -0.00006 1.96164 A23 1.94542 0.00003 -0.00023 0.00036 0.00013 1.94555 A24 1.95259 0.00001 -0.00003 0.00002 -0.00001 1.95258 A25 1.91065 0.00001 -0.00017 0.00018 0.00000 1.91065 A26 1.86717 -0.00003 0.00011 -0.00020 -0.00009 1.86709 A27 2.09670 0.00003 0.00016 -0.00013 0.00003 2.09673 A28 2.14518 -0.00006 -0.00004 -0.00004 -0.00008 2.14510 A29 2.04086 0.00003 -0.00012 0.00018 0.00006 2.04091 A30 2.06773 -0.00004 0.00012 -0.00016 -0.00004 2.06769 A31 2.14570 0.00004 0.00002 0.00008 0.00010 2.14580 A32 2.06887 0.00000 -0.00014 0.00007 -0.00006 2.06881 A33 2.05403 0.00001 -0.00003 0.00005 0.00002 2.05405 A34 2.08425 -0.00004 0.00012 -0.00016 -0.00004 2.08421 A35 2.14449 0.00004 -0.00010 0.00012 0.00003 2.14451 A36 2.08474 -0.00000 0.00003 -0.00002 0.00001 2.08474 A37 2.06310 0.00002 -0.00009 0.00010 0.00002 2.06312 A38 2.13487 -0.00002 0.00006 -0.00009 -0.00003 2.13485 A39 2.03658 -0.00001 -0.00004 0.00004 -0.00000 2.03658 A40 2.02832 -0.00001 -0.00008 0.00007 -0.00001 2.02831 A41 2.06407 0.00003 -0.00002 0.00008 0.00006 2.06413 A42 2.19024 -0.00002 0.00009 -0.00014 -0.00005 2.19019 A43 2.23799 -0.00000 0.00008 -0.00007 0.00001 2.23800 A44 2.03717 0.00001 -0.00009 0.00014 0.00005 2.03722 A45 2.00801 -0.00001 0.00001 -0.00007 -0.00006 2.00795 A46 1.95918 0.00005 -0.00014 0.00026 0.00013 1.95930 A47 2.19535 -0.00002 0.00009 -0.00013 -0.00005 2.19531 A48 2.12755 -0.00003 0.00006 -0.00013 -0.00008 2.12748 A49 1.95922 -0.00001 0.00003 -0.00000 0.00002 1.95925 A50 2.09661 -0.00000 -0.00000 -0.00005 -0.00005 2.09656 A51 2.22733 0.00001 -0.00003 0.00005 0.00003 2.22736 A52 1.98807 0.00002 -0.00008 0.00009 0.00001 1.98808 A53 2.11340 -0.00002 0.00006 -0.00013 -0.00007 2.11333 A54 2.18167 0.00001 0.00002 0.00004 0.00006 2.18173 A55 2.11832 -0.00001 0.00002 -0.00005 -0.00003 2.11829 A56 2.08523 0.00001 -0.00002 0.00004 0.00002 2.08526 A57 2.07963 -0.00000 -0.00000 0.00001 0.00001 2.07964 A58 2.10543 -0.00000 0.00001 -0.00002 -0.00001 2.10542 A59 2.11108 -0.00000 0.00003 -0.00003 -0.00001 2.11108 A60 2.06665 0.00001 -0.00003 0.00005 0.00002 2.06667 A61 2.08981 0.00001 -0.00003 0.00004 0.00002 2.08982 A62 2.09721 -0.00000 0.00001 -0.00001 -0.00000 2.09721 A63 2.09617 -0.00001 0.00002 -0.00003 -0.00001 2.09615 A64 2.09600 -0.00001 0.00003 -0.00004 -0.00001 2.09598 A65 2.09329 0.00001 -0.00002 0.00004 0.00002 2.09331 A66 2.09390 -0.00000 -0.00001 0.00000 -0.00001 2.09389 A67 2.08987 0.00001 -0.00002 0.00002 0.00001 2.08988 A68 2.09488 -0.00001 0.00002 -0.00004 -0.00002 2.09486 A69 2.09843 0.00000 -0.00001 0.00002 0.00001 2.09845 A70 2.10563 -0.00000 0.00001 -0.00001 -0.00001 2.10563 A71 2.08502 -0.00000 0.00001 -0.00001 0.00001 2.08502 A72 2.09253 0.00000 -0.00002 0.00002 0.00000 2.09254 A73 3.14240 -0.00001 0.00010 -0.00016 -0.00006 3.14233 A74 3.14024 0.00008 0.00049 0.00101 0.00150 3.14175 D1 -0.00818 0.00000 -0.00033 0.00037 0.00005 -0.00813 D2 3.08353 -0.00000 -0.00011 0.00024 0.00013 3.08366 D3 0.00278 0.00000 0.00026 -0.00026 0.00000 0.00278 D4 3.13817 0.00000 0.00007 -0.00007 -0.00000 3.13816 D5 -2.81459 0.00001 0.00127 -0.00028 0.00099 -2.81360 D6 -0.69145 0.00001 0.00141 -0.00045 0.00096 -0.69048 D7 1.40464 -0.00001 0.00157 -0.00066 0.00091 1.40555 D8 0.00202 0.00000 -0.00005 0.00006 0.00001 0.00202 D9 3.13609 -0.00000 0.00006 -0.00011 -0.00004 3.13605 D10 -0.00225 -0.00000 0.00003 -0.00007 -0.00004 -0.00229 D11 -3.14057 -0.00000 0.00010 -0.00014 -0.00004 -3.14060 D12 -0.00054 0.00000 -0.00003 -0.00002 -0.00005 -0.00059 D13 -3.13439 0.00000 0.00004 0.00004 0.00008 -3.13431 D14 -0.00093 -0.00000 0.00005 -0.00002 0.00002 -0.00091 D15 -3.13515 0.00000 -0.00006 0.00014 0.00007 -3.13507 D16 0.00186 -0.00000 -0.00000 0.00006 0.00005 0.00191 D17 3.14033 0.00000 -0.00007 0.00013 0.00005 3.14038 D18 3.13490 -0.00000 -0.00008 -0.00000 -0.00008 3.13482 D19 -0.00982 0.00000 -0.00015 0.00006 -0.00008 -0.00990 D20 1.75909 -0.00001 -0.00056 -0.00012 -0.00067 1.75841 D21 -0.37133 0.00000 -0.00062 0.00002 -0.00061 -0.37194 D22 -2.43963 -0.00000 -0.00056 -0.00006 -0.00062 -2.44025 D23 -1.37306 -0.00001 -0.00048 -0.00005 -0.00053 -1.37359 D24 2.77971 0.00000 -0.00054 0.00009 -0.00046 2.77925 D25 0.71141 -0.00000 -0.00048 0.00000 -0.00047 0.71094 D26 0.01161 -0.00000 0.00030 -0.00039 -0.00009 0.01153 D27 -3.08232 -0.00000 0.00010 -0.00026 -0.00017 -3.08249 D28 -0.00965 0.00000 -0.00010 0.00019 0.00009 -0.00955 D29 -3.14150 0.00000 -0.00016 0.00011 -0.00006 -3.14155 D30 1.14382 -0.00002 0.00061 -0.00008 0.00052 1.14434 D31 -0.98529 -0.00001 0.00029 0.00029 0.00058 -0.98471 D32 -3.05191 0.00002 0.00028 0.00041 0.00069 -3.05123 D33 -3.03693 -0.00001 0.00063 -0.00013 0.00050 -3.03643 D34 1.11714 -0.00001 0.00032 0.00024 0.00056 1.11770 D35 -0.94949 0.00002 0.00031 0.00036 0.00067 -0.94882 D36 -0.95123 -0.00001 0.00056 -0.00001 0.00055 -0.95067 D37 -3.08034 -0.00000 0.00025 0.00036 0.00061 -3.07973 D38 1.13622 0.00003 0.00024 0.00048 0.00072 1.13694 D39 -0.02531 0.00001 -0.00002 0.00000 -0.00002 -0.02534 D40 -3.13383 0.00000 0.00009 -0.00025 -0.00016 -3.13398 D41 2.02473 -0.00001 0.00019 -0.00023 -0.00004 2.02469 D42 -1.08378 -0.00001 0.00030 -0.00047 -0.00017 -1.08396 D43 -2.16615 -0.00001 0.00003 -0.00012 -0.00010 -2.16625 D44 1.00852 -0.00001 0.00014 -0.00037 -0.00023 1.00829 D45 0.11242 -0.00000 -0.00022 -0.00023 -0.00045 0.11196 D46 -3.03609 0.00000 -0.00025 -0.00023 -0.00047 -3.03656 D47 -1.90080 -0.00001 -0.00005 -0.00050 -0.00055 -1.90136 D48 1.23388 -0.00001 -0.00007 -0.00050 -0.00057 1.23330 D49 2.26336 -0.00001 0.00002 -0.00052 -0.00050 2.26287 D50 -0.88514 -0.00001 -0.00001 -0.00051 -0.00052 -0.88566 D51 -3.12510 0.00000 -0.00007 -0.00001 -0.00008 -3.12518 D52 -0.02935 -0.00000 0.00006 -0.00020 -0.00014 -0.02949 D53 -0.01466 0.00000 -0.00018 0.00022 0.00004 -0.01461 D54 3.08110 -0.00000 -0.00005 0.00003 -0.00002 3.08108 D55 0.05063 -0.00001 0.00042 -0.00037 0.00005 0.05068 D56 -3.12762 -0.00000 0.00012 0.00003 0.00016 -3.12746 D57 -3.05888 -0.00001 0.00053 -0.00060 -0.00008 -3.05895 D58 0.04607 -0.00001 0.00023 -0.00020 0.00003 0.04610 D59 3.13703 -0.00001 0.00024 -0.00054 -0.00030 3.13673 D60 -0.03576 0.00000 -0.00002 -0.00002 -0.00004 -0.03580 D61 0.03923 -0.00000 0.00011 -0.00036 -0.00025 0.03899 D62 -3.13356 0.00001 -0.00015 0.00016 0.00001 -3.13355 D63 -3.11512 0.00000 -0.00007 0.00030 0.00024 -3.11488 D64 0.05884 0.00001 -0.00017 0.00049 0.00032 0.05916 D65 0.05819 -0.00000 0.00020 -0.00023 -0.00003 0.05816 D66 -3.05104 -0.00000 0.00010 -0.00004 0.00006 -3.05098 D67 -0.02733 0.00000 -0.00016 0.00025 0.00009 -0.02724 D68 3.08051 0.00000 -0.00005 0.00006 0.00001 3.08052 D69 3.07966 0.00000 -0.00036 0.00037 0.00001 3.07967 D70 -0.02461 0.00000 -0.00006 -0.00004 -0.00010 -0.02470 D71 0.05517 0.00001 -0.00043 0.00043 -0.00000 0.05516 D72 -3.14081 0.00001 -0.00020 0.00029 0.00009 -3.14072 D73 -3.07961 0.00001 -0.00041 0.00042 0.00002 -3.07959 D74 0.00760 0.00001 -0.00018 0.00029 0.00011 0.00771 D75 0.00320 -0.00000 -0.00016 0.00010 -0.00006 0.00315 D76 3.13461 -0.00000 -0.00009 0.00019 0.00010 3.13471 D77 -3.13162 -0.00000 0.00006 -0.00010 -0.00005 -3.13166 D78 -0.00021 0.00000 0.00012 -0.00001 0.00011 -0.00010 D79 -3.03135 -0.00001 -0.00067 -0.00050 -0.00117 -3.03252 D80 0.10838 -0.00001 -0.00073 -0.00038 -0.00111 0.10728 D81 0.12111 -0.00001 -0.00074 -0.00059 -0.00134 0.11978 D82 -3.02234 -0.00001 -0.00080 -0.00047 -0.00127 -3.02361 D83 3.14088 0.00000 -0.00005 0.00011 0.00006 3.14094 D84 0.00692 0.00000 -0.00008 0.00006 -0.00002 0.00689 D85 0.00113 -0.00000 0.00001 -0.00001 0.00000 0.00113 D86 -3.13283 -0.00000 -0.00002 -0.00006 -0.00008 -3.13291 D87 3.14093 -0.00000 0.00004 -0.00008 -0.00004 3.14089 D88 0.00216 -0.00000 0.00004 -0.00011 -0.00006 0.00209 D89 -0.00248 0.00000 -0.00002 0.00004 0.00002 -0.00246 D90 -3.14125 -0.00000 -0.00002 0.00001 -0.00000 -3.14126 D91 0.00057 0.00000 0.00001 -0.00001 0.00001 0.00058 D92 -3.13915 -0.00000 -0.00002 -0.00002 -0.00003 -3.13918 D93 3.13472 0.00000 0.00005 0.00004 0.00009 3.13481 D94 -0.00499 0.00000 0.00002 0.00003 0.00005 -0.00495 D95 -0.00098 -0.00000 -0.00004 0.00000 -0.00003 -0.00101 D96 3.14087 -0.00001 -0.00004 -0.00006 -0.00010 3.14077 D97 3.13874 -0.00000 -0.00001 0.00001 0.00000 3.13874 D98 -0.00259 -0.00000 -0.00001 -0.00005 -0.00006 -0.00265 D99 -0.00035 0.00000 0.00003 0.00002 0.00005 -0.00029 D100 3.14097 0.00000 0.00004 -0.00001 0.00003 3.14100 D101 3.14099 0.00001 0.00003 0.00008 0.00012 3.14111 D102 -0.00088 0.00000 0.00005 0.00005 0.00009 -0.00078 D103 0.00209 -0.00000 -0.00000 -0.00004 -0.00005 0.00204 D104 3.14085 -0.00000 -0.00001 -0.00002 -0.00002 3.14083 D105 -3.13923 0.00000 -0.00002 -0.00000 -0.00002 -3.13926 D106 -0.00047 0.00000 -0.00002 0.00002 0.00000 -0.00047 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006780 0.001800 NO RMS Displacement 0.001289 0.001200 NO Predicted change in Energy=-2.256291D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106818 5.351536 7.709619 2 9 0 -0.399376 7.462920 1.396137 3 9 0 2.908151 10.178563 4.789733 4 8 0 2.647435 5.926977 5.019274 5 1 0 1.714454 5.727499 4.870412 6 7 0 5.326399 6.027075 1.713482 7 7 0 4.965833 8.100102 2.539666 8 7 0 4.767914 7.160283 3.506096 9 7 0 1.847299 7.738833 8.744396 10 7 0 0.005516 9.112129 16.006403 11 6 0 5.296710 7.371775 1.489046 12 6 0 4.987539 5.933012 2.988618 13 6 0 4.372112 7.532651 4.850675 14 6 0 2.843310 7.329610 5.104616 15 6 0 1.971472 8.116910 4.072022 16 6 0 1.143229 7.425318 3.178989 17 6 0 0.400979 8.155972 2.266024 18 6 0 0.410978 9.546375 2.225273 19 6 0 1.249729 10.252009 3.088938 20 6 0 1.999538 9.509666 3.960297 21 6 0 2.491449 7.847812 6.455189 22 6 0 2.145072 7.132871 7.576749 23 6 0 1.705762 5.514501 9.331229 24 6 0 1.608214 6.872724 9.726456 25 6 0 1.264291 7.335973 11.082660 26 6 0 1.138121 6.436179 12.151676 27 6 0 0.814512 6.889126 13.422421 28 6 0 0.610695 8.258775 13.641541 29 6 0 0.734980 9.167649 12.579024 30 6 0 1.060053 8.705700 11.313789 31 6 0 0.276017 8.730162 14.949275 32 1 0 5.529766 7.821156 0.535613 33 1 0 4.892777 5.028080 3.566790 34 1 0 1.088782 6.345921 3.143043 35 1 0 -0.265313 10.045365 1.534799 36 1 0 2.513049 8.923264 6.585272 37 1 0 1.548750 4.637700 9.941346 38 1 0 1.297010 5.375513 12.008127 39 1 0 0.721327 6.188600 14.241995 40 1 0 0.576856 10.224833 12.749260 41 1 0 1.155751 9.403758 10.493171 42 1 0 4.647428 8.572209 4.999628 43 1 0 4.913614 6.908913 5.562233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.113299 0.000000 3 F 5.698076 5.461771 0.000000 4 O 2.803812 4.976877 4.265753 0.000000 5 H 2.890743 4.421601 4.609055 0.965612 0.000000 6 N 6.839278 5.911587 5.704920 4.256187 4.806465 7 N 6.515904 5.522601 3.690103 4.030619 4.651138 8 N 5.293638 5.589670 3.770472 2.882218 3.638385 9 N 2.614824 7.688991 4.766240 4.218954 4.367019 10 N 9.348484 14.708627 11.635130 11.740611 11.763778 11 C 7.276834 5.697573 4.947506 4.644201 5.193250 12 C 5.560982 5.821981 5.058910 3.098335 3.781067 13 C 4.249987 5.891163 3.024525 2.362441 3.212804 14 C 3.352796 4.928043 2.867035 1.418813 1.973810 15 C 4.571404 3.634416 2.375477 2.479923 2.532345 16 C 5.075006 2.357882 3.645518 2.809681 2.463696 17 C 6.356688 1.370253 4.092174 4.194684 3.795463 18 C 7.109895 2.384308 3.634830 5.090012 4.824896 19 C 6.789694 3.655699 2.376649 4.938186 4.884753 20 C 5.599908 4.064342 1.400345 3.791683 3.900559 21 C 2.820094 5.839436 2.894786 2.403287 2.758797 22 C 1.786693 6.692018 4.198332 2.871798 3.079733 23 C 1.678398 8.437632 6.620000 4.432814 4.465907 24 C 2.574927 8.589120 6.081912 4.912432 4.990390 25 C 4.003155 9.829173 7.098136 6.376756 6.432873 26 C 4.674044 10.913281 8.446102 7.308110 7.338336 27 C 6.055604 12.101003 9.472435 8.654375 8.677333 28 C 6.773339 12.312739 9.344431 9.161282 9.195560 29 C 6.336858 11.368810 8.149704 8.444482 8.498041 30 C 5.033505 10.101201 6.938883 7.061303 7.128466 31 C 8.196314 13.628999 10.594446 10.587086 10.614545 32 H 8.323579 6.001963 5.525195 5.656763 6.142516 33 H 5.002922 6.216677 5.653477 2.821220 3.505761 34 H 4.783181 2.552251 4.550916 2.474905 1.938483 35 H 8.110947 2.589638 4.547880 6.130807 5.804288 36 H 3.766487 6.127148 2.226172 3.383511 3.713679 37 H 2.408652 9.208565 7.686888 5.205395 5.189363 38 H 4.374189 10.947572 8.818746 7.139456 7.158570 39 H 6.729947 12.957466 10.490341 9.425334 9.435331 40 H 7.175499 11.724956 8.294043 9.083587 9.143105 41 H 5.007314 9.430869 6.016680 6.654072 6.741101 42 H 4.916451 6.299675 2.376871 3.316264 4.087959 43 H 3.861968 6.774300 3.912704 2.528748 3.479796 6 7 8 9 10 6 N 0.000000 7 N 2.260537 0.000000 8 N 2.193065 1.362504 0.000000 9 N 8.029197 6.953736 6.025321 0.000000 10 N 15.560108 14.386867 13.518425 7.616748 0.000000 11 C 1.363624 1.320508 2.095912 8.041969 15.549252 12 C 1.322743 2.213212 1.349894 6.800814 14.296505 13 C 3.608242 2.452604 1.450244 4.645240 12.083550 14 C 4.400242 3.417270 2.507596 3.795721 11.405236 15 C 4.602789 3.363718 3.009235 4.689290 12.136099 16 C 4.647764 3.934001 3.649052 5.618519 12.987774 17 C 5.394189 4.573390 4.647505 6.650951 13.779283 18 C 6.067023 4.789285 5.129994 6.915865 13.793930 19 C 6.030024 4.329184 4.702172 6.217503 13.027214 20 C 5.314567 3.578264 3.659208 5.103589 12.216498 21 C 5.816856 4.638701 3.788421 2.380604 9.950078 22 C 6.761770 5.853583 4.842547 1.348799 8.919318 23 C 8.449960 7.964843 6.783623 2.304791 7.771211 24 C 8.873995 8.026831 6.982784 1.331071 6.857208 25 C 10.295409 9.341738 8.349285 2.443292 5.383538 26 C 11.254552 10.479062 9.404561 3.716100 4.827258 27 C 12.577739 11.710435 10.678783 4.865447 3.503310 28 C 13.019099 11.926610 11.009831 5.077554 2.585929 29 C 12.206734 10.946620 10.129763 4.240654 3.504586 30 C 10.841708 9.623258 8.780467 2.855936 4.826786 31 C 14.422180 13.281180 12.393062 6.477051 1.156109 32 H 2.155797 2.100491 3.137028 8.997303 16.478146 33 H 2.149598 3.240006 2.136718 6.590199 13.975290 34 H 4.483604 4.297992 3.785632 5.821572 13.201947 35 H 6.888093 5.670864 6.127241 7.858849 14.504193 36 H 6.327495 4.802153 4.204026 2.551062 9.750954 37 H 9.159626 8.857175 7.624885 3.337491 7.693309 38 H 11.074305 10.513582 9.355058 4.066945 5.622851 39 H 13.349024 12.594212 11.514276 5.821910 3.488916 40 H 12.726655 11.314301 10.601533 4.881921 3.489058 41 H 10.289764 8.914846 8.179249 2.511658 5.639487 42 H 4.211588 2.525011 2.058807 4.749581 11.957757 43 H 3.970003 3.249242 2.076563 4.496355 11.748373 11 12 13 14 15 11 C 0.000000 12 C 2.101033 0.000000 13 C 3.490174 2.530780 0.000000 14 C 4.369588 3.320490 1.562994 0.000000 15 C 4.276003 3.878123 2.590509 1.564032 0.000000 16 C 4.484437 4.128187 3.637546 2.570501 1.400640 17 C 5.018650 5.147837 4.779001 3.834770 2.393659 18 C 5.398268 5.880816 5.161241 4.372746 2.808735 19 C 5.218569 5.712707 4.499767 3.891385 2.458864 20 C 4.642091 4.760752 3.214105 2.602702 1.397511 21 C 5.723520 4.681242 2.492125 1.488753 2.454032 22 C 6.859302 5.529034 3.542741 2.576370 3.644390 23 C 8.822937 7.153595 5.590860 4.738448 5.873874 24 C 9.039302 7.596141 5.643393 4.805789 5.801085 25 C 10.406687 9.019113 6.966698 6.183070 7.089360 26 C 11.483069 9.951523 8.060122 7.305267 8.294584 27 C 12.756508 11.277967 9.302982 8.572976 9.501367 28 C 13.054832 11.749498 9.589309 8.872823 9.666826 29 C 12.125270 10.978298 8.696513 7.980615 8.660373 30 C 10.782124 9.613605 7.356468 6.605108 7.322605 31 C 14.430189 13.155979 10.963291 10.269851 11.025665 32 H 1.079488 3.142664 4.476959 5.323012 5.025448 33 H 3.158019 1.078037 2.862224 3.444164 4.281373 34 H 4.636242 3.923601 3.886463 2.809587 2.185989 35 H 6.171408 6.827700 6.230127 5.457331 3.893539 36 H 6.010608 5.291561 2.898059 2.200260 2.694427 37 H 9.641771 7.864065 6.501311 5.684735 6.836122 38 H 11.429511 9.761268 8.083231 7.339482 8.423296 39 H 13.600432 12.037623 10.165215 9.449677 10.426389 40 H 12.538317 11.538803 9.167304 8.482906 9.037851 41 H 10.116856 9.113012 6.758978 6.015518 6.599434 42 H 3.766537 3.335446 1.085664 2.193152 2.868535 43 H 4.117264 2.753424 1.090224 2.161610 3.512291 16 17 18 19 20 16 C 0.000000 17 C 1.385026 0.000000 18 C 2.438165 1.391036 0.000000 19 C 2.830129 2.406436 1.395471 0.000000 20 C 2.384997 2.694149 2.352696 1.368413 0.000000 21 C 3.567868 4.691922 5.010555 4.318990 3.037798 22 C 4.519901 5.682640 6.121305 5.538150 4.330018 23 C 6.466662 7.654865 8.272067 7.849723 6.700340 24 C 6.587177 7.665651 8.052921 7.456858 6.352573 25 C 7.905103 8.896673 9.168824 8.509000 7.482886 26 C 9.027044 10.061172 10.427633 9.833933 8.791305 27 C 10.262721 11.235707 11.515204 10.875627 9.889555 28 C 10.509197 11.377914 11.490386 10.758196 9.860025 29 C 9.568858 10.367884 10.365741 9.565696 8.717714 30 C 8.235367 9.088379 9.150364 8.371094 7.456730 31 C 11.874103 12.696857 12.750869 11.997155 11.150596 32 H 5.136714 5.423180 5.659799 5.545019 5.200196 33 H 4.467242 5.626007 6.503936 6.386672 5.348859 34 H 1.081367 2.125682 3.397739 3.909777 3.392147 35 H 3.398823 2.132707 1.087711 2.180229 3.361483 36 H 3.965225 4.868828 4.880222 3.947898 2.738257 37 H 7.325621 8.520926 9.215606 8.863711 7.727367 38 H 9.065265 10.170664 10.671709 10.165352 9.074818 39 H 11.139909 12.140719 12.480888 11.881969 10.880101 40 H 9.987399 10.686878 10.547138 9.683766 8.932041 41 H 7.577047 8.355393 8.302600 7.453256 6.587991 42 H 4.112115 5.067363 5.156894 4.244623 2.995055 43 H 4.490248 5.725734 6.193968 5.542340 4.221605 21 22 23 24 25 21 C 0.000000 22 C 1.374414 0.000000 23 C 3.785928 2.426997 0.000000 24 C 3.525917 2.230950 1.417918 0.000000 25 C 4.814706 3.620558 2.565185 1.473829 0.000000 26 C 6.022804 4.735957 3.021031 2.508634 1.402976 27 C 7.230043 6.000140 4.407014 3.780263 2.424139 28 C 7.439743 6.356389 5.225802 4.271308 2.797609 29 C 6.506037 5.581348 4.983582 3.763823 2.423698 30 C 5.137204 4.197205 3.811986 2.485942 1.404025 31 C 8.822482 7.771670 6.629260 5.701111 4.227429 32 H 6.653831 7.842671 9.864407 10.037415 11.387269 33 H 4.696819 5.297150 6.604727 7.220287 8.659133 34 H 3.897879 4.625233 6.274198 6.624852 8.003033 35 H 6.053033 7.127253 9.230287 8.982150 10.042020 36 H 1.083506 2.079409 4.451029 3.858819 4.930050 37 H 4.831851 3.488953 1.079664 2.246117 2.943500 38 H 6.194681 4.841966 2.711491 2.746727 2.168170 39 H 8.156020 6.880712 5.053627 4.652384 3.404801 40 H 6.995086 6.226910 5.928288 4.630084 3.405236 41 H 4.528836 3.826382 4.096211 2.683041 2.152907 42 H 2.700306 3.869758 6.063476 5.870943 7.069454 43 H 2.746959 3.431217 5.141987 5.316740 6.631369 26 27 28 29 30 26 C 0.000000 27 C 1.387327 0.000000 28 C 2.412412 1.401961 0.000000 29 C 2.793936 2.430908 1.403723 0.000000 30 C 2.420512 2.794023 2.412487 1.385601 0.000000 31 C 3.719159 2.451668 1.429820 2.453595 3.719149 32 H 12.495504 13.753986 14.005503 13.032528 11.701702 33 H 9.475254 10.827243 11.413773 10.753775 9.393117 34 H 9.009220 10.297373 10.682042 9.855205 8.504732 35 H 11.301059 12.346798 12.269168 11.124113 9.958913 36 H 6.249869 7.332759 7.338353 6.256702 4.951505 37 H 2.879010 4.210214 5.261518 5.304716 4.321001 38 H 1.082064 2.126982 3.384120 3.875835 3.410044 39 H 2.145798 1.082183 2.158335 3.411801 3.876199 40 H 3.876342 3.411242 2.159327 1.082414 2.145185 41 H 3.399628 3.875606 3.394157 2.140930 1.081599 42 H 8.248008 9.405713 9.543380 8.550382 7.263312 43 H 7.609111 8.864850 9.252699 8.473383 7.152535 31 32 33 34 35 31 C 0.000000 32 H 15.368209 0.000000 33 H 12.828906 4.170739 0.000000 34 H 12.071964 5.356991 4.048042 0.000000 35 H 13.489662 6.287163 7.477167 4.255104 0.000000 36 H 8.660147 6.849350 5.472366 4.529920 5.872452 37 H 6.591468 10.698163 7.209013 7.024707 10.158922 38 H 4.576729 12.470605 9.181853 8.920469 11.573201 39 H 2.675459 14.616814 11.519887 11.106147 13.316190 40 H 2.676680 13.397095 11.399612 10.372436 11.247471 41 H 4.591789 10.990432 9.004813 7.961107 9.093048 42 H 10.868747 4.611945 3.830675 4.589905 6.189527 43 H 10.627361 5.145750 2.742218 4.560568 7.271784 36 37 38 39 40 36 H 0.000000 37 H 5.528034 0.000000 38 H 6.593379 2.208920 0.000000 39 H 8.325507 4.646020 2.445953 0.000000 40 H 6.590726 6.328113 4.958205 4.305845 0.000000 41 H 4.164710 4.813965 4.306019 4.957786 2.469660 42 H 2.681991 7.035818 8.400192 10.320717 8.908283 43 H 3.296502 5.971377 7.548555 9.666042 9.025305 41 42 43 41 H 0.000000 42 H 6.562186 0.000000 43 H 6.682808 1.775931 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): 0.3069668 0.0580037 0.0547630 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 2788.5242605622 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= 0.001279 -0.000852 0.000580 Rot= 1.000000 0.000016 -0.000006 -0.000051 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= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2885 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2333 1657. Error on total polarization charges = 0.02555 SCF Done: E(RB3LYP) = -1755.13414943 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0034 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 0.000012701 0.000024966 -0.000043930 2 9 -0.000009132 0.000015070 -0.000002396 3 9 -0.000029116 -0.000023978 -0.000031335 4 8 0.000007149 0.000076282 -0.000006551 5 1 0.000002387 -0.000003672 0.000001746 6 7 -0.000000032 0.000004279 -0.000010625 7 7 0.000002254 0.000016197 0.000021025 8 7 -0.000001829 0.000008529 -0.000018480 9 7 -0.000021809 0.000014564 0.000029393 10 7 0.000003466 -0.000015786 -0.000028114 11 6 -0.000013781 -0.000039740 0.000018964 12 6 0.000010334 0.000015643 0.000007237 13 6 0.000004242 0.000017328 -0.000018959 14 6 0.000019403 -0.000089847 0.000032966 15 6 -0.000027868 0.000078036 -0.000003833 16 6 -0.000022966 -0.000044534 -0.000006372 17 6 0.000036033 0.000035502 0.000037163 18 6 -0.000006435 -0.000043007 -0.000011104 19 6 -0.000032406 0.000036679 -0.000045250 20 6 0.000065132 -0.000036665 0.000088480 21 6 0.000000999 0.000029028 -0.000032019 22 6 -0.000011155 -0.000050136 -0.000006399 23 6 -0.000002831 -0.000019180 0.000039920 24 6 -0.000002877 0.000016987 -0.000014691 25 6 0.000009583 -0.000006268 -0.000013645 26 6 -0.000013790 0.000016395 0.000018062 27 6 0.000006098 0.000000638 -0.000031514 28 6 -0.000002898 0.000000285 -0.000006132 29 6 0.000003662 -0.000027406 0.000002484 30 6 0.000005942 0.000004145 0.000008279 31 6 0.000003281 0.000017057 0.000043309 32 1 -0.000000377 0.000003471 -0.000002568 33 1 -0.000002107 -0.000013858 -0.000010809 34 1 -0.000003853 -0.000003438 -0.000018811 35 1 0.000002138 0.000021526 0.000002434 36 1 0.000012621 -0.000002529 0.000007217 37 1 0.000001165 -0.000003730 0.000002878 38 1 0.000001733 -0.000014688 -0.000004198 39 1 -0.000000800 -0.000008206 0.000009051 40 1 0.000002020 0.000005958 0.000006127 41 1 0.000004216 -0.000001518 -0.000001832 42 1 -0.000006133 0.000002764 0.000000696 43 1 -0.000004363 -0.000013143 -0.000007864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089847 RMS 0.000024227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071167 RMS 0.000012038 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 3 2 4 5 6 7 8 9 10 11 12 DE= -2.00D-07 DEPred=-2.26D-07 R= 8.85D-01 Trust test= 8.85D-01 RLast= 4.33D-03 DXMaxT set to 4.07D-01 ITU= 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00223 0.00362 0.00767 0.01023 0.01078 Eigenvalues --- 0.01171 0.01462 0.01514 0.01620 0.01719 Eigenvalues --- 0.01757 0.01774 0.01973 0.02038 0.02050 Eigenvalues --- 0.02054 0.02113 0.02120 0.02129 0.02155 Eigenvalues --- 0.02157 0.02181 0.02188 0.02192 0.02213 Eigenvalues --- 0.02247 0.02286 0.02320 0.02332 0.02400 Eigenvalues --- 0.02453 0.02489 0.02501 0.03397 0.04142 Eigenvalues --- 0.04893 0.05458 0.06109 0.06909 0.07330 Eigenvalues --- 0.07837 0.08661 0.09451 0.11989 0.12919 Eigenvalues --- 0.15718 0.15868 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16017 0.16052 0.16150 Eigenvalues --- 0.16208 0.17760 0.19859 0.21152 0.22043 Eigenvalues --- 0.22182 0.22991 0.23168 0.23617 0.23716 Eigenvalues --- 0.23854 0.24064 0.24396 0.24942 0.24990 Eigenvalues --- 0.25015 0.25103 0.25299 0.25768 0.26086 Eigenvalues --- 0.26307 0.26898 0.27339 0.32229 0.32819 Eigenvalues --- 0.34066 0.34598 0.34918 0.35164 0.35296 Eigenvalues --- 0.35422 0.35534 0.35544 0.35597 0.35697 Eigenvalues --- 0.35878 0.36037 0.36095 0.36515 0.36648 Eigenvalues --- 0.38511 0.40998 0.41397 0.41544 0.42039 Eigenvalues --- 0.42217 0.43778 0.44400 0.44915 0.45259 Eigenvalues --- 0.45410 0.46083 0.46447 0.46692 0.47785 Eigenvalues --- 0.48096 0.48587 0.48860 0.51239 0.51520 Eigenvalues --- 0.52864 0.53375 0.54201 0.54468 0.55157 Eigenvalues --- 0.60369 0.65810 1.30916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.98722287D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48262 -0.18072 -0.07636 -0.33011 0.05721 RFO-DIIS coefs: 0.02831 0.02540 0.00014 -0.00648 Iteration 1 RMS(Cart)= 0.00182671 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000189 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 3.37636 -0.00002 -0.00007 -0.00005 -0.00011 3.37625 R2 3.17171 0.00004 -0.00002 0.00004 0.00002 3.17174 R3 2.58940 0.00000 -0.00007 0.00005 -0.00002 2.58938 R4 2.64627 -0.00005 -0.00016 0.00003 -0.00013 2.64614 R5 1.82474 -0.00000 -0.00002 -0.00000 -0.00002 1.82472 R6 2.68117 -0.00007 0.00006 -0.00017 -0.00011 2.68106 R7 2.57688 -0.00002 0.00003 -0.00004 -0.00000 2.57687 R8 2.49962 -0.00001 0.00010 -0.00007 0.00003 2.49965 R9 2.57476 -0.00002 0.00009 -0.00010 -0.00000 2.57476 R10 2.49540 0.00001 -0.00002 0.00002 0.00000 2.49540 R11 2.55093 0.00001 -0.00007 0.00005 -0.00003 2.55090 R12 2.74056 -0.00001 0.00004 -0.00004 -0.00000 2.74056 R13 2.54886 0.00003 -0.00007 0.00008 0.00001 2.54887 R14 2.51536 -0.00001 0.00007 -0.00007 0.00000 2.51536 R15 2.18473 -0.00003 0.00001 -0.00002 -0.00001 2.18472 R16 2.03994 0.00000 0.00003 -0.00002 0.00002 2.03995 R17 2.03720 0.00001 0.00002 0.00000 0.00002 2.03722 R18 2.95363 0.00000 0.00004 -0.00000 0.00004 2.95367 R19 2.05161 0.00000 0.00002 -0.00001 0.00001 2.05162 R20 2.06022 0.00000 0.00001 -0.00001 0.00000 2.06023 R21 2.95559 0.00002 -0.00012 0.00009 -0.00003 2.95556 R22 2.81333 -0.00001 -0.00018 0.00008 -0.00010 2.81323 R23 2.64683 0.00003 -0.00004 0.00007 0.00003 2.64686 R24 2.64091 -0.00003 0.00001 -0.00004 -0.00003 2.64088 R25 2.61732 -0.00001 0.00005 -0.00003 0.00002 2.61733 R26 2.04349 0.00001 0.00004 0.00000 0.00004 2.04353 R27 2.62868 -0.00002 0.00001 -0.00006 -0.00005 2.62863 R28 2.63706 -0.00001 -0.00000 0.00002 0.00002 2.63708 R29 2.05548 0.00001 0.00003 0.00000 0.00003 2.05551 R30 2.58593 0.00005 0.00003 0.00007 0.00011 2.58604 R31 2.59727 0.00002 0.00001 0.00001 0.00002 2.59728 R32 2.04753 -0.00000 0.00004 -0.00002 0.00002 2.04755 R33 2.67948 0.00002 -0.00003 0.00008 0.00005 2.67952 R34 2.04027 0.00000 0.00002 0.00000 0.00002 2.04029 R35 2.78513 -0.00000 -0.00005 0.00001 -0.00004 2.78509 R36 2.65124 0.00000 -0.00001 0.00001 0.00000 2.65124 R37 2.65322 0.00000 -0.00003 0.00003 -0.00001 2.65321 R38 2.62167 -0.00001 0.00003 -0.00004 -0.00001 2.62166 R39 2.04481 0.00001 0.00001 0.00002 0.00003 2.04483 R40 2.64932 0.00000 -0.00002 0.00001 -0.00001 2.64931 R41 2.04503 0.00001 -0.00000 0.00002 0.00002 2.04505 R42 2.65265 -0.00001 -0.00000 -0.00002 -0.00002 2.65263 R43 2.70197 0.00001 0.00001 0.00002 0.00003 2.70200 R44 2.61841 0.00000 0.00003 -0.00002 0.00001 2.61842 R45 2.04547 0.00001 -0.00001 0.00002 0.00001 2.04548 R46 2.04393 0.00000 0.00001 -0.00000 0.00001 2.04393 A1 1.55096 0.00000 -0.00008 0.00005 -0.00003 1.55093 A2 1.92505 0.00001 -0.00001 0.00007 0.00005 1.92510 A3 1.79590 -0.00001 0.00022 -0.00021 0.00001 1.79592 A4 1.79291 -0.00002 0.00025 -0.00025 0.00000 1.79291 A5 1.90876 0.00001 -0.00009 0.00011 0.00002 1.90878 A6 2.11784 -0.00000 0.00017 -0.00010 0.00007 2.11791 A7 2.25655 -0.00001 -0.00008 -0.00001 -0.00009 2.25646 A8 1.96712 -0.00000 -0.00009 0.00003 -0.00006 1.96706 A9 2.00248 0.00002 -0.00031 0.00029 -0.00001 2.00247 A10 2.15458 -0.00001 0.00012 -0.00013 -0.00001 2.15457 A11 2.12610 -0.00001 0.00019 -0.00017 0.00002 2.12612 A12 1.92472 0.00000 -0.00007 0.00005 -0.00002 1.92470 A13 2.21333 -0.00002 0.00010 -0.00014 -0.00005 2.21329 A14 2.14513 0.00001 -0.00002 0.00009 0.00007 2.14520 A15 1.96517 0.00001 0.00003 -0.00002 0.00002 1.96518 A16 1.87953 0.00001 -0.00000 0.00010 0.00010 1.87963 A17 1.89934 -0.00001 -0.00001 -0.00014 -0.00015 1.89919 A18 1.92852 -0.00001 0.00001 -0.00002 -0.00001 1.92851 A19 1.88122 -0.00000 0.00001 -0.00002 -0.00001 1.88121 A20 1.90956 0.00001 -0.00006 0.00010 0.00004 1.90960 A21 1.82729 -0.00001 0.00010 -0.00006 0.00004 1.82733 A22 1.96164 0.00001 0.00003 0.00004 0.00007 1.96172 A23 1.94555 0.00001 -0.00007 0.00011 0.00004 1.94560 A24 1.95258 0.00001 -0.00003 0.00004 0.00001 1.95259 A25 1.91065 0.00002 -0.00004 0.00003 -0.00001 1.91064 A26 1.86709 -0.00002 0.00001 -0.00016 -0.00015 1.86693 A27 2.09673 0.00002 0.00009 0.00002 0.00011 2.09684 A28 2.14510 -0.00003 -0.00011 -0.00005 -0.00016 2.14494 A29 2.04091 0.00002 0.00002 0.00002 0.00004 2.04096 A30 2.06769 -0.00003 0.00009 -0.00016 -0.00007 2.06762 A31 2.14580 0.00003 0.00006 0.00014 0.00020 2.14600 A32 2.06881 0.00000 -0.00015 0.00002 -0.00013 2.06868 A33 2.05405 0.00000 0.00003 -0.00003 0.00001 2.05406 A34 2.08421 -0.00003 0.00006 -0.00012 -0.00005 2.08416 A35 2.14451 0.00003 -0.00010 0.00015 0.00005 2.14456 A36 2.08474 0.00000 -0.00003 0.00007 0.00004 2.08478 A37 2.06312 0.00002 -0.00005 0.00008 0.00002 2.06314 A38 2.13485 -0.00002 0.00008 -0.00014 -0.00006 2.13478 A39 2.03658 -0.00001 0.00014 -0.00021 -0.00008 2.03651 A40 2.02831 0.00000 -0.00001 -0.00004 -0.00005 2.02826 A41 2.06413 0.00000 0.00018 -0.00014 0.00004 2.06417 A42 2.19019 -0.00000 -0.00015 0.00016 0.00001 2.19020 A43 2.23800 -0.00001 -0.00006 0.00003 -0.00003 2.23797 A44 2.03722 0.00001 0.00008 -0.00003 0.00006 2.03728 A45 2.00795 0.00000 -0.00002 -0.00001 -0.00003 2.00792 A46 1.95930 0.00001 0.00013 -0.00004 0.00009 1.95940 A47 2.19531 -0.00001 -0.00009 0.00005 -0.00004 2.19526 A48 2.12748 -0.00000 -0.00002 -0.00002 -0.00004 2.12744 A49 1.95925 -0.00001 0.00007 -0.00006 0.00001 1.95925 A50 2.09656 0.00001 -0.00010 0.00007 -0.00003 2.09653 A51 2.22736 0.00000 0.00004 -0.00001 0.00003 2.22738 A52 1.98808 0.00001 -0.00003 0.00002 -0.00001 1.98808 A53 2.11333 -0.00001 -0.00009 0.00003 -0.00005 2.11328 A54 2.18173 -0.00000 0.00012 -0.00005 0.00006 2.18179 A55 2.11829 0.00000 -0.00003 0.00001 -0.00002 2.11828 A56 2.08526 0.00000 0.00002 0.00001 0.00002 2.08528 A57 2.07964 -0.00001 0.00001 -0.00002 -0.00001 2.07963 A58 2.10542 0.00000 -0.00001 0.00001 0.00000 2.10542 A59 2.11108 -0.00000 -0.00000 -0.00000 -0.00000 2.11107 A60 2.06667 -0.00000 0.00001 -0.00001 0.00000 2.06667 A61 2.08982 0.00001 0.00000 0.00001 0.00001 2.08984 A62 2.09721 -0.00000 0.00001 -0.00000 0.00000 2.09721 A63 2.09615 -0.00001 -0.00001 -0.00001 -0.00002 2.09614 A64 2.09598 -0.00001 -0.00000 -0.00001 -0.00002 2.09597 A65 2.09331 0.00001 0.00001 0.00001 0.00003 2.09334 A66 2.09389 0.00000 -0.00001 -0.00000 -0.00001 2.09388 A67 2.08988 0.00001 -0.00000 0.00001 0.00001 2.08989 A68 2.09486 -0.00001 -0.00001 -0.00001 -0.00002 2.09484 A69 2.09845 -0.00000 0.00001 -0.00000 0.00001 2.09846 A70 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10562 A71 2.08502 -0.00000 0.00001 -0.00000 0.00001 2.08503 A72 2.09254 0.00000 -0.00001 0.00001 -0.00000 2.09253 A73 3.14233 -0.00000 -0.00010 0.00007 -0.00003 3.14231 A74 3.14175 -0.00001 0.00050 -0.00054 -0.00003 3.14171 D1 -0.00813 -0.00000 -0.00007 0.00003 -0.00005 -0.00818 D2 3.08366 -0.00000 0.00026 -0.00017 0.00009 3.08375 D3 0.00278 0.00000 0.00012 -0.00004 0.00009 0.00287 D4 3.13816 0.00000 -0.00002 0.00010 0.00008 3.13825 D5 -2.81360 0.00000 0.00172 -0.00033 0.00139 -2.81220 D6 -0.69048 0.00001 0.00176 -0.00029 0.00147 -0.68901 D7 1.40555 -0.00001 0.00174 -0.00039 0.00136 1.40691 D8 0.00202 0.00000 -0.00002 0.00008 0.00006 0.00209 D9 3.13605 -0.00000 -0.00006 -0.00002 -0.00008 3.13597 D10 -0.00229 0.00000 -0.00000 0.00004 0.00003 -0.00225 D11 -3.14060 -0.00000 0.00003 -0.00009 -0.00006 -3.14066 D12 -0.00059 0.00001 -0.00003 0.00017 0.00014 -0.00045 D13 -3.13431 0.00000 0.00017 0.00004 0.00021 -3.13410 D14 -0.00091 -0.00000 0.00003 -0.00016 -0.00013 -0.00104 D15 -3.13507 -0.00000 0.00007 -0.00006 0.00001 -3.13506 D16 0.00191 -0.00000 0.00002 -0.00013 -0.00011 0.00180 D17 3.14038 -0.00000 -0.00001 -0.00001 -0.00003 3.14035 D18 3.13482 -0.00000 -0.00019 0.00001 -0.00019 3.13463 D19 -0.00990 0.00000 -0.00022 0.00013 -0.00010 -0.01000 D20 1.75841 0.00000 -0.00097 0.00014 -0.00083 1.75758 D21 -0.37194 0.00000 -0.00101 0.00011 -0.00090 -0.37284 D22 -2.44025 -0.00000 -0.00094 0.00001 -0.00093 -2.44118 D23 -1.37359 -0.00000 -0.00074 -0.00001 -0.00075 -1.37434 D24 2.77925 -0.00000 -0.00077 -0.00005 -0.00082 2.77843 D25 0.71094 -0.00001 -0.00070 -0.00014 -0.00085 0.71009 D26 0.01153 0.00000 -0.00000 -0.00001 -0.00001 0.01152 D27 -3.08249 0.00000 -0.00032 0.00018 -0.00014 -3.08262 D28 -0.00955 0.00000 0.00010 -0.00002 0.00007 -0.00948 D29 -3.14155 0.00000 -0.00017 0.00005 -0.00012 3.14151 D30 1.14434 -0.00001 -0.00030 -0.00017 -0.00047 1.14388 D31 -0.98471 -0.00002 -0.00038 -0.00021 -0.00059 -0.98530 D32 -3.05123 0.00000 -0.00035 -0.00005 -0.00040 -3.05163 D33 -3.03643 -0.00000 -0.00027 -0.00006 -0.00033 -3.03676 D34 1.11770 -0.00001 -0.00035 -0.00010 -0.00045 1.11725 D35 -0.94882 0.00001 -0.00032 0.00005 -0.00027 -0.94908 D36 -0.95067 -0.00000 -0.00032 0.00003 -0.00029 -0.95097 D37 -3.07973 -0.00001 -0.00040 -0.00001 -0.00042 -3.08014 D38 1.13694 0.00001 -0.00037 0.00014 -0.00023 1.13671 D39 -0.02534 -0.00000 0.00020 -0.00010 0.00011 -0.02523 D40 -3.13398 0.00000 -0.00004 0.00013 0.00009 -3.13389 D41 2.02469 -0.00001 0.00033 -0.00011 0.00021 2.02490 D42 -1.08396 -0.00000 0.00008 0.00012 0.00020 -1.08376 D43 -2.16625 0.00000 0.00027 -0.00015 0.00011 -2.16613 D44 1.00829 0.00000 0.00002 0.00008 0.00010 1.00839 D45 0.11196 -0.00001 -0.00074 -0.00017 -0.00091 0.11105 D46 -3.03656 -0.00000 -0.00071 -0.00012 -0.00083 -3.03740 D47 -1.90136 -0.00001 -0.00079 -0.00019 -0.00098 -1.90234 D48 1.23330 -0.00000 -0.00077 -0.00013 -0.00090 1.23240 D49 2.26287 -0.00001 -0.00073 -0.00016 -0.00089 2.26197 D50 -0.88566 -0.00001 -0.00071 -0.00011 -0.00082 -0.88648 D51 -3.12518 0.00000 -0.00033 0.00026 -0.00007 -3.12524 D52 -0.02949 -0.00000 -0.00025 0.00009 -0.00017 -0.02966 D53 -0.01461 0.00000 -0.00010 0.00005 -0.00005 -0.01467 D54 3.08108 -0.00000 -0.00002 -0.00013 -0.00016 3.08092 D55 0.05068 0.00000 0.00001 0.00018 0.00019 0.05086 D56 -3.12746 -0.00001 0.00072 -0.00059 0.00013 -3.12733 D57 -3.05895 0.00000 -0.00023 0.00040 0.00017 -3.05878 D58 0.04610 -0.00000 0.00048 -0.00036 0.00012 0.04621 D59 3.13673 0.00000 -0.00036 0.00021 -0.00015 3.13658 D60 -0.03580 0.00000 -0.00024 0.00022 -0.00003 -0.03583 D61 0.03899 0.00001 -0.00044 0.00037 -0.00006 0.03893 D62 -3.13355 0.00001 -0.00032 0.00038 0.00006 -3.13349 D63 -3.11488 -0.00000 0.00036 -0.00017 0.00018 -3.11470 D64 0.05916 -0.00000 0.00044 -0.00024 0.00019 0.05935 D65 0.05816 -0.00000 0.00024 -0.00018 0.00006 0.05822 D66 -3.05098 -0.00000 0.00032 -0.00025 0.00007 -3.05091 D67 -0.02724 -0.00000 0.00011 -0.00011 -0.00000 -0.02724 D68 3.08052 -0.00000 0.00002 -0.00003 -0.00001 3.08051 D69 3.07967 -0.00000 0.00024 -0.00038 -0.00014 3.07952 D70 -0.02470 0.00000 -0.00048 0.00039 -0.00009 -0.02479 D71 0.05516 0.00001 -0.00052 0.00058 0.00006 0.05523 D72 -3.14072 0.00001 -0.00015 0.00037 0.00022 -3.14050 D73 -3.07959 0.00001 -0.00054 0.00053 -0.00001 -3.07961 D74 0.00771 0.00001 -0.00017 0.00031 0.00014 0.00785 D75 0.00315 -0.00000 -0.00016 0.00005 -0.00011 0.00304 D76 3.13471 -0.00000 0.00012 -0.00003 0.00009 3.13480 D77 -3.13166 -0.00000 -0.00000 -0.00011 -0.00011 -3.13177 D78 -0.00010 -0.00000 0.00028 -0.00018 0.00009 -0.00001 D79 -3.03252 -0.00001 -0.00151 -0.00051 -0.00203 -3.03455 D80 0.10728 -0.00001 -0.00152 -0.00044 -0.00195 0.10532 D81 0.11978 -0.00001 -0.00181 -0.00043 -0.00224 0.11754 D82 -3.02361 -0.00001 -0.00181 -0.00036 -0.00217 -3.02578 D83 3.14094 0.00000 0.00002 0.00008 0.00010 3.14104 D84 0.00689 0.00000 -0.00010 0.00007 -0.00003 0.00687 D85 0.00113 0.00000 0.00003 0.00000 0.00003 0.00116 D86 -3.13291 -0.00000 -0.00009 -0.00000 -0.00010 -3.13300 D87 3.14089 -0.00000 -0.00000 -0.00007 -0.00007 3.14082 D88 0.00209 -0.00000 -0.00002 -0.00008 -0.00010 0.00199 D89 -0.00246 -0.00000 -0.00000 0.00000 -0.00000 -0.00246 D90 -3.14126 -0.00000 -0.00003 -0.00001 -0.00003 -3.14129 D91 0.00058 -0.00000 -0.00002 0.00000 -0.00002 0.00056 D92 -3.13918 -0.00000 -0.00004 -0.00001 -0.00004 -3.13922 D93 3.13481 0.00000 0.00009 0.00001 0.00010 3.13492 D94 -0.00495 0.00000 0.00008 -0.00000 0.00008 -0.00487 D95 -0.00101 -0.00000 -0.00001 -0.00001 -0.00002 -0.00103 D96 3.14077 -0.00000 -0.00003 -0.00002 -0.00005 3.14072 D97 3.13874 -0.00000 0.00001 -0.00000 0.00001 3.13875 D98 -0.00265 -0.00000 -0.00002 -0.00001 -0.00002 -0.00268 D99 -0.00029 0.00000 0.00003 0.00002 0.00005 -0.00025 D100 3.14100 0.00000 0.00005 0.00001 0.00006 3.14106 D101 3.14111 0.00000 0.00006 0.00002 0.00008 3.14119 D102 -0.00078 0.00000 0.00008 0.00001 0.00009 -0.00069 D103 0.00204 -0.00000 -0.00002 -0.00001 -0.00004 0.00200 D104 3.14083 0.00000 0.00000 -0.00001 -0.00000 3.14082 D105 -3.13926 -0.00000 -0.00004 -0.00001 -0.00005 -3.13931 D106 -0.00047 -0.00000 -0.00002 0.00000 -0.00002 -0.00049 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009852 0.001800 NO RMS Displacement 0.001827 0.001200 NO Predicted change in Energy=-1.327462D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106904 5.351689 7.709294 2 9 0 -0.400266 7.462049 1.397412 3 9 0 2.907841 10.178430 4.789664 4 8 0 2.648851 5.927096 5.019499 5 1 0 1.716142 5.727110 4.869683 6 7 0 5.327423 6.026958 1.713819 7 7 0 4.964569 8.100167 2.538513 8 7 0 4.768381 7.160870 3.505798 9 7 0 1.847703 7.738951 8.744307 10 7 0 0.004934 9.112081 16.006058 11 6 0 5.295765 7.371426 1.488280 12 6 0 4.989422 5.933479 2.989244 13 6 0 4.372627 7.533687 4.850265 14 6 0 2.843994 7.329785 5.104671 15 6 0 1.971399 8.116638 4.072401 16 6 0 1.143010 7.424765 3.179693 17 6 0 0.400103 8.155273 2.267133 18 6 0 0.409545 9.545656 2.226496 19 6 0 1.248435 10.251592 3.089794 20 6 0 1.998970 9.509392 3.960741 21 6 0 2.492237 7.847949 6.455225 22 6 0 2.145586 7.132974 7.576689 23 6 0 1.705601 5.514564 9.330863 24 6 0 1.608192 6.872786 9.726217 25 6 0 1.264229 7.336032 11.082388 26 6 0 1.135244 6.435909 12.150790 27 6 0 0.811521 6.888826 13.421513 28 6 0 0.610445 8.258777 13.641253 29 6 0 0.737604 9.167976 12.579369 30 6 0 1.062737 8.706057 11.314131 31 6 0 0.275596 8.730158 14.948965 32 1 0 5.527729 7.820328 0.534346 33 1 0 4.896196 5.028854 3.568167 34 1 0 1.088886 6.345339 3.143494 35 1 0 -0.267286 10.044474 1.536398 36 1 0 2.514073 8.923391 6.585451 37 1 0 1.548357 4.637702 9.940848 38 1 0 1.291893 5.374962 12.006751 39 1 0 0.716113 6.188033 14.240616 40 1 0 0.581645 10.225408 12.750105 41 1 0 1.160638 9.404385 10.494001 42 1 0 4.647320 8.573485 4.998740 43 1 0 4.914691 6.910538 5.561913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.111918 0.000000 3 F 5.697646 5.461654 0.000000 4 O 2.803532 4.977219 4.265412 0.000000 5 H 2.890852 4.421071 4.608774 0.965600 0.000000 6 N 6.839111 5.913207 5.705253 4.255848 4.805281 7 N 6.515931 5.521844 3.690119 4.029899 4.649519 8 N 5.293956 5.590252 3.770356 2.881996 3.637583 9 N 2.614853 7.688102 4.765937 4.218868 4.367782 10 N 9.348536 14.707119 11.634925 11.740481 11.764570 11 C 7.276619 5.697476 4.947786 4.643464 5.191470 12 C 5.561138 5.824018 5.059061 3.098427 3.780608 13 C 4.250725 5.891335 3.023894 2.362453 3.212633 14 C 3.352644 4.928132 2.866720 1.418757 1.973787 15 C 4.570590 3.634398 2.375368 2.479926 2.531928 16 C 5.073856 2.357884 3.645450 2.809885 2.463042 17 C 6.355342 1.370242 4.092075 4.194897 3.794891 18 C 7.108548 2.384238 3.634792 5.090121 4.824409 19 C 6.788652 3.655670 2.376666 4.938238 4.884434 20 C 5.599089 4.064308 1.400276 3.791591 3.900234 21 C 2.820015 5.839261 2.894471 2.403230 2.759388 22 C 1.786633 6.691272 4.198016 2.871695 3.080382 23 C 1.678410 8.436055 6.619631 4.432579 4.466253 24 C 2.574962 8.587790 6.081606 4.912280 4.991007 25 C 4.003185 9.827777 7.097822 6.376590 6.433550 26 C 4.674029 10.910816 8.445990 7.307886 7.338553 27 C 6.055597 12.098596 9.472322 8.654163 8.677656 28 C 6.773381 12.311294 9.344182 9.161139 9.196322 29 C 6.336929 11.368426 8.149262 8.444395 8.499197 30 C 5.033580 10.100954 6.938370 7.061216 7.129655 31 C 8.196375 13.627526 10.594225 10.586962 10.615337 32 H 8.323227 6.001197 5.525593 5.655871 6.140432 33 H 5.003329 6.219736 5.653648 2.822014 3.506315 34 H 4.782283 2.552140 4.550941 2.475442 1.937882 35 H 8.109479 2.589579 4.547869 6.130958 5.803827 36 H 3.766412 6.127368 2.225990 3.383512 3.714399 37 H 2.408648 9.206757 7.686518 5.205122 5.189574 38 H 4.374120 10.944287 8.818783 7.139179 7.158333 39 H 6.729928 12.954432 10.490350 9.425102 9.435406 40 H 7.175607 11.725355 8.293493 9.083562 9.144551 41 H 5.007430 9.431703 6.015923 6.654057 6.742691 42 H 4.917396 6.299442 2.375994 3.316276 4.087824 43 H 3.863278 6.774658 3.911896 2.528913 3.479999 6 7 8 9 10 6 N 0.000000 7 N 2.260526 0.000000 8 N 2.193051 1.362502 0.000000 9 N 8.029142 6.953935 6.025488 0.000000 10 N 15.560044 14.387381 13.518659 7.616713 0.000000 11 C 1.363622 1.320509 2.095912 8.042023 15.549555 12 C 1.322758 2.213214 1.349880 6.800800 14.296366 13 C 3.608207 2.452650 1.450243 4.645529 12.083865 14 C 4.400301 3.416942 2.507627 3.795650 11.405134 15 C 4.603538 3.363354 3.009592 4.688780 12.135488 16 C 4.648866 3.933394 3.649562 5.617849 12.986835 17 C 5.395773 4.572859 4.648117 6.650011 13.777870 18 C 6.068739 4.789054 5.130621 6.914791 13.792318 19 C 6.031499 4.329226 4.702728 6.216591 13.025923 20 C 5.315506 3.578188 3.659532 5.102925 12.215715 21 C 5.816804 4.638607 3.788407 2.380588 9.950031 22 C 6.761700 5.853661 4.842724 1.348805 8.919278 23 C 8.449822 7.965064 6.783976 2.304807 7.771269 24 C 8.873930 8.027131 6.983080 1.331073 6.857206 25 C 10.295305 9.342068 8.349520 2.443238 5.383558 26 C 11.254864 10.479951 9.405378 3.716133 4.827276 27 C 12.578008 11.711313 10.679520 4.865454 3.503329 28 C 13.019008 11.927044 11.010053 5.077510 2.585938 29 C 12.206253 10.946518 10.129429 4.240535 3.504586 30 C 10.841176 9.623039 8.780061 2.855777 4.826798 31 C 14.422112 13.281666 12.393298 6.477020 1.156101 32 H 2.155796 2.100510 3.137041 8.997370 16.478585 33 H 2.149598 3.240035 2.136753 6.590171 13.974917 34 H 4.484477 4.297249 3.786165 5.821260 13.201340 35 H 6.890042 5.670702 6.127940 7.857644 14.502225 36 H 6.327484 4.802118 4.203885 2.551001 9.750857 37 H 9.159442 8.857411 7.625273 3.337524 7.693439 38 H 11.074974 10.514886 9.356369 4.067052 5.622880 39 H 13.349560 12.595430 11.515363 5.821963 3.488929 40 H 12.725918 11.313854 10.600819 4.881782 3.489029 41 H 10.288862 8.914071 8.178272 2.511405 5.639492 42 H 4.211655 2.525350 2.058886 4.750113 11.958382 43 H 3.969746 3.249408 2.076458 4.496700 11.748731 11 12 13 14 15 11 C 0.000000 12 C 2.101054 0.000000 13 C 3.490194 2.530712 0.000000 14 C 4.369347 3.320777 1.563016 0.000000 15 C 4.276029 3.879159 2.590521 1.564015 0.000000 16 C 4.484316 4.129781 3.637733 2.570585 1.400658 17 C 5.018818 5.149724 4.779110 3.834795 2.393628 18 C 5.398832 5.882591 5.161221 4.372701 2.808709 19 C 5.219299 5.714123 4.499649 3.891336 2.458907 20 C 4.642502 4.761698 3.213863 2.602562 1.397495 21 C 5.723407 4.681256 2.492093 1.488699 2.453838 22 C 6.859242 5.529090 3.543116 2.576311 3.643895 23 C 8.822886 7.153678 5.591570 4.738319 5.873063 24 C 9.039383 7.596172 5.643918 4.805699 5.800408 25 C 10.406798 9.019047 6.967107 6.182944 7.088678 26 C 11.483651 9.951937 8.061231 7.305247 8.293635 27 C 12.757092 11.278289 9.303958 8.572937 9.500460 28 C 13.055051 11.749372 9.589643 8.872711 9.666195 29 C 12.125044 10.977725 8.696169 7.980410 8.660028 30 C 10.781796 9.613002 7.356045 6.604877 7.322277 31 C 14.430463 13.155854 10.963619 10.269753 11.025053 32 H 1.079496 3.142690 4.477005 5.322681 5.025247 33 H 3.158042 1.078049 2.862182 3.444801 4.282884 34 H 4.635776 3.925252 3.886927 2.809939 2.186138 35 H 6.172117 6.829642 6.230133 5.457304 3.893529 36 H 6.010621 5.291468 2.897650 2.200259 2.694581 37 H 9.641692 7.864144 6.502098 5.684593 6.835250 38 H 11.430446 9.762126 8.084944 7.339554 8.422139 39 H 13.601312 12.038245 10.166591 9.449707 10.425347 40 H 12.537816 11.537919 9.166482 8.482660 9.037748 41 H 10.116086 9.111978 6.757821 6.015191 6.599437 42 H 3.766796 3.335377 1.085671 2.193171 2.868339 43 H 4.117295 2.752972 1.090225 2.161625 3.512305 16 17 18 19 20 16 C 0.000000 17 C 1.385034 0.000000 18 C 2.438182 1.391009 0.000000 19 C 2.830221 2.406448 1.395480 0.000000 20 C 2.385031 2.694127 2.352699 1.368471 0.000000 21 C 3.567717 4.691651 5.010186 4.318642 3.037459 22 C 4.519277 5.681829 6.120411 5.537408 4.329427 23 C 6.465467 7.653362 8.270519 7.848527 6.699472 24 C 6.586202 7.664345 8.051509 7.455728 6.351781 25 C 7.904123 8.895313 9.167319 8.507779 7.482058 26 C 9.025435 10.058992 10.425391 9.832289 8.790292 27 C 10.261189 11.233581 11.512981 10.873983 9.888560 28 C 10.508255 11.376535 11.488824 10.756934 9.859227 29 C 9.568545 10.367338 10.364953 9.564895 8.717131 30 C 8.235122 9.087938 9.149683 8.370358 7.456154 31 C 11.873172 12.695465 12.749281 11.995879 11.149811 32 H 5.136155 5.422849 5.660030 5.545603 5.200506 33 H 4.469642 5.628680 6.506275 6.388427 5.350070 34 H 1.081388 2.125627 3.397708 3.909879 3.392253 35 H 3.398857 2.132713 1.087729 2.180216 3.361497 36 H 3.965461 4.868957 4.880240 3.947857 2.738217 37 H 7.324291 8.519254 9.213910 8.862430 7.726455 38 H 9.063157 10.167870 10.668955 10.163441 9.073684 39 H 11.138032 12.138129 12.478248 11.880097 10.879015 40 H 9.987568 10.686960 10.546944 9.683331 8.931652 41 H 7.577486 8.355839 8.302754 7.453036 6.587663 42 H 4.112016 5.067093 5.156471 4.244118 2.994516 43 H 4.490543 5.725945 6.193964 5.542152 4.221282 21 22 23 24 25 21 C 0.000000 22 C 1.374422 0.000000 23 C 3.785865 2.426925 0.000000 24 C 3.525886 2.230911 1.417942 0.000000 25 C 4.814634 3.620491 2.565228 1.473807 0.000000 26 C 6.022853 4.735937 3.020955 2.508604 1.402976 27 C 7.230069 6.000109 4.406971 3.780232 2.424138 28 C 7.439685 6.356338 5.225852 4.271296 2.797620 29 C 6.505871 5.581260 4.983697 3.763814 2.423697 30 C 5.137002 4.197098 3.812119 2.485935 1.404020 31 C 8.822437 7.771635 6.629330 5.701116 4.227457 32 H 6.653704 7.842572 9.864275 10.037485 11.387413 33 H 4.696958 5.297303 6.604883 7.220293 8.658971 34 H 3.898051 4.624954 6.273282 6.624208 8.002391 35 H 6.052648 7.126282 9.228545 8.980543 10.040275 36 H 1.083518 2.079405 4.450956 3.858758 4.929935 37 H 4.831787 3.488885 1.079673 2.246163 2.943608 38 H 6.194831 4.841988 2.711276 2.746699 2.168180 39 H 8.156117 6.880714 5.053545 4.652363 3.404810 40 H 6.994869 6.226821 5.928452 4.630094 3.405245 41 H 4.528505 3.826243 4.096411 2.683056 2.152909 42 H 2.700395 3.870344 6.064487 5.871774 7.070175 43 H 2.746821 3.431726 5.143150 5.317499 6.631935 26 27 28 29 30 26 C 0.000000 27 C 1.387324 0.000000 28 C 2.412414 1.401956 0.000000 29 C 2.793921 2.430884 1.403713 0.000000 30 C 2.420502 2.794011 2.412493 1.385608 0.000000 31 C 3.719187 2.451698 1.429837 2.453593 3.719164 32 H 12.496092 13.754614 14.005818 13.032423 11.701472 33 H 9.475546 10.827395 11.413462 10.753045 9.392401 34 H 9.007871 10.296115 10.681437 9.855274 8.504880 35 H 11.298414 12.344144 12.267299 11.123186 9.958131 36 H 6.249939 7.332795 7.338245 6.256414 4.951164 37 H 2.878898 4.210169 5.261640 5.304951 4.321255 38 H 1.082078 2.126992 3.384132 3.875833 3.410048 39 H 2.145806 1.082194 2.158329 3.411783 3.876197 40 H 3.876333 3.411218 2.159309 1.082421 2.145204 41 H 3.399625 3.875597 3.394161 2.140937 1.081601 42 H 8.249590 9.407154 9.544026 8.550161 7.262987 43 H 7.610703 8.866216 9.253108 8.472826 7.151885 31 32 33 34 35 31 C 0.000000 32 H 15.368602 0.000000 33 H 12.828567 4.170759 0.000000 34 H 12.071368 5.355985 4.050814 0.000000 35 H 13.487738 6.287537 7.479711 4.255063 0.000000 36 H 8.660050 6.849434 5.472287 4.530406 5.872454 37 H 6.591612 10.697981 7.209167 7.023615 10.156994 38 H 4.576769 12.471496 9.182619 8.918530 11.569947 39 H 2.675484 14.617724 11.520327 11.104495 13.313014 40 H 2.676644 13.396751 11.398575 10.373004 11.247250 41 H 4.591796 10.989788 9.003712 7.961963 9.093257 42 H 10.869383 4.612285 3.830520 4.590101 6.189100 43 H 10.627745 5.145869 2.741550 4.561248 7.271809 36 37 38 39 40 36 H 0.000000 37 H 5.527968 0.000000 38 H 6.593600 2.208457 0.000000 39 H 8.325646 4.645875 2.445967 0.000000 40 H 6.590333 6.328422 4.958211 4.305822 0.000000 41 H 4.164120 4.814309 4.306029 4.957787 2.469680 42 H 2.681573 7.036931 8.402480 10.322647 8.907425 43 H 3.295781 5.972693 7.551066 9.667986 9.024065 41 42 43 41 H 0.000000 42 H 6.560887 0.000000 43 H 6.681143 1.775963 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): 0.3069306 0.0580080 0.0547685 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 2788.5593316866 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= 0.001376 -0.000886 0.000512 Rot= 1.000000 0.000015 -0.000006 -0.000057 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= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2524. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2353 25. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2524. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2873 1385. Error on total polarization charges = 0.02555 SCF Done: E(RB3LYP) = -1755.13414952 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0034 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 0.000015121 0.000021494 -0.000020402 2 9 -0.000017467 0.000004688 -0.000002001 3 9 -0.000017883 0.000007305 -0.000019276 4 8 0.000000716 0.000056087 -0.000010984 5 1 -0.000002418 -0.000005184 0.000005077 6 7 -0.000001346 -0.000002974 -0.000004436 7 7 -0.000017879 0.000020314 0.000018443 8 7 0.000001852 0.000015872 -0.000005175 9 7 -0.000016109 -0.000009411 0.000018910 10 7 0.000000103 -0.000008696 -0.000012530 11 6 0.000004967 -0.000043134 0.000024426 12 6 0.000001261 0.000010177 -0.000021534 13 6 0.000015365 0.000011990 -0.000015953 14 6 0.000047623 -0.000077085 0.000005584 15 6 -0.000028832 0.000063690 -0.000010459 16 6 -0.000029049 -0.000034637 -0.000010421 17 6 0.000043676 0.000013605 0.000029623 18 6 -0.000005362 -0.000005860 -0.000006473 19 6 -0.000012611 0.000017251 -0.000021775 20 6 0.000023038 -0.000025276 0.000040397 21 6 -0.000009298 0.000031304 0.000002658 22 6 -0.000012898 -0.000020690 -0.000028646 23 6 -0.000017663 -0.000015293 0.000040947 24 6 0.000011925 0.000008217 -0.000021739 25 6 0.000002091 -0.000014934 -0.000002622 26 6 -0.000011799 0.000007843 0.000020628 27 6 0.000005707 -0.000010449 -0.000018537 28 6 -0.000005108 0.000004726 0.000003169 29 6 0.000003443 -0.000016913 -0.000003619 30 6 0.000003469 0.000011489 0.000011970 31 6 0.000009390 0.000002634 0.000016961 32 1 -0.000003311 0.000002599 0.000002925 33 1 -0.000000964 -0.000004759 -0.000012118 34 1 0.000001177 0.000005702 -0.000008210 35 1 0.000008276 0.000011604 0.000007729 36 1 0.000010438 -0.000011407 0.000001372 37 1 0.000002829 0.000003353 0.000001323 38 1 0.000000534 -0.000003635 0.000000093 39 1 -0.000000272 -0.000004583 0.000003220 40 1 0.000003200 0.000000979 0.000002749 41 1 0.000003541 -0.000003366 0.000000678 42 1 -0.000003397 -0.000006660 -0.000001118 43 1 -0.000006075 -0.000007977 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077085 RMS 0.000018164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048095 RMS 0.000009883 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= -9.43D-08 DEPred=-1.33D-07 R= 7.11D-01 Trust test= 7.11D-01 RLast= 5.94D-03 DXMaxT set to 4.07D-01 ITU= 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00362 0.00758 0.00981 0.01068 Eigenvalues --- 0.01143 0.01461 0.01515 0.01617 0.01715 Eigenvalues --- 0.01757 0.01779 0.01974 0.02046 0.02051 Eigenvalues --- 0.02073 0.02113 0.02120 0.02136 0.02155 Eigenvalues --- 0.02157 0.02178 0.02188 0.02192 0.02194 Eigenvalues --- 0.02274 0.02285 0.02335 0.02385 0.02425 Eigenvalues --- 0.02457 0.02499 0.02538 0.03460 0.04145 Eigenvalues --- 0.04892 0.05452 0.06179 0.06916 0.07263 Eigenvalues --- 0.07934 0.08663 0.09455 0.12087 0.13006 Eigenvalues --- 0.15642 0.15907 0.15944 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16019 0.16029 0.16062 Eigenvalues --- 0.16278 0.17791 0.19481 0.21133 0.22044 Eigenvalues --- 0.22180 0.22982 0.23037 0.23377 0.23630 Eigenvalues --- 0.23875 0.23998 0.24448 0.24925 0.24951 Eigenvalues --- 0.25004 0.25108 0.25374 0.25774 0.26256 Eigenvalues --- 0.26599 0.27087 0.28133 0.32095 0.32775 Eigenvalues --- 0.34348 0.34616 0.35107 0.35157 0.35329 Eigenvalues --- 0.35490 0.35535 0.35548 0.35603 0.35697 Eigenvalues --- 0.35962 0.36073 0.36106 0.36822 0.38247 Eigenvalues --- 0.38804 0.40264 0.41044 0.41401 0.42199 Eigenvalues --- 0.42547 0.43444 0.43813 0.45041 0.45286 Eigenvalues --- 0.45473 0.46080 0.46419 0.46930 0.48106 Eigenvalues --- 0.48283 0.48796 0.49939 0.51117 0.51580 Eigenvalues --- 0.52963 0.53663 0.54245 0.54685 0.54915 Eigenvalues --- 0.60694 0.65963 1.30719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.68968251D-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: 1.97829 -0.69443 -0.37576 -0.00191 0.07728 RFO-DIIS coefs: 0.01652 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00190152 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000189 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 3.37625 -0.00001 -0.00012 -0.00003 -0.00015 3.37609 R2 3.17174 0.00003 0.00007 0.00002 0.00010 3.17183 R3 2.58938 0.00001 -0.00002 0.00003 0.00001 2.58940 R4 2.64614 -0.00002 -0.00015 -0.00003 -0.00019 2.64595 R5 1.82472 0.00000 -0.00002 0.00000 -0.00001 1.82471 R6 2.68106 -0.00005 -0.00019 0.00000 -0.00019 2.68087 R7 2.57687 -0.00002 -0.00002 -0.00002 -0.00004 2.57684 R8 2.49965 -0.00002 0.00002 -0.00001 0.00002 2.49967 R9 2.57476 -0.00002 -0.00001 -0.00002 -0.00002 2.57473 R10 2.49540 0.00001 0.00000 0.00002 0.00002 2.49542 R11 2.55090 0.00002 -0.00002 0.00001 -0.00001 2.55089 R12 2.74056 -0.00001 -0.00001 0.00001 -0.00000 2.74056 R13 2.54887 0.00002 0.00003 0.00000 0.00003 2.54890 R14 2.51536 0.00000 -0.00003 0.00005 0.00003 2.51539 R15 2.18472 -0.00001 -0.00003 0.00001 -0.00002 2.18470 R16 2.03995 -0.00000 0.00002 -0.00002 0.00001 2.03996 R17 2.03722 -0.00000 0.00003 -0.00002 0.00001 2.03723 R18 2.95367 0.00000 0.00002 0.00001 0.00004 2.95371 R19 2.05162 -0.00001 0.00001 -0.00002 -0.00001 2.05161 R20 2.06023 0.00000 0.00001 -0.00000 0.00001 2.06023 R21 2.95556 0.00004 -0.00004 0.00020 0.00016 2.95572 R22 2.81323 0.00002 -0.00010 0.00004 -0.00006 2.81317 R23 2.64686 0.00002 0.00006 0.00000 0.00007 2.64693 R24 2.64088 -0.00000 -0.00007 0.00005 -0.00003 2.64086 R25 2.61733 -0.00002 0.00001 -0.00004 -0.00003 2.61731 R26 2.04353 -0.00000 0.00005 -0.00004 0.00002 2.04354 R27 2.62863 -0.00001 -0.00008 0.00004 -0.00004 2.62859 R28 2.63708 -0.00002 0.00000 -0.00002 -0.00001 2.63706 R29 2.05551 -0.00001 0.00004 -0.00003 0.00001 2.05552 R30 2.58604 0.00002 0.00015 -0.00002 0.00013 2.58616 R31 2.59728 0.00002 0.00002 0.00004 0.00006 2.59735 R32 2.04755 -0.00001 0.00002 -0.00003 -0.00001 2.04755 R33 2.67952 -0.00000 0.00006 -0.00006 0.00001 2.67953 R34 2.04029 -0.00000 0.00003 -0.00002 0.00000 2.04029 R35 2.78509 0.00001 -0.00006 0.00007 0.00001 2.78510 R36 2.65124 0.00001 -0.00001 0.00003 0.00002 2.65126 R37 2.65321 0.00001 -0.00001 0.00001 0.00000 2.65322 R38 2.62166 -0.00001 -0.00002 -0.00001 -0.00002 2.62164 R39 2.04483 0.00000 0.00005 -0.00003 0.00002 2.04485 R40 2.64931 0.00000 -0.00001 0.00001 -0.00000 2.64931 R41 2.04505 0.00000 0.00004 -0.00002 0.00002 2.04507 R42 2.65263 -0.00000 -0.00003 0.00001 -0.00002 2.65261 R43 2.70200 0.00000 0.00005 -0.00003 0.00002 2.70202 R44 2.61842 -0.00001 0.00001 -0.00001 0.00000 2.61842 R45 2.04548 0.00000 0.00003 -0.00002 0.00001 2.04549 R46 2.04393 -0.00000 0.00001 -0.00001 0.00000 2.04393 A1 1.55093 0.00001 -0.00005 0.00009 0.00004 1.55097 A2 1.92510 0.00001 0.00005 0.00006 0.00011 1.92522 A3 1.79592 -0.00002 0.00003 -0.00005 -0.00002 1.79590 A4 1.79291 -0.00002 -0.00001 -0.00000 -0.00001 1.79290 A5 1.90878 0.00000 0.00004 -0.00004 0.00000 1.90878 A6 2.11791 -0.00001 0.00004 0.00001 0.00005 2.11796 A7 2.25646 0.00001 -0.00008 0.00003 -0.00005 2.25641 A8 1.96706 0.00001 -0.00010 0.00010 0.00000 1.96706 A9 2.00247 0.00003 -0.00001 0.00003 0.00002 2.00249 A10 2.15457 -0.00001 -0.00000 -0.00001 -0.00001 2.15456 A11 2.12612 -0.00002 0.00001 -0.00003 -0.00001 2.12611 A12 1.92470 0.00001 -0.00004 0.00005 0.00001 1.92471 A13 2.21329 -0.00002 -0.00007 -0.00002 -0.00010 2.21319 A14 2.14520 0.00001 0.00012 -0.00003 0.00008 2.14528 A15 1.96518 0.00000 0.00001 0.00000 0.00001 1.96520 A16 1.87963 0.00000 0.00010 -0.00003 0.00007 1.87970 A17 1.89919 -0.00000 -0.00016 0.00007 -0.00009 1.89910 A18 1.92851 -0.00000 -0.00007 0.00007 -0.00000 1.92851 A19 1.88121 -0.00001 0.00003 -0.00007 -0.00005 1.88117 A20 1.90960 0.00000 0.00009 -0.00003 0.00005 1.90965 A21 1.82733 -0.00001 0.00003 0.00001 0.00004 1.82736 A22 1.96172 -0.00000 0.00000 -0.00002 -0.00002 1.96170 A23 1.94560 0.00000 0.00016 -0.00010 0.00006 1.94565 A24 1.95259 0.00001 0.00000 0.00009 0.00009 1.95268 A25 1.91064 0.00002 0.00005 0.00008 0.00012 1.91077 A26 1.86693 -0.00002 -0.00022 -0.00005 -0.00027 1.86666 A27 2.09684 -0.00002 0.00010 -0.00014 -0.00004 2.09680 A28 2.14494 0.00002 -0.00019 0.00016 -0.00003 2.14491 A29 2.04096 0.00000 0.00010 -0.00002 0.00008 2.04104 A30 2.06762 -0.00002 -0.00014 0.00004 -0.00011 2.06751 A31 2.14600 0.00001 0.00022 -0.00005 0.00017 2.14617 A32 2.06868 0.00000 -0.00009 0.00001 -0.00007 2.06861 A33 2.05406 -0.00000 0.00002 -0.00001 0.00001 2.05407 A34 2.08416 -0.00002 -0.00012 0.00003 -0.00009 2.08407 A35 2.14456 0.00002 0.00011 -0.00003 0.00008 2.14464 A36 2.08478 0.00000 0.00002 0.00001 0.00003 2.08482 A37 2.06314 0.00001 0.00008 -0.00002 0.00006 2.06320 A38 2.13478 -0.00001 -0.00010 0.00001 -0.00009 2.13469 A39 2.03651 -0.00000 -0.00006 0.00001 -0.00005 2.03646 A40 2.02826 0.00003 -0.00004 0.00012 0.00008 2.02834 A41 2.06417 -0.00002 0.00005 -0.00010 -0.00005 2.06412 A42 2.19020 -0.00000 -0.00002 -0.00001 -0.00003 2.19017 A43 2.23797 -0.00000 -0.00004 0.00003 -0.00001 2.23796 A44 2.03728 0.00000 0.00008 -0.00003 0.00004 2.03732 A45 2.00792 0.00000 -0.00004 0.00000 -0.00003 2.00789 A46 1.95940 -0.00002 0.00013 -0.00012 0.00002 1.95941 A47 2.19526 0.00001 -0.00006 0.00007 0.00001 2.19527 A48 2.12744 0.00001 -0.00007 0.00004 -0.00002 2.12741 A49 1.95925 -0.00002 -0.00001 -0.00004 -0.00005 1.95920 A50 2.09653 0.00001 -0.00002 0.00003 0.00001 2.09654 A51 2.22738 0.00000 0.00003 0.00001 0.00004 2.22743 A52 1.98808 0.00000 0.00003 -0.00003 0.00000 1.98808 A53 2.11328 0.00001 -0.00008 0.00005 -0.00002 2.11325 A54 2.18179 -0.00001 0.00005 -0.00002 0.00002 2.18181 A55 2.11828 0.00001 -0.00002 0.00004 0.00002 2.11830 A56 2.08528 -0.00000 0.00003 -0.00002 0.00001 2.08529 A57 2.07963 -0.00001 -0.00001 -0.00002 -0.00003 2.07959 A58 2.10542 0.00001 0.00000 0.00002 0.00002 2.10544 A59 2.11107 -0.00000 -0.00001 0.00001 -0.00001 2.11107 A60 2.06667 -0.00000 0.00001 -0.00003 -0.00001 2.06665 A61 2.08984 0.00000 0.00003 -0.00002 0.00001 2.08985 A62 2.09721 0.00000 0.00000 0.00001 0.00001 2.09722 A63 2.09614 -0.00000 -0.00003 0.00001 -0.00002 2.09612 A64 2.09597 -0.00000 -0.00003 0.00001 -0.00002 2.09595 A65 2.09334 0.00000 0.00004 -0.00001 0.00003 2.09337 A66 2.09388 0.00000 -0.00001 0.00000 -0.00001 2.09387 A67 2.08989 0.00001 0.00003 -0.00000 0.00002 2.08992 A68 2.09484 -0.00000 -0.00004 0.00002 -0.00002 2.09481 A69 2.09846 -0.00000 0.00001 -0.00002 -0.00000 2.09846 A70 2.10562 0.00000 -0.00001 0.00001 0.00000 2.10562 A71 2.08503 -0.00000 -0.00000 -0.00000 -0.00001 2.08502 A72 2.09253 0.00000 0.00001 -0.00001 0.00000 2.09254 A73 3.14231 0.00000 -0.00012 0.00011 -0.00001 3.14230 A74 3.14171 -0.00001 0.00047 -0.00040 0.00007 3.14178 D1 -0.00818 0.00000 -0.00004 0.00016 0.00012 -0.00806 D2 3.08375 -0.00000 0.00003 0.00000 0.00003 3.08378 D3 0.00287 -0.00000 0.00011 -0.00020 -0.00009 0.00278 D4 3.13825 0.00000 0.00010 0.00003 0.00012 3.13837 D5 -2.81220 -0.00000 0.00099 -0.00038 0.00061 -2.81159 D6 -0.68901 0.00001 0.00102 -0.00028 0.00074 -0.68827 D7 1.40691 -0.00002 0.00084 -0.00043 0.00041 1.40732 D8 0.00209 -0.00000 0.00006 -0.00018 -0.00011 0.00197 D9 3.13597 0.00000 -0.00009 0.00014 0.00005 3.13602 D10 -0.00225 -0.00000 0.00002 -0.00005 -0.00002 -0.00228 D11 -3.14066 0.00000 -0.00011 0.00015 0.00004 -3.14063 D12 -0.00045 -0.00000 0.00012 -0.00033 -0.00020 -0.00065 D13 -3.13410 -0.00000 0.00018 -0.00029 -0.00011 -3.13421 D14 -0.00104 0.00000 -0.00012 0.00031 0.00020 -0.00084 D15 -3.13506 -0.00000 0.00004 -0.00000 0.00004 -3.13503 D16 0.00180 0.00000 -0.00010 0.00024 0.00015 0.00194 D17 3.14035 0.00000 0.00003 0.00006 0.00009 3.14044 D18 3.13463 0.00000 -0.00015 0.00020 0.00005 3.13468 D19 -0.01000 0.00000 -0.00003 0.00001 -0.00001 -0.01001 D20 1.75758 0.00000 -0.00072 0.00007 -0.00065 1.75694 D21 -0.37284 0.00000 -0.00071 0.00001 -0.00070 -0.37354 D22 -2.44118 -0.00000 -0.00078 0.00003 -0.00076 -2.44193 D23 -1.37434 0.00000 -0.00065 0.00012 -0.00053 -1.37487 D24 2.77843 0.00000 -0.00065 0.00006 -0.00059 2.77784 D25 0.71009 -0.00000 -0.00072 0.00007 -0.00064 0.70945 D26 0.01152 -0.00000 -0.00003 -0.00008 -0.00011 0.01140 D27 -3.08262 0.00000 -0.00011 0.00007 -0.00003 -3.08266 D28 -0.00948 -0.00000 0.00012 -0.00007 0.00005 -0.00943 D29 3.14151 0.00000 -0.00007 0.00006 -0.00001 3.14150 D30 1.14388 -0.00000 -0.00023 0.00004 -0.00019 1.14369 D31 -0.98530 -0.00000 -0.00025 0.00001 -0.00024 -0.98554 D32 -3.05163 0.00000 -0.00000 -0.00003 -0.00004 -3.05167 D33 -3.03676 -0.00000 -0.00014 0.00005 -0.00009 -3.03685 D34 1.11725 -0.00000 -0.00016 0.00002 -0.00014 1.11711 D35 -0.94908 0.00000 0.00009 -0.00002 0.00006 -0.94902 D36 -0.95097 -0.00000 -0.00006 0.00000 -0.00005 -0.95102 D37 -3.08014 -0.00000 -0.00008 -0.00003 -0.00010 -3.08025 D38 1.13671 0.00000 0.00017 -0.00007 0.00010 1.13681 D39 -0.02523 -0.00000 0.00004 0.00027 0.00031 -0.02492 D40 -3.13389 -0.00000 0.00006 0.00013 0.00019 -3.13370 D41 2.02490 -0.00000 0.00008 0.00033 0.00041 2.02531 D42 -1.08376 -0.00000 0.00010 0.00019 0.00029 -1.08347 D43 -2.16613 0.00001 -0.00000 0.00044 0.00044 -2.16570 D44 1.00839 0.00001 0.00002 0.00030 0.00032 1.00871 D45 0.11105 -0.00000 -0.00083 -0.00011 -0.00094 0.11011 D46 -3.03740 0.00000 -0.00073 0.00002 -0.00071 -3.03811 D47 -1.90234 0.00000 -0.00098 -0.00011 -0.00109 -1.90343 D48 1.23240 0.00000 -0.00089 0.00002 -0.00087 1.23153 D49 2.26197 -0.00001 -0.00088 -0.00024 -0.00111 2.26086 D50 -0.88648 -0.00001 -0.00078 -0.00010 -0.00089 -0.88736 D51 -3.12524 0.00000 0.00003 -0.00006 -0.00003 -3.12528 D52 -0.02966 -0.00000 -0.00018 0.00000 -0.00018 -0.02983 D53 -0.01467 0.00000 0.00001 0.00007 0.00007 -0.01459 D54 3.08092 -0.00000 -0.00021 0.00014 -0.00007 3.08085 D55 0.05086 -0.00000 0.00005 -0.00002 0.00002 0.05089 D56 -3.12733 -0.00001 -0.00005 0.00012 0.00008 -3.12725 D57 -3.05878 0.00000 0.00007 -0.00015 -0.00009 -3.05887 D58 0.04621 -0.00000 -0.00003 -0.00001 -0.00004 0.04618 D59 3.13658 0.00001 -0.00021 0.00025 0.00004 3.13662 D60 -0.03583 0.00000 0.00003 -0.00010 -0.00007 -0.03590 D61 0.03893 0.00001 -0.00001 0.00018 0.00017 0.03909 D62 -3.13349 0.00000 0.00023 -0.00017 0.00006 -3.13343 D63 -3.11470 -0.00001 0.00019 -0.00028 -0.00009 -3.11479 D64 0.05935 -0.00000 0.00024 -0.00023 0.00000 0.05935 D65 0.05822 -0.00000 -0.00006 0.00007 0.00002 0.05824 D66 -3.05091 0.00000 -0.00001 0.00012 0.00011 -3.05080 D67 -0.02724 -0.00000 0.00004 -0.00001 0.00003 -0.02721 D68 3.08051 -0.00000 -0.00000 -0.00006 -0.00007 3.08044 D69 3.07952 -0.00000 -0.00009 0.00013 0.00004 3.07956 D70 -0.02479 0.00000 0.00001 -0.00002 -0.00001 -0.02481 D71 0.05523 0.00001 0.00027 0.00030 0.00057 0.05580 D72 -3.14050 0.00001 0.00036 0.00012 0.00048 -3.14002 D73 -3.07961 0.00001 0.00018 0.00017 0.00035 -3.07926 D74 0.00785 0.00000 0.00027 -0.00001 0.00026 0.00811 D75 0.00304 0.00000 -0.00015 0.00020 0.00005 0.00308 D76 3.13480 0.00000 0.00005 0.00006 0.00011 3.13491 D77 -3.13177 -0.00000 -0.00014 -0.00004 -0.00018 -3.13195 D78 -0.00001 -0.00000 0.00006 -0.00018 -0.00012 -0.00013 D79 -3.03455 -0.00001 -0.00185 -0.00027 -0.00212 -3.03667 D80 0.10532 -0.00001 -0.00175 -0.00030 -0.00205 0.10327 D81 0.11754 -0.00001 -0.00207 -0.00012 -0.00219 0.11535 D82 -3.02578 -0.00001 -0.00196 -0.00015 -0.00211 -3.02789 D83 3.14104 0.00000 0.00013 -0.00001 0.00012 3.14115 D84 0.00687 0.00000 0.00002 -0.00000 0.00002 0.00689 D85 0.00116 0.00000 0.00002 0.00002 0.00005 0.00121 D86 -3.13300 0.00000 -0.00009 0.00003 -0.00005 -3.13306 D87 3.14082 -0.00000 -0.00010 0.00000 -0.00010 3.14073 D88 0.00199 -0.00000 -0.00013 0.00001 -0.00012 0.00187 D89 -0.00246 -0.00000 0.00001 -0.00003 -0.00003 -0.00248 D90 -3.14129 -0.00000 -0.00003 -0.00002 -0.00005 -3.14134 D91 0.00056 -0.00000 -0.00001 -0.00000 -0.00001 0.00055 D92 -3.13922 -0.00000 -0.00004 -0.00001 -0.00005 -3.13927 D93 3.13492 -0.00000 0.00010 -0.00001 0.00009 3.13500 D94 -0.00487 -0.00000 0.00006 -0.00002 0.00005 -0.00482 D95 -0.00103 -0.00000 -0.00003 -0.00001 -0.00004 -0.00108 D96 3.14072 -0.00000 -0.00008 0.00001 -0.00007 3.14065 D97 3.13875 -0.00000 0.00000 -0.00001 -0.00001 3.13875 D98 -0.00268 0.00000 -0.00005 0.00002 -0.00003 -0.00271 D99 -0.00025 0.00000 0.00006 0.00001 0.00006 -0.00018 D100 3.14106 0.00000 0.00005 0.00003 0.00008 3.14114 D101 3.14119 0.00000 0.00011 -0.00002 0.00009 3.14127 D102 -0.00069 0.00000 0.00010 0.00000 0.00010 -0.00059 D103 0.00200 0.00000 -0.00005 0.00002 -0.00003 0.00197 D104 3.14082 0.00000 -0.00001 0.00001 -0.00000 3.14082 D105 -3.13931 -0.00000 -0.00004 -0.00000 -0.00004 -3.13935 D106 -0.00049 -0.00000 -0.00000 -0.00001 -0.00002 -0.00050 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010850 0.001800 NO RMS Displacement 0.001902 0.001200 NO Predicted change in Energy=-8.420939D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107673 5.351711 7.709262 2 9 0 -0.402066 7.461087 1.399935 3 9 0 2.908030 10.178447 4.789312 4 8 0 2.650445 5.927117 5.019649 5 1 0 1.717845 5.726736 4.869729 6 7 0 5.327989 6.027340 1.713133 7 7 0 4.963582 8.100502 2.537281 8 7 0 4.768912 7.161385 3.505031 9 7 0 1.848416 7.738925 8.744259 10 7 0 0.003375 9.112372 16.005396 11 6 0 5.295006 7.371683 1.487160 12 6 0 4.990746 5.934016 2.988779 13 6 0 4.373599 7.534251 4.849612 14 6 0 2.845144 7.329770 5.104745 15 6 0 1.971595 8.116375 4.072961 16 6 0 1.142630 7.424167 3.180993 17 6 0 0.398925 8.154488 2.268954 18 6 0 0.408017 9.544850 2.228159 19 6 0 1.247379 10.251108 3.090722 20 6 0 1.998795 9.509114 3.961192 21 6 0 2.493629 7.847901 6.455338 22 6 0 2.146539 7.132915 7.576700 23 6 0 1.705774 5.514539 9.330743 24 6 0 1.608444 6.872773 9.726086 25 6 0 1.264178 7.336085 11.082161 26 6 0 1.132222 6.435726 12.150017 27 6 0 0.808122 6.888688 13.420614 28 6 0 0.609659 8.258942 13.640830 29 6 0 0.739862 9.168378 12.579533 30 6 0 1.065326 8.706414 11.314395 31 6 0 0.274344 8.730398 14.948408 32 1 0 5.526017 7.820462 0.532932 33 1 0 4.898689 5.029459 3.568004 34 1 0 1.088667 6.344724 3.144790 35 1 0 -0.269494 10.043500 1.538599 36 1 0 2.515823 8.923314 6.585717 37 1 0 1.548355 4.637662 9.940664 38 1 0 1.286738 5.374508 12.005616 39 1 0 0.710371 6.187691 14.239279 40 1 0 0.585988 10.226061 12.750651 41 1 0 1.165564 9.404949 10.494722 42 1 0 4.647954 8.574159 4.997894 43 1 0 4.916192 6.911310 5.561044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.110264 0.000000 3 F 5.697724 5.461562 0.000000 4 O 2.803518 4.977270 4.265351 0.000000 5 H 2.890598 4.420573 4.608768 0.965594 0.000000 6 N 6.839626 5.915002 5.705328 4.255859 4.804956 7 N 6.516246 5.522010 3.689823 4.029437 4.648644 8 N 5.294589 5.591088 3.770268 2.881908 3.637256 9 N 2.614808 7.686413 4.766094 4.218840 4.367830 10 N 9.348608 14.704101 11.635037 11.740505 11.764566 11 C 7.276945 5.698441 4.947705 4.643162 5.190732 12 C 5.561848 5.825701 5.059133 3.098627 3.780584 13 C 4.251530 5.891739 3.023789 2.362425 3.212561 14 C 3.352624 4.928208 2.866778 1.418656 1.973766 15 C 4.569964 3.634382 2.375334 2.479901 2.531720 16 C 5.072632 2.357884 3.645461 2.809861 2.462514 17 C 6.353923 1.370250 4.091971 4.194860 3.794412 18 C 7.107302 2.384168 3.634697 5.090078 4.824059 19 C 6.787865 3.655632 2.376605 4.938244 4.884275 20 C 5.598560 4.064307 1.400178 3.791527 3.900097 21 C 2.819974 5.838816 2.894619 2.403166 2.759591 22 C 1.786552 6.689955 4.198175 2.871650 3.080391 23 C 1.678462 8.433845 6.619823 4.432623 4.466074 24 C 2.574963 8.585630 6.081788 4.912289 4.990949 25 C 4.003207 9.825349 7.097973 6.376596 6.433516 26 C 4.674066 10.907321 8.446386 7.307929 7.338134 27 C 6.055631 12.094995 9.472672 8.654189 8.677290 28 C 6.773443 12.308519 9.344323 9.161166 9.196323 29 C 6.336986 11.366717 8.149156 8.444403 8.499555 30 C 5.033636 10.099534 6.938238 7.061226 7.130076 31 C 8.196454 13.624603 10.594356 10.586997 10.615341 32 H 8.323432 6.001918 5.525461 5.655467 6.139517 33 H 5.004362 6.221844 5.653883 2.822706 3.506915 34 H 4.781093 2.552071 4.551040 2.475610 1.937315 35 H 8.108076 2.589529 4.547748 6.130935 5.803482 36 H 3.766336 6.127358 2.226266 3.383473 3.714767 37 H 2.408705 9.204342 7.686706 5.205159 5.189335 38 H 4.374141 10.940125 8.819380 7.139244 7.157570 39 H 6.729965 12.950205 10.490840 9.425145 9.434827 40 H 7.175681 11.724337 8.293194 9.083573 9.145160 41 H 5.007503 9.431394 6.015496 6.654067 6.743501 42 H 4.918202 6.299757 2.375833 3.316225 4.087760 43 H 3.864579 6.775024 3.911837 2.528904 3.480022 6 7 8 9 10 6 N 0.000000 7 N 2.260535 0.000000 8 N 2.193063 1.362489 0.000000 9 N 8.029551 6.954248 6.025974 0.000000 10 N 15.560775 14.388108 13.519461 7.616735 0.000000 11 C 1.363602 1.320520 2.095901 8.042346 15.550258 12 C 1.322768 2.213200 1.349875 6.801285 14.297137 13 C 3.608205 2.452671 1.450241 4.646151 12.084736 14 C 4.400441 3.416677 2.507653 3.795646 11.405152 15 C 4.604155 3.363117 3.009906 4.688141 12.134616 16 C 4.650050 3.933379 3.650202 5.616683 12.985116 17 C 5.397163 4.572855 4.648755 6.648555 13.775480 18 C 6.069947 4.789036 5.131151 6.913441 13.789961 19 C 6.032358 4.329153 4.703109 6.215688 13.024326 20 C 5.316018 3.577942 3.659708 5.102343 12.214825 21 C 5.816919 4.638496 3.788473 2.380616 9.950068 22 C 6.762051 5.853862 4.843154 1.348822 8.919323 23 C 8.450526 7.965654 6.784824 2.304822 7.771329 24 C 8.874525 8.027652 6.983795 1.331087 6.857243 25 C 10.295925 9.342639 8.350245 2.443236 5.383591 26 C 11.256100 10.481197 9.406800 3.716242 4.827285 27 C 12.579199 11.712527 10.680872 4.865534 3.503353 28 C 13.019702 11.927722 11.010833 5.077533 2.585942 29 C 12.206379 10.946552 10.129554 4.240467 3.504581 30 C 10.841216 9.622955 8.780081 2.855672 4.826804 31 C 14.422842 13.282387 12.394105 6.477051 1.156093 32 H 2.155777 2.100517 3.137031 8.997627 16.479252 33 H 2.149560 3.240048 2.136801 6.590826 13.975800 34 H 4.485781 4.297301 3.786940 5.820229 13.199731 35 H 6.891431 5.670775 6.128538 7.856089 14.499299 36 H 6.327482 4.801914 4.203741 2.550982 9.750819 37 H 9.160192 8.858054 7.626175 3.337553 7.693566 38 H 11.076692 10.516635 9.358334 4.067236 5.622889 39 H 13.351121 12.597040 11.517114 5.822089 3.488950 40 H 12.725669 11.313455 10.600499 4.881675 3.488997 41 H 10.288359 8.913327 8.177621 2.511183 5.639487 42 H 4.211697 2.525587 2.058932 4.750818 11.959384 43 H 3.969559 3.249548 2.076395 4.497672 11.750103 11 12 13 14 15 11 C 0.000000 12 C 2.101029 0.000000 13 C 3.490200 2.530677 0.000000 14 C 4.369268 3.321002 1.563036 0.000000 15 C 4.276212 3.879873 2.590690 1.564101 0.000000 16 C 4.484869 4.131040 3.638071 2.570658 1.400693 17 C 5.019521 5.151064 4.779385 3.834822 2.393572 18 C 5.399480 5.883712 5.161430 4.372747 2.808667 19 C 5.219748 5.714934 4.499805 3.891446 2.458936 20 C 4.642677 4.762214 3.213886 2.602606 1.397481 21 C 5.723398 4.681408 2.492192 1.488665 2.453634 22 C 6.859471 5.529547 3.543710 2.576307 3.643348 23 C 8.823455 7.154544 5.592590 4.738384 5.872349 24 C 9.039887 7.596877 5.644789 4.805733 5.799677 25 C 10.407348 9.019753 6.967958 6.182960 7.087890 26 C 11.484829 9.953301 8.062828 7.305427 8.292645 27 C 12.758242 11.279581 9.305454 8.573079 9.499448 28 C 13.055703 11.750123 9.590513 8.872739 9.665366 29 C 12.125106 10.977873 8.696327 7.980297 8.659425 30 C 10.781755 9.613064 7.356090 6.604744 7.321737 31 C 14.431159 13.156631 10.964504 10.269784 11.024202 32 H 1.079500 3.142670 4.477020 5.322531 5.025265 33 H 3.158004 1.078053 2.862206 3.445295 4.283914 34 H 4.636342 3.926735 3.887437 2.810151 2.186278 35 H 6.172917 6.830886 6.230365 5.457353 3.893492 36 H 6.010549 5.291419 2.897394 2.200253 2.694676 37 H 9.642303 7.865068 6.503157 5.684648 6.834509 38 H 11.432097 9.764020 8.087126 7.339871 8.421038 39 H 13.602840 12.039922 10.168496 9.449937 10.424228 40 H 12.537486 11.537664 9.166147 8.482462 9.037311 41 H 10.115465 9.111453 6.757090 6.014915 6.599176 42 H 3.766945 3.335327 1.085664 2.193181 2.868443 43 H 4.117277 2.752673 1.090229 2.161610 3.512438 16 17 18 19 20 16 C 0.000000 17 C 1.385021 0.000000 18 C 2.438206 1.390990 0.000000 19 C 2.830321 2.406448 1.395473 0.000000 20 C 2.385106 2.694117 2.352713 1.368539 0.000000 21 C 3.567363 4.691225 5.009836 4.318470 3.037310 22 C 4.518284 5.680663 6.119378 5.536751 4.328977 23 C 6.463994 7.651539 8.268874 7.847488 6.698847 24 C 6.584775 7.662542 8.049841 7.454634 6.351116 25 C 7.902594 8.893316 9.165425 8.506512 7.481304 26 C 9.023331 10.056206 10.422783 9.830627 8.789398 27 C 10.259068 11.230727 11.510271 10.872235 9.887618 28 C 10.506621 11.374308 11.486657 10.755472 9.858398 29 C 9.567499 10.365918 10.363533 9.563860 8.716468 30 C 8.234218 9.086733 9.148482 8.369469 7.455553 31 C 11.871487 12.693138 12.746998 11.994335 11.148948 32 H 5.136474 5.423322 5.660498 5.545906 5.200559 33 H 4.471284 5.630383 6.507694 6.389482 5.350821 34 H 1.081397 2.125577 3.397691 3.909980 3.392375 35 H 3.398891 2.132737 1.087734 2.180159 3.361498 36 H 3.965507 4.868963 4.880315 3.948035 2.738359 37 H 7.322730 8.517300 9.212145 8.861324 7.725802 38 H 9.060675 10.164600 10.665954 10.161600 9.072747 39 H 11.135592 12.134825 12.475133 11.878134 10.878003 40 H 9.986932 10.686084 10.546022 9.682577 8.931104 41 H 7.577245 8.355516 8.302380 7.452643 6.587270 42 H 4.112287 5.067296 5.156621 4.244216 2.994484 43 H 4.490816 5.726172 6.194134 5.542285 4.221292 21 22 23 24 25 21 C 0.000000 22 C 1.374456 0.000000 23 C 3.785927 2.426949 0.000000 24 C 3.525936 2.230938 1.417945 0.000000 25 C 4.814665 3.620511 2.565249 1.473810 0.000000 26 C 6.023042 4.736047 3.020903 2.508632 1.402988 27 C 7.230221 6.000195 4.406940 3.780252 2.424152 28 C 7.439730 6.356383 5.225903 4.271329 2.797650 29 C 6.505776 5.581236 4.983790 3.763827 2.423701 30 C 5.136879 4.197057 3.812232 2.485948 1.404021 31 C 8.822486 7.771689 6.629397 5.701161 4.227499 32 H 6.653648 7.842720 9.864736 10.037907 11.387894 33 H 4.697300 5.297971 6.605995 7.221184 8.659836 34 H 3.897844 4.624085 6.271845 6.622874 8.000966 35 H 6.052258 7.125123 9.226629 8.978592 10.038019 36 H 1.083514 2.079410 4.450965 3.858753 4.929900 37 H 4.831840 3.488902 1.079675 2.246191 2.943681 38 H 6.195147 4.842164 2.711116 2.746734 2.168193 39 H 8.156350 6.880842 5.053483 4.652395 3.404835 40 H 6.994691 6.226768 5.928586 4.630113 3.405255 41 H 4.528220 3.826134 4.096579 2.683069 2.152907 42 H 2.700501 3.870982 6.065581 5.872745 7.071143 43 H 2.746957 3.432631 5.144743 5.318859 6.633278 26 27 28 29 30 26 C 0.000000 27 C 1.387312 0.000000 28 C 2.412408 1.401955 0.000000 29 C 2.793890 2.430856 1.403701 0.000000 30 C 2.420488 2.794001 2.412501 1.385609 0.000000 31 C 3.719203 2.451728 1.429849 2.453590 3.719178 32 H 12.497183 13.755693 14.006421 13.032450 11.701394 33 H 9.477068 10.828823 11.414340 10.753332 9.392616 34 H 9.005792 10.294035 10.679912 9.854393 8.504149 35 H 11.295266 12.340842 12.264646 11.121460 9.956693 36 H 6.250110 7.332923 7.338219 6.256191 4.950896 37 H 2.878791 4.210121 5.261753 5.305156 4.321481 38 H 1.082086 2.126978 3.384127 3.875810 3.410045 39 H 2.145809 1.082204 2.158325 3.411763 3.876197 40 H 3.876309 3.411195 2.159290 1.082428 2.145210 41 H 3.399617 3.875587 3.394165 2.140940 1.081602 42 H 8.251432 9.408896 9.545026 8.550294 7.262981 43 H 7.613092 8.868461 9.254473 8.473210 7.152105 31 32 33 34 35 31 C 0.000000 32 H 15.369255 0.000000 33 H 12.829463 4.170719 0.000000 34 H 12.069795 5.356275 4.052814 0.000000 35 H 13.484917 6.288181 7.481257 4.255043 0.000000 36 H 8.660026 6.849362 5.472363 4.530550 5.872496 37 H 6.591744 10.698478 7.210343 7.022056 10.154918 38 H 4.576785 12.473037 9.184691 8.915985 11.566322 39 H 2.675508 14.619177 11.522136 11.102047 13.309195 40 H 2.676614 13.396397 11.398468 10.372561 11.246124 41 H 4.591799 10.989150 9.003364 7.961933 9.092815 42 H 10.870400 4.612477 3.830451 4.590523 6.189263 43 H 10.629132 5.145906 2.741146 4.561716 7.272002 36 37 38 39 40 36 H 0.000000 37 H 5.527972 0.000000 38 H 6.593935 2.208034 0.000000 39 H 8.325881 4.645740 2.445959 0.000000 40 H 6.589979 6.328695 4.958194 4.305800 0.000000 41 H 4.163591 4.814617 4.306035 4.957788 2.469686 42 H 2.681245 7.038075 8.404981 10.324872 8.906940 43 H 3.295434 5.974352 7.554284 9.670797 9.023785 41 42 43 41 H 0.000000 42 H 6.559906 0.000000 43 H 6.680316 1.775994 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): 0.3068738 0.0580120 0.0547738 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 2788.5653116451 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.41D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= 0.001971 -0.001146 0.000677 Rot= 1.000000 0.000019 -0.000007 -0.000077 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= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2886 134. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2879 1236. Error on total polarization charges = 0.02555 SCF Done: E(RB3LYP) = -1755.13414960 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0034 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 -0.000000499 -0.000002065 0.000000683 2 9 -0.000013200 -0.000002073 -0.000002108 3 9 0.000008457 0.000013971 0.000002232 4 8 0.000000775 0.000006881 -0.000012016 5 1 -0.000002328 -0.000001173 0.000005807 6 7 0.000001313 -0.000003890 0.000010199 7 7 0.000015344 0.000021759 0.000016812 8 7 -0.000021491 0.000006672 -0.000004419 9 7 -0.000008728 -0.000017324 0.000005681 10 7 -0.000007383 -0.000002049 0.000004356 11 6 -0.000018248 -0.000024328 0.000008897 12 6 0.000013470 -0.000004308 -0.000027491 13 6 -0.000003975 0.000003949 -0.000013668 14 6 0.000049815 -0.000032864 -0.000015612 15 6 -0.000016199 0.000032927 0.000000878 16 6 -0.000017827 -0.000005830 -0.000011165 17 6 0.000021155 -0.000007932 0.000013331 18 6 -0.000000150 0.000027896 0.000000165 19 6 0.000008296 -0.000010602 0.000000687 20 6 -0.000023678 -0.000006855 -0.000004496 21 6 -0.000013934 0.000020841 0.000026724 22 6 -0.000003914 0.000009988 -0.000016950 23 6 -0.000004897 -0.000000099 0.000018236 24 6 0.000008799 0.000001181 -0.000027212 25 6 -0.000002227 -0.000015572 0.000006072 26 6 -0.000004146 -0.000001524 0.000007995 27 6 0.000001844 -0.000013777 -0.000002089 28 6 -0.000008640 0.000005028 0.000009049 29 6 0.000001731 -0.000002809 -0.000005679 30 6 0.000002962 0.000009818 0.000009942 31 6 0.000022453 -0.000008740 -0.000007665 32 1 -0.000003524 0.000002700 0.000005314 33 1 -0.000002014 0.000002480 -0.000006231 34 1 0.000003259 0.000010638 -0.000000522 35 1 0.000007744 0.000001113 0.000007267 36 1 0.000005245 -0.000007087 -0.000003843 37 1 0.000002693 0.000004764 -0.000001360 38 1 -0.000000683 0.000002778 0.000002200 39 1 0.000000387 -0.000001606 -0.000002814 40 1 0.000003962 -0.000003948 0.000000170 41 1 0.000002675 -0.000003538 0.000002117 42 1 0.000001272 -0.000004477 -0.000001513 43 1 -0.000005963 -0.000000913 0.000002041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049815 RMS 0.000011831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028508 RMS 0.000006671 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 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -7.77D-08 DEPred=-8.42D-08 R= 9.23D-01 Trust test= 9.23D-01 RLast= 5.42D-03 DXMaxT set to 4.07D-01 ITU= 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00163 0.00369 0.00704 0.00925 0.01060 Eigenvalues --- 0.01121 0.01458 0.01512 0.01628 0.01710 Eigenvalues --- 0.01758 0.01780 0.01958 0.02044 0.02050 Eigenvalues --- 0.02057 0.02113 0.02118 0.02138 0.02143 Eigenvalues --- 0.02156 0.02157 0.02187 0.02189 0.02192 Eigenvalues --- 0.02280 0.02285 0.02332 0.02385 0.02443 Eigenvalues --- 0.02468 0.02503 0.02844 0.03523 0.04153 Eigenvalues --- 0.04908 0.05463 0.06302 0.06888 0.07248 Eigenvalues --- 0.07766 0.08670 0.09445 0.12084 0.13117 Eigenvalues --- 0.15759 0.15836 0.15941 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16023 0.16056 0.16077 Eigenvalues --- 0.16338 0.17807 0.18827 0.21699 0.22043 Eigenvalues --- 0.22188 0.22998 0.23159 0.23316 0.23667 Eigenvalues --- 0.23872 0.23984 0.24538 0.24889 0.24968 Eigenvalues --- 0.25065 0.25138 0.25412 0.25779 0.26347 Eigenvalues --- 0.26678 0.27471 0.28343 0.32154 0.33089 Eigenvalues --- 0.33997 0.34617 0.35123 0.35160 0.35318 Eigenvalues --- 0.35404 0.35530 0.35545 0.35632 0.35698 Eigenvalues --- 0.35966 0.36090 0.36104 0.36868 0.37411 Eigenvalues --- 0.38857 0.40570 0.41209 0.41405 0.42196 Eigenvalues --- 0.42442 0.43574 0.44147 0.45094 0.45417 Eigenvalues --- 0.45580 0.46059 0.46416 0.47249 0.48139 Eigenvalues --- 0.48333 0.48827 0.50342 0.50891 0.51907 Eigenvalues --- 0.52914 0.53946 0.54226 0.54807 0.56106 Eigenvalues --- 0.60221 0.64354 1.31095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.20627909D-08. 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: 1.61572 -0.55813 -0.00233 -0.05526 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00141750 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37609 0.00001 -0.00010 0.00004 -0.00007 3.37603 R2 3.17183 0.00001 0.00006 -0.00000 0.00006 3.17189 R3 2.58940 0.00001 0.00001 0.00002 0.00002 2.58942 R4 2.64595 0.00001 -0.00013 0.00003 -0.00010 2.64586 R5 1.82471 0.00000 -0.00001 0.00000 -0.00001 1.82470 R6 2.68087 -0.00000 -0.00013 0.00001 -0.00012 2.68075 R7 2.57684 -0.00001 -0.00002 -0.00000 -0.00002 2.57681 R8 2.49967 -0.00002 0.00001 -0.00003 -0.00001 2.49966 R9 2.57473 -0.00001 -0.00001 -0.00001 -0.00002 2.57471 R10 2.49542 0.00001 0.00001 0.00000 0.00001 2.49543 R11 2.55089 0.00001 -0.00001 0.00002 0.00001 2.55090 R12 2.74056 -0.00001 -0.00000 -0.00002 -0.00002 2.74054 R13 2.54890 0.00000 0.00002 -0.00001 0.00001 2.54892 R14 2.51539 -0.00000 0.00002 -0.00002 0.00000 2.51539 R15 2.18470 0.00001 -0.00001 0.00001 -0.00000 2.18469 R16 2.03996 -0.00001 0.00001 -0.00001 -0.00000 2.03996 R17 2.03723 -0.00000 0.00001 -0.00001 -0.00000 2.03722 R18 2.95371 -0.00001 0.00003 -0.00006 -0.00003 2.95368 R19 2.05161 -0.00000 -0.00001 -0.00001 -0.00001 2.05159 R20 2.06023 -0.00000 0.00000 -0.00000 0.00000 2.06024 R21 2.95572 0.00003 0.00010 0.00005 0.00014 2.95587 R22 2.81317 0.00003 -0.00005 0.00006 0.00001 2.81318 R23 2.64693 0.00001 0.00004 0.00000 0.00005 2.64697 R24 2.64086 -0.00000 -0.00002 -0.00001 -0.00003 2.64083 R25 2.61731 -0.00001 -0.00001 -0.00002 -0.00003 2.61728 R26 2.04354 -0.00001 0.00001 -0.00002 -0.00000 2.04354 R27 2.62859 0.00001 -0.00003 0.00003 0.00000 2.62859 R28 2.63706 -0.00001 -0.00001 -0.00002 -0.00002 2.63704 R29 2.05552 -0.00001 0.00001 -0.00002 -0.00001 2.05551 R30 2.58616 -0.00001 0.00009 -0.00003 0.00006 2.58623 R31 2.59735 0.00001 0.00004 -0.00000 0.00004 2.59739 R32 2.04755 -0.00001 -0.00000 -0.00001 -0.00001 2.04754 R33 2.67953 -0.00001 0.00001 -0.00003 -0.00002 2.67951 R34 2.04029 -0.00001 0.00000 -0.00001 -0.00001 2.04028 R35 2.78510 0.00002 -0.00000 0.00003 0.00002 2.78512 R36 2.65126 0.00001 0.00001 0.00000 0.00002 2.65128 R37 2.65322 0.00001 -0.00000 0.00001 0.00001 2.65322 R38 2.62164 -0.00001 -0.00001 -0.00000 -0.00002 2.62162 R39 2.04485 -0.00001 0.00001 -0.00001 -0.00000 2.04485 R40 2.64931 0.00000 -0.00000 0.00001 0.00001 2.64932 R41 2.04507 -0.00000 0.00001 -0.00001 0.00000 2.04507 R42 2.65261 0.00000 -0.00002 0.00001 -0.00001 2.65260 R43 2.70202 -0.00001 0.00002 -0.00002 -0.00000 2.70202 R44 2.61842 -0.00001 0.00000 -0.00001 -0.00000 2.61842 R45 2.04549 -0.00000 0.00001 -0.00001 0.00000 2.04550 R46 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 A1 1.55097 0.00001 0.00002 0.00000 0.00002 1.55099 A2 1.92522 0.00000 0.00007 0.00000 0.00007 1.92529 A3 1.79590 -0.00001 -0.00001 -0.00001 -0.00002 1.79588 A4 1.79290 -0.00002 -0.00001 -0.00004 -0.00004 1.79286 A5 1.90878 0.00000 0.00000 0.00002 0.00002 1.90881 A6 2.11796 -0.00001 0.00004 -0.00005 -0.00001 2.11795 A7 2.25641 0.00001 -0.00004 0.00003 -0.00001 2.25640 A8 1.96706 0.00001 -0.00001 0.00001 0.00000 1.96707 A9 2.00249 0.00002 0.00001 0.00003 0.00004 2.00253 A10 2.15456 -0.00001 -0.00000 0.00000 -0.00000 2.15456 A11 2.12611 -0.00001 -0.00000 -0.00004 -0.00004 2.12607 A12 1.92471 0.00000 0.00000 -0.00001 -0.00000 1.92470 A13 2.21319 -0.00000 -0.00006 0.00001 -0.00005 2.21314 A14 2.14528 -0.00000 0.00006 -0.00000 0.00006 2.14534 A15 1.96520 -0.00000 0.00001 -0.00000 0.00001 1.96520 A16 1.87970 -0.00000 0.00005 -0.00002 0.00003 1.87973 A17 1.89910 0.00000 -0.00007 0.00004 -0.00003 1.89908 A18 1.92851 0.00000 -0.00001 0.00002 0.00002 1.92852 A19 1.88117 -0.00001 -0.00002 -0.00003 -0.00006 1.88111 A20 1.90965 0.00000 0.00004 -0.00001 0.00003 1.90968 A21 1.82736 -0.00001 0.00003 -0.00002 0.00001 1.82737 A22 1.96170 0.00000 -0.00001 -0.00001 -0.00002 1.96168 A23 1.94565 0.00000 0.00004 0.00005 0.00009 1.94574 A24 1.95268 0.00001 0.00006 0.00004 0.00009 1.95278 A25 1.91077 0.00001 0.00008 0.00006 0.00014 1.91091 A26 1.86666 -0.00002 -0.00018 -0.00011 -0.00029 1.86637 A27 2.09680 -0.00001 -0.00002 -0.00003 -0.00005 2.09674 A28 2.14491 0.00002 -0.00003 0.00003 0.00000 2.14492 A29 2.04104 -0.00000 0.00005 -0.00000 0.00005 2.04109 A30 2.06751 -0.00000 -0.00007 0.00002 -0.00005 2.06746 A31 2.14617 -0.00000 0.00012 -0.00004 0.00008 2.14625 A32 2.06861 0.00000 -0.00006 0.00002 -0.00003 2.06858 A33 2.05407 -0.00000 0.00001 0.00000 0.00001 2.05407 A34 2.08407 0.00000 -0.00006 0.00002 -0.00004 2.08403 A35 2.14464 -0.00000 0.00005 -0.00002 0.00004 2.14468 A36 2.08482 -0.00000 0.00002 -0.00001 0.00001 2.08482 A37 2.06320 0.00000 0.00004 -0.00001 0.00003 2.06323 A38 2.13469 0.00000 -0.00006 0.00002 -0.00004 2.13465 A39 2.03646 0.00000 -0.00004 0.00003 -0.00000 2.03645 A40 2.02834 0.00001 0.00005 0.00002 0.00006 2.02841 A41 2.06412 -0.00001 -0.00003 -0.00001 -0.00003 2.06409 A42 2.19017 0.00000 -0.00002 -0.00001 -0.00003 2.19013 A43 2.23796 0.00001 -0.00000 0.00003 0.00002 2.23798 A44 2.03732 -0.00001 0.00003 -0.00004 -0.00001 2.03731 A45 2.00789 0.00000 -0.00003 0.00002 -0.00001 2.00788 A46 1.95941 -0.00002 0.00002 -0.00003 -0.00000 1.95941 A47 2.19527 0.00001 -0.00000 0.00003 0.00002 2.19529 A48 2.12741 0.00000 -0.00002 -0.00000 -0.00002 2.12739 A49 1.95920 -0.00000 -0.00003 -0.00000 -0.00003 1.95916 A50 2.09654 0.00001 0.00000 0.00001 0.00001 2.09655 A51 2.22743 -0.00000 0.00003 -0.00001 0.00002 2.22745 A52 1.98808 0.00000 0.00000 0.00001 0.00001 1.98809 A53 2.11325 0.00001 -0.00002 0.00002 -0.00000 2.11325 A54 2.18181 -0.00001 0.00002 -0.00003 -0.00001 2.18180 A55 2.11830 0.00001 0.00001 0.00003 0.00004 2.11834 A56 2.08529 -0.00000 0.00001 -0.00002 -0.00001 2.08528 A57 2.07959 -0.00001 -0.00002 -0.00001 -0.00003 2.07956 A58 2.10544 0.00000 0.00001 0.00001 0.00002 2.10546 A59 2.11107 0.00000 -0.00000 0.00001 0.00000 2.11107 A60 2.06665 -0.00000 -0.00001 -0.00001 -0.00002 2.06663 A61 2.08985 -0.00000 0.00001 -0.00000 0.00001 2.08985 A62 2.09722 0.00000 0.00001 -0.00000 0.00000 2.09723 A63 2.09612 0.00000 -0.00001 0.00000 -0.00001 2.09611 A64 2.09595 -0.00000 -0.00002 -0.00000 -0.00002 2.09593 A65 2.09337 -0.00000 0.00002 -0.00000 0.00002 2.09339 A66 2.09387 0.00000 -0.00000 0.00001 0.00000 2.09387 A67 2.08992 0.00000 0.00002 -0.00000 0.00002 2.08993 A68 2.09481 0.00000 -0.00002 0.00001 -0.00001 2.09480 A69 2.09846 -0.00000 0.00000 -0.00001 -0.00001 2.09845 A70 2.10562 0.00000 0.00000 0.00001 0.00001 2.10563 A71 2.08502 -0.00000 -0.00000 -0.00001 -0.00001 2.08501 A72 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A73 3.14230 0.00000 -0.00001 0.00002 0.00001 3.14230 A74 3.14178 -0.00002 0.00012 -0.00032 -0.00019 3.14159 D1 -0.00806 -0.00000 0.00007 -0.00015 -0.00007 -0.00814 D2 3.08378 -0.00000 0.00003 -0.00018 -0.00015 3.08363 D3 0.00278 0.00000 -0.00005 0.00017 0.00012 0.00289 D4 3.13837 0.00000 0.00008 0.00009 0.00017 3.13854 D5 -2.81159 -0.00000 0.00051 -0.00033 0.00019 -2.81140 D6 -0.68827 0.00000 0.00059 -0.00030 0.00029 -0.68798 D7 1.40732 -0.00001 0.00038 -0.00042 -0.00003 1.40729 D8 0.00197 0.00001 -0.00007 0.00033 0.00026 0.00223 D9 3.13602 -0.00000 0.00002 -0.00010 -0.00007 3.13595 D10 -0.00228 -0.00000 -0.00001 -0.00000 -0.00001 -0.00229 D11 -3.14063 -0.00000 0.00002 -0.00013 -0.00011 -3.14074 D12 -0.00065 0.00001 -0.00012 0.00047 0.00035 -0.00030 D13 -3.13421 0.00000 -0.00005 0.00025 0.00020 -3.13401 D14 -0.00084 -0.00001 0.00012 -0.00050 -0.00038 -0.00122 D15 -3.13503 -0.00000 0.00003 -0.00008 -0.00006 -3.13508 D16 0.00194 -0.00000 0.00009 -0.00030 -0.00022 0.00173 D17 3.14044 -0.00000 0.00006 -0.00018 -0.00012 3.14032 D18 3.13468 -0.00000 0.00001 -0.00006 -0.00005 3.13463 D19 -0.01001 0.00000 -0.00002 0.00006 0.00005 -0.00996 D20 1.75694 0.00001 -0.00048 0.00026 -0.00022 1.75671 D21 -0.37354 0.00000 -0.00052 0.00025 -0.00027 -0.37381 D22 -2.44193 0.00000 -0.00055 0.00024 -0.00031 -2.44224 D23 -1.37487 0.00000 -0.00040 -0.00001 -0.00041 -1.37528 D24 2.77784 -0.00000 -0.00043 -0.00002 -0.00046 2.77738 D25 0.70945 -0.00000 -0.00047 -0.00002 -0.00050 0.70895 D26 0.01140 0.00000 -0.00008 0.00008 0.00001 0.01141 D27 -3.08266 0.00000 -0.00004 0.00012 0.00008 -3.08258 D28 -0.00943 0.00000 0.00004 0.00004 0.00008 -0.00935 D29 3.14150 0.00000 -0.00002 0.00003 0.00001 3.14151 D30 1.14369 -0.00000 -0.00011 0.00006 -0.00005 1.14364 D31 -0.98554 -0.00000 -0.00015 0.00006 -0.00009 -0.98562 D32 -3.05167 0.00000 -0.00001 0.00014 0.00013 -3.05153 D33 -3.03685 -0.00000 -0.00005 0.00005 0.00000 -3.03685 D34 1.11711 -0.00000 -0.00008 0.00005 -0.00003 1.11708 D35 -0.94902 0.00000 0.00006 0.00012 0.00019 -0.94884 D36 -0.95102 -0.00000 -0.00002 0.00003 0.00001 -0.95100 D37 -3.08025 -0.00000 -0.00005 0.00004 -0.00002 -3.08026 D38 1.13681 0.00000 0.00009 0.00011 0.00020 1.13701 D39 -0.02492 0.00000 0.00020 0.00016 0.00036 -0.02456 D40 -3.13370 0.00000 0.00012 0.00018 0.00030 -3.13340 D41 2.02531 -0.00000 0.00026 0.00016 0.00042 2.02572 D42 -1.08347 -0.00000 0.00018 0.00018 0.00036 -1.08311 D43 -2.16570 0.00001 0.00027 0.00018 0.00046 -2.16524 D44 1.00871 0.00001 0.00019 0.00020 0.00039 1.00911 D45 0.11011 -0.00000 -0.00066 0.00002 -0.00064 0.10947 D46 -3.03811 0.00000 -0.00051 0.00011 -0.00040 -3.03851 D47 -1.90343 0.00000 -0.00076 -0.00003 -0.00079 -1.90422 D48 1.23153 0.00000 -0.00062 0.00007 -0.00055 1.23098 D49 2.26086 -0.00001 -0.00076 -0.00004 -0.00080 2.26005 D50 -0.88736 -0.00000 -0.00062 0.00006 -0.00057 -0.88793 D51 -3.12528 0.00000 -0.00003 0.00009 0.00006 -3.12522 D52 -0.02983 0.00000 -0.00013 0.00005 -0.00007 -0.02991 D53 -0.01459 0.00000 0.00005 0.00007 0.00011 -0.01448 D54 3.08085 0.00000 -0.00005 0.00004 -0.00002 3.08084 D55 0.05089 0.00000 0.00003 -0.00002 0.00001 0.05090 D56 -3.12725 -0.00001 0.00006 -0.00018 -0.00012 -3.12737 D57 -3.05887 0.00000 -0.00005 0.00000 -0.00005 -3.05892 D58 0.04618 -0.00000 -0.00001 -0.00016 -0.00018 0.04600 D59 3.13662 0.00000 -0.00000 0.00006 0.00006 3.13668 D60 -0.03590 0.00000 -0.00005 0.00004 -0.00000 -0.03590 D61 0.03909 0.00000 0.00009 0.00009 0.00018 0.03927 D62 -3.13343 0.00000 0.00004 0.00008 0.00012 -3.13331 D63 -3.11479 -0.00000 -0.00003 -0.00009 -0.00012 -3.11491 D64 0.05935 -0.00000 0.00003 -0.00006 -0.00003 0.05932 D65 0.05824 -0.00000 0.00001 -0.00008 -0.00006 0.05818 D66 -3.05080 -0.00000 0.00008 -0.00005 0.00003 -3.05077 D67 -0.02721 -0.00000 0.00002 -0.00001 0.00001 -0.02720 D68 3.08044 -0.00000 -0.00004 -0.00004 -0.00008 3.08036 D69 3.07956 -0.00000 0.00002 -0.00003 -0.00002 3.07955 D70 -0.02481 0.00000 -0.00002 0.00013 0.00011 -0.02469 D71 0.05580 0.00001 0.00036 0.00020 0.00055 0.05635 D72 -3.14002 0.00000 0.00031 0.00016 0.00047 -3.13955 D73 -3.07926 0.00000 0.00021 0.00010 0.00032 -3.07894 D74 0.00811 0.00000 0.00017 0.00006 0.00023 0.00834 D75 0.00308 -0.00000 0.00002 -0.00016 -0.00014 0.00294 D76 3.13491 -0.00000 0.00008 -0.00014 -0.00007 3.13484 D77 -3.13195 -0.00000 -0.00012 -0.00008 -0.00020 -3.13215 D78 -0.00013 -0.00000 -0.00006 -0.00006 -0.00012 -0.00025 D79 -3.03667 -0.00000 -0.00149 -0.00012 -0.00160 -3.03827 D80 0.10327 -0.00000 -0.00143 -0.00011 -0.00155 0.10172 D81 0.11535 -0.00000 -0.00155 -0.00013 -0.00168 0.11367 D82 -3.02789 -0.00000 -0.00150 -0.00013 -0.00163 -3.02952 D83 3.14115 0.00000 0.00008 0.00002 0.00011 3.14126 D84 0.00689 0.00000 0.00001 0.00002 0.00003 0.00692 D85 0.00121 0.00000 0.00003 0.00002 0.00005 0.00127 D86 -3.13306 0.00000 -0.00004 0.00002 -0.00002 -3.13308 D87 3.14073 -0.00000 -0.00007 -0.00002 -0.00009 3.14064 D88 0.00187 -0.00000 -0.00008 -0.00002 -0.00010 0.00177 D89 -0.00248 -0.00000 -0.00001 -0.00002 -0.00003 -0.00252 D90 -3.14134 -0.00000 -0.00003 -0.00002 -0.00005 -3.14139 D91 0.00055 -0.00000 -0.00001 -0.00002 -0.00003 0.00052 D92 -3.13927 -0.00000 -0.00003 -0.00001 -0.00005 -3.13932 D93 3.13500 -0.00000 0.00006 -0.00001 0.00005 3.13505 D94 -0.00482 -0.00000 0.00004 -0.00001 0.00003 -0.00479 D95 -0.00108 0.00000 -0.00003 0.00000 -0.00003 -0.00110 D96 3.14065 0.00000 -0.00005 0.00001 -0.00004 3.14061 D97 3.13875 0.00000 -0.00000 0.00000 -0.00000 3.13874 D98 -0.00271 0.00000 -0.00002 0.00001 -0.00002 -0.00273 D99 -0.00018 -0.00000 0.00004 0.00000 0.00005 -0.00014 D100 3.14114 0.00000 0.00005 0.00001 0.00006 3.14120 D101 3.14127 -0.00000 0.00007 -0.00000 0.00006 3.14134 D102 -0.00059 0.00000 0.00007 0.00001 0.00008 -0.00051 D103 0.00197 0.00000 -0.00002 0.00001 -0.00001 0.00196 D104 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13935 -0.00000 -0.00003 -0.00000 -0.00003 -3.13938 D106 -0.00050 -0.00000 -0.00001 -0.00001 -0.00002 -0.00052 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007922 0.001800 NO RMS Displacement 0.001418 0.001200 NO Predicted change in Energy=-4.582749D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108471 5.351582 7.709398 2 9 0 -0.403692 7.460533 1.402179 3 9 0 2.908624 10.178335 4.788995 4 8 0 2.651660 5.926979 5.019652 5 1 0 1.719085 5.726365 4.869923 6 7 0 5.328071 6.027846 1.712232 7 7 0 4.963100 8.100890 2.536494 8 7 0 4.769267 7.161703 3.504330 9 7 0 1.848952 7.738814 8.744214 10 7 0 0.001576 9.112759 16.004684 11 6 0 5.294116 7.372140 1.486187 12 6 0 4.991575 5.934421 2.988061 13 6 0 4.374400 7.534421 4.849072 14 6 0 2.846106 7.329602 5.104798 15 6 0 1.971818 8.116151 4.073483 16 6 0 1.142234 7.423785 3.182174 17 6 0 0.397975 8.154009 2.270535 18 6 0 0.407079 9.544365 2.229503 19 6 0 1.246964 10.250747 3.091436 20 6 0 1.998911 9.508866 3.961595 21 6 0 2.494779 7.847711 6.455454 22 6 0 2.147352 7.132743 7.576749 23 6 0 1.706307 5.514464 9.330840 24 6 0 1.608769 6.872714 9.726037 25 6 0 1.264170 7.336109 11.082014 26 6 0 1.130106 6.435646 12.149531 27 6 0 0.805601 6.888693 13.419985 28 6 0 0.608869 8.259161 13.640442 29 6 0 0.741244 9.168705 12.579513 30 6 0 1.067074 8.706651 11.314504 31 6 0 0.273093 8.730716 14.947865 32 1 0 5.524391 7.821002 0.531822 33 1 0 4.900317 5.029820 3.567342 34 1 0 1.088253 6.344342 3.146057 35 1 0 -0.270876 10.042950 1.540342 36 1 0 2.517206 8.923107 6.585897 37 1 0 1.548948 4.637616 9.940813 38 1 0 1.283206 5.374246 12.004962 39 1 0 0.706180 6.187597 14.238367 40 1 0 0.588764 10.226560 12.750818 41 1 0 1.168981 9.405282 10.495119 42 1 0 4.648616 8.574359 4.997340 43 1 0 4.917355 6.911491 5.560241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.109124 0.000000 3 F 5.697942 5.461538 0.000000 4 O 2.803724 4.977255 4.265355 0.000000 5 H 2.890450 4.420268 4.608860 0.965589 0.000000 6 N 6.840260 5.916234 5.704976 4.255864 4.804860 7 N 6.516635 5.522606 3.689229 4.029233 4.648322 8 N 5.295184 5.591765 3.769937 2.881840 3.637122 9 N 2.614780 7.684876 4.766333 4.218939 4.367717 10 N 9.348649 14.701267 11.635208 11.740659 11.764370 11 C 7.277317 5.699112 4.947104 4.642891 5.190288 12 C 5.562644 5.826915 5.058937 3.098810 3.780726 13 C 4.252139 5.892087 3.023639 2.362372 3.212507 14 C 3.352702 4.928256 2.866866 1.418594 1.973756 15 C 4.569616 3.634384 2.375324 2.479898 2.531653 16 C 5.071824 2.357884 3.645483 2.809826 2.462212 17 C 6.353001 1.370263 4.091930 4.194806 3.794154 18 C 7.106575 2.384150 3.634644 5.090044 4.823930 19 C 6.787458 3.655619 2.376565 4.938234 4.884256 20 C 5.598307 4.064330 1.400127 3.791501 3.900087 21 C 2.819977 5.838376 2.894851 2.403196 2.759660 22 C 1.786517 6.688841 4.198421 2.871748 3.080296 23 C 1.678494 8.432256 6.620092 4.432855 4.465966 24 C 2.574953 8.583830 6.082034 4.912443 4.990805 25 C 4.003215 9.823260 7.098208 6.376755 6.433373 26 C 4.674096 10.904517 8.446794 7.308149 7.337756 27 C 6.055657 12.092024 9.473038 8.654387 8.676925 28 C 6.773485 12.306021 9.344528 9.161336 9.196175 29 C 6.337015 11.364925 8.149176 8.444523 8.499627 30 C 5.033666 10.098027 6.938258 7.061349 7.130207 31 C 8.196497 13.621931 10.594539 10.587159 10.615175 32 H 8.323709 6.002468 5.524742 5.655132 6.138972 33 H 5.005453 6.223247 5.653891 2.823218 3.507439 34 H 4.780220 2.552036 4.551098 2.475640 1.936894 35 H 8.107248 2.589518 4.547669 6.130908 5.803358 36 H 3.766312 6.127128 2.226581 3.383487 3.714933 37 H 2.408740 9.202713 7.686970 5.205407 5.189244 38 H 4.374180 10.936966 8.819945 7.139519 7.157008 39 H 6.729992 12.946811 10.491301 9.425366 9.434324 40 H 7.175712 11.722947 8.293051 9.083659 9.145375 41 H 5.007531 9.430636 6.015299 6.654146 6.743877 42 H 4.918728 6.300127 2.375651 3.316165 4.087721 43 H 3.865491 6.775284 3.911789 2.528809 3.479942 6 7 8 9 10 6 N 0.000000 7 N 2.260558 0.000000 8 N 2.193059 1.362479 0.000000 9 N 8.029972 6.954481 6.026416 0.000000 10 N 15.561569 14.388632 13.520220 7.616754 0.000000 11 C 1.363589 1.320527 2.095865 8.042547 15.550803 12 C 1.322761 2.213212 1.349880 6.801854 14.298056 13 C 3.608188 2.452646 1.450231 4.646698 12.085546 14 C 4.400479 3.416538 2.507636 3.795672 11.405197 15 C 4.604450 3.363085 3.010088 4.687559 12.133781 16 C 4.650872 3.933750 3.650732 5.615601 12.983470 17 C 5.397973 4.573174 4.649206 6.647273 13.773278 18 C 6.070390 4.789070 5.131369 6.912342 13.787905 19 C 6.032456 4.328916 4.703115 6.214990 13.022979 20 C 5.316055 3.577670 3.659664 5.101864 12.214018 21 C 5.817010 4.638422 3.788540 2.380625 9.950085 22 C 6.762421 5.854052 4.843540 1.348829 8.919355 23 C 8.451268 7.966144 6.785525 2.304823 7.771359 24 C 8.875139 8.028044 6.984405 1.331088 6.857279 25 C 10.296584 9.343066 8.350893 2.443245 5.383616 26 C 11.257282 10.482144 9.407983 3.716337 4.827289 27 C 12.580352 11.713436 10.682013 4.865606 3.503369 28 C 13.020438 11.928203 11.011543 5.077559 2.585939 29 C 12.206628 10.946531 10.129757 4.240415 3.504573 30 C 10.841389 9.622859 8.780200 2.855596 4.826800 31 C 14.423602 13.282883 12.394833 6.477074 1.156090 32 H 2.155764 2.100499 3.136987 8.997721 16.479672 33 H 2.149526 3.240071 2.136836 6.591622 13.976964 34 H 4.486878 4.297844 3.787651 5.819156 13.198079 35 H 6.891938 5.670840 6.128775 7.854838 14.496782 36 H 6.327409 4.801677 4.203615 2.550969 9.750790 37 H 9.161007 8.858591 7.626912 3.337556 7.693620 38 H 11.078286 10.517989 9.359934 4.067398 5.622884 39 H 13.352583 12.598250 11.518556 5.822192 3.488971 40 H 12.725588 11.313076 10.600353 4.881580 3.488981 41 H 10.288061 8.912715 8.177215 2.511004 5.639478 42 H 4.211688 2.525636 2.058940 4.751349 11.960204 43 H 3.969470 3.249586 2.076369 4.498583 11.751462 11 12 13 14 15 11 C 0.000000 12 C 2.100998 0.000000 13 C 3.490158 2.530665 0.000000 14 C 4.369085 3.321166 1.563020 0.000000 15 C 4.276134 3.880338 2.590821 1.564177 0.000000 16 C 4.485216 4.131986 3.638363 2.570706 1.400718 17 C 5.019832 5.151949 4.779613 3.834845 2.393540 18 C 5.399464 5.884276 5.161555 4.372796 2.808641 19 C 5.219448 5.715196 4.499841 3.891525 2.458929 20 C 4.642372 4.762401 3.213876 2.602661 1.397465 21 C 5.723292 4.681612 2.492307 1.488671 2.453433 22 C 6.859620 5.530067 3.544195 2.576346 3.642908 23 C 8.823940 7.155432 5.593317 4.738492 5.871888 24 C 9.040262 7.597638 5.645473 4.805789 5.799078 25 C 10.407769 9.020551 6.968674 6.183015 7.087223 26 C 11.485769 9.954632 8.064084 7.305619 8.291870 27 C 12.759154 11.280871 9.306656 8.573238 9.498622 28 C 13.056196 11.750989 9.591280 8.872797 9.664615 29 C 12.125105 10.978245 8.696576 7.980233 8.658795 30 C 10.781679 9.613356 7.356245 6.604670 7.321177 31 C 14.431672 13.157517 10.965285 10.269834 11.023409 32 H 1.079498 3.142640 4.476969 5.322292 5.025062 33 H 3.157966 1.078053 2.862245 3.445657 4.284592 34 H 4.636897 3.927966 3.887841 2.810240 2.186346 35 H 6.172949 6.831493 6.230490 5.457397 3.893461 36 H 6.010305 5.291424 2.897272 2.200248 2.694597 37 H 9.642853 7.866012 6.503882 5.684756 6.834075 38 H 11.433442 9.765772 8.088795 7.340187 8.420249 39 H 13.604058 12.041516 10.169988 9.450162 10.423341 40 H 12.537143 11.537704 9.166038 8.482310 9.036747 41 H 10.114903 9.111258 6.756677 6.014712 6.598774 42 H 3.766988 3.335280 1.085656 2.193173 2.868574 43 H 4.117289 2.752506 1.090231 2.161555 3.512527 16 17 18 19 20 16 C 0.000000 17 C 1.385003 0.000000 18 C 2.438215 1.390991 0.000000 19 C 2.830356 2.406444 1.395461 0.000000 20 C 2.385153 2.694127 2.352729 1.368572 0.000000 21 C 3.566995 4.690837 5.009569 4.318361 3.037211 22 C 4.517439 5.679720 6.118620 5.536306 4.328665 23 C 6.462954 7.650284 8.267834 7.846881 6.698482 24 C 6.583576 7.661087 8.048590 7.453855 6.350614 25 C 7.901267 8.891648 9.163948 8.505571 7.480714 26 C 9.021643 10.054021 10.420837 9.829432 8.788731 27 C 10.257310 11.228420 11.508184 10.870931 9.886882 28 C 10.505127 11.372348 11.484859 10.754306 9.857690 29 C 9.566374 10.364481 10.362214 9.562959 8.715845 30 C 8.233236 9.085509 9.147382 8.368718 7.455007 31 C 11.869918 12.691055 12.745066 11.993074 11.148188 32 H 5.136677 5.423482 5.660299 5.545418 5.200119 33 H 4.472428 5.631461 6.508465 6.389957 5.351210 34 H 1.081395 2.125539 3.397677 3.910009 3.392435 35 H 3.398899 2.132754 1.087729 2.180118 3.361495 36 H 3.965330 4.868778 4.880243 3.948089 2.738376 37 H 7.321704 8.516039 9.211099 8.860723 7.725451 38 H 9.058812 10.162174 10.663821 10.160341 9.072104 39 H 11.133630 12.132220 12.472777 11.876688 10.877225 40 H 9.986031 10.684952 10.544973 9.681811 8.930511 41 H 7.576688 8.354873 8.301821 7.452209 6.586839 42 H 4.112586 5.067554 5.156789 4.244288 2.994496 43 H 4.491012 5.726327 6.194226 5.542328 4.221296 21 22 23 24 25 21 C 0.000000 22 C 1.374478 0.000000 23 C 3.785971 2.426970 0.000000 24 C 3.525953 2.230947 1.417934 0.000000 25 C 4.814684 3.620531 2.565244 1.473823 0.000000 26 C 6.023186 4.736144 3.020860 2.508678 1.402996 27 C 7.230334 6.000271 4.406912 3.780289 2.424165 28 C 7.439757 6.356423 5.225934 4.271369 2.797677 29 C 6.505690 5.581212 4.983843 3.763841 2.423709 30 C 5.136777 4.197022 3.812295 2.485958 1.404025 31 C 8.822507 7.771725 6.629430 5.701200 4.227525 32 H 6.653471 7.842773 9.865121 10.038174 11.388202 33 H 4.697693 5.298721 6.607155 7.222193 8.660879 34 H 3.897505 4.623235 6.270745 6.621651 7.999623 35 H 6.051963 7.124279 9.225416 8.977142 10.036277 36 H 1.083510 2.079419 4.450968 3.858737 4.929880 37 H 4.831877 3.488917 1.079672 2.246190 2.943688 38 H 6.195400 4.842326 2.711015 2.746797 2.168202 39 H 8.156519 6.880947 5.053433 4.652437 3.404850 40 H 6.994528 6.226707 5.928659 4.630118 3.405259 41 H 4.527986 3.826032 4.096672 2.683058 2.152901 42 H 2.700579 3.871425 6.066248 5.873401 7.071845 43 H 2.747142 3.433391 5.145866 5.319972 6.634458 26 27 28 29 30 26 C 0.000000 27 C 1.387303 0.000000 28 C 2.412407 1.401958 0.000000 29 C 2.793870 2.430842 1.403696 0.000000 30 C 2.420476 2.793992 2.412506 1.385607 0.000000 31 C 3.719206 2.451741 1.429848 2.453587 3.719180 32 H 12.498004 13.756487 14.006793 13.032331 11.701208 33 H 9.478650 10.830359 11.415450 10.753952 9.393155 34 H 9.004034 10.292221 10.678411 9.853301 8.503204 35 H 11.292930 12.338317 12.262474 11.119892 9.955403 36 H 6.250241 7.333020 7.338199 6.256020 4.950702 37 H 2.878676 4.210053 5.261804 5.305270 4.321606 38 H 1.082086 2.126956 3.384118 3.875790 3.410040 39 H 2.145806 1.082206 2.158324 3.411749 3.876191 40 H 3.876290 3.411182 2.159281 1.082429 2.145204 41 H 3.399606 3.875578 3.394167 2.140941 1.081601 42 H 8.252747 9.410164 9.545790 8.550448 7.263023 43 H 7.615012 8.870322 9.255749 8.473789 7.152538 31 32 33 34 35 31 C 0.000000 32 H 15.369645 0.000000 33 H 12.830594 4.170677 0.000000 34 H 12.068221 5.356684 4.054292 0.000000 35 H 13.482564 6.288027 7.482075 4.255026 0.000000 36 H 8.659998 6.849060 5.472529 4.530390 5.872400 37 H 6.591801 10.698935 7.211563 7.020959 10.153684 38 H 4.576778 12.474262 9.186705 8.913995 11.563747 39 H 2.675520 14.620279 11.523976 11.099996 13.306323 40 H 2.676605 13.395931 11.398764 10.371718 11.244886 41 H 4.591797 10.988486 9.003423 7.961444 9.092186 42 H 10.871182 4.612524 3.830405 4.590905 6.189427 43 H 10.630439 5.145941 2.740917 4.562013 7.272096 36 37 38 39 40 36 H 0.000000 37 H 5.527966 0.000000 38 H 6.594196 2.207703 0.000000 39 H 8.326051 4.645608 2.445935 0.000000 40 H 6.589698 6.328853 4.958175 4.305789 0.000000 41 H 4.163198 4.814796 4.306033 4.957781 2.469682 42 H 2.681053 7.038736 8.406751 10.326472 8.906659 43 H 3.295343 5.975457 7.556757 9.673050 9.023900 41 42 43 41 H 0.000000 42 H 6.559258 0.000000 43 H 6.679994 1.776009 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): 0.3068304 0.0580153 0.0547778 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 2788.5681584364 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.42D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= 0.001471 -0.000822 0.000482 Rot= 1.000000 0.000014 -0.000003 -0.000054 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3499 1176. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3022 865. Error on total polarization charges = 0.02555 SCF Done: E(RB3LYP) = -1755.13414962 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0034 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 0.000003156 -0.000011252 0.000011150 2 9 -0.000005346 -0.000001209 0.000000895 3 9 0.000017607 0.000013150 0.000015680 4 8 -0.000000999 -0.000019275 -0.000004614 5 1 -0.000001918 0.000000912 0.000006675 6 7 -0.000017663 -0.000002160 0.000003344 7 7 -0.000033228 0.000000431 -0.000006930 8 7 0.000008407 0.000001496 0.000015869 9 7 0.000000588 -0.000016503 -0.000006780 10 7 -0.000002331 0.000000474 0.000011629 11 6 0.000034687 0.000000807 0.000004171 12 6 -0.000004907 -0.000005036 -0.000025179 13 6 -0.000008725 -0.000001009 -0.000002383 14 6 0.000038666 0.000002013 -0.000020432 15 6 -0.000007908 0.000003890 0.000009606 16 6 -0.000006854 0.000012700 -0.000008566 17 6 0.000004138 -0.000015956 -0.000002293 18 6 0.000001262 0.000036861 0.000008396 19 6 0.000015751 -0.000020028 0.000013354 20 6 -0.000035977 0.000007232 -0.000034992 21 6 -0.000013121 0.000003493 0.000023170 22 6 -0.000005765 0.000025467 -0.000008284 23 6 -0.000008822 0.000005928 -0.000003525 24 6 0.000009923 -0.000005102 -0.000011773 25 6 -0.000002184 -0.000010623 0.000009495 26 6 -0.000000045 -0.000006275 -0.000002226 27 6 0.000000450 -0.000009960 0.000006620 28 6 -0.000002585 0.000001424 0.000008678 29 6 0.000001734 0.000004426 -0.000004171 30 6 0.000001809 0.000004750 0.000005427 31 6 0.000011973 -0.000012158 -0.000017081 32 1 -0.000003362 0.000001583 0.000002543 33 1 -0.000002588 0.000005607 -0.000000315 34 1 0.000001768 0.000009536 0.000002538 35 1 0.000004111 -0.000001995 0.000004005 36 1 0.000002342 -0.000002462 -0.000005292 37 1 0.000001170 0.000002527 -0.000002181 38 1 -0.000001499 0.000003367 0.000002136 39 1 0.000000962 -0.000001246 -0.000004458 40 1 0.000004088 -0.000005341 -0.000000328 41 1 0.000001774 -0.000002649 0.000002839 42 1 0.000003784 -0.000001233 -0.000000604 43 1 -0.000004325 0.000003398 0.000004188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038666 RMS 0.000011352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026568 RMS 0.000005535 Search for a local minimum. Step number 15 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.49D-08 DEPred=-4.58D-08 R= 3.25D-01 Trust test= 3.25D-01 RLast= 4.08D-03 DXMaxT set to 4.07D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00123 0.00378 0.00632 0.00880 0.01051 Eigenvalues --- 0.01121 0.01451 0.01512 0.01626 0.01722 Eigenvalues --- 0.01758 0.01778 0.01939 0.02034 0.02048 Eigenvalues --- 0.02052 0.02113 0.02118 0.02144 0.02153 Eigenvalues --- 0.02157 0.02162 0.02186 0.02190 0.02192 Eigenvalues --- 0.02279 0.02286 0.02334 0.02386 0.02441 Eigenvalues --- 0.02470 0.02502 0.03362 0.04074 0.04503 Eigenvalues --- 0.05072 0.05473 0.06262 0.06864 0.07412 Eigenvalues --- 0.07734 0.08670 0.09436 0.12051 0.13099 Eigenvalues --- 0.15774 0.15839 0.15961 0.16000 0.16001 Eigenvalues --- 0.16003 0.16012 0.16022 0.16066 0.16137 Eigenvalues --- 0.16373 0.17679 0.18801 0.21664 0.22047 Eigenvalues --- 0.22245 0.22999 0.23303 0.23599 0.23762 Eigenvalues --- 0.23877 0.23977 0.24555 0.24865 0.24967 Eigenvalues --- 0.25082 0.25181 0.25431 0.25780 0.26430 Eigenvalues --- 0.26728 0.27580 0.28392 0.32437 0.33050 Eigenvalues --- 0.34177 0.34623 0.35078 0.35162 0.35293 Eigenvalues --- 0.35393 0.35531 0.35544 0.35646 0.35699 Eigenvalues --- 0.35959 0.36091 0.36134 0.36637 0.37123 Eigenvalues --- 0.38643 0.40889 0.41391 0.41642 0.42162 Eigenvalues --- 0.42269 0.43696 0.44683 0.45084 0.45482 Eigenvalues --- 0.45736 0.46091 0.46420 0.47551 0.48172 Eigenvalues --- 0.48383 0.48795 0.50007 0.51052 0.52057 Eigenvalues --- 0.52858 0.53693 0.54228 0.54785 0.57791 Eigenvalues --- 0.59479 0.63900 1.31451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.62771419D-08. 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: 1.07518 0.04676 -0.12194 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043927 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37603 0.00001 -0.00002 0.00004 0.00001 3.37604 R2 3.17189 -0.00001 0.00002 -0.00000 0.00002 3.17191 R3 2.58942 0.00001 0.00000 0.00001 0.00001 2.58944 R4 2.64586 0.00003 -0.00003 0.00003 0.00000 2.64586 R5 1.82470 -0.00000 -0.00000 -0.00000 -0.00000 1.82470 R6 2.68075 0.00002 -0.00003 0.00002 -0.00002 2.68074 R7 2.57681 -0.00000 -0.00001 -0.00000 -0.00001 2.57680 R8 2.49966 -0.00001 0.00000 -0.00002 -0.00002 2.49964 R9 2.57471 -0.00000 -0.00000 -0.00000 -0.00001 2.57471 R10 2.49543 0.00000 0.00000 0.00000 0.00001 2.49544 R11 2.55090 0.00001 -0.00000 0.00001 0.00001 2.55092 R12 2.74054 -0.00000 -0.00000 -0.00001 -0.00001 2.74053 R13 2.54892 -0.00001 0.00000 -0.00001 -0.00000 2.54891 R14 2.51539 0.00000 0.00000 -0.00001 -0.00001 2.51538 R15 2.18469 0.00001 -0.00000 0.00001 0.00000 2.18470 R16 2.03996 -0.00000 0.00000 -0.00001 -0.00001 2.03995 R17 2.03722 -0.00000 0.00000 -0.00000 -0.00000 2.03722 R18 2.95368 -0.00002 0.00000 -0.00006 -0.00006 2.95362 R19 2.05159 0.00000 -0.00000 -0.00000 -0.00000 2.05159 R20 2.06024 -0.00000 0.00000 -0.00000 0.00000 2.06024 R21 2.95587 0.00001 0.00003 0.00004 0.00007 2.95594 R22 2.81318 0.00002 -0.00001 0.00004 0.00003 2.81321 R23 2.64697 -0.00000 0.00001 0.00000 0.00001 2.64699 R24 2.64083 0.00000 -0.00001 -0.00001 -0.00001 2.64081 R25 2.61728 -0.00001 -0.00001 -0.00001 -0.00002 2.61726 R26 2.04354 -0.00001 0.00000 -0.00001 -0.00001 2.04353 R27 2.62859 0.00002 -0.00000 0.00003 0.00002 2.62861 R28 2.63704 -0.00001 -0.00000 -0.00002 -0.00002 2.63702 R29 2.05551 -0.00001 0.00000 -0.00001 -0.00001 2.05550 R30 2.58623 -0.00003 0.00002 -0.00003 -0.00001 2.58621 R31 2.59739 -0.00000 0.00001 -0.00001 0.00001 2.59739 R32 2.04754 -0.00000 -0.00000 -0.00001 -0.00001 2.04753 R33 2.67951 -0.00001 -0.00000 -0.00002 -0.00002 2.67948 R34 2.04028 -0.00000 -0.00000 -0.00001 -0.00001 2.04028 R35 2.78512 0.00001 0.00000 0.00002 0.00002 2.78514 R36 2.65128 0.00000 0.00000 -0.00000 0.00000 2.65128 R37 2.65322 0.00000 0.00000 0.00001 0.00001 2.65323 R38 2.62162 0.00000 -0.00000 -0.00000 -0.00001 2.62162 R39 2.04485 -0.00001 0.00000 -0.00001 -0.00001 2.04484 R40 2.64932 0.00000 0.00000 0.00001 0.00001 2.64932 R41 2.04507 -0.00000 0.00000 -0.00001 -0.00000 2.04507 R42 2.65260 0.00000 -0.00000 0.00000 0.00000 2.65260 R43 2.70202 -0.00001 0.00000 -0.00002 -0.00001 2.70201 R44 2.61842 -0.00001 0.00000 -0.00001 -0.00001 2.61841 R45 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R46 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 A1 1.55099 0.00000 0.00001 -0.00000 0.00000 1.55099 A2 1.92529 0.00000 0.00002 -0.00000 0.00002 1.92531 A3 1.79588 -0.00000 -0.00000 -0.00001 -0.00001 1.79587 A4 1.79286 -0.00000 -0.00000 -0.00001 -0.00002 1.79284 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.11795 -0.00000 0.00001 -0.00003 -0.00002 2.11792 A7 2.25640 0.00001 -0.00001 0.00003 0.00002 2.25642 A8 1.96707 0.00001 0.00000 0.00001 0.00001 1.96707 A9 2.00253 0.00000 0.00001 0.00001 0.00002 2.00255 A10 2.15456 0.00000 -0.00000 0.00001 0.00001 2.15457 A11 2.12607 -0.00000 -0.00000 -0.00002 -0.00002 2.12605 A12 1.92470 0.00000 0.00000 0.00000 0.00000 1.92471 A13 2.21314 0.00000 -0.00002 0.00001 -0.00000 2.21314 A14 2.14534 -0.00001 0.00001 -0.00002 -0.00000 2.14533 A15 1.96520 -0.00001 0.00000 -0.00001 -0.00001 1.96519 A16 1.87973 -0.00000 0.00001 -0.00001 0.00001 1.87974 A17 1.89908 0.00001 -0.00001 0.00003 0.00002 1.89910 A18 1.92852 0.00001 0.00000 0.00002 0.00002 1.92855 A19 1.88111 -0.00000 -0.00001 -0.00003 -0.00004 1.88107 A20 1.90968 -0.00000 0.00001 -0.00001 0.00000 1.90968 A21 1.82737 -0.00000 0.00001 -0.00001 -0.00001 1.82736 A22 1.96168 0.00001 -0.00000 0.00003 0.00002 1.96170 A23 1.94574 -0.00000 0.00001 0.00002 0.00003 1.94577 A24 1.95278 0.00000 0.00002 0.00002 0.00004 1.95281 A25 1.91091 0.00001 0.00003 0.00005 0.00008 1.91099 A26 1.86637 -0.00001 -0.00006 -0.00010 -0.00015 1.86622 A27 2.09674 0.00000 -0.00001 0.00000 -0.00001 2.09673 A28 2.14492 0.00000 -0.00000 0.00000 -0.00000 2.14492 A29 2.04109 -0.00001 0.00001 -0.00001 0.00001 2.04110 A30 2.06746 0.00001 -0.00002 0.00001 -0.00000 2.06745 A31 2.14625 -0.00001 0.00003 -0.00003 -0.00001 2.14625 A32 2.06858 0.00000 -0.00001 0.00002 0.00001 2.06858 A33 2.05407 -0.00000 0.00000 -0.00000 0.00000 2.05407 A34 2.08403 0.00001 -0.00001 0.00001 -0.00000 2.08402 A35 2.14468 -0.00001 0.00001 -0.00001 0.00000 2.14468 A36 2.08482 -0.00000 0.00000 -0.00002 -0.00001 2.08481 A37 2.06323 -0.00000 0.00001 -0.00000 0.00001 2.06324 A38 2.13465 0.00001 -0.00001 0.00002 0.00001 2.13465 A39 2.03645 0.00001 -0.00001 0.00003 0.00002 2.03648 A40 2.02841 -0.00000 0.00001 -0.00000 0.00001 2.02842 A41 2.06409 -0.00000 -0.00001 0.00000 -0.00000 2.06408 A42 2.19013 0.00001 -0.00001 -0.00001 -0.00001 2.19012 A43 2.23798 -0.00000 0.00000 -0.00000 -0.00000 2.23798 A44 2.03731 -0.00001 0.00000 -0.00003 -0.00002 2.03728 A45 2.00788 0.00001 -0.00000 0.00003 0.00002 2.00790 A46 1.95941 -0.00001 0.00000 -0.00001 -0.00001 1.95940 A47 2.19529 0.00000 0.00000 -0.00000 0.00000 2.19529 A48 2.12739 0.00001 -0.00000 0.00001 0.00001 2.12739 A49 1.95916 0.00000 -0.00001 0.00000 -0.00001 1.95916 A50 2.09655 0.00000 0.00000 0.00001 0.00001 2.09656 A51 2.22745 -0.00000 0.00001 -0.00001 0.00000 2.22745 A52 1.98809 -0.00000 0.00000 0.00001 0.00001 1.98810 A53 2.11325 0.00001 -0.00000 0.00001 0.00001 2.11326 A54 2.18180 -0.00001 0.00000 -0.00002 -0.00002 2.18178 A55 2.11834 0.00001 0.00001 0.00002 0.00002 2.11836 A56 2.08528 -0.00000 0.00000 -0.00001 -0.00001 2.08527 A57 2.07956 -0.00000 -0.00001 -0.00000 -0.00001 2.07955 A58 2.10546 0.00000 0.00000 0.00000 0.00001 2.10547 A59 2.11107 0.00000 -0.00000 0.00001 0.00001 2.11108 A60 2.06663 -0.00000 -0.00000 -0.00001 -0.00001 2.06662 A61 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08985 A62 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A63 2.09611 0.00000 -0.00000 0.00000 0.00000 2.09611 A64 2.09593 0.00000 -0.00000 -0.00000 -0.00001 2.09592 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A66 2.09387 0.00000 -0.00000 0.00001 0.00001 2.09388 A67 2.08993 -0.00000 0.00000 -0.00000 0.00000 2.08993 A68 2.09480 0.00000 -0.00000 0.00001 0.00000 2.09481 A69 2.09845 -0.00000 -0.00000 -0.00001 -0.00001 2.09844 A70 2.10563 0.00000 0.00000 0.00001 0.00001 2.10564 A71 2.08501 -0.00000 -0.00000 -0.00001 -0.00001 2.08500 A72 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A73 3.14230 0.00000 -0.00000 0.00001 0.00001 3.14231 A74 3.14159 -0.00000 -0.00001 -0.00004 -0.00004 3.14154 D1 -0.00814 0.00000 0.00001 0.00008 0.00009 -0.00804 D2 3.08363 0.00000 -0.00001 -0.00000 -0.00001 3.08362 D3 0.00289 -0.00000 -0.00000 -0.00008 -0.00008 0.00281 D4 3.13854 0.00000 0.00003 0.00002 0.00005 3.13858 D5 -2.81140 -0.00000 0.00009 -0.00042 -0.00033 -2.81173 D6 -0.68798 -0.00000 0.00011 -0.00039 -0.00028 -0.68826 D7 1.40729 -0.00001 0.00005 -0.00048 -0.00043 1.40685 D8 0.00223 -0.00001 0.00001 -0.00026 -0.00026 0.00198 D9 3.13595 0.00000 0.00000 0.00006 0.00006 3.13601 D10 -0.00229 0.00000 -0.00000 0.00008 0.00008 -0.00222 D11 -3.14074 0.00001 -0.00000 0.00010 0.00009 -3.14065 D12 -0.00030 -0.00001 0.00000 -0.00025 -0.00025 -0.00055 D13 -3.13401 -0.00001 0.00000 -0.00023 -0.00023 -3.13424 D14 -0.00122 0.00002 -0.00000 0.00032 0.00032 -0.00090 D15 -3.13508 0.00000 0.00000 0.00001 0.00001 -3.13508 D16 0.00173 0.00001 0.00000 0.00011 0.00011 0.00184 D17 3.14032 0.00000 0.00000 0.00009 0.00010 3.14042 D18 3.13463 0.00000 0.00000 0.00008 0.00008 3.13471 D19 -0.00996 0.00000 0.00000 0.00007 0.00007 -0.00990 D20 1.75671 0.00000 -0.00010 0.00015 0.00006 1.75677 D21 -0.37381 -0.00000 -0.00011 0.00013 0.00003 -0.37378 D22 -2.44224 -0.00000 -0.00012 0.00013 0.00001 -2.44223 D23 -1.37528 0.00001 -0.00010 0.00018 0.00009 -1.37519 D24 2.77738 0.00000 -0.00011 0.00017 0.00006 2.77744 D25 0.70895 0.00000 -0.00012 0.00016 0.00004 0.70900 D26 0.01141 -0.00000 -0.00001 -0.00006 -0.00007 0.01134 D27 -3.08258 0.00000 0.00000 0.00002 0.00002 -3.08255 D28 -0.00935 -0.00000 0.00001 -0.00000 0.00001 -0.00934 D29 3.14151 0.00000 -0.00000 0.00005 0.00005 3.14156 D30 1.14364 0.00000 -0.00003 -0.00013 -0.00015 1.14348 D31 -0.98562 -0.00000 -0.00004 -0.00016 -0.00020 -0.98582 D32 -3.05153 0.00000 0.00001 -0.00009 -0.00008 -3.05162 D33 -3.03685 0.00000 -0.00001 -0.00013 -0.00014 -3.03699 D34 1.11708 -0.00000 -0.00002 -0.00016 -0.00018 1.11690 D35 -0.94884 0.00000 0.00002 -0.00009 -0.00007 -0.94890 D36 -0.95100 0.00000 -0.00001 -0.00014 -0.00015 -0.95115 D37 -3.08026 -0.00001 -0.00001 -0.00018 -0.00019 -3.08045 D38 1.13701 -0.00000 0.00003 -0.00010 -0.00008 1.13693 D39 -0.02456 -0.00000 0.00006 0.00007 0.00014 -0.02442 D40 -3.13340 -0.00000 0.00005 0.00016 0.00021 -3.13320 D41 2.02572 -0.00000 0.00008 0.00009 0.00017 2.02589 D42 -1.08311 0.00000 0.00006 0.00018 0.00024 -1.08288 D43 -2.16524 0.00000 0.00009 0.00010 0.00019 -2.16505 D44 1.00911 0.00000 0.00007 0.00019 0.00026 1.00936 D45 0.10947 -0.00000 -0.00016 0.00003 -0.00013 0.10934 D46 -3.03851 -0.00000 -0.00012 0.00009 -0.00002 -3.03854 D47 -1.90422 0.00000 -0.00019 0.00001 -0.00018 -1.90440 D48 1.23098 0.00000 -0.00015 0.00007 -0.00008 1.23091 D49 2.26005 0.00000 -0.00020 0.00001 -0.00018 2.25987 D50 -0.88793 0.00000 -0.00015 0.00007 -0.00008 -0.88801 D51 -3.12522 0.00000 0.00000 0.00009 0.00009 -3.12514 D52 -0.02991 0.00000 -0.00003 0.00007 0.00004 -0.02987 D53 -0.01448 -0.00000 0.00002 0.00000 0.00002 -0.01446 D54 3.08084 0.00000 -0.00001 -0.00002 -0.00003 3.08081 D55 0.05090 -0.00000 0.00000 -0.00005 -0.00005 0.05085 D56 -3.12737 -0.00000 0.00000 -0.00015 -0.00015 -3.12752 D57 -3.05892 0.00000 -0.00001 0.00003 0.00002 -3.05890 D58 0.04600 -0.00000 -0.00002 -0.00007 -0.00009 0.04591 D59 3.13668 0.00000 0.00001 0.00005 0.00006 3.13674 D60 -0.03590 0.00000 -0.00001 0.00004 0.00003 -0.03587 D61 0.03927 0.00000 0.00003 0.00007 0.00011 0.03938 D62 -3.13331 0.00000 0.00002 0.00006 0.00007 -3.13324 D63 -3.11491 -0.00000 -0.00002 -0.00003 -0.00005 -3.11496 D64 0.05932 -0.00000 -0.00000 -0.00005 -0.00006 0.05926 D65 0.05818 0.00000 -0.00000 -0.00001 -0.00002 0.05816 D66 -3.05077 -0.00000 0.00002 -0.00004 -0.00002 -3.05079 D67 -0.02720 -0.00000 0.00000 -0.00005 -0.00004 -0.02724 D68 3.08036 -0.00000 -0.00001 -0.00002 -0.00004 3.08032 D69 3.07955 0.00000 0.00000 -0.00001 -0.00001 3.07954 D70 -0.02469 0.00000 0.00001 0.00009 0.00010 -0.02459 D71 0.05635 0.00000 0.00011 0.00019 0.00030 0.05665 D72 -3.13955 0.00000 0.00009 0.00009 0.00019 -3.13936 D73 -3.07894 0.00000 0.00007 0.00013 0.00019 -3.07875 D74 0.00834 -0.00000 0.00005 0.00003 0.00008 0.00842 D75 0.00294 0.00000 -0.00000 0.00007 0.00006 0.00301 D76 3.13484 0.00000 0.00001 0.00001 0.00002 3.13486 D77 -3.13215 -0.00000 -0.00004 -0.00004 -0.00008 -3.13223 D78 -0.00025 -0.00000 -0.00002 -0.00010 -0.00012 -0.00038 D79 -3.03827 -0.00000 -0.00038 -0.00011 -0.00049 -3.03875 D80 0.10172 -0.00000 -0.00037 -0.00010 -0.00046 0.10126 D81 0.11367 -0.00000 -0.00039 -0.00005 -0.00044 0.11323 D82 -3.02952 -0.00000 -0.00038 -0.00004 -0.00042 -3.02994 D83 3.14126 0.00000 0.00002 0.00002 0.00004 3.14130 D84 0.00692 0.00000 0.00000 0.00002 0.00002 0.00694 D85 0.00127 0.00000 0.00001 0.00001 0.00002 0.00128 D86 -3.13308 0.00000 -0.00001 0.00001 -0.00000 -3.13308 D87 3.14064 -0.00000 -0.00002 -0.00002 -0.00003 3.14061 D88 0.00177 -0.00000 -0.00002 -0.00002 -0.00004 0.00173 D89 -0.00252 -0.00000 -0.00001 -0.00001 -0.00001 -0.00253 D90 -3.14139 -0.00000 -0.00001 -0.00001 -0.00002 -3.14141 D91 0.00052 -0.00000 -0.00000 -0.00001 -0.00001 0.00051 D92 -3.13932 -0.00000 -0.00001 -0.00001 -0.00002 -3.13934 D93 3.13505 -0.00000 0.00001 -0.00000 0.00001 3.13506 D94 -0.00479 -0.00000 0.00001 -0.00001 0.00000 -0.00479 D95 -0.00110 0.00000 -0.00001 -0.00000 -0.00001 -0.00111 D96 3.14061 0.00000 -0.00001 -0.00000 -0.00001 3.14060 D97 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13874 D98 -0.00273 0.00000 -0.00001 0.00000 -0.00000 -0.00273 D99 -0.00014 0.00000 0.00001 0.00000 0.00002 -0.00012 D100 3.14120 0.00000 0.00001 0.00001 0.00002 3.14122 D101 3.14134 -0.00000 0.00002 0.00001 0.00002 3.14136 D102 -0.00051 0.00000 0.00002 0.00001 0.00003 -0.00049 D103 0.00196 0.00000 -0.00000 -0.00000 -0.00001 0.00195 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13938 -0.00000 -0.00001 -0.00000 -0.00001 -3.13939 D106 -0.00052 -0.00000 -0.00000 -0.00000 -0.00001 -0.00053 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002105 0.001800 NO RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-2.279926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109159 5.351575 7.709503 2 9 0 -0.404443 7.460541 1.403061 3 9 0 2.908978 10.178356 4.788803 4 8 0 2.652078 5.926986 5.019621 5 1 0 1.719453 5.726275 4.870339 6 7 0 5.327985 6.027709 1.711992 7 7 0 4.962960 8.100814 2.536110 8 7 0 4.769314 7.161700 3.504049 9 7 0 1.849181 7.738807 8.744192 10 7 0 0.000703 9.112767 16.004391 11 6 0 5.294133 7.371993 1.485898 12 6 0 4.991570 5.934376 2.987839 13 6 0 4.374632 7.534542 4.848804 14 6 0 2.846427 7.329613 5.104779 15 6 0 1.971838 8.116184 4.073679 16 6 0 1.141976 7.423810 3.182624 17 6 0 0.397553 8.154019 2.271123 18 6 0 0.406777 9.544382 2.229963 19 6 0 1.246940 10.250740 3.091625 20 6 0 1.998996 9.508884 3.961702 21 6 0 2.495161 7.847718 6.455471 22 6 0 2.147723 7.132743 7.576762 23 6 0 1.706769 5.514468 9.330897 24 6 0 1.609041 6.872711 9.726024 25 6 0 1.264240 7.336096 11.081965 26 6 0 1.129646 6.435607 12.149395 27 6 0 0.804911 6.888657 13.419786 28 6 0 0.608487 8.259167 13.640281 29 6 0 0.741411 9.168742 12.579447 30 6 0 1.067458 8.706681 11.314500 31 6 0 0.272461 8.730721 14.947633 32 1 0 5.524328 7.820800 0.531491 33 1 0 4.900349 5.029816 3.567186 34 1 0 1.087942 6.344374 3.146579 35 1 0 -0.271290 10.042973 1.540927 36 1 0 2.517559 8.923114 6.585885 37 1 0 1.549545 4.637630 9.940913 38 1 0 1.282487 5.374175 12.004812 39 1 0 0.705066 6.187533 14.238090 40 1 0 0.589190 10.226629 12.750774 41 1 0 1.169787 9.405333 10.495189 42 1 0 4.648800 8.574512 4.996917 43 1 0 4.917715 6.911728 5.559977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.108948 0.000000 3 F 5.698071 5.461550 0.000000 4 O 2.803805 4.977310 4.265374 0.000000 5 H 2.890177 4.420478 4.608974 0.965588 0.000000 6 N 6.840186 5.916855 5.704930 4.255706 4.804948 7 N 6.516631 5.522931 3.689125 4.029085 4.648375 8 N 5.295170 5.592068 3.769835 2.881695 3.637148 9 N 2.614774 7.684299 4.766515 4.218977 4.367362 10 N 9.348653 14.700096 11.635418 11.740706 11.763909 11 C 7.277321 5.699866 4.947102 4.642811 5.190488 12 C 5.562559 5.827320 5.058856 3.098615 3.780722 13 C 4.252213 5.892213 3.023491 2.362331 3.212517 14 C 3.352728 4.928287 2.866896 1.418586 1.973759 15 C 4.569589 3.634388 2.375328 2.479944 2.531804 16 C 5.071709 2.357881 3.645494 2.809884 2.462415 17 C 6.352894 1.370270 4.091932 4.194854 3.794376 18 C 7.106553 2.384164 3.634638 5.090100 4.824173 19 C 6.787491 3.655616 2.376557 4.938262 4.884453 20 C 5.598336 4.064342 1.400127 3.791530 3.900243 21 C 2.819987 5.838189 2.894978 2.403227 2.759509 22 C 1.786524 6.688467 4.198569 2.871793 3.079983 23 C 1.678503 8.431785 6.620255 4.432932 4.465602 24 C 2.574943 8.583203 6.082210 4.912490 4.990410 25 C 4.003212 9.822483 7.098415 6.376810 6.432965 26 C 4.674100 10.903559 8.447041 7.308226 7.337280 27 C 6.055660 12.090958 9.473283 8.654456 8.676437 28 C 6.773495 12.305014 9.344742 9.161392 9.195742 29 C 6.337022 11.364089 8.149343 8.444560 8.499264 30 C 5.033674 10.097325 6.938425 7.061390 7.129876 31 C 8.196500 13.620829 10.594749 10.587206 10.614723 32 H 8.323719 6.003311 5.524747 5.655056 6.139194 33 H 5.005303 6.223558 5.653792 2.822977 3.507329 34 H 4.780043 2.552038 4.551098 2.475686 1.937060 35 H 8.107224 2.589535 4.547651 6.130966 5.803613 36 H 3.766325 6.126898 2.226733 3.383499 3.714816 37 H 2.408750 9.202271 7.687128 5.205491 5.188905 38 H 4.374194 10.935985 8.820227 7.139627 7.156508 39 H 6.729989 12.945637 10.491564 9.425440 9.433796 40 H 7.175714 11.722164 8.293173 9.083676 9.145050 41 H 5.007537 9.430123 6.015413 6.654167 6.743630 42 H 4.918864 6.300159 2.375417 3.316144 4.087732 43 H 3.865556 6.775435 3.911597 2.528797 3.479911 6 7 8 9 10 6 N 0.000000 7 N 2.260570 0.000000 8 N 2.193061 1.362475 0.000000 9 N 8.030054 6.954634 6.026552 0.000000 10 N 15.561818 14.388976 13.520535 7.616767 0.000000 11 C 1.363585 1.320531 2.095851 8.042703 15.551120 12 C 1.322752 2.213217 1.349886 6.801924 14.298306 13 C 3.608187 2.452620 1.450224 4.646899 12.085908 14 C 4.400464 3.416507 2.507594 3.795690 11.405232 15 C 4.604673 3.363207 3.010214 4.687339 12.133444 16 C 4.651293 3.933984 3.650972 5.615193 12.982788 17 C 5.398424 4.573400 4.649420 6.646822 13.772412 18 C 6.070714 4.789197 5.131491 6.912004 13.787170 19 C 6.032603 4.328923 4.703125 6.214822 13.022581 20 C 5.316196 3.577716 3.659697 5.101747 12.213781 21 C 5.817037 4.638477 3.788573 2.380629 9.950103 22 C 6.762447 5.854134 4.843611 1.348826 8.919368 23 C 8.451292 7.966247 6.785626 2.304818 7.771353 24 C 8.875207 8.028193 6.984542 1.331084 6.857295 25 C 10.296713 9.343284 8.351094 2.443259 5.383620 26 C 11.257522 10.482483 9.408316 3.716379 4.827286 27 C 12.580615 11.713799 10.682364 4.865639 3.503370 28 C 13.020643 11.928500 11.011817 5.077577 2.585933 29 C 12.206733 10.946714 10.129910 4.240407 3.504572 30 C 10.841455 9.623000 8.780311 2.855583 4.826795 31 C 14.423827 13.283202 12.395126 6.477085 1.156092 32 H 2.155761 2.100486 3.136966 8.997882 16.479995 33 H 2.149514 3.240072 2.136840 6.591634 13.977163 34 H 4.487347 4.298083 3.787916 5.818694 13.197327 35 H 6.892277 5.670956 6.128888 7.854464 14.495898 36 H 6.327456 4.801753 4.203652 2.551000 9.750836 37 H 9.161008 8.858676 7.626996 3.337547 7.693603 38 H 11.078596 10.518400 9.360351 4.067465 5.622871 39 H 13.352904 12.598676 11.518974 5.822231 3.488974 40 H 12.725636 11.313191 10.600432 4.881551 3.488988 41 H 10.288027 8.912736 8.177196 2.510952 5.639473 42 H 4.211678 2.525600 2.058937 4.751667 11.960728 43 H 3.969484 3.249576 2.076379 4.498798 11.751909 11 12 13 14 15 11 C 0.000000 12 C 2.100979 0.000000 13 C 3.490134 2.530678 0.000000 14 C 4.369137 3.321108 1.562987 0.000000 15 C 4.276456 3.880479 2.590858 1.564215 0.000000 16 C 4.485752 4.132279 3.638472 2.570741 1.400726 17 C 5.020423 5.152232 4.779681 3.834872 2.393536 18 C 5.399922 5.884457 5.161556 4.372832 2.808639 19 C 5.219704 5.715244 4.499763 3.891546 2.458909 20 C 4.642611 4.762459 3.213818 2.602688 1.397458 21 C 5.723392 4.681603 2.492362 1.488687 2.453340 22 C 6.859720 5.530078 3.544337 2.576363 3.642758 23 C 8.824035 7.155461 5.593510 4.738528 5.871758 24 C 9.040402 7.597705 5.645688 4.805808 5.798867 25 C 10.407969 9.020681 6.968947 6.183050 7.086982 26 C 11.486076 9.954888 8.064504 7.305696 8.291612 27 C 12.759483 11.281147 9.307084 8.573306 9.498330 28 C 13.056469 11.751195 9.591611 8.872837 9.664318 29 C 12.125279 10.978338 8.696766 7.980235 8.658517 30 C 10.781817 9.613408 7.356394 6.604671 7.320935 31 C 14.431966 13.157743 10.965629 10.269868 11.023086 32 H 1.079496 3.142622 4.476933 5.322347 5.025388 33 H 3.157945 1.078051 2.862267 3.445555 4.284668 34 H 4.637446 3.928308 3.887982 2.810252 2.186344 35 H 6.173418 6.831677 6.230479 5.457429 3.893452 36 H 6.010424 5.291429 2.897292 2.200244 2.694462 37 H 9.642922 7.866023 6.504059 5.684792 6.833967 38 H 11.433815 9.766111 8.089314 7.340306 8.420017 39 H 13.604443 12.041858 10.170489 9.450246 10.423035 40 H 12.537259 11.537733 9.166135 8.482279 9.036464 41 H 10.114941 9.111195 6.756668 6.014670 6.598560 42 H 3.766930 3.335297 1.085654 2.193161 2.868546 43 H 4.117239 2.752556 1.090231 2.161496 3.512547 16 17 18 19 20 16 C 0.000000 17 C 1.384993 0.000000 18 C 2.438217 1.391003 0.000000 19 C 2.830341 2.406434 1.395449 0.000000 20 C 2.385158 2.694130 2.352731 1.368566 0.000000 21 C 3.566838 4.690688 5.009484 4.318336 3.037192 22 C 4.517156 5.679429 6.118427 5.536223 4.328605 23 C 6.462650 7.649947 8.267615 7.846798 6.698433 24 C 6.583157 7.660614 8.048242 7.453687 6.350503 25 C 7.900774 8.891068 9.163499 8.505350 7.480576 26 C 9.021069 10.053316 10.420276 9.829150 8.788578 27 C 10.256680 11.227634 11.507542 10.870598 9.886697 28 C 10.504524 11.371601 11.484242 10.753982 9.857494 29 C 9.565852 10.363853 10.361704 9.562690 8.715660 30 C 8.232783 9.084981 9.146970 8.368513 7.454859 31 C 11.869268 12.690239 12.744380 11.992706 11.147966 32 H 5.137228 5.424129 5.660818 5.545713 5.200379 33 H 4.472635 5.631660 6.508583 6.389961 5.351219 34 H 1.081389 2.125530 3.397679 3.909987 3.392428 35 H 3.398897 2.132764 1.087722 2.180105 3.361488 36 H 3.965139 4.868584 4.880105 3.948026 2.738315 37 H 7.321433 8.515736 9.210911 8.860661 7.725417 38 H 9.058242 10.161463 10.663262 10.160071 9.071980 39 H 11.132951 12.131362 12.472070 11.876319 10.877030 40 H 9.985532 10.684359 10.544486 9.681548 8.930313 41 H 7.576333 8.354484 8.301535 7.452075 6.586711 42 H 4.112614 5.067532 5.156689 4.244117 2.994358 43 H 4.491129 5.726405 6.194225 5.542233 4.221211 21 22 23 24 25 21 C 0.000000 22 C 1.374480 0.000000 23 C 3.785987 2.426983 0.000000 24 C 3.525957 2.230947 1.417921 0.000000 25 C 4.814704 3.620544 2.565229 1.473835 0.000000 26 C 6.023243 4.736185 3.020844 2.508705 1.402998 27 C 7.230382 6.000304 4.406898 3.780311 2.424168 28 C 7.439780 6.356441 5.225933 4.271390 2.797687 29 C 6.505676 5.581206 4.983845 3.763849 2.423715 30 C 5.136761 4.197015 3.812298 2.485963 1.404029 31 C 8.822523 7.771736 6.629423 5.701215 4.227528 32 H 6.653579 7.842877 9.865215 10.038316 11.388406 33 H 4.697626 5.298674 6.607133 7.222206 8.660953 34 H 3.897317 4.622898 6.270366 6.621162 7.999059 35 H 6.051871 7.124070 9.225168 8.976749 10.035759 36 H 1.083506 2.079434 4.450994 3.858762 4.929927 37 H 4.831890 3.488927 1.079668 2.246175 2.943657 38 H 6.195497 4.842398 2.710999 2.746838 2.168205 39 H 8.156581 6.880986 5.053411 4.652459 3.404849 40 H 6.994482 6.226681 5.928659 4.630116 3.405261 41 H 4.527925 3.825995 4.096676 2.683046 2.152898 42 H 2.700698 3.871651 6.066531 5.873731 7.072251 43 H 2.747136 3.433529 5.146100 5.320225 6.634781 26 27 28 29 30 26 C 0.000000 27 C 1.387300 0.000000 28 C 2.412409 1.401962 0.000000 29 C 2.793868 2.430842 1.403697 0.000000 30 C 2.420474 2.793988 2.412505 1.385604 0.000000 31 C 3.719201 2.451738 1.429842 2.453586 3.719174 32 H 12.498307 13.756814 14.007071 13.032516 11.701357 33 H 9.478858 10.830587 11.415604 10.753990 9.393149 34 H 9.003375 10.291508 10.677738 9.852723 8.502697 35 H 11.292268 12.337553 12.261743 11.119297 9.954932 36 H 6.250332 7.333102 7.338249 6.256023 4.950701 37 H 2.878615 4.210007 5.261790 5.305272 4.321611 38 H 1.082083 2.126943 3.384112 3.875785 3.410039 39 H 2.145800 1.082204 2.158326 3.411748 3.876185 40 H 3.876287 3.411184 2.159284 1.082428 2.145196 41 H 3.399601 3.875573 3.394165 2.140937 1.081600 42 H 8.253320 9.410755 9.546272 8.550763 7.263286 43 H 7.615549 8.870867 9.256152 8.473994 7.152682 31 32 33 34 35 31 C 0.000000 32 H 15.369945 0.000000 33 H 12.830768 4.170658 0.000000 34 H 12.067500 5.357242 4.054555 0.000000 35 H 13.481745 6.288576 7.482200 4.255028 0.000000 36 H 8.660042 6.849192 5.472476 4.530181 5.872254 37 H 6.591781 10.699004 7.211525 7.020614 10.153469 38 H 4.576763 12.474625 9.187003 8.913328 11.563079 39 H 2.675519 14.620660 11.524274 11.099226 13.305474 40 H 2.676612 13.396062 11.398738 10.371173 11.244324 41 H 4.591792 10.988542 9.003303 7.961046 9.091870 42 H 10.871683 4.612446 3.830441 4.590967 6.189308 43 H 10.630861 5.145878 2.741005 4.562186 7.272086 36 37 38 39 40 36 H 0.000000 37 H 5.527987 0.000000 38 H 6.594327 2.207599 0.000000 39 H 8.326151 4.645543 2.445915 0.000000 40 H 6.589660 6.328863 4.958169 4.305791 0.000000 41 H 4.163134 4.814814 4.306031 4.957773 2.469672 42 H 2.681143 7.039000 8.407426 10.327148 8.906863 43 H 3.295286 5.975675 7.557436 9.673702 9.023982 41 42 43 41 H 0.000000 42 H 6.559328 0.000000 43 H 6.679921 1.776008 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): 0.3068046 0.0580172 0.0547786 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 2788.5646491341 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.42D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.chk" B after Tr= 0.000473 -0.000226 0.000118 Rot= 1.000000 0.000003 -0.000001 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3285 1792. Error on total polarization charges = 0.02555 SCF Done: E(RB3LYP) = -1755.13414963 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0034 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 -0.000005806 -0.000009693 0.000010135 2 9 -0.000000515 0.000001894 0.000002047 3 9 0.000014428 0.000011111 0.000017467 4 8 -0.000003267 -0.000018126 -0.000004118 5 1 -0.000003124 0.000001710 0.000002974 6 7 0.000006113 0.000002620 0.000005105 7 7 0.000011282 -0.000005686 -0.000001446 8 7 -0.000008824 -0.000003007 0.000010085 9 7 0.000001171 -0.000011830 -0.000012085 10 7 -0.000000272 -0.000000583 0.000009402 11 6 -0.000010325 0.000008564 -0.000014803 12 6 -0.000003823 -0.000003162 -0.000011974 13 6 -0.000012400 -0.000004659 0.000003642 14 6 0.000019578 0.000016797 -0.000011760 15 6 0.000000105 -0.000012453 0.000008274 16 6 -0.000001089 0.000015223 -0.000003157 17 6 -0.000003757 -0.000011455 -0.000007389 18 6 0.000002083 0.000026335 0.000008310 19 6 0.000012657 -0.000013120 0.000015401 20 6 -0.000027007 0.000010489 -0.000036470 21 6 -0.000007243 -0.000003648 0.000010946 22 6 0.000001643 0.000023266 0.000000258 23 6 0.000002375 0.000004698 -0.000008410 24 6 0.000000236 -0.000006672 0.000000834 25 6 -0.000001371 -0.000004919 0.000006707 26 6 0.000001500 -0.000006506 -0.000005612 27 6 -0.000000295 -0.000004918 0.000007544 28 6 -0.000000145 -0.000002548 0.000004674 29 6 0.000001649 0.000004324 -0.000001453 30 6 0.000002653 0.000000081 0.000002030 31 6 0.000007898 -0.000009289 -0.000011773 32 1 -0.000001320 0.000001130 0.000000217 33 1 -0.000003320 0.000005120 0.000000812 34 1 -0.000000266 0.000005113 0.000004733 35 1 0.000000524 -0.000000560 0.000002129 36 1 0.000000429 0.000000045 -0.000003608 37 1 -0.000000215 0.000000112 -0.000001971 38 1 -0.000001398 0.000001442 0.000001059 39 1 0.000000938 -0.000001948 -0.000003260 40 1 0.000003645 -0.000004610 0.000000472 41 1 0.000001540 -0.000001769 0.000002465 42 1 0.000003154 -0.000001741 -0.000000366 43 1 0.000000182 0.000002828 0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036470 RMS 0.000008553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023139 RMS 0.000004010 Search for a local minimum. Step number 16 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.97D-08 DEPred=-2.28D-08 R= 8.63D-01 Trust test= 8.63D-01 RLast= 1.57D-03 DXMaxT set to 4.07D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00145 0.00391 0.00543 0.00855 0.01038 Eigenvalues --- 0.01124 0.01447 0.01514 0.01626 0.01725 Eigenvalues --- 0.01758 0.01778 0.01943 0.02045 0.02051 Eigenvalues --- 0.02054 0.02113 0.02117 0.02149 0.02156 Eigenvalues --- 0.02157 0.02171 0.02187 0.02190 0.02192 Eigenvalues --- 0.02286 0.02293 0.02334 0.02411 0.02439 Eigenvalues --- 0.02469 0.02532 0.03602 0.04097 0.04881 Eigenvalues --- 0.05463 0.06116 0.06352 0.06851 0.07429 Eigenvalues --- 0.07664 0.08671 0.09494 0.12111 0.13024 Eigenvalues --- 0.15667 0.15851 0.15985 0.16000 0.16002 Eigenvalues --- 0.16009 0.16011 0.16020 0.16066 0.16198 Eigenvalues --- 0.16328 0.17561 0.18763 0.21107 0.22049 Eigenvalues --- 0.22304 0.23003 0.23331 0.23664 0.23853 Eigenvalues --- 0.23948 0.23992 0.24488 0.24924 0.24993 Eigenvalues --- 0.25081 0.25155 0.25427 0.25781 0.26273 Eigenvalues --- 0.26693 0.27311 0.28219 0.32406 0.32879 Eigenvalues --- 0.34581 0.34815 0.35016 0.35168 0.35301 Eigenvalues --- 0.35404 0.35532 0.35544 0.35666 0.35701 Eigenvalues --- 0.35937 0.36091 0.36171 0.36407 0.37103 Eigenvalues --- 0.38578 0.40978 0.41401 0.41778 0.42028 Eigenvalues --- 0.42223 0.43671 0.44828 0.44880 0.45382 Eigenvalues --- 0.45579 0.46097 0.46444 0.47023 0.48183 Eigenvalues --- 0.48272 0.48757 0.49144 0.51201 0.51682 Eigenvalues --- 0.52843 0.53542 0.54248 0.54763 0.55593 Eigenvalues --- 0.60178 0.65787 1.31168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.69596160D-09. 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: 1.33311 -0.35238 0.01926 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022595 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37604 0.00001 0.00001 0.00003 0.00004 3.37608 R2 3.17191 -0.00001 0.00000 -0.00001 -0.00001 3.17190 R3 2.58944 -0.00000 0.00000 -0.00000 0.00000 2.58944 R4 2.64586 0.00002 0.00000 0.00004 0.00004 2.64590 R5 1.82470 0.00000 -0.00000 0.00000 0.00000 1.82470 R6 2.68074 0.00002 -0.00000 0.00003 0.00002 2.68076 R7 2.57680 0.00000 -0.00000 0.00000 -0.00000 2.57680 R8 2.49964 0.00000 -0.00001 -0.00000 -0.00001 2.49963 R9 2.57471 0.00001 -0.00000 0.00000 0.00000 2.57471 R10 2.49544 -0.00000 0.00000 0.00000 0.00000 2.49544 R11 2.55092 -0.00000 0.00000 0.00000 0.00001 2.55092 R12 2.74053 0.00000 -0.00000 0.00001 0.00000 2.74053 R13 2.54891 -0.00001 -0.00000 -0.00001 -0.00001 2.54890 R14 2.51538 0.00001 -0.00000 0.00000 0.00000 2.51539 R15 2.18470 0.00001 0.00000 0.00000 0.00000 2.18470 R16 2.03995 -0.00000 -0.00000 -0.00000 -0.00000 2.03995 R17 2.03722 -0.00000 -0.00000 -0.00000 -0.00001 2.03722 R18 2.95362 -0.00001 -0.00002 -0.00003 -0.00005 2.95357 R19 2.05159 -0.00000 -0.00000 -0.00000 -0.00000 2.05159 R20 2.06024 0.00000 -0.00000 0.00000 0.00000 2.06024 R21 2.95594 0.00000 0.00002 0.00000 0.00003 2.95596 R22 2.81321 0.00001 0.00001 0.00002 0.00003 2.81324 R23 2.64699 -0.00001 0.00000 -0.00001 -0.00000 2.64698 R24 2.64081 0.00001 -0.00000 0.00001 0.00001 2.64082 R25 2.61726 -0.00000 -0.00001 -0.00000 -0.00001 2.61725 R26 2.04353 -0.00000 -0.00000 -0.00000 -0.00001 2.04352 R27 2.62861 0.00001 0.00001 0.00002 0.00003 2.62864 R28 2.63702 -0.00000 -0.00001 -0.00001 -0.00002 2.63700 R29 2.05550 -0.00000 -0.00000 -0.00000 -0.00001 2.05549 R30 2.58621 -0.00002 -0.00001 -0.00003 -0.00004 2.58618 R31 2.59739 -0.00000 0.00000 -0.00000 -0.00000 2.59739 R32 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R33 2.67948 -0.00001 -0.00001 -0.00001 -0.00002 2.67946 R34 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R35 2.78514 0.00001 0.00001 0.00001 0.00002 2.78516 R36 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R37 2.65323 0.00000 0.00000 0.00000 0.00001 2.65324 R38 2.62162 0.00000 -0.00000 0.00000 0.00000 2.62162 R39 2.04484 -0.00000 -0.00000 -0.00001 -0.00001 2.04483 R40 2.64932 0.00000 0.00000 0.00000 0.00000 2.64933 R41 2.04507 -0.00000 -0.00000 -0.00000 -0.00001 2.04506 R42 2.65260 0.00000 0.00000 0.00000 0.00001 2.65261 R43 2.70201 -0.00001 -0.00000 -0.00001 -0.00001 2.70200 R44 2.61841 -0.00000 -0.00000 -0.00000 -0.00001 2.61841 R45 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R46 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 A1 1.55099 0.00000 0.00000 0.00000 0.00001 1.55099 A2 1.92531 -0.00000 0.00000 -0.00001 -0.00000 1.92530 A3 1.79587 0.00000 -0.00000 0.00000 -0.00000 1.79587 A4 1.79284 0.00001 -0.00000 0.00002 0.00001 1.79285 A5 1.90881 -0.00001 0.00000 -0.00002 -0.00002 1.90879 A6 2.11792 -0.00000 -0.00001 -0.00001 -0.00002 2.11790 A7 2.25642 0.00001 0.00001 0.00003 0.00004 2.25646 A8 1.96707 0.00001 0.00000 0.00002 0.00002 1.96710 A9 2.00255 -0.00001 0.00001 -0.00001 -0.00000 2.00254 A10 2.15457 0.00000 0.00000 0.00001 0.00001 2.15457 A11 2.12605 0.00000 -0.00001 0.00000 -0.00000 2.12604 A12 1.92471 0.00000 0.00000 0.00001 0.00001 1.92472 A13 2.21314 0.00000 -0.00000 0.00002 0.00002 2.21315 A14 2.14533 -0.00001 -0.00000 -0.00003 -0.00003 2.14530 A15 1.96519 -0.00000 -0.00000 0.00001 0.00000 1.96520 A16 1.87974 -0.00000 0.00000 -0.00002 -0.00002 1.87972 A17 1.89910 0.00000 0.00001 0.00002 0.00003 1.89913 A18 1.92855 0.00000 0.00001 0.00001 0.00002 1.92857 A19 1.88107 -0.00000 -0.00001 0.00000 -0.00001 1.88106 A20 1.90968 -0.00000 -0.00000 -0.00002 -0.00002 1.90966 A21 1.82736 -0.00000 -0.00000 -0.00000 -0.00001 1.82736 A22 1.96170 0.00000 0.00001 -0.00001 0.00000 1.96170 A23 1.94577 -0.00000 0.00001 -0.00001 -0.00000 1.94577 A24 1.95281 0.00000 0.00001 0.00002 0.00003 1.95285 A25 1.91099 0.00000 0.00002 0.00003 0.00005 1.91104 A26 1.86622 -0.00000 -0.00004 -0.00003 -0.00008 1.86614 A27 2.09673 0.00000 -0.00000 -0.00000 -0.00001 2.09673 A28 2.14492 0.00001 -0.00000 0.00002 0.00002 2.14494 A29 2.04110 -0.00001 0.00000 -0.00002 -0.00002 2.04108 A30 2.06745 0.00001 0.00000 0.00002 0.00002 2.06747 A31 2.14625 -0.00001 -0.00000 -0.00004 -0.00004 2.14621 A32 2.06858 0.00000 0.00000 0.00002 0.00002 2.06861 A33 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 A34 2.08402 0.00001 -0.00000 0.00001 0.00001 2.08404 A35 2.14468 -0.00001 -0.00000 -0.00001 -0.00001 2.14467 A36 2.08481 -0.00000 -0.00000 -0.00001 -0.00001 2.08480 A37 2.06324 -0.00000 0.00000 -0.00001 -0.00001 2.06323 A38 2.13465 0.00001 0.00000 0.00002 0.00002 2.13468 A39 2.03648 0.00000 0.00001 0.00001 0.00002 2.03650 A40 2.02842 -0.00000 0.00000 -0.00000 0.00000 2.02842 A41 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 A42 2.19012 0.00000 -0.00000 0.00001 0.00000 2.19013 A43 2.23798 0.00000 -0.00000 0.00001 0.00001 2.23799 A44 2.03728 -0.00001 -0.00001 -0.00003 -0.00003 2.03725 A45 2.00790 0.00000 0.00001 0.00002 0.00002 2.00793 A46 1.95940 -0.00001 -0.00000 -0.00002 -0.00003 1.95937 A47 2.19529 0.00000 -0.00000 -0.00000 -0.00000 2.19529 A48 2.12739 0.00001 0.00000 0.00002 0.00003 2.12742 A49 1.95916 0.00000 -0.00000 0.00000 0.00000 1.95916 A50 2.09656 -0.00000 0.00000 0.00000 0.00001 2.09657 A51 2.22745 -0.00000 -0.00000 -0.00001 -0.00001 2.22744 A52 1.98810 -0.00000 0.00000 -0.00001 -0.00000 1.98810 A53 2.11326 0.00000 0.00000 0.00001 0.00002 2.11328 A54 2.18178 -0.00000 -0.00001 -0.00001 -0.00001 2.18177 A55 2.11836 0.00000 0.00001 0.00001 0.00001 2.11837 A56 2.08527 -0.00000 -0.00000 -0.00001 -0.00001 2.08526 A57 2.07955 0.00000 -0.00000 0.00000 -0.00000 2.07955 A58 2.10547 -0.00000 0.00000 -0.00000 0.00000 2.10547 A59 2.11108 0.00000 0.00000 0.00001 0.00001 2.11109 A60 2.06662 -0.00000 -0.00000 -0.00001 -0.00001 2.06661 A61 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A62 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A63 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A64 2.09592 0.00000 -0.00000 0.00000 0.00000 2.09592 A65 2.09338 -0.00000 -0.00000 -0.00001 -0.00001 2.09338 A66 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A67 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A68 2.09481 0.00000 0.00000 0.00001 0.00001 2.09482 A69 2.09844 -0.00000 -0.00000 -0.00000 -0.00000 2.09844 A70 2.10564 0.00000 0.00000 0.00000 0.00001 2.10565 A71 2.08500 0.00000 -0.00000 -0.00000 -0.00000 2.08500 A72 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A73 3.14231 0.00000 0.00000 -0.00000 0.00000 3.14231 A74 3.14154 -0.00000 -0.00001 -0.00002 -0.00004 3.14151 D1 -0.00804 -0.00000 0.00003 -0.00004 -0.00001 -0.00805 D2 3.08362 -0.00000 -0.00000 -0.00005 -0.00005 3.08357 D3 0.00281 0.00000 -0.00003 0.00003 0.00000 0.00281 D4 3.13858 0.00000 0.00001 0.00003 0.00004 3.13863 D5 -2.81173 -0.00000 -0.00011 -0.00024 -0.00036 -2.81209 D6 -0.68826 0.00000 -0.00010 -0.00022 -0.00032 -0.68857 D7 1.40685 -0.00000 -0.00014 -0.00027 -0.00041 1.40644 D8 0.00198 0.00001 -0.00009 0.00021 0.00012 0.00210 D9 3.13601 0.00000 0.00002 0.00000 0.00002 3.13604 D10 -0.00222 -0.00000 0.00003 -0.00013 -0.00010 -0.00232 D11 -3.14065 -0.00000 0.00003 -0.00006 -0.00002 -3.14067 D12 -0.00055 0.00000 -0.00009 0.00011 0.00002 -0.00054 D13 -3.13424 0.00000 -0.00008 0.00005 -0.00003 -3.13427 D14 -0.00090 -0.00001 0.00011 -0.00020 -0.00009 -0.00099 D15 -3.13508 0.00000 0.00000 0.00001 0.00001 -3.13507 D16 0.00184 0.00000 0.00004 0.00002 0.00006 0.00190 D17 3.14042 -0.00000 0.00003 -0.00005 -0.00002 3.14040 D18 3.13471 0.00000 0.00003 0.00008 0.00011 3.13482 D19 -0.00990 -0.00000 0.00002 0.00001 0.00003 -0.00986 D20 1.75677 0.00000 0.00002 0.00014 0.00017 1.75693 D21 -0.37378 0.00000 0.00001 0.00015 0.00016 -0.37362 D22 -2.44223 0.00000 0.00001 0.00017 0.00018 -2.44205 D23 -1.37519 0.00000 0.00004 0.00008 0.00011 -1.37508 D24 2.77744 -0.00000 0.00003 0.00008 0.00011 2.77755 D25 0.70900 0.00000 0.00002 0.00010 0.00013 0.70912 D26 0.01134 0.00000 -0.00002 0.00004 0.00001 0.01135 D27 -3.08255 0.00000 0.00001 0.00004 0.00005 -3.08250 D28 -0.00934 -0.00000 0.00000 -0.00001 -0.00001 -0.00935 D29 3.14156 -0.00000 0.00002 -0.00000 0.00001 3.14158 D30 1.14348 0.00000 -0.00005 0.00019 0.00014 1.14362 D31 -0.98582 0.00000 -0.00006 0.00019 0.00012 -0.98570 D32 -3.05162 0.00000 -0.00003 0.00019 0.00016 -3.05146 D33 -3.03699 0.00000 -0.00005 0.00017 0.00013 -3.03686 D34 1.11690 -0.00000 -0.00006 0.00017 0.00011 1.11701 D35 -0.94890 0.00000 -0.00003 0.00017 0.00015 -0.94875 D36 -0.95115 -0.00000 -0.00005 0.00015 0.00011 -0.95105 D37 -3.08045 -0.00000 -0.00006 0.00015 0.00009 -3.08037 D38 1.13693 -0.00000 -0.00003 0.00016 0.00013 1.13706 D39 -0.02442 -0.00000 0.00004 0.00001 0.00005 -0.02437 D40 -3.13320 -0.00000 0.00006 0.00002 0.00008 -3.13311 D41 2.02589 0.00000 0.00005 0.00002 0.00007 2.02596 D42 -1.08288 -0.00000 0.00007 0.00003 0.00010 -1.08278 D43 -2.16505 0.00000 0.00005 0.00005 0.00011 -2.16494 D44 1.00936 0.00000 0.00008 0.00006 0.00013 1.00950 D45 0.10934 0.00000 -0.00003 0.00008 0.00005 0.10939 D46 -3.03854 0.00000 -0.00000 0.00010 0.00010 -3.03844 D47 -1.90440 0.00000 -0.00005 0.00007 0.00003 -1.90437 D48 1.23091 0.00000 -0.00002 0.00009 0.00007 1.23098 D49 2.25987 -0.00000 -0.00005 0.00005 0.00000 2.25987 D50 -0.88801 -0.00000 -0.00001 0.00006 0.00005 -0.88796 D51 -3.12514 -0.00000 0.00003 0.00000 0.00003 -3.12510 D52 -0.02987 0.00000 0.00001 0.00004 0.00005 -0.02982 D53 -0.01446 -0.00000 0.00000 0.00000 0.00001 -0.01445 D54 3.08081 0.00000 -0.00001 0.00003 0.00003 3.08083 D55 0.05085 -0.00000 -0.00002 -0.00008 -0.00009 0.05075 D56 -3.12752 0.00000 -0.00005 0.00001 -0.00004 -3.12757 D57 -3.05890 -0.00000 0.00001 -0.00007 -0.00007 -3.05897 D58 0.04591 0.00000 -0.00003 0.00001 -0.00001 0.04590 D59 3.13674 0.00000 0.00002 0.00003 0.00005 3.13679 D60 -0.03587 -0.00000 0.00001 -0.00002 -0.00001 -0.03588 D61 0.03938 -0.00000 0.00003 0.00000 0.00003 0.03941 D62 -3.13324 -0.00000 0.00002 -0.00005 -0.00003 -3.13326 D63 -3.11496 -0.00000 -0.00001 -0.00003 -0.00004 -3.11500 D64 0.05926 -0.00000 -0.00002 -0.00003 -0.00005 0.05921 D65 0.05816 0.00000 -0.00000 0.00003 0.00002 0.05818 D66 -3.05079 0.00000 -0.00001 0.00002 0.00001 -3.05078 D67 -0.02724 -0.00000 -0.00001 -0.00001 -0.00003 -0.02727 D68 3.08032 -0.00000 -0.00001 -0.00001 -0.00002 3.08031 D69 3.07954 0.00000 -0.00000 0.00008 0.00008 3.07962 D70 -0.02459 -0.00000 0.00003 -0.00000 0.00003 -0.02457 D71 0.05665 0.00000 0.00009 0.00004 0.00012 0.05677 D72 -3.13936 0.00000 0.00005 0.00003 0.00008 -3.13929 D73 -3.07875 -0.00000 0.00006 0.00002 0.00008 -3.07867 D74 0.00842 -0.00000 0.00002 0.00001 0.00003 0.00846 D75 0.00301 -0.00000 0.00002 -0.00002 0.00000 0.00301 D76 3.13486 -0.00000 0.00001 -0.00003 -0.00002 3.13484 D77 -3.13223 -0.00000 -0.00002 -0.00002 -0.00004 -3.13227 D78 -0.00038 -0.00000 -0.00004 -0.00002 -0.00006 -0.00044 D79 -3.03875 -0.00000 -0.00013 -0.00004 -0.00017 -3.03892 D80 0.10126 -0.00000 -0.00012 -0.00004 -0.00016 0.10110 D81 0.11323 -0.00000 -0.00011 -0.00003 -0.00015 0.11309 D82 -3.02994 -0.00000 -0.00011 -0.00003 -0.00014 -3.03008 D83 3.14130 -0.00000 0.00001 0.00000 0.00001 3.14132 D84 0.00694 -0.00000 0.00001 0.00000 0.00001 0.00694 D85 0.00128 0.00000 0.00001 0.00000 0.00001 0.00129 D86 -3.13308 -0.00000 -0.00000 0.00000 0.00000 -3.13308 D87 3.14061 0.00000 -0.00001 -0.00000 -0.00001 3.14059 D88 0.00173 0.00000 -0.00001 -0.00000 -0.00001 0.00172 D89 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D90 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14141 D91 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D92 -3.13934 -0.00000 -0.00001 -0.00000 -0.00001 -3.13935 D93 3.13506 0.00000 0.00000 0.00000 0.00000 3.13506 D94 -0.00479 0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D95 -0.00111 0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D96 3.14060 0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00273 0.00000 -0.00000 0.00000 0.00000 -0.00273 D99 -0.00012 0.00000 0.00000 0.00000 0.00001 -0.00012 D100 3.14122 0.00000 0.00001 0.00000 0.00001 3.14123 D101 3.14136 -0.00000 0.00001 -0.00000 0.00000 3.14136 D102 -0.00049 0.00000 0.00001 -0.00000 0.00001 -0.00048 D103 0.00195 0.00000 -0.00000 -0.00000 -0.00000 0.00195 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D106 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001067 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-8.374116D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6785 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3703 -DE/DX = 0.0 ! ! R4 R(3,20) 1.4001 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9656 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4186 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3636 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3228 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3625 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3499 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4502 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3488 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3311 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1561 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.563 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0857 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0902 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5642 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4887 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3975 -DE/DX = 0.0 ! ! R25 R(16,17) 1.385 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.391 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3954 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0877 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3686 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3745 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4179 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0797 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4738 -DE/DX = 0.0 ! ! R36 R(25,26) 1.403 -DE/DX = 0.0 ! ! R37 R(25,30) 1.404 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3873 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0821 -DE/DX = 0.0 ! ! R40 R(27,28) 1.402 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0822 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4037 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0824 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.865 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.312 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8956 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7222 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3667 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.3479 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2835 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7051 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7376 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4475 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8135 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2777 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8034 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9186 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5972 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7011 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8103 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4977 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7773 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4168 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7001 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.3972 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.4847 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.888 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.4915 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9263 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.134 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.8946 -DE/DX = 0.0 ! ! A29 A(16,15,20) 116.9463 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4564 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9708 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5212 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.6896 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4058 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.881 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.4508 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2149 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.3066 -DE/DX = 0.0 ! ! A39 A(18,19,20) 116.6816 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.22 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.2632 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.4847 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2271 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7277 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0443 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2651 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7811 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8906 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.2514 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1241 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.6235 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.9099 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.0808 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0069 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.373 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4773 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1496 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6345 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.9557 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4086 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7397 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1621 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0981 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0874 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9421 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9705 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7444 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0237 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2319 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6443 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4616 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8939 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0411 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9972 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4609 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6786 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.161 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8276 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.1005 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.4342 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.6067 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1132 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6803 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1271 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9459 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0316 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.5788 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0517 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6266 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1055 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9326 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.6059 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.567 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6553 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.416 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.9294 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.7928 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.1359 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.6225 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6496 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6173 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5352 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9984 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5168 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4833 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.8449 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.0065 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9935 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.3681 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.497 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.497 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.1414 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.3994 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5189 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0751 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0443 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.0482 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8323 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.2648 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.0953 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.1142 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.5257 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.4811 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.879 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.0571 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7113 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8285 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.5173 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9134 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1939 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.2621 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.6305 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7221 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0554 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.2564 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5212 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4743 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.3956 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.3324 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.7977 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.5609 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.4896 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.4445 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4091 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.2458 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.8723 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.3992 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4826 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1722 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6143 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4637 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0216 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.1077 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.8019 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.4878 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.6026 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9834 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3975 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0736 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5124 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9434 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.099 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.145 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9893 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0295 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8708 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6258 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2745 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0635 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9431 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8368 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1565 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) -0.0069 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9788 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9864 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0278 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1119 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9556 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8738 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109159 5.351575 7.709503 2 9 0 -0.404443 7.460541 1.403061 3 9 0 2.908978 10.178356 4.788803 4 8 0 2.652078 5.926986 5.019621 5 1 0 1.719453 5.726275 4.870339 6 7 0 5.327985 6.027709 1.711992 7 7 0 4.962960 8.100814 2.536110 8 7 0 4.769314 7.161700 3.504049 9 7 0 1.849181 7.738807 8.744192 10 7 0 0.000703 9.112767 16.004391 11 6 0 5.294133 7.371993 1.485898 12 6 0 4.991570 5.934376 2.987839 13 6 0 4.374632 7.534542 4.848804 14 6 0 2.846427 7.329613 5.104779 15 6 0 1.971838 8.116184 4.073679 16 6 0 1.141976 7.423810 3.182624 17 6 0 0.397553 8.154019 2.271123 18 6 0 0.406777 9.544382 2.229963 19 6 0 1.246940 10.250740 3.091625 20 6 0 1.998996 9.508884 3.961702 21 6 0 2.495161 7.847718 6.455471 22 6 0 2.147723 7.132743 7.576762 23 6 0 1.706769 5.514468 9.330897 24 6 0 1.609041 6.872711 9.726024 25 6 0 1.264240 7.336096 11.081965 26 6 0 1.129646 6.435607 12.149395 27 6 0 0.804911 6.888657 13.419786 28 6 0 0.608487 8.259167 13.640281 29 6 0 0.741411 9.168742 12.579447 30 6 0 1.067458 8.706681 11.314500 31 6 0 0.272461 8.730721 14.947633 32 1 0 5.524328 7.820800 0.531491 33 1 0 4.900349 5.029816 3.567186 34 1 0 1.087942 6.344374 3.146579 35 1 0 -0.271290 10.042973 1.540927 36 1 0 2.517559 8.923114 6.585885 37 1 0 1.549545 4.637630 9.940913 38 1 0 1.282487 5.374175 12.004812 39 1 0 0.705066 6.187533 14.238090 40 1 0 0.589190 10.226629 12.750774 41 1 0 1.169787 9.405333 10.495189 42 1 0 4.648800 8.574512 4.996917 43 1 0 4.917715 6.911728 5.559977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.108948 0.000000 3 F 5.698071 5.461550 0.000000 4 O 2.803805 4.977310 4.265374 0.000000 5 H 2.890177 4.420478 4.608974 0.965588 0.000000 6 N 6.840186 5.916855 5.704930 4.255706 4.804948 7 N 6.516631 5.522931 3.689125 4.029085 4.648375 8 N 5.295170 5.592068 3.769835 2.881695 3.637148 9 N 2.614774 7.684299 4.766515 4.218977 4.367362 10 N 9.348653 14.700096 11.635418 11.740706 11.763909 11 C 7.277321 5.699866 4.947102 4.642811 5.190488 12 C 5.562559 5.827320 5.058856 3.098615 3.780722 13 C 4.252213 5.892213 3.023491 2.362331 3.212517 14 C 3.352728 4.928287 2.866896 1.418586 1.973759 15 C 4.569589 3.634388 2.375328 2.479944 2.531804 16 C 5.071709 2.357881 3.645494 2.809884 2.462415 17 C 6.352894 1.370270 4.091932 4.194854 3.794376 18 C 7.106553 2.384164 3.634638 5.090100 4.824173 19 C 6.787491 3.655616 2.376557 4.938262 4.884453 20 C 5.598336 4.064342 1.400127 3.791530 3.900243 21 C 2.819987 5.838189 2.894978 2.403227 2.759509 22 C 1.786524 6.688467 4.198569 2.871793 3.079983 23 C 1.678503 8.431785 6.620255 4.432932 4.465602 24 C 2.574943 8.583203 6.082210 4.912490 4.990410 25 C 4.003212 9.822483 7.098415 6.376810 6.432965 26 C 4.674100 10.903559 8.447041 7.308226 7.337280 27 C 6.055660 12.090958 9.473283 8.654456 8.676437 28 C 6.773495 12.305014 9.344742 9.161392 9.195742 29 C 6.337022 11.364089 8.149343 8.444560 8.499264 30 C 5.033674 10.097325 6.938425 7.061390 7.129876 31 C 8.196500 13.620829 10.594749 10.587206 10.614723 32 H 8.323719 6.003311 5.524747 5.655056 6.139194 33 H 5.005303 6.223558 5.653792 2.822977 3.507329 34 H 4.780043 2.552038 4.551098 2.475686 1.937060 35 H 8.107224 2.589535 4.547651 6.130966 5.803613 36 H 3.766325 6.126898 2.226733 3.383499 3.714816 37 H 2.408750 9.202271 7.687128 5.205491 5.188905 38 H 4.374194 10.935985 8.820227 7.139627 7.156508 39 H 6.729989 12.945637 10.491564 9.425440 9.433796 40 H 7.175714 11.722164 8.293173 9.083676 9.145050 41 H 5.007537 9.430123 6.015413 6.654167 6.743630 42 H 4.918864 6.300159 2.375417 3.316144 4.087732 43 H 3.865556 6.775435 3.911597 2.528797 3.479911 6 7 8 9 10 6 N 0.000000 7 N 2.260570 0.000000 8 N 2.193061 1.362475 0.000000 9 N 8.030054 6.954634 6.026552 0.000000 10 N 15.561818 14.388976 13.520535 7.616767 0.000000 11 C 1.363585 1.320531 2.095851 8.042703 15.551120 12 C 1.322752 2.213217 1.349886 6.801924 14.298306 13 C 3.608187 2.452620 1.450224 4.646899 12.085908 14 C 4.400464 3.416507 2.507594 3.795690 11.405232 15 C 4.604673 3.363207 3.010214 4.687339 12.133444 16 C 4.651293 3.933984 3.650972 5.615193 12.982788 17 C 5.398424 4.573400 4.649420 6.646822 13.772412 18 C 6.070714 4.789197 5.131491 6.912004 13.787170 19 C 6.032603 4.328923 4.703125 6.214822 13.022581 20 C 5.316196 3.577716 3.659697 5.101747 12.213781 21 C 5.817037 4.638477 3.788573 2.380629 9.950103 22 C 6.762447 5.854134 4.843611 1.348826 8.919368 23 C 8.451292 7.966247 6.785626 2.304818 7.771353 24 C 8.875207 8.028193 6.984542 1.331084 6.857295 25 C 10.296713 9.343284 8.351094 2.443259 5.383620 26 C 11.257522 10.482483 9.408316 3.716379 4.827286 27 C 12.580615 11.713799 10.682364 4.865639 3.503370 28 C 13.020643 11.928500 11.011817 5.077577 2.585933 29 C 12.206733 10.946714 10.129910 4.240407 3.504572 30 C 10.841455 9.623000 8.780311 2.855583 4.826795 31 C 14.423827 13.283202 12.395126 6.477085 1.156092 32 H 2.155761 2.100486 3.136966 8.997882 16.479995 33 H 2.149514 3.240072 2.136840 6.591634 13.977163 34 H 4.487347 4.298083 3.787916 5.818694 13.197327 35 H 6.892277 5.670956 6.128888 7.854464 14.495898 36 H 6.327456 4.801753 4.203652 2.551000 9.750836 37 H 9.161008 8.858676 7.626996 3.337547 7.693603 38 H 11.078596 10.518400 9.360351 4.067465 5.622871 39 H 13.352904 12.598676 11.518974 5.822231 3.488974 40 H 12.725636 11.313191 10.600432 4.881551 3.488988 41 H 10.288027 8.912736 8.177196 2.510952 5.639473 42 H 4.211678 2.525600 2.058937 4.751667 11.960728 43 H 3.969484 3.249576 2.076379 4.498798 11.751909 11 12 13 14 15 11 C 0.000000 12 C 2.100979 0.000000 13 C 3.490134 2.530678 0.000000 14 C 4.369137 3.321108 1.562987 0.000000 15 C 4.276456 3.880479 2.590858 1.564215 0.000000 16 C 4.485752 4.132279 3.638472 2.570741 1.400726 17 C 5.020423 5.152232 4.779681 3.834872 2.393536 18 C 5.399922 5.884457 5.161556 4.372832 2.808639 19 C 5.219704 5.715244 4.499763 3.891546 2.458909 20 C 4.642611 4.762459 3.213818 2.602688 1.397458 21 C 5.723392 4.681603 2.492362 1.488687 2.453340 22 C 6.859720 5.530078 3.544337 2.576363 3.642758 23 C 8.824035 7.155461 5.593510 4.738528 5.871758 24 C 9.040402 7.597705 5.645688 4.805808 5.798867 25 C 10.407969 9.020681 6.968947 6.183050 7.086982 26 C 11.486076 9.954888 8.064504 7.305696 8.291612 27 C 12.759483 11.281147 9.307084 8.573306 9.498330 28 C 13.056469 11.751195 9.591611 8.872837 9.664318 29 C 12.125279 10.978338 8.696766 7.980235 8.658517 30 C 10.781817 9.613408 7.356394 6.604671 7.320935 31 C 14.431966 13.157743 10.965629 10.269868 11.023086 32 H 1.079496 3.142622 4.476933 5.322347 5.025388 33 H 3.157945 1.078051 2.862267 3.445555 4.284668 34 H 4.637446 3.928308 3.887982 2.810252 2.186344 35 H 6.173418 6.831677 6.230479 5.457429 3.893452 36 H 6.010424 5.291429 2.897292 2.200244 2.694462 37 H 9.642922 7.866023 6.504059 5.684792 6.833967 38 H 11.433815 9.766111 8.089314 7.340306 8.420017 39 H 13.604443 12.041858 10.170489 9.450246 10.423035 40 H 12.537259 11.537733 9.166135 8.482279 9.036464 41 H 10.114941 9.111195 6.756668 6.014670 6.598560 42 H 3.766930 3.335297 1.085654 2.193161 2.868546 43 H 4.117239 2.752556 1.090231 2.161496 3.512547 16 17 18 19 20 16 C 0.000000 17 C 1.384993 0.000000 18 C 2.438217 1.391003 0.000000 19 C 2.830341 2.406434 1.395449 0.000000 20 C 2.385158 2.694130 2.352731 1.368566 0.000000 21 C 3.566838 4.690688 5.009484 4.318336 3.037192 22 C 4.517156 5.679429 6.118427 5.536223 4.328605 23 C 6.462650 7.649947 8.267615 7.846798 6.698433 24 C 6.583157 7.660614 8.048242 7.453687 6.350503 25 C 7.900774 8.891068 9.163499 8.505350 7.480576 26 C 9.021069 10.053316 10.420276 9.829150 8.788578 27 C 10.256680 11.227634 11.507542 10.870598 9.886697 28 C 10.504524 11.371601 11.484242 10.753982 9.857494 29 C 9.565852 10.363853 10.361704 9.562690 8.715660 30 C 8.232783 9.084981 9.146970 8.368513 7.454859 31 C 11.869268 12.690239 12.744380 11.992706 11.147966 32 H 5.137228 5.424129 5.660818 5.545713 5.200379 33 H 4.472635 5.631660 6.508583 6.389961 5.351219 34 H 1.081389 2.125530 3.397679 3.909987 3.392428 35 H 3.398897 2.132764 1.087722 2.180105 3.361488 36 H 3.965139 4.868584 4.880105 3.948026 2.738315 37 H 7.321433 8.515736 9.210911 8.860661 7.725417 38 H 9.058242 10.161463 10.663262 10.160071 9.071980 39 H 11.132951 12.131362 12.472070 11.876319 10.877030 40 H 9.985532 10.684359 10.544486 9.681548 8.930313 41 H 7.576333 8.354484 8.301535 7.452075 6.586711 42 H 4.112614 5.067532 5.156689 4.244117 2.994358 43 H 4.491129 5.726405 6.194225 5.542233 4.221211 21 22 23 24 25 21 C 0.000000 22 C 1.374480 0.000000 23 C 3.785987 2.426983 0.000000 24 C 3.525957 2.230947 1.417921 0.000000 25 C 4.814704 3.620544 2.565229 1.473835 0.000000 26 C 6.023243 4.736185 3.020844 2.508705 1.402998 27 C 7.230382 6.000304 4.406898 3.780311 2.424168 28 C 7.439780 6.356441 5.225933 4.271390 2.797687 29 C 6.505676 5.581206 4.983845 3.763849 2.423715 30 C 5.136761 4.197015 3.812298 2.485963 1.404029 31 C 8.822523 7.771736 6.629423 5.701215 4.227528 32 H 6.653579 7.842877 9.865215 10.038316 11.388406 33 H 4.697626 5.298674 6.607133 7.222206 8.660953 34 H 3.897317 4.622898 6.270366 6.621162 7.999059 35 H 6.051871 7.124070 9.225168 8.976749 10.035759 36 H 1.083506 2.079434 4.450994 3.858762 4.929927 37 H 4.831890 3.488927 1.079668 2.246175 2.943657 38 H 6.195497 4.842398 2.710999 2.746838 2.168205 39 H 8.156581 6.880986 5.053411 4.652459 3.404849 40 H 6.994482 6.226681 5.928659 4.630116 3.405261 41 H 4.527925 3.825995 4.096676 2.683046 2.152898 42 H 2.700698 3.871651 6.066531 5.873731 7.072251 43 H 2.747136 3.433529 5.146100 5.320225 6.634781 26 27 28 29 30 26 C 0.000000 27 C 1.387300 0.000000 28 C 2.412409 1.401962 0.000000 29 C 2.793868 2.430842 1.403697 0.000000 30 C 2.420474 2.793988 2.412505 1.385604 0.000000 31 C 3.719201 2.451738 1.429842 2.453586 3.719174 32 H 12.498307 13.756814 14.007071 13.032516 11.701357 33 H 9.478858 10.830587 11.415604 10.753990 9.393149 34 H 9.003375 10.291508 10.677738 9.852723 8.502697 35 H 11.292268 12.337553 12.261743 11.119297 9.954932 36 H 6.250332 7.333102 7.338249 6.256023 4.950701 37 H 2.878615 4.210007 5.261790 5.305272 4.321611 38 H 1.082083 2.126943 3.384112 3.875785 3.410039 39 H 2.145800 1.082204 2.158326 3.411748 3.876185 40 H 3.876287 3.411184 2.159284 1.082428 2.145196 41 H 3.399601 3.875573 3.394165 2.140937 1.081600 42 H 8.253320 9.410755 9.546272 8.550763 7.263286 43 H 7.615549 8.870867 9.256152 8.473994 7.152682 31 32 33 34 35 31 C 0.000000 32 H 15.369945 0.000000 33 H 12.830768 4.170658 0.000000 34 H 12.067500 5.357242 4.054555 0.000000 35 H 13.481745 6.288576 7.482200 4.255028 0.000000 36 H 8.660042 6.849192 5.472476 4.530181 5.872254 37 H 6.591781 10.699004 7.211525 7.020614 10.153469 38 H 4.576763 12.474625 9.187003 8.913328 11.563079 39 H 2.675519 14.620660 11.524274 11.099226 13.305474 40 H 2.676612 13.396062 11.398738 10.371173 11.244324 41 H 4.591792 10.988542 9.003303 7.961046 9.091870 42 H 10.871683 4.612446 3.830441 4.590967 6.189308 43 H 10.630861 5.145878 2.741005 4.562186 7.272086 36 37 38 39 40 36 H 0.000000 37 H 5.527987 0.000000 38 H 6.594327 2.207599 0.000000 39 H 8.326151 4.645543 2.445915 0.000000 40 H 6.589660 6.328863 4.958169 4.305791 0.000000 41 H 4.163134 4.814814 4.306031 4.957773 2.469672 42 H 2.681143 7.039000 8.407426 10.327148 8.906863 43 H 3.295286 5.975675 7.557436 9.673702 9.023982 41 42 43 41 H 0.000000 42 H 6.559328 0.000000 43 H 6.679921 1.776008 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): 0.3068046 0.0580172 0.0547786 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94256 -24.69354 -24.68187 -19.17063 -14.41790 Alpha occ. eigenvalues -- -14.36778 -14.35406 -14.33530 -14.32243 -10.29898 Alpha occ. eigenvalues -- -10.28703 -10.27132 -10.27059 -10.26291 -10.25889 Alpha occ. eigenvalues -- -10.25277 -10.25219 -10.24682 -10.24055 -10.23527 Alpha occ. eigenvalues -- -10.23227 -10.22915 -10.21865 -10.21519 -10.21449 Alpha occ. eigenvalues -- -10.21222 -10.20784 -10.19498 -10.18312 -10.15121 Alpha occ. eigenvalues -- -8.02749 -5.98965 -5.98592 -5.98483 -1.22800 Alpha occ. eigenvalues -- -1.21165 -1.09887 -1.08223 -1.02169 -0.93718 Alpha occ. eigenvalues -- -0.92524 -0.90233 -0.88001 -0.86424 -0.86086 Alpha occ. eigenvalues -- -0.85368 -0.82161 -0.78928 -0.78712 -0.75881 Alpha occ. eigenvalues -- -0.74816 -0.73560 -0.68744 -0.67832 -0.64880 Alpha occ. eigenvalues -- -0.64653 -0.63097 -0.62102 -0.61871 -0.60882 Alpha occ. eigenvalues -- -0.59770 -0.58253 -0.56664 -0.56149 -0.54524 Alpha occ. eigenvalues -- -0.53534 -0.52897 -0.51912 -0.50984 -0.50577 Alpha occ. eigenvalues -- -0.49573 -0.48505 -0.47635 -0.47415 -0.47078 Alpha occ. eigenvalues -- -0.46989 -0.45808 -0.45603 -0.45045 -0.44668 Alpha occ. eigenvalues -- -0.44177 -0.43820 -0.43315 -0.42606 -0.42515 Alpha occ. eigenvalues -- -0.42107 -0.40622 -0.39815 -0.39254 -0.39015 Alpha occ. eigenvalues -- -0.38780 -0.38091 -0.37226 -0.36105 -0.35932 Alpha occ. eigenvalues -- -0.35065 -0.34308 -0.33902 -0.33188 -0.32881 Alpha occ. eigenvalues -- -0.30973 -0.30149 -0.29223 -0.28671 -0.27472 Alpha occ. eigenvalues -- -0.26503 -0.24720 -0.20374 Alpha virt. eigenvalues -- -0.17263 -0.09371 -0.04736 -0.03659 -0.02295 Alpha virt. eigenvalues -- -0.02082 -0.01794 -0.01209 -0.00597 -0.00431 Alpha virt. eigenvalues -- 0.00316 0.00521 0.00731 0.00885 0.01159 Alpha virt. eigenvalues -- 0.01336 0.01988 0.02181 0.02612 0.02900 Alpha virt. eigenvalues -- 0.03129 0.03451 0.03863 0.04031 0.04563 Alpha virt. eigenvalues -- 0.04717 0.04999 0.05263 0.05798 0.05940 Alpha virt. eigenvalues -- 0.06232 0.06401 0.06702 0.07071 0.07362 Alpha virt. eigenvalues -- 0.07595 0.07815 0.08144 0.08408 0.08532 Alpha virt. eigenvalues -- 0.08833 0.09378 0.09824 0.09856 0.10088 Alpha virt. eigenvalues -- 0.10461 0.10565 0.10647 0.10854 0.11344 Alpha virt. eigenvalues -- 0.11484 0.11678 0.12135 0.12250 0.12435 Alpha virt. eigenvalues -- 0.12582 0.12727 0.12909 0.13015 0.13086 Alpha virt. eigenvalues -- 0.13271 0.13525 0.13616 0.13838 0.13998 Alpha virt. eigenvalues -- 0.14152 0.14378 0.14542 0.14816 0.14886 Alpha virt. eigenvalues -- 0.15395 0.15633 0.15787 0.16039 0.16101 Alpha virt. eigenvalues -- 0.16516 0.16729 0.16924 0.17386 0.17528 Alpha virt. eigenvalues -- 0.17910 0.18236 0.18438 0.18522 0.18738 Alpha virt. eigenvalues -- 0.18814 0.19008 0.19298 0.19598 0.19800 Alpha virt. eigenvalues -- 0.19979 0.20311 0.20544 0.20672 0.21007 Alpha virt. eigenvalues -- 0.21167 0.21633 0.21849 0.22226 0.22453 Alpha virt. eigenvalues -- 0.22680 0.22709 0.22927 0.23303 0.23373 Alpha virt. eigenvalues -- 0.23747 0.23901 0.24019 0.24217 0.24427 Alpha virt. eigenvalues -- 0.24854 0.25011 0.25226 0.25703 0.25742 Alpha virt. eigenvalues -- 0.25876 0.26123 0.26378 0.26562 0.26866 Alpha virt. eigenvalues -- 0.27094 0.27307 0.27525 0.27958 0.28244 Alpha virt. eigenvalues -- 0.28462 0.28677 0.28870 0.29120 0.29356 Alpha virt. eigenvalues -- 0.29958 0.30022 0.30296 0.30439 0.30725 Alpha virt. eigenvalues -- 0.30991 0.31127 0.31333 0.31684 0.32115 Alpha virt. eigenvalues -- 0.32414 0.32747 0.33261 0.33384 0.33852 Alpha virt. eigenvalues -- 0.34175 0.34563 0.34712 0.34974 0.35226 Alpha virt. eigenvalues -- 0.35747 0.36076 0.36126 0.36674 0.36889 Alpha virt. eigenvalues -- 0.37145 0.37327 0.37921 0.38446 0.38880 Alpha virt. eigenvalues -- 0.38997 0.39783 0.40187 0.40489 0.40871 Alpha virt. eigenvalues -- 0.41497 0.41830 0.42149 0.42764 0.43182 Alpha virt. eigenvalues -- 0.43478 0.43782 0.44166 0.44443 0.45315 Alpha virt. eigenvalues -- 0.45570 0.45866 0.46788 0.47204 0.47819 Alpha virt. eigenvalues -- 0.48625 0.49008 0.49907 0.50494 0.51041 Alpha virt. eigenvalues -- 0.52197 0.52478 0.53013 0.53508 0.54272 Alpha virt. eigenvalues -- 0.54445 0.55269 0.56060 0.56521 0.57114 Alpha virt. eigenvalues -- 0.57176 0.57394 0.58721 0.59112 0.59551 Alpha virt. eigenvalues -- 0.59785 0.60191 0.60357 0.60695 0.61401 Alpha virt. eigenvalues -- 0.61621 0.62159 0.62396 0.62818 0.62895 Alpha virt. eigenvalues -- 0.63250 0.63686 0.64171 0.64418 0.64572 Alpha virt. eigenvalues -- 0.65166 0.65920 0.66386 0.66700 0.67402 Alpha virt. eigenvalues -- 0.67643 0.68033 0.68565 0.68806 0.69335 Alpha virt. eigenvalues -- 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Alpha virt. eigenvalues -- 2.33971 2.34856 2.37758 2.38810 2.38974 Alpha virt. eigenvalues -- 2.40870 2.41826 2.42327 2.43288 2.43980 Alpha virt. eigenvalues -- 2.45138 2.45760 2.47555 2.50482 2.52224 Alpha virt. eigenvalues -- 2.57011 2.58182 2.59097 2.59270 2.59536 Alpha virt. eigenvalues -- 2.60520 2.61008 2.61440 2.62475 2.63265 Alpha virt. eigenvalues -- 2.64570 2.66017 2.66449 2.67020 2.67193 Alpha virt. eigenvalues -- 2.68201 2.69011 2.69361 2.70958 2.71357 Alpha virt. eigenvalues -- 2.71431 2.72373 2.73640 2.73897 2.76044 Alpha virt. eigenvalues -- 2.76348 2.76735 2.78120 2.78396 2.79082 Alpha virt. eigenvalues -- 2.79243 2.79711 2.81034 2.82514 2.82874 Alpha virt. eigenvalues -- 2.83677 2.84931 2.85248 2.86625 2.87345 Alpha virt. eigenvalues -- 2.88485 2.88639 2.89530 2.90732 2.91885 Alpha virt. eigenvalues -- 2.92063 2.93043 2.95101 2.96415 2.96611 Alpha virt. eigenvalues -- 2.97040 2.98830 2.99517 3.01403 3.01771 Alpha virt. eigenvalues -- 3.04295 3.06240 3.06322 3.07027 3.07825 Alpha virt. eigenvalues -- 3.09708 3.10535 3.11529 3.11787 3.12720 Alpha virt. eigenvalues -- 3.13229 3.14899 3.17527 3.19028 3.19130 Alpha virt. eigenvalues -- 3.19638 3.20493 3.24106 3.25762 3.26554 Alpha virt. eigenvalues -- 3.31069 3.33607 3.35830 3.38682 3.41927 Alpha virt. eigenvalues -- 3.42182 3.45478 3.46973 3.50698 3.51420 Alpha virt. eigenvalues -- 3.53642 3.56597 3.56804 3.60766 3.63746 Alpha virt. eigenvalues -- 3.66256 3.66802 3.67085 3.71322 3.74694 Alpha virt. eigenvalues -- 3.78519 3.80300 3.81270 3.82951 3.84499 Alpha virt. eigenvalues -- 3.85661 3.86741 3.89247 3.89974 3.91276 Alpha virt. eigenvalues -- 3.93215 3.94762 3.95387 3.96644 3.96716 Alpha virt. eigenvalues -- 3.98902 3.99917 4.01701 4.04034 4.05191 Alpha virt. eigenvalues -- 4.07795 4.10788 4.12204 4.13282 4.14472 Alpha virt. eigenvalues -- 4.17354 4.19274 4.23413 4.28798 4.42170 Alpha virt. eigenvalues -- 4.46835 4.55163 4.60195 4.63786 4.80075 Alpha virt. eigenvalues -- 4.81565 4.81861 4.84710 4.86565 5.06958 Alpha virt. eigenvalues -- 5.11489 5.19979 5.42956 5.44826 5.69952 Alpha virt. eigenvalues -- 6.34377 6.41517 6.45220 6.52636 6.68482 Alpha virt. eigenvalues -- 6.78008 8.01477 17.24795 17.48348 17.51608 Alpha virt. eigenvalues -- 23.51140 23.57587 23.68800 23.75975 23.79244 Alpha virt. eigenvalues -- 23.86533 23.87299 23.90839 23.92475 23.93192 Alpha virt. eigenvalues -- 23.93337 23.94321 23.97960 24.00307 24.05792 Alpha virt. eigenvalues -- 24.06379 24.08480 24.09279 24.15183 24.16489 Alpha virt. eigenvalues -- 24.44237 35.47018 35.52967 35.62344 35.67646 Alpha virt. eigenvalues -- 35.87620 49.95857 66.80184 66.84586 189.19271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.138586 -0.000242 -0.001173 0.094354 -0.102571 -0.001992 2 F -0.000242 9.199885 0.000458 -0.000117 0.002270 0.000191 3 F -0.001173 0.000458 9.140923 -0.002315 -0.001281 -0.000163 4 O 0.094354 -0.000117 -0.002315 7.922644 0.200924 0.003436 5 H -0.102571 0.002270 -0.001281 0.200924 0.547511 -0.000723 6 N -0.001992 0.000191 -0.000163 0.003436 -0.000723 6.681537 7 N 0.008835 0.000314 -0.007742 0.014945 -0.010408 -0.031361 8 N 0.048712 -0.000504 0.000907 0.070361 -0.046265 -0.003145 9 N 0.191373 -0.000001 -0.002596 0.001065 -0.004331 -0.000103 10 N 0.000027 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000951 -0.001032 -0.000132 -0.004383 0.000793 0.271868 12 C 0.014892 -0.001297 -0.000009 -0.003192 0.003245 0.355271 13 C -0.249258 0.000362 0.032687 -0.427655 0.247004 0.019122 14 C -0.200709 0.016235 -0.196240 0.600030 -0.006749 0.051048 15 C 0.226555 -0.046563 -0.740787 0.032902 -0.062879 -0.037869 16 C -0.053592 -0.253294 -0.000812 0.106633 -0.107656 -0.008116 17 C -0.096857 0.476132 -0.040622 0.051408 -0.030441 0.012138 18 C -0.010704 -0.169511 0.118986 -0.004104 0.019244 -0.003507 19 C 0.082876 -0.007557 -0.397579 0.083364 -0.051086 0.003958 20 C 0.229899 0.009094 0.972664 0.046802 -0.057038 -0.008405 21 C -0.548579 0.004687 0.152812 -0.108361 0.010468 0.023312 22 C -1.732252 0.000192 0.101714 -0.462656 0.120916 0.019117 23 C -5.471429 0.000041 0.001221 0.004225 0.026383 -0.000255 24 C 3.747932 -0.000022 -0.007385 -0.085838 0.066886 0.000535 25 C 0.440574 0.000002 -0.000350 -0.000205 0.007599 0.000003 26 C -0.616455 0.000001 0.000031 -0.003301 0.008182 0.000001 27 C -0.316767 0.000000 0.000007 -0.000106 0.000956 -0.000000 28 C -0.042202 0.000000 -0.000003 0.000005 -0.000120 0.000000 29 C 0.124916 -0.000000 -0.000060 0.000549 -0.001918 -0.000001 30 C 0.760995 -0.000003 0.000149 0.004390 -0.008264 -0.000007 31 C -0.022078 0.000000 -0.000000 0.000002 -0.000009 -0.000000 32 H 0.000136 -0.000107 -0.000040 -0.000217 0.000261 -0.070402 33 H 0.002381 -0.000074 -0.000197 -0.001977 -0.000070 -0.051809 34 H 0.019304 -0.026507 0.000092 0.012835 -0.041947 0.002936 35 H -0.000085 -0.005134 0.004313 -0.000553 0.000256 -0.000206 36 H 0.023870 -0.000306 0.017705 0.025276 0.008280 -0.000870 37 H -0.264066 0.000001 -0.000002 -0.000814 -0.002521 0.000003 38 H 0.052421 -0.000000 0.000003 0.000058 0.000477 -0.000000 39 H -0.001539 -0.000000 -0.000000 0.000001 -0.000002 -0.000000 40 H -0.000866 0.000000 0.000002 0.000001 0.000014 -0.000000 41 H 0.008205 -0.000000 -0.000014 0.000039 -0.000157 0.000002 42 H -0.011598 0.000085 -0.026028 0.001398 -0.005008 0.008021 43 H -0.045100 0.000010 0.009239 0.004739 0.005049 -0.000127 7 8 9 10 11 12 1 S 0.008835 0.048712 0.191373 0.000027 -0.000951 0.014892 2 F 0.000314 -0.000504 -0.000001 -0.000000 -0.001032 -0.001297 3 F -0.007742 0.000907 -0.002596 0.000000 -0.000132 -0.000009 4 O 0.014945 0.070361 0.001065 -0.000000 -0.004383 -0.003192 5 H -0.010408 -0.046265 -0.004331 0.000000 0.000793 0.003245 6 N -0.031361 -0.003145 -0.000103 -0.000000 0.271868 0.355271 7 N 6.996566 0.122613 0.001383 0.000000 0.187036 0.001360 8 N 0.122613 8.007307 0.003411 0.000000 -0.217714 0.307045 9 N 0.001383 0.003411 7.068443 -0.000000 0.000284 0.003203 10 N 0.000000 0.000000 -0.000000 6.974838 -0.000000 -0.000000 11 C 0.187036 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0.001036 0.020333 -0.163647 -0.006993 -0.078227 16 C 0.000041 -0.000188 -0.011028 0.498057 -0.081182 -0.014942 17 C 0.000002 -0.006104 -0.013960 -0.035788 -0.317104 -0.027313 18 C 0.000000 -0.004526 0.000581 -0.088854 0.655294 0.004017 19 C -0.000008 0.004474 -0.003041 0.058702 -0.229984 0.131092 20 C -0.000009 -0.003432 0.010480 0.106095 0.194037 0.179994 21 C -0.003754 0.001110 0.011125 0.062435 -0.003361 0.247877 22 C 0.051809 0.000744 -0.000960 0.041357 -0.003437 0.100750 23 C -0.018376 0.000034 -0.002796 0.001734 0.000083 -0.029869 24 C 0.356219 0.000034 0.001566 -0.009410 -0.000155 -0.092923 25 C -2.118058 0.000001 0.000204 -0.001220 0.000066 0.058718 26 C -1.760797 0.000000 -0.000008 -0.000648 0.000016 0.007203 27 C 1.616203 -0.000000 0.000002 -0.000096 0.000002 0.005770 28 C -12.331586 0.000000 -0.000001 0.000043 0.000001 -0.001016 29 C -0.497332 0.000000 -0.000011 0.000099 -0.000016 -0.039242 30 C -0.293844 0.000001 0.000021 0.001038 -0.000035 -0.026861 31 C 23.725458 0.000000 0.000000 0.000002 -0.000000 -0.001028 32 H 0.000000 0.471066 0.000512 -0.000465 -0.000190 0.000215 33 H 0.000000 0.000512 0.460973 -0.002788 -0.000027 -0.000143 34 H 0.000002 -0.000465 -0.002788 0.581478 -0.003245 -0.006878 35 H -0.000000 -0.000190 -0.000027 -0.003245 0.586345 0.000168 36 H -0.001028 0.000215 -0.000143 -0.006878 0.000168 0.563202 37 H 0.003341 -0.000000 -0.000250 0.000651 -0.000002 0.000977 38 H 0.040538 0.000000 0.000020 -0.000070 0.000000 -0.000414 39 H -0.133185 -0.000000 -0.000000 -0.000000 -0.000000 0.000027 40 H -0.088093 -0.000000 -0.000000 -0.000004 0.000000 0.000896 41 H 0.036739 0.000000 0.000007 0.000106 -0.000018 -0.010676 42 H 0.000012 -0.000861 0.001763 0.007600 -0.000988 -0.030033 43 H 0.000011 0.000535 -0.009358 -0.004962 0.000254 -0.002391 37 38 39 40 41 42 1 S -0.264066 0.052421 -0.001539 -0.000866 0.008205 -0.011598 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000085 3 F -0.000002 0.000003 -0.000000 0.000002 -0.000014 -0.026028 4 O -0.000814 0.000058 0.000001 0.000001 0.000039 0.001398 5 H -0.002521 0.000477 -0.000002 0.000014 -0.000157 -0.005008 6 N 0.000003 -0.000000 -0.000000 -0.000000 0.000002 0.008021 7 N 0.000034 -0.000004 0.000000 0.000000 -0.000010 0.008758 8 N 0.000167 -0.000031 0.000000 -0.000002 0.000128 -0.046568 9 N -0.014016 0.005505 -0.000099 -0.000549 0.008592 -0.006906 10 N 0.000028 -0.000591 0.001664 0.001485 -0.000662 -0.000000 11 C 0.000032 0.000000 -0.000000 -0.000000 0.000002 0.003712 12 C -0.000087 -0.000005 0.000000 -0.000000 0.000004 -0.016355 13 C -0.007273 0.001475 -0.000038 0.000058 0.000164 0.275651 14 C 0.005057 -0.004219 0.000400 0.000904 -0.009866 -0.046972 15 C -0.009181 0.001140 -0.000030 0.000289 -0.006377 -0.130696 16 C 0.004578 -0.000696 0.000011 0.000014 -0.000607 0.004217 17 C 0.001101 -0.000160 0.000002 0.000021 -0.000771 0.018657 18 C -0.000126 0.000026 -0.000001 -0.000012 0.000007 -0.009714 19 C 0.000544 -0.000180 0.000007 -0.000129 0.002306 0.015626 20 C 0.001005 -0.000076 -0.000003 -0.000317 0.004163 -0.016918 21 C 0.004338 0.005184 -0.000226 0.002192 -0.003360 0.170460 22 C 0.190440 -0.096412 0.009119 0.003844 -0.023007 0.118569 23 C 0.660286 -0.078427 0.016979 0.005639 0.002581 0.002081 24 C -0.271972 0.005869 0.006284 0.002969 0.024703 0.020178 25 C -0.089086 -0.038334 0.072617 0.047381 -0.080648 -0.000594 26 C -0.003706 0.529226 -0.030201 0.028100 -0.014645 0.000332 27 C 0.047871 0.010311 0.256968 0.055332 -0.036842 -0.000271 28 C 0.000644 -0.001619 -0.003082 -0.034275 -0.044896 -0.000091 29 C -0.004560 -0.049144 0.084377 0.299512 0.054589 -0.000349 30 C -0.080427 0.015749 0.011164 -0.027885 0.431552 -0.001762 31 C 0.003341 0.040538 -0.133185 -0.088093 0.036739 0.000012 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000861 33 H -0.000250 0.000020 -0.000000 -0.000000 0.000007 0.001763 34 H 0.000651 -0.000070 -0.000000 -0.000004 0.000106 0.007600 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000988 36 H 0.000977 -0.000414 0.000027 0.000896 -0.010676 -0.030033 37 H 0.434166 -0.037434 0.005796 -0.000407 0.001972 0.000074 38 H -0.037434 0.581030 -0.036564 0.003639 -0.006882 -0.000027 39 H 0.005796 -0.036564 0.490118 -0.003787 0.003529 0.000000 40 H -0.000407 0.003639 -0.003787 0.487348 -0.025896 -0.000017 41 H 0.001972 -0.006882 0.003529 -0.025896 0.495583 0.000499 42 H 0.000074 -0.000027 0.000000 -0.000017 0.000499 0.475476 43 H 0.000114 0.000172 -0.000006 0.000040 -0.000710 -0.028526 43 1 S -0.045100 2 F 0.000010 3 F 0.009239 4 O 0.004739 5 H 0.005049 6 N -0.000127 7 N -0.007180 8 N -0.012463 9 N 0.005661 10 N 0.000000 11 C -0.004456 12 C -0.001117 13 C 0.477508 14 C 0.121437 15 C -0.025132 16 C 0.025335 17 C 0.022454 18 C -0.001077 19 C -0.025918 20 C -0.093116 21 C -0.108692 22 C -0.066336 23 C 0.052244 24 C -0.059957 25 C -0.002644 26 C 0.000308 27 C 0.000506 28 C -0.000116 29 C 0.000351 30 C -0.003316 31 C 0.000011 32 H 0.000535 33 H -0.009358 34 H -0.004962 35 H 0.000254 36 H -0.002391 37 H 0.000114 38 H 0.000172 39 H -0.000006 40 H 0.000040 41 H -0.000710 42 H -0.028526 43 H 0.499890 Mulliken charges: 1 1 S -0.425778 2 F -0.197690 3 F -0.128383 4 O -0.176590 5 H 0.264726 6 N -0.233441 7 N -0.139423 8 N 0.128711 9 N 0.296022 10 N -0.236821 11 C -0.109310 12 C 0.043546 13 C -0.688909 14 C 0.872259 15 C 1.331298 16 C -0.162809 17 C -0.578875 18 C 0.094953 19 C -0.636277 20 C -0.955698 21 C -0.469536 22 C 0.191423 23 C 0.786506 24 C -0.893426 25 C 0.884598 26 C -0.611944 27 C -0.752454 28 C 2.171038 29 C -0.503888 30 C -0.251180 31 C -1.790576 32 H 0.203677 33 H 0.209116 34 H 0.198317 35 H 0.223066 36 H 0.315805 37 H 0.422711 38 H 0.098445 39 H 0.249697 40 H 0.242561 41 H 0.190572 42 H 0.247115 43 H 0.276842 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.425778 2 F -0.197690 3 F -0.128383 4 O 0.088136 6 N -0.233441 7 N -0.139423 8 N 0.128711 9 N 0.296022 10 N -0.236821 11 C 0.094367 12 C 0.252662 13 C -0.164952 14 C 0.872259 15 C 1.331298 16 C 0.035508 17 C -0.578875 18 C 0.318020 19 C -0.636277 20 C -0.955698 21 C -0.153731 22 C 0.191423 23 C 1.209217 24 C -0.893426 25 C 0.884598 26 C -0.513499 27 C -0.502756 28 C 2.171038 29 C -0.261327 30 C -0.060608 31 C -1.790576 Electronic spatial extent (au): = 102066.8670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9684 Y= -14.5746 Z= 13.2168 Tot= 19.6988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.2245 YY= -410.4282 ZZ= -110.1121 XY= -12.5574 XZ= 51.7049 YZ= -11.1944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.0304 YY= -174.1733 ZZ= 126.1428 XY= -12.5574 XZ= 51.7049 YZ= -11.1944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.2480 YYY= -6978.2926 ZZZ= -4572.3387 XYY= -660.8858 XXY= -1455.1537 XXZ= -1149.5357 XZZ= 196.3383 YZZ= -1946.5258 YYZ= -2088.7429 XYZ= 244.8011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8205.0692 YYYY= -97944.2320 ZZZZ= -107546.3546 XXXY= -8609.5042 XXXZ= -5483.9662 YYYX= -12314.2895 YYYZ= -40748.7265 ZZZX= 165.7848 ZZZY= -48877.3753 XXYY= -13103.4244 XXZZ= -12426.0771 YYZZ= -34430.3575 XXYZ= -9135.3320 YYXZ= -1053.2711 ZZXY= 630.3880 N-N= 2.788564649134D+03 E-N=-9.688657851509D+03 KE= 1.749225310771D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\25-Mar-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0,1\S,2.10915887 59,5.3515752055,7.7095030598\F,-0.4044431271,7.4605407602,1.4030612598 \F,2.9089780124,10.1783557797,4.7888031034\O,2.652078062,5.9269861425, 5.0196208532\H,1.7194532036,5.7262747995,4.8703389666\N,5.3279851475,6 .0277093827,1.7119919955\N,4.9629595986,8.1008142344,2.5361104205\N,4. 7693142425,7.1616997344,3.5040488338\N,1.8491809721,7.7388067483,8.744 1916264\N,0.0007025999,9.1127665404,16.0043911527\C,5.2941333965,7.371 9930738,1.485898455\C,4.9915700842,5.9343763652,2.9878390675\C,4.37463 21128,7.5345415964,4.8488038214\C,2.8464273423,7.3296128256,5.10477932 43\C,1.9718382888,8.1161844131,4.0736786579\C,1.1419761355,7.423810125 5,3.1826239005\C,0.3975526828,8.1540189906,2.2711228288\C,0.4067774015 ,9.544381872,2.2299629995\C,1.2469404806,10.250740183,3.0916252875\C,1 .9989959954,9.5088838836,3.9617023315\C,2.4951611694,7.8477184172,6.45 54709376\C,2.1477232893,7.132743462,7.5767622198\C,1.7067694283,5.5144 681618,9.3308974388\C,1.6090405136,6.8727105832,9.7260244383\C,1.26424 02531,7.3360957818,11.0819651631\C,1.1296458805,6.4356067638,12.149394 8596\C,0.8049108969,6.8886565118,13.4197860104\C,0.6084869917,8.259166 5873,13.640280991\C,0.7414113589,9.1687418414,12.5794469214\C,1.067458 3899,8.7066805216,11.3145002737\C,0.2724611289,8.7307207456,14.9476334 769\H,5.5243278706,7.8208002387,0.5314911917\H,4.9003486393,5.02981593 56,3.5671862401\H,1.0879420893,6.3443736377,3.1465786784\H,-0.27128967 21,10.0429728514,1.5409265809\H,2.5175593881,8.9231144775,6.585884668\ H,1.5495445153,4.6376304587,9.9409128017\H,1.2824869762,5.3741746029,1 2.0048115615\H,0.7050657673,6.1875326451,14.2380899992\H,0.5891900622, 10.2266293875,12.7507737182\H,1.169787376,9.4053334233,10.4951892137\H ,4.6488001292,8.5745123895,4.9969173957\H,4.9177150501,6.9117279183,5. 559977275\\Version=ES64L-G16RevA.03\HF=-1755.1341496\RMSD=6.299e-09\RM SF=8.553e-06\Dipole=0.3810002,-5.7340871,5.1999073\Quadrupole=35.70945 23,-129.4935438,93.7840915,-9.3361204,38.4413418,-8.322741\PG=C01 [X(C 21H13F2N5O1S1)]\\@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 19 hours 56 minutes 1.3 seconds. Elapsed time: 0 days 4 hours 59 minutes 19.6 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 06:22:39 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-28987.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1091588759,5.3515752055,7.7095030598 F,0,-0.4044431271,7.4605407602,1.4030612598 F,0,2.9089780124,10.1783557797,4.7888031034 O,0,2.652078062,5.9269861425,5.0196208532 H,0,1.7194532036,5.7262747995,4.8703389666 N,0,5.3279851475,6.0277093827,1.7119919955 N,0,4.9629595986,8.1008142344,2.5361104205 N,0,4.7693142425,7.1616997344,3.5040488338 N,0,1.8491809721,7.7388067483,8.7441916264 N,0,0.0007025999,9.1127665404,16.0043911527 C,0,5.2941333965,7.3719930738,1.485898455 C,0,4.9915700842,5.9343763652,2.9878390675 C,0,4.3746321128,7.5345415964,4.8488038214 C,0,2.8464273423,7.3296128256,5.1047793243 C,0,1.9718382888,8.1161844131,4.0736786579 C,0,1.1419761355,7.4238101255,3.1826239005 C,0,0.3975526828,8.1540189906,2.2711228288 C,0,0.4067774015,9.544381872,2.2299629995 C,0,1.2469404806,10.250740183,3.0916252875 C,0,1.9989959954,9.5088838836,3.9617023315 C,0,2.4951611694,7.8477184172,6.4554709376 C,0,2.1477232893,7.132743462,7.5767622198 C,0,1.7067694283,5.5144681618,9.3308974388 C,0,1.6090405136,6.8727105832,9.7260244383 C,0,1.2642402531,7.3360957818,11.0819651631 C,0,1.1296458805,6.4356067638,12.1493948596 C,0,0.8049108969,6.8886565118,13.4197860104 C,0,0.6084869917,8.2591665873,13.640280991 C,0,0.7414113589,9.1687418414,12.5794469214 C,0,1.0674583899,8.7066805216,11.3145002737 C,0,0.2724611289,8.7307207456,14.9476334769 H,0,5.5243278706,7.8208002387,0.5314911917 H,0,4.9003486393,5.0298159356,3.5671862401 H,0,1.0879420893,6.3443736377,3.1465786784 H,0,-0.2712896721,10.0429728514,1.5409265809 H,0,2.5175593881,8.9231144775,6.585884668 H,0,1.5495445153,4.6376304587,9.9409128017 H,0,1.2824869762,5.3741746029,12.0048115615 H,0,0.7050657673,6.1875326451,14.2380899992 H,0,0.5891900622,10.2266293875,12.7507737182 H,0,1.169787376,9.4053334233,10.4951892137 H,0,4.6488001292,8.5745123895,4.9969173957 H,0,4.9177150501,6.9117279183,5.559977275 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6785 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3703 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.4001 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9656 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4186 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3636 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3228 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3625 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3205 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3499 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4502 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3488 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3311 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1561 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0781 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.563 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0857 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0902 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5642 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4887 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4007 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3975 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.385 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.391 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3954 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0877 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3686 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3745 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0835 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4179 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0797 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4738 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.403 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.404 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3873 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0821 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.402 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0822 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4037 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3856 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0824 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.865 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 110.312 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8956 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.7222 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3667 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.3479 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.2835 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.7051 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.7376 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.4475 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.8135 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2777 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8034 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9186 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.5972 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7011 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.8103 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4977 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7773 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.4168 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7001 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.3972 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.4847 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.888 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 109.4915 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.9263 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.134 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.8946 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 116.9463 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.4564 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.9708 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.5212 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 117.6896 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.4058 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.881 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.4508 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.2149 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.3066 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 116.6816 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.22 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 118.2632 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 125.4847 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.2271 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7277 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0443 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.2651 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7811 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8906 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 112.2514 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.1241 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.6235 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 113.9099 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 121.0808 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.0069 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.373 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.4773 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.1496 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6345 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.9557 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.4086 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7397 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.1621 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0981 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.0874 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9421 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9705 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7444 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0237 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2319 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6443 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.4616 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 119.8939 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0411 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9972 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4609 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.6786 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.161 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.8276 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -161.1005 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -39.4342 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 80.6067 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1132 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6803 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.1271 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -179.9459 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0316 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.5788 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.0517 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6266 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1055 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.9326 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.6059 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.567 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.6553 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.416 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.9294 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -78.7928 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 159.1359 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 40.6225 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6496 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6173 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5352 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9984 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.5168 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.4833 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.8449 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.0065 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.9935 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.3681 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.497 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.497 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.1414 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -1.3994 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.5189 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 116.0751 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.0443 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.0482 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.8323 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.2648 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.0953 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.1142 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.5257 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.4811 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.879 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -179.0571 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.7113 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -0.8285 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 176.5173 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.9134 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.1939 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -175.2621 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.6305 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7221 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.0554 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.2564 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.5212 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.4743 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.3956 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.3324 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.7977 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.5609 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 176.4896 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 176.4445 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.4091 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.2458 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.8723 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.3992 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.4826 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1722 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6143 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4637 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) -0.0216 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -174.1077 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 5.8019 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 6.4878 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -173.6026 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9834 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3975 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0736 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5124 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9434 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.099 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.145 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) -179.9893 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) 0.0295 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8708 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6258 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2745 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0635 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9431 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8368 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1565 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) -0.0069 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9788 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9864 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0278 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1119 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9556 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8738 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0301 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 2.109159 5.351575 7.709503 2 9 0 -0.404443 7.460541 1.403061 3 9 0 2.908978 10.178356 4.788803 4 8 0 2.652078 5.926986 5.019621 5 1 0 1.719453 5.726275 4.870339 6 7 0 5.327985 6.027709 1.711992 7 7 0 4.962960 8.100814 2.536110 8 7 0 4.769314 7.161700 3.504049 9 7 0 1.849181 7.738807 8.744192 10 7 0 0.000703 9.112767 16.004391 11 6 0 5.294133 7.371993 1.485898 12 6 0 4.991570 5.934376 2.987839 13 6 0 4.374632 7.534542 4.848804 14 6 0 2.846427 7.329613 5.104779 15 6 0 1.971838 8.116184 4.073679 16 6 0 1.141976 7.423810 3.182624 17 6 0 0.397553 8.154019 2.271123 18 6 0 0.406777 9.544382 2.229963 19 6 0 1.246940 10.250740 3.091625 20 6 0 1.998996 9.508884 3.961702 21 6 0 2.495161 7.847718 6.455471 22 6 0 2.147723 7.132743 7.576762 23 6 0 1.706769 5.514468 9.330897 24 6 0 1.609041 6.872711 9.726024 25 6 0 1.264240 7.336096 11.081965 26 6 0 1.129646 6.435607 12.149395 27 6 0 0.804911 6.888657 13.419786 28 6 0 0.608487 8.259167 13.640281 29 6 0 0.741411 9.168742 12.579447 30 6 0 1.067458 8.706681 11.314500 31 6 0 0.272461 8.730721 14.947633 32 1 0 5.524328 7.820800 0.531491 33 1 0 4.900349 5.029816 3.567186 34 1 0 1.087942 6.344374 3.146579 35 1 0 -0.271290 10.042973 1.540927 36 1 0 2.517559 8.923114 6.585885 37 1 0 1.549545 4.637630 9.940913 38 1 0 1.282487 5.374175 12.004812 39 1 0 0.705066 6.187533 14.238090 40 1 0 0.589190 10.226629 12.750774 41 1 0 1.169787 9.405333 10.495189 42 1 0 4.648800 8.574512 4.996917 43 1 0 4.917715 6.911728 5.559977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.108948 0.000000 3 F 5.698071 5.461550 0.000000 4 O 2.803805 4.977310 4.265374 0.000000 5 H 2.890177 4.420478 4.608974 0.965588 0.000000 6 N 6.840186 5.916855 5.704930 4.255706 4.804948 7 N 6.516631 5.522931 3.689125 4.029085 4.648375 8 N 5.295170 5.592068 3.769835 2.881695 3.637148 9 N 2.614774 7.684299 4.766515 4.218977 4.367362 10 N 9.348653 14.700096 11.635418 11.740706 11.763909 11 C 7.277321 5.699866 4.947102 4.642811 5.190488 12 C 5.562559 5.827320 5.058856 3.098615 3.780722 13 C 4.252213 5.892213 3.023491 2.362331 3.212517 14 C 3.352728 4.928287 2.866896 1.418586 1.973759 15 C 4.569589 3.634388 2.375328 2.479944 2.531804 16 C 5.071709 2.357881 3.645494 2.809884 2.462415 17 C 6.352894 1.370270 4.091932 4.194854 3.794376 18 C 7.106553 2.384164 3.634638 5.090100 4.824173 19 C 6.787491 3.655616 2.376557 4.938262 4.884453 20 C 5.598336 4.064342 1.400127 3.791530 3.900243 21 C 2.819987 5.838189 2.894978 2.403227 2.759509 22 C 1.786524 6.688467 4.198569 2.871793 3.079983 23 C 1.678503 8.431785 6.620255 4.432932 4.465602 24 C 2.574943 8.583203 6.082210 4.912490 4.990410 25 C 4.003212 9.822483 7.098415 6.376810 6.432965 26 C 4.674100 10.903559 8.447041 7.308226 7.337280 27 C 6.055660 12.090958 9.473283 8.654456 8.676437 28 C 6.773495 12.305014 9.344742 9.161392 9.195742 29 C 6.337022 11.364089 8.149343 8.444560 8.499264 30 C 5.033674 10.097325 6.938425 7.061390 7.129876 31 C 8.196500 13.620829 10.594749 10.587206 10.614723 32 H 8.323719 6.003311 5.524747 5.655056 6.139194 33 H 5.005303 6.223558 5.653792 2.822977 3.507329 34 H 4.780043 2.552038 4.551098 2.475686 1.937060 35 H 8.107224 2.589535 4.547651 6.130966 5.803613 36 H 3.766325 6.126898 2.226733 3.383499 3.714816 37 H 2.408750 9.202271 7.687128 5.205491 5.188905 38 H 4.374194 10.935985 8.820227 7.139627 7.156508 39 H 6.729989 12.945637 10.491564 9.425440 9.433796 40 H 7.175714 11.722164 8.293173 9.083676 9.145050 41 H 5.007537 9.430123 6.015413 6.654167 6.743630 42 H 4.918864 6.300159 2.375417 3.316144 4.087732 43 H 3.865556 6.775435 3.911597 2.528797 3.479911 6 7 8 9 10 6 N 0.000000 7 N 2.260570 0.000000 8 N 2.193061 1.362475 0.000000 9 N 8.030054 6.954634 6.026552 0.000000 10 N 15.561818 14.388976 13.520535 7.616767 0.000000 11 C 1.363585 1.320531 2.095851 8.042703 15.551120 12 C 1.322752 2.213217 1.349886 6.801924 14.298306 13 C 3.608187 2.452620 1.450224 4.646899 12.085908 14 C 4.400464 3.416507 2.507594 3.795690 11.405232 15 C 4.604673 3.363207 3.010214 4.687339 12.133444 16 C 4.651293 3.933984 3.650972 5.615193 12.982788 17 C 5.398424 4.573400 4.649420 6.646822 13.772412 18 C 6.070714 4.789197 5.131491 6.912004 13.787170 19 C 6.032603 4.328923 4.703125 6.214822 13.022581 20 C 5.316196 3.577716 3.659697 5.101747 12.213781 21 C 5.817037 4.638477 3.788573 2.380629 9.950103 22 C 6.762447 5.854134 4.843611 1.348826 8.919368 23 C 8.451292 7.966247 6.785626 2.304818 7.771353 24 C 8.875207 8.028193 6.984542 1.331084 6.857295 25 C 10.296713 9.343284 8.351094 2.443259 5.383620 26 C 11.257522 10.482483 9.408316 3.716379 4.827286 27 C 12.580615 11.713799 10.682364 4.865639 3.503370 28 C 13.020643 11.928500 11.011817 5.077577 2.585933 29 C 12.206733 10.946714 10.129910 4.240407 3.504572 30 C 10.841455 9.623000 8.780311 2.855583 4.826795 31 C 14.423827 13.283202 12.395126 6.477085 1.156092 32 H 2.155761 2.100486 3.136966 8.997882 16.479995 33 H 2.149514 3.240072 2.136840 6.591634 13.977163 34 H 4.487347 4.298083 3.787916 5.818694 13.197327 35 H 6.892277 5.670956 6.128888 7.854464 14.495898 36 H 6.327456 4.801753 4.203652 2.551000 9.750836 37 H 9.161008 8.858676 7.626996 3.337547 7.693603 38 H 11.078596 10.518400 9.360351 4.067465 5.622871 39 H 13.352904 12.598676 11.518974 5.822231 3.488974 40 H 12.725636 11.313191 10.600432 4.881551 3.488988 41 H 10.288027 8.912736 8.177196 2.510952 5.639473 42 H 4.211678 2.525600 2.058937 4.751667 11.960728 43 H 3.969484 3.249576 2.076379 4.498798 11.751909 11 12 13 14 15 11 C 0.000000 12 C 2.100979 0.000000 13 C 3.490134 2.530678 0.000000 14 C 4.369137 3.321108 1.562987 0.000000 15 C 4.276456 3.880479 2.590858 1.564215 0.000000 16 C 4.485752 4.132279 3.638472 2.570741 1.400726 17 C 5.020423 5.152232 4.779681 3.834872 2.393536 18 C 5.399922 5.884457 5.161556 4.372832 2.808639 19 C 5.219704 5.715244 4.499763 3.891546 2.458909 20 C 4.642611 4.762459 3.213818 2.602688 1.397458 21 C 5.723392 4.681603 2.492362 1.488687 2.453340 22 C 6.859720 5.530078 3.544337 2.576363 3.642758 23 C 8.824035 7.155461 5.593510 4.738528 5.871758 24 C 9.040402 7.597705 5.645688 4.805808 5.798867 25 C 10.407969 9.020681 6.968947 6.183050 7.086982 26 C 11.486076 9.954888 8.064504 7.305696 8.291612 27 C 12.759483 11.281147 9.307084 8.573306 9.498330 28 C 13.056469 11.751195 9.591611 8.872837 9.664318 29 C 12.125279 10.978338 8.696766 7.980235 8.658517 30 C 10.781817 9.613408 7.356394 6.604671 7.320935 31 C 14.431966 13.157743 10.965629 10.269868 11.023086 32 H 1.079496 3.142622 4.476933 5.322347 5.025388 33 H 3.157945 1.078051 2.862267 3.445555 4.284668 34 H 4.637446 3.928308 3.887982 2.810252 2.186344 35 H 6.173418 6.831677 6.230479 5.457429 3.893452 36 H 6.010424 5.291429 2.897292 2.200244 2.694462 37 H 9.642922 7.866023 6.504059 5.684792 6.833967 38 H 11.433815 9.766111 8.089314 7.340306 8.420017 39 H 13.604443 12.041858 10.170489 9.450246 10.423035 40 H 12.537259 11.537733 9.166135 8.482279 9.036464 41 H 10.114941 9.111195 6.756668 6.014670 6.598560 42 H 3.766930 3.335297 1.085654 2.193161 2.868546 43 H 4.117239 2.752556 1.090231 2.161496 3.512547 16 17 18 19 20 16 C 0.000000 17 C 1.384993 0.000000 18 C 2.438217 1.391003 0.000000 19 C 2.830341 2.406434 1.395449 0.000000 20 C 2.385158 2.694130 2.352731 1.368566 0.000000 21 C 3.566838 4.690688 5.009484 4.318336 3.037192 22 C 4.517156 5.679429 6.118427 5.536223 4.328605 23 C 6.462650 7.649947 8.267615 7.846798 6.698433 24 C 6.583157 7.660614 8.048242 7.453687 6.350503 25 C 7.900774 8.891068 9.163499 8.505350 7.480576 26 C 9.021069 10.053316 10.420276 9.829150 8.788578 27 C 10.256680 11.227634 11.507542 10.870598 9.886697 28 C 10.504524 11.371601 11.484242 10.753982 9.857494 29 C 9.565852 10.363853 10.361704 9.562690 8.715660 30 C 8.232783 9.084981 9.146970 8.368513 7.454859 31 C 11.869268 12.690239 12.744380 11.992706 11.147966 32 H 5.137228 5.424129 5.660818 5.545713 5.200379 33 H 4.472635 5.631660 6.508583 6.389961 5.351219 34 H 1.081389 2.125530 3.397679 3.909987 3.392428 35 H 3.398897 2.132764 1.087722 2.180105 3.361488 36 H 3.965139 4.868584 4.880105 3.948026 2.738315 37 H 7.321433 8.515736 9.210911 8.860661 7.725417 38 H 9.058242 10.161463 10.663262 10.160071 9.071980 39 H 11.132951 12.131362 12.472070 11.876319 10.877030 40 H 9.985532 10.684359 10.544486 9.681548 8.930313 41 H 7.576333 8.354484 8.301535 7.452075 6.586711 42 H 4.112614 5.067532 5.156689 4.244117 2.994358 43 H 4.491129 5.726405 6.194225 5.542233 4.221211 21 22 23 24 25 21 C 0.000000 22 C 1.374480 0.000000 23 C 3.785987 2.426983 0.000000 24 C 3.525957 2.230947 1.417921 0.000000 25 C 4.814704 3.620544 2.565229 1.473835 0.000000 26 C 6.023243 4.736185 3.020844 2.508705 1.402998 27 C 7.230382 6.000304 4.406898 3.780311 2.424168 28 C 7.439780 6.356441 5.225933 4.271390 2.797687 29 C 6.505676 5.581206 4.983845 3.763849 2.423715 30 C 5.136761 4.197015 3.812298 2.485963 1.404029 31 C 8.822523 7.771736 6.629423 5.701215 4.227528 32 H 6.653579 7.842877 9.865215 10.038316 11.388406 33 H 4.697626 5.298674 6.607133 7.222206 8.660953 34 H 3.897317 4.622898 6.270366 6.621162 7.999059 35 H 6.051871 7.124070 9.225168 8.976749 10.035759 36 H 1.083506 2.079434 4.450994 3.858762 4.929927 37 H 4.831890 3.488927 1.079668 2.246175 2.943657 38 H 6.195497 4.842398 2.710999 2.746838 2.168205 39 H 8.156581 6.880986 5.053411 4.652459 3.404849 40 H 6.994482 6.226681 5.928659 4.630116 3.405261 41 H 4.527925 3.825995 4.096676 2.683046 2.152898 42 H 2.700698 3.871651 6.066531 5.873731 7.072251 43 H 2.747136 3.433529 5.146100 5.320225 6.634781 26 27 28 29 30 26 C 0.000000 27 C 1.387300 0.000000 28 C 2.412409 1.401962 0.000000 29 C 2.793868 2.430842 1.403697 0.000000 30 C 2.420474 2.793988 2.412505 1.385604 0.000000 31 C 3.719201 2.451738 1.429842 2.453586 3.719174 32 H 12.498307 13.756814 14.007071 13.032516 11.701357 33 H 9.478858 10.830587 11.415604 10.753990 9.393149 34 H 9.003375 10.291508 10.677738 9.852723 8.502697 35 H 11.292268 12.337553 12.261743 11.119297 9.954932 36 H 6.250332 7.333102 7.338249 6.256023 4.950701 37 H 2.878615 4.210007 5.261790 5.305272 4.321611 38 H 1.082083 2.126943 3.384112 3.875785 3.410039 39 H 2.145800 1.082204 2.158326 3.411748 3.876185 40 H 3.876287 3.411184 2.159284 1.082428 2.145196 41 H 3.399601 3.875573 3.394165 2.140937 1.081600 42 H 8.253320 9.410755 9.546272 8.550763 7.263286 43 H 7.615549 8.870867 9.256152 8.473994 7.152682 31 32 33 34 35 31 C 0.000000 32 H 15.369945 0.000000 33 H 12.830768 4.170658 0.000000 34 H 12.067500 5.357242 4.054555 0.000000 35 H 13.481745 6.288576 7.482200 4.255028 0.000000 36 H 8.660042 6.849192 5.472476 4.530181 5.872254 37 H 6.591781 10.699004 7.211525 7.020614 10.153469 38 H 4.576763 12.474625 9.187003 8.913328 11.563079 39 H 2.675519 14.620660 11.524274 11.099226 13.305474 40 H 2.676612 13.396062 11.398738 10.371173 11.244324 41 H 4.591792 10.988542 9.003303 7.961046 9.091870 42 H 10.871683 4.612446 3.830441 4.590967 6.189308 43 H 10.630861 5.145878 2.741005 4.562186 7.272086 36 37 38 39 40 36 H 0.000000 37 H 5.527987 0.000000 38 H 6.594327 2.207599 0.000000 39 H 8.326151 4.645543 2.445915 0.000000 40 H 6.589660 6.328863 4.958169 4.305791 0.000000 41 H 4.163134 4.814814 4.306031 4.957773 2.469672 42 H 2.681143 7.039000 8.407426 10.327148 8.906863 43 H 3.295286 5.975675 7.557436 9.673702 9.023982 41 42 43 41 H 0.000000 42 H 6.559328 0.000000 43 H 6.679921 1.776008 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): 0.3068046 0.0580172 0.0547786 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 2788.5646491341 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.42D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28987.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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3285 1792. Error on total polarization charges = 0.02555 SCF Done: E(RB3LYP) = -1755.13414963 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0034 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 0.13070891D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31115309D-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= 37.2190, EpsInf= 2.0463) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 2.72D+03 3.19D+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= 7.50D+02 4.81D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 8.44D+00 3.23D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.40D-02 2.08D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.41D-04 1.26D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.80D-07 5.67D-05. 82 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 9.99D-10 2.58D-06. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.49D-12 1.01D-07. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 5.46D-14 1.38D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 4.43D-14 1.38D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 6.66D-14 2.03D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 1.46D-13 2.79D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 4.80D-14 1.63D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 4.72D-14 1.88D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 1.88D-14 1.00D-08. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 1.12D-13 1.87D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 3.83D-14 1.36D-08. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 6.86D-14 1.27D-08. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 6.41D-14 1.72D-08. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 3.96D-14 1.11D-08. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 8.21D-14 1.62D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 2.29D-14 1.05D-08. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 7.57D-14 1.72D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 1.82D-14 7.84D-09. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 4.47D-14 1.10D-08. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 1.27D-13 2.11D-08. 2 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 2.62D-14 9.25D-09. 1 vectors produced by pass 27 Test12= 6.97D-14 1.00D-09 XBig12= 2.45D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 917 with 132 vectors. Isotropic polarizability for W= 0.000000 788.28 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 -- -88.94256 -24.69354 -24.68187 -19.17063 -14.41790 Alpha occ. eigenvalues -- -14.36778 -14.35406 -14.33530 -14.32243 -10.29898 Alpha occ. eigenvalues -- -10.28703 -10.27132 -10.27059 -10.26291 -10.25889 Alpha occ. eigenvalues -- -10.25277 -10.25219 -10.24682 -10.24055 -10.23527 Alpha occ. eigenvalues -- -10.23227 -10.22915 -10.21865 -10.21519 -10.21449 Alpha occ. eigenvalues -- -10.21222 -10.20784 -10.19498 -10.18312 -10.15121 Alpha occ. eigenvalues -- -8.02749 -5.98965 -5.98592 -5.98482 -1.22800 Alpha occ. eigenvalues -- -1.21165 -1.09887 -1.08223 -1.02169 -0.93718 Alpha occ. eigenvalues -- -0.92524 -0.90233 -0.88001 -0.86424 -0.86086 Alpha occ. eigenvalues -- -0.85368 -0.82161 -0.78928 -0.78712 -0.75881 Alpha occ. eigenvalues -- -0.74816 -0.73560 -0.68744 -0.67832 -0.64880 Alpha occ. eigenvalues -- -0.64653 -0.63097 -0.62102 -0.61871 -0.60882 Alpha occ. eigenvalues -- -0.59770 -0.58253 -0.56664 -0.56149 -0.54524 Alpha occ. eigenvalues -- -0.53534 -0.52897 -0.51912 -0.50984 -0.50577 Alpha occ. eigenvalues -- -0.49573 -0.48505 -0.47635 -0.47415 -0.47078 Alpha occ. eigenvalues -- -0.46989 -0.45808 -0.45603 -0.45045 -0.44668 Alpha occ. eigenvalues -- -0.44177 -0.43820 -0.43315 -0.42606 -0.42515 Alpha occ. eigenvalues -- -0.42107 -0.40622 -0.39815 -0.39254 -0.39015 Alpha occ. eigenvalues -- -0.38780 -0.38091 -0.37226 -0.36105 -0.35932 Alpha occ. eigenvalues -- -0.35065 -0.34308 -0.33902 -0.33188 -0.32881 Alpha occ. eigenvalues -- -0.30973 -0.30149 -0.29223 -0.28671 -0.27472 Alpha occ. eigenvalues -- -0.26503 -0.24720 -0.20374 Alpha virt. eigenvalues -- -0.17263 -0.09371 -0.04736 -0.03659 -0.02295 Alpha virt. eigenvalues -- -0.02082 -0.01794 -0.01209 -0.00597 -0.00431 Alpha virt. eigenvalues -- 0.00316 0.00521 0.00731 0.00885 0.01159 Alpha virt. eigenvalues -- 0.01336 0.01988 0.02181 0.02612 0.02900 Alpha virt. eigenvalues -- 0.03129 0.03451 0.03863 0.04031 0.04563 Alpha virt. eigenvalues -- 0.04717 0.04999 0.05263 0.05798 0.05940 Alpha virt. eigenvalues -- 0.06232 0.06401 0.06702 0.07071 0.07362 Alpha virt. eigenvalues -- 0.07595 0.07815 0.08144 0.08408 0.08532 Alpha virt. eigenvalues -- 0.08833 0.09378 0.09824 0.09856 0.10088 Alpha virt. eigenvalues -- 0.10461 0.10565 0.10647 0.10854 0.11344 Alpha virt. eigenvalues -- 0.11484 0.11678 0.12135 0.12250 0.12435 Alpha virt. eigenvalues -- 0.12582 0.12727 0.12909 0.13015 0.13086 Alpha virt. eigenvalues -- 0.13271 0.13525 0.13616 0.13838 0.13998 Alpha virt. eigenvalues -- 0.14152 0.14378 0.14542 0.14816 0.14886 Alpha virt. eigenvalues -- 0.15395 0.15633 0.15787 0.16039 0.16101 Alpha virt. eigenvalues -- 0.16516 0.16729 0.16924 0.17386 0.17528 Alpha virt. eigenvalues -- 0.17910 0.18236 0.18438 0.18522 0.18738 Alpha virt. eigenvalues -- 0.18814 0.19008 0.19298 0.19598 0.19800 Alpha virt. eigenvalues -- 0.19979 0.20311 0.20544 0.20672 0.21007 Alpha virt. eigenvalues -- 0.21167 0.21633 0.21849 0.22226 0.22453 Alpha virt. eigenvalues -- 0.22680 0.22709 0.22927 0.23303 0.23373 Alpha virt. eigenvalues -- 0.23747 0.23901 0.24019 0.24217 0.24427 Alpha virt. eigenvalues -- 0.24854 0.25011 0.25226 0.25703 0.25742 Alpha virt. eigenvalues -- 0.25876 0.26123 0.26378 0.26562 0.26866 Alpha virt. eigenvalues -- 0.27094 0.27307 0.27525 0.27958 0.28244 Alpha virt. eigenvalues -- 0.28462 0.28677 0.28870 0.29120 0.29356 Alpha virt. eigenvalues -- 0.29958 0.30022 0.30296 0.30439 0.30725 Alpha virt. eigenvalues -- 0.30991 0.31127 0.31333 0.31684 0.32115 Alpha virt. eigenvalues -- 0.32414 0.32747 0.33261 0.33384 0.33852 Alpha virt. eigenvalues -- 0.34175 0.34563 0.34712 0.34974 0.35226 Alpha virt. eigenvalues -- 0.35747 0.36076 0.36126 0.36674 0.36889 Alpha virt. eigenvalues -- 0.37145 0.37327 0.37921 0.38446 0.38880 Alpha virt. eigenvalues -- 0.38997 0.39783 0.40187 0.40489 0.40871 Alpha virt. eigenvalues -- 0.41497 0.41830 0.42149 0.42764 0.43182 Alpha virt. eigenvalues -- 0.43478 0.43782 0.44166 0.44443 0.45315 Alpha virt. eigenvalues -- 0.45570 0.45866 0.46788 0.47204 0.47819 Alpha virt. eigenvalues -- 0.48625 0.49008 0.49907 0.50494 0.51041 Alpha virt. eigenvalues -- 0.52197 0.52478 0.53013 0.53508 0.54272 Alpha virt. eigenvalues -- 0.54445 0.55269 0.56060 0.56521 0.57114 Alpha virt. eigenvalues -- 0.57176 0.57394 0.58721 0.59112 0.59551 Alpha virt. eigenvalues -- 0.59785 0.60191 0.60357 0.60695 0.61401 Alpha virt. eigenvalues -- 0.61621 0.62159 0.62396 0.62818 0.62895 Alpha virt. eigenvalues -- 0.63250 0.63686 0.64171 0.64418 0.64572 Alpha virt. eigenvalues -- 0.65166 0.65920 0.66386 0.66700 0.67402 Alpha virt. eigenvalues -- 0.67643 0.68033 0.68565 0.68806 0.69335 Alpha virt. eigenvalues -- 0.69646 0.70148 0.70700 0.70961 0.71204 Alpha virt. eigenvalues -- 0.71626 0.71984 0.72347 0.73123 0.74118 Alpha virt. eigenvalues -- 0.74392 0.74765 0.75106 0.75434 0.76439 Alpha virt. eigenvalues -- 0.76989 0.77161 0.77785 0.78121 0.78788 Alpha virt. eigenvalues -- 0.79364 0.79970 0.80168 0.80676 0.81338 Alpha virt. eigenvalues -- 0.81725 0.82523 0.82943 0.84022 0.84353 Alpha virt. eigenvalues -- 0.84837 0.85899 0.86903 0.87028 0.87507 Alpha virt. eigenvalues -- 0.88107 0.88236 0.88630 0.89101 0.89232 Alpha virt. eigenvalues -- 0.89911 0.90144 0.90570 0.90864 0.91601 Alpha virt. eigenvalues -- 0.92043 0.92849 0.93319 0.93796 0.94476 Alpha virt. eigenvalues -- 0.94964 0.95287 0.95431 0.95954 0.96576 Alpha virt. eigenvalues -- 0.96829 0.97182 0.97955 0.98240 0.98514 Alpha virt. eigenvalues -- 0.99652 1.00084 1.00681 1.00890 1.01812 Alpha virt. eigenvalues -- 1.02045 1.02662 1.03074 1.04190 1.04535 Alpha virt. eigenvalues -- 1.05030 1.05205 1.06091 1.06343 1.06793 Alpha virt. eigenvalues -- 1.07604 1.07990 1.08782 1.08919 1.11021 Alpha virt. eigenvalues -- 1.11272 1.12084 1.12917 1.13302 1.14179 Alpha virt. eigenvalues -- 1.14671 1.14889 1.16648 1.18611 1.19082 Alpha virt. eigenvalues -- 1.19706 1.20948 1.22618 1.23139 1.24022 Alpha virt. eigenvalues -- 1.26104 1.26636 1.27026 1.27593 1.28848 Alpha virt. eigenvalues -- 1.29346 1.31257 1.31319 1.31889 1.32666 Alpha virt. eigenvalues -- 1.34191 1.35292 1.36698 1.37483 1.38553 Alpha virt. eigenvalues -- 1.39717 1.40563 1.41398 1.44001 1.45158 Alpha virt. eigenvalues -- 1.45435 1.45895 1.46725 1.47015 1.47662 Alpha virt. eigenvalues -- 1.48467 1.48884 1.49084 1.50263 1.51148 Alpha virt. eigenvalues -- 1.51523 1.52591 1.52731 1.54042 1.54339 Alpha virt. eigenvalues -- 1.54496 1.55611 1.56704 1.57843 1.59228 Alpha virt. eigenvalues -- 1.59393 1.59407 1.60368 1.60798 1.61889 Alpha virt. eigenvalues -- 1.62333 1.63488 1.63797 1.63895 1.64778 Alpha virt. eigenvalues -- 1.65788 1.66518 1.66973 1.67853 1.68441 Alpha virt. eigenvalues -- 1.69023 1.69309 1.70393 1.71092 1.71986 Alpha virt. eigenvalues -- 1.72932 1.73342 1.73625 1.74003 1.74436 Alpha virt. eigenvalues -- 1.74671 1.75314 1.75647 1.76845 1.78471 Alpha virt. eigenvalues -- 1.79288 1.79907 1.80298 1.82246 1.83072 Alpha virt. eigenvalues -- 1.83211 1.83849 1.85599 1.86090 1.87689 Alpha virt. eigenvalues -- 1.88173 1.89858 1.89969 1.91892 1.92403 Alpha virt. eigenvalues -- 1.93184 1.93512 1.93795 1.94302 1.95152 Alpha virt. eigenvalues -- 1.95578 1.95829 1.96878 1.97741 1.98229 Alpha virt. eigenvalues -- 1.98972 1.99670 2.01330 2.02262 2.03209 Alpha virt. eigenvalues -- 2.04015 2.04186 2.06225 2.06480 2.07098 Alpha virt. eigenvalues -- 2.07505 2.07708 2.08296 2.08826 2.09583 Alpha virt. eigenvalues -- 2.10090 2.11176 2.11667 2.12976 2.14450 Alpha virt. eigenvalues -- 2.15420 2.18889 2.19869 2.21894 2.22357 Alpha virt. eigenvalues -- 2.23455 2.24931 2.25821 2.28188 2.28851 Alpha virt. eigenvalues -- 2.29613 2.29915 2.31062 2.31842 2.32075 Alpha virt. eigenvalues -- 2.33971 2.34856 2.37758 2.38810 2.38974 Alpha virt. eigenvalues -- 2.40870 2.41826 2.42327 2.43288 2.43980 Alpha virt. eigenvalues -- 2.45138 2.45760 2.47555 2.50482 2.52224 Alpha virt. eigenvalues -- 2.57011 2.58182 2.59097 2.59270 2.59536 Alpha virt. eigenvalues -- 2.60520 2.61008 2.61440 2.62475 2.63265 Alpha virt. eigenvalues -- 2.64570 2.66017 2.66449 2.67020 2.67193 Alpha virt. eigenvalues -- 2.68201 2.69011 2.69361 2.70958 2.71357 Alpha virt. eigenvalues -- 2.71431 2.72373 2.73640 2.73897 2.76044 Alpha virt. eigenvalues -- 2.76348 2.76735 2.78120 2.78396 2.79082 Alpha virt. eigenvalues -- 2.79243 2.79711 2.81034 2.82514 2.82874 Alpha virt. eigenvalues -- 2.83677 2.84931 2.85248 2.86625 2.87345 Alpha virt. eigenvalues -- 2.88485 2.88639 2.89530 2.90732 2.91885 Alpha virt. eigenvalues -- 2.92063 2.93043 2.95101 2.96415 2.96611 Alpha virt. eigenvalues -- 2.97040 2.98830 2.99517 3.01403 3.01771 Alpha virt. eigenvalues -- 3.04295 3.06240 3.06322 3.07027 3.07825 Alpha virt. eigenvalues -- 3.09708 3.10535 3.11529 3.11787 3.12720 Alpha virt. eigenvalues -- 3.13229 3.14899 3.17527 3.19028 3.19130 Alpha virt. eigenvalues -- 3.19638 3.20493 3.24106 3.25762 3.26554 Alpha virt. eigenvalues -- 3.31069 3.33607 3.35830 3.38682 3.41927 Alpha virt. eigenvalues -- 3.42182 3.45478 3.46973 3.50698 3.51420 Alpha virt. eigenvalues -- 3.53642 3.56597 3.56804 3.60766 3.63746 Alpha virt. eigenvalues -- 3.66256 3.66802 3.67085 3.71322 3.74694 Alpha virt. eigenvalues -- 3.78519 3.80300 3.81270 3.82951 3.84499 Alpha virt. eigenvalues -- 3.85661 3.86741 3.89247 3.89974 3.91276 Alpha virt. eigenvalues -- 3.93215 3.94762 3.95387 3.96644 3.96716 Alpha virt. eigenvalues -- 3.98902 3.99917 4.01701 4.04034 4.05191 Alpha virt. eigenvalues -- 4.07795 4.10788 4.12204 4.13282 4.14472 Alpha virt. eigenvalues -- 4.17354 4.19274 4.23413 4.28798 4.42170 Alpha virt. eigenvalues -- 4.46835 4.55163 4.60195 4.63786 4.80075 Alpha virt. eigenvalues -- 4.81565 4.81861 4.84710 4.86565 5.06958 Alpha virt. eigenvalues -- 5.11489 5.19979 5.42956 5.44826 5.69952 Alpha virt. eigenvalues -- 6.34377 6.41517 6.45220 6.52636 6.68482 Alpha virt. eigenvalues -- 6.78008 8.01477 17.24795 17.48348 17.51608 Alpha virt. eigenvalues -- 23.51140 23.57587 23.68800 23.75975 23.79244 Alpha virt. eigenvalues -- 23.86533 23.87299 23.90839 23.92475 23.93192 Alpha virt. eigenvalues -- 23.93337 23.94321 23.97960 24.00307 24.05792 Alpha virt. eigenvalues -- 24.06379 24.08480 24.09279 24.15183 24.16489 Alpha virt. eigenvalues -- 24.44237 35.47018 35.52967 35.62344 35.67646 Alpha virt. eigenvalues -- 35.87620 49.95857 66.80184 66.84586 189.19271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.138586 -0.000242 -0.001173 0.094354 -0.102571 -0.001992 2 F -0.000242 9.199885 0.000458 -0.000117 0.002270 0.000191 3 F -0.001173 0.000458 9.140923 -0.002315 -0.001281 -0.000163 4 O 0.094354 -0.000117 -0.002315 7.922644 0.200924 0.003436 5 H -0.102571 0.002270 -0.001281 0.200924 0.547511 -0.000723 6 N -0.001992 0.000191 -0.000163 0.003436 -0.000723 6.681537 7 N 0.008835 0.000314 -0.007742 0.014945 -0.010408 -0.031361 8 N 0.048712 -0.000504 0.000907 0.070361 -0.046265 -0.003145 9 N 0.191373 -0.000001 -0.002596 0.001065 -0.004331 -0.000103 10 N 0.000027 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000951 -0.001032 -0.000132 -0.004383 0.000793 0.271868 12 C 0.014892 -0.001297 -0.000009 -0.003192 0.003245 0.355271 13 C -0.249258 0.000362 0.032687 -0.427655 0.247004 0.019122 14 C -0.200709 0.016235 -0.196240 0.600030 -0.006749 0.051048 15 C 0.226555 -0.046563 -0.740787 0.032902 -0.062879 -0.037869 16 C -0.053592 -0.253294 -0.000812 0.106633 -0.107656 -0.008116 17 C -0.096857 0.476132 -0.040622 0.051408 -0.030441 0.012138 18 C -0.010704 -0.169511 0.118986 -0.004104 0.019244 -0.003507 19 C 0.082876 -0.007557 -0.397579 0.083364 -0.051086 0.003958 20 C 0.229899 0.009094 0.972664 0.046802 -0.057038 -0.008405 21 C -0.548579 0.004687 0.152812 -0.108361 0.010468 0.023312 22 C -1.732252 0.000192 0.101714 -0.462656 0.120916 0.019117 23 C -5.471430 0.000041 0.001221 0.004225 0.026383 -0.000255 24 C 3.747932 -0.000022 -0.007385 -0.085838 0.066886 0.000535 25 C 0.440574 0.000002 -0.000350 -0.000205 0.007599 0.000003 26 C -0.616455 0.000001 0.000031 -0.003301 0.008182 0.000001 27 C -0.316767 0.000000 0.000007 -0.000106 0.000956 -0.000000 28 C -0.042202 0.000000 -0.000003 0.000005 -0.000120 0.000000 29 C 0.124916 -0.000000 -0.000060 0.000549 -0.001918 -0.000001 30 C 0.760995 -0.000003 0.000149 0.004390 -0.008264 -0.000007 31 C -0.022078 0.000000 -0.000000 0.000002 -0.000009 -0.000000 32 H 0.000136 -0.000107 -0.000040 -0.000217 0.000261 -0.070402 33 H 0.002381 -0.000074 -0.000197 -0.001977 -0.000070 -0.051809 34 H 0.019304 -0.026507 0.000092 0.012835 -0.041947 0.002936 35 H -0.000085 -0.005134 0.004313 -0.000553 0.000256 -0.000206 36 H 0.023870 -0.000306 0.017705 0.025276 0.008280 -0.000870 37 H -0.264066 0.000001 -0.000002 -0.000814 -0.002521 0.000003 38 H 0.052421 -0.000000 0.000003 0.000058 0.000477 -0.000000 39 H -0.001539 -0.000000 -0.000000 0.000001 -0.000002 -0.000000 40 H -0.000866 0.000000 0.000002 0.000001 0.000014 -0.000000 41 H 0.008205 -0.000000 -0.000014 0.000039 -0.000157 0.000002 42 H -0.011598 0.000085 -0.026028 0.001398 -0.005008 0.008021 43 H -0.045100 0.000010 0.009239 0.004739 0.005049 -0.000127 7 8 9 10 11 12 1 S 0.008835 0.048712 0.191373 0.000027 -0.000951 0.014892 2 F 0.000314 -0.000504 -0.000001 -0.000000 -0.001032 -0.001297 3 F -0.007742 0.000907 -0.002596 0.000000 -0.000132 -0.000009 4 O 0.014945 0.070361 0.001065 -0.000000 -0.004383 -0.003192 5 H -0.010408 -0.046265 -0.004331 0.000000 0.000793 0.003245 6 N -0.031361 -0.003145 -0.000103 -0.000000 0.271868 0.355271 7 N 6.996566 0.122613 0.001383 0.000000 0.187036 0.001360 8 N 0.122613 8.007307 0.003411 0.000000 -0.217714 0.307045 9 N 0.001383 0.003411 7.068443 -0.000000 0.000284 0.003203 10 N 0.000000 0.000000 -0.000000 6.974838 -0.000000 -0.000000 11 C 0.187036 -0.217714 0.000284 -0.000000 5.537869 -0.254185 12 C 0.001360 0.307045 0.003203 -0.000000 -0.254185 5.867069 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0.170460 22 C 0.190440 -0.096412 0.009119 0.003844 -0.023007 0.118569 23 C 0.660286 -0.078427 0.016979 0.005639 0.002581 0.002081 24 C -0.271972 0.005869 0.006284 0.002969 0.024703 0.020177 25 C -0.089086 -0.038334 0.072617 0.047381 -0.080648 -0.000594 26 C -0.003706 0.529226 -0.030201 0.028100 -0.014645 0.000332 27 C 0.047871 0.010311 0.256968 0.055332 -0.036842 -0.000271 28 C 0.000644 -0.001619 -0.003082 -0.034275 -0.044896 -0.000091 29 C -0.004560 -0.049144 0.084377 0.299512 0.054589 -0.000349 30 C -0.080427 0.015749 0.011164 -0.027885 0.431552 -0.001762 31 C 0.003341 0.040538 -0.133185 -0.088093 0.036739 0.000012 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000861 33 H -0.000250 0.000020 -0.000000 -0.000000 0.000007 0.001763 34 H 0.000651 -0.000070 -0.000000 -0.000004 0.000106 0.007600 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000988 36 H 0.000977 -0.000414 0.000027 0.000896 -0.010676 -0.030033 37 H 0.434166 -0.037434 0.005796 -0.000407 0.001972 0.000074 38 H -0.037434 0.581030 -0.036564 0.003639 -0.006882 -0.000027 39 H 0.005796 -0.036564 0.490118 -0.003787 0.003529 0.000000 40 H -0.000407 0.003639 -0.003787 0.487348 -0.025896 -0.000017 41 H 0.001972 -0.006882 0.003529 -0.025896 0.495583 0.000499 42 H 0.000074 -0.000027 0.000000 -0.000017 0.000499 0.475476 43 H 0.000114 0.000172 -0.000006 0.000040 -0.000710 -0.028526 43 1 S -0.045100 2 F 0.000010 3 F 0.009239 4 O 0.004739 5 H 0.005049 6 N -0.000127 7 N -0.007180 8 N -0.012463 9 N 0.005661 10 N 0.000000 11 C -0.004456 12 C -0.001117 13 C 0.477508 14 C 0.121437 15 C -0.025132 16 C 0.025335 17 C 0.022454 18 C -0.001077 19 C -0.025918 20 C -0.093116 21 C -0.108692 22 C -0.066336 23 C 0.052244 24 C -0.059957 25 C -0.002644 26 C 0.000308 27 C 0.000506 28 C -0.000116 29 C 0.000351 30 C -0.003316 31 C 0.000011 32 H 0.000535 33 H -0.009358 34 H -0.004962 35 H 0.000254 36 H -0.002391 37 H 0.000114 38 H 0.000172 39 H -0.000006 40 H 0.000040 41 H -0.000710 42 H -0.028526 43 H 0.499890 Mulliken charges: 1 1 S -0.425778 2 F -0.197690 3 F -0.128383 4 O -0.176590 5 H 0.264726 6 N -0.233441 7 N -0.139423 8 N 0.128711 9 N 0.296022 10 N -0.236821 11 C -0.109310 12 C 0.043546 13 C -0.688909 14 C 0.872259 15 C 1.331298 16 C -0.162809 17 C -0.578875 18 C 0.094953 19 C -0.636277 20 C -0.955698 21 C -0.469536 22 C 0.191424 23 C 0.786505 24 C -0.893426 25 C 0.884598 26 C -0.611944 27 C -0.752454 28 C 2.171038 29 C -0.503888 30 C -0.251180 31 C -1.790576 32 H 0.203677 33 H 0.209116 34 H 0.198317 35 H 0.223066 36 H 0.315805 37 H 0.422711 38 H 0.098445 39 H 0.249697 40 H 0.242561 41 H 0.190572 42 H 0.247115 43 H 0.276842 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.425778 2 F -0.197690 3 F -0.128383 4 O 0.088136 6 N -0.233441 7 N -0.139423 8 N 0.128711 9 N 0.296022 10 N -0.236821 11 C 0.094367 12 C 0.252662 13 C -0.164952 14 C 0.872259 15 C 1.331298 16 C 0.035508 17 C -0.578875 18 C 0.318020 19 C -0.636277 20 C -0.955698 21 C -0.153731 22 C 0.191424 23 C 1.209217 24 C -0.893426 25 C 0.884598 26 C -0.513499 27 C -0.502756 28 C 2.171038 29 C -0.261327 30 C -0.060608 31 C -1.790576 APT charges: 1 1 S 0.793764 2 F -0.915178 3 F -0.426323 4 O -0.566659 5 H 0.250797 6 N -0.662348 7 N -0.336258 8 N -0.446743 9 N 0.299321 10 N -0.684791 11 C 0.309151 12 C 0.476657 13 C 0.663412 14 C -0.219039 15 C 0.576579 16 C -0.293731 17 C 0.905648 18 C 0.717780 19 C -1.284144 20 C 0.141377 21 C 1.028344 22 C -0.426412 23 C -0.780846 24 C -0.299096 25 C 0.067488 26 C -0.140749 27 C 0.037217 28 C -0.053256 29 C -0.077181 30 C -0.202095 31 C 0.577557 32 H 0.088722 33 H 0.128306 34 H 0.120261 35 H -0.081261 36 H 0.099140 37 H 0.205532 38 H 0.107240 39 H 0.066209 40 H 0.072310 41 H 0.112009 42 H 0.059607 43 H -0.008319 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.793764 2 F -0.915178 3 F -0.426323 4 O -0.315863 6 N -0.662348 7 N -0.336258 8 N -0.446743 9 N 0.299321 10 N -0.684791 11 C 0.397873 12 C 0.604963 13 C 0.714700 14 C -0.219039 15 C 0.576579 16 C -0.173469 17 C 0.905648 18 C 0.636519 19 C -1.284144 20 C 0.141377 21 C 1.127484 22 C -0.426412 23 C -0.575314 24 C -0.299096 25 C 0.067488 26 C -0.033509 27 C 0.103426 28 C -0.053256 29 C -0.004870 30 C -0.090086 31 C 0.577557 Electronic spatial extent (au): = 102066.8670 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9684 Y= -14.5746 Z= 13.2168 Tot= 19.6988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.2245 YY= -410.4281 ZZ= -110.1122 XY= -12.5574 XZ= 51.7049 YZ= -11.1944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.0304 YY= -174.1732 ZZ= 126.1427 XY= -12.5574 XZ= 51.7049 YZ= -11.1944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.2480 YYY= -6978.2917 ZZZ= -4572.3396 XYY= -660.8857 XXY= -1455.1537 XXZ= -1149.5357 XZZ= 196.3383 YZZ= -1946.5263 YYZ= -2088.7429 XYZ= 244.8011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8205.0693 YYYY= -97944.2221 ZZZZ= -107546.3664 XXXY= -8609.5042 XXXZ= -5483.9662 YYYX= -12314.2882 YYYZ= -40748.7254 ZZZX= 165.7850 ZZZY= -48877.3822 XXYY= -13103.4243 XXZZ= -12426.0773 YYZZ= -34430.3606 XXYZ= -9135.3320 YYXZ= -1053.2706 ZZXY= 630.3882 N-N= 2.788564649134D+03 E-N=-9.688657850894D+03 KE= 1.749225310563D+03 Exact polarizability: 306.316 -75.244 690.486 23.907-413.2791368.036 Approx polarizability: 371.238-156.9561180.151 143.815-885.8441950.045 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0982 0.0011 0.0013 0.0014 1.4511 6.8387 Low frequencies --- 13.8528 21.0356 27.9103 Diagonal vibrational polarizability: 416.2988321 302.3918357 599.5229499 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 -- 13.6807 20.8324 27.8359 Red. masses -- 9.4648 4.1767 7.6038 Frc consts -- 0.0010 0.0011 0.0035 IR Inten -- 1.5666 0.1466 5.7978 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.01 0.01 -0.05 -0.01 -0.01 0.17 0.06 0.02 2 9 -0.19 0.03 0.26 0.01 -0.07 -0.00 0.04 0.03 -0.08 3 9 0.15 -0.03 -0.02 -0.04 -0.00 -0.00 -0.07 0.07 -0.01 4 8 0.11 -0.02 0.00 0.04 -0.01 0.00 -0.06 0.07 0.01 5 1 0.11 -0.02 0.02 0.04 -0.02 -0.02 -0.07 0.08 0.06 6 7 -0.07 0.00 -0.14 0.05 0.06 0.00 -0.04 -0.19 0.10 7 7 -0.03 -0.00 -0.10 0.00 0.05 0.01 -0.09 -0.13 -0.08 8 7 0.03 -0.01 -0.10 0.02 0.04 0.01 -0.05 -0.05 0.01 9 7 0.12 -0.01 0.00 -0.01 -0.01 -0.00 0.04 0.05 0.02 10 7 -0.25 0.04 -0.10 0.07 0.02 0.01 -0.19 -0.13 0.01 11 6 -0.09 0.01 -0.13 0.02 0.06 0.01 -0.08 -0.21 -0.02 12 6 -0.00 -0.01 -0.12 0.05 0.05 0.00 -0.02 -0.09 0.12 13 6 0.10 -0.02 -0.07 0.01 0.03 0.01 -0.05 0.05 -0.02 14 6 0.11 -0.02 0.00 0.01 -0.00 0.00 -0.05 0.07 -0.01 15 6 0.05 -0.01 0.06 -0.00 -0.02 0.00 -0.04 0.06 -0.02 16 6 -0.04 0.00 0.13 0.01 -0.04 0.00 -0.01 0.05 -0.04 17 6 -0.10 0.02 0.19 -0.00 -0.05 0.00 0.01 0.04 -0.07 18 6 -0.08 0.02 0.19 -0.03 -0.05 0.00 0.00 0.04 -0.08 19 6 0.01 0.00 0.12 -0.04 -0.03 -0.00 -0.02 0.05 -0.06 20 6 0.07 -0.01 0.06 -0.03 -0.02 -0.00 -0.04 0.06 -0.03 21 6 0.16 -0.02 0.01 0.00 -0.01 0.00 -0.03 0.08 -0.00 22 6 0.13 -0.02 0.01 -0.01 -0.01 -0.00 0.05 0.07 0.01 23 6 0.04 -0.01 -0.00 -0.07 -0.01 -0.02 0.20 0.04 0.03 24 6 0.06 -0.00 -0.01 -0.04 -0.01 -0.01 0.11 0.04 0.03 25 6 0.01 0.01 -0.02 -0.02 -0.00 -0.01 0.08 0.01 0.03 26 6 -0.09 0.01 -0.03 -0.23 -0.02 -0.05 -0.05 -0.03 -0.02 27 6 -0.15 0.02 -0.05 -0.21 -0.02 -0.05 -0.11 -0.06 -0.02 28 6 -0.12 0.02 -0.06 0.03 0.01 0.00 -0.04 -0.05 0.02 29 6 -0.01 0.02 -0.05 0.24 0.03 0.05 0.11 -0.02 0.07 30 6 0.05 0.01 -0.03 0.22 0.02 0.04 0.17 0.01 0.07 31 6 -0.19 0.03 -0.08 0.05 0.01 0.01 -0.12 -0.09 0.01 32 1 -0.14 0.01 -0.14 0.02 0.07 0.01 -0.11 -0.29 -0.06 33 1 0.03 -0.01 -0.13 0.07 0.04 -0.00 0.02 -0.04 0.20 34 1 -0.07 0.00 0.13 0.03 -0.04 -0.00 0.00 0.05 -0.03 35 1 -0.13 0.03 0.26 -0.04 -0.06 0.00 0.02 0.03 -0.10 36 1 0.20 -0.03 0.02 0.01 -0.01 0.00 -0.08 0.08 -0.02 37 1 0.01 -0.00 -0.01 -0.09 -0.01 -0.02 0.28 0.03 0.03 38 1 -0.12 0.00 -0.03 -0.42 -0.04 -0.09 -0.12 -0.03 -0.05 39 1 -0.23 0.02 -0.06 -0.38 -0.03 -0.08 -0.22 -0.09 -0.06 40 1 0.02 0.03 -0.06 0.43 0.05 0.09 0.17 -0.01 0.11 41 1 0.13 0.01 -0.02 0.38 0.04 0.08 0.27 0.04 0.11 42 1 0.11 -0.02 -0.08 -0.01 0.03 0.01 -0.05 0.06 -0.09 43 1 0.13 -0.03 -0.11 0.02 0.03 0.00 -0.05 0.10 0.02 4 5 6 A A A Frequencies -- 28.0432 41.3218 43.3818 Red. masses -- 7.7454 7.2243 9.1198 Frc consts -- 0.0036 0.0073 0.0101 IR Inten -- 0.8958 3.9846 4.2619 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.04 -0.07 -0.07 -0.03 -0.02 0.12 -0.12 0.03 2 9 -0.17 0.01 0.14 0.22 -0.00 -0.10 -0.06 0.17 -0.06 3 9 0.02 0.04 -0.07 -0.11 0.04 0.18 -0.09 -0.03 0.13 4 8 0.07 0.05 -0.02 0.08 0.01 -0.00 -0.10 -0.05 -0.10 5 1 0.08 0.02 -0.07 0.09 0.00 -0.04 -0.12 -0.04 -0.02 6 7 0.28 -0.14 0.18 -0.02 -0.05 -0.02 0.20 0.03 0.07 7 7 -0.04 -0.09 -0.07 -0.24 -0.04 -0.14 0.01 -0.00 0.06 8 7 0.08 -0.01 0.04 0.01 0.01 -0.04 -0.01 -0.02 0.04 9 7 -0.03 0.03 -0.04 0.06 -0.03 0.02 -0.04 -0.12 -0.03 10 7 0.11 -0.07 0.02 0.03 0.07 -0.03 -0.02 0.24 -0.14 11 6 0.08 -0.17 0.02 -0.25 -0.08 -0.12 0.13 0.03 0.08 12 6 0.27 -0.04 0.19 0.13 -0.00 0.03 0.11 -0.00 0.05 13 6 0.03 0.09 -0.01 0.06 0.04 -0.04 -0.08 -0.05 0.02 14 6 0.03 0.05 -0.03 0.07 0.01 0.02 -0.09 -0.05 -0.04 15 6 -0.01 0.03 -0.01 0.04 0.02 0.05 -0.07 0.00 -0.01 16 6 -0.06 0.02 0.04 0.13 0.01 -0.03 -0.06 0.06 -0.06 17 6 -0.11 0.02 0.08 0.11 0.01 -0.01 -0.06 0.11 -0.01 18 6 -0.12 0.02 0.07 -0.01 0.01 0.09 -0.08 0.12 0.09 19 6 -0.07 0.03 0.02 -0.10 0.02 0.17 -0.09 0.07 0.13 20 6 -0.02 0.03 -0.02 -0.06 0.02 0.14 -0.08 0.01 0.08 21 6 0.01 0.05 -0.03 0.10 -0.02 0.03 -0.11 -0.10 -0.03 22 6 -0.03 0.04 -0.04 0.05 -0.03 0.01 -0.03 -0.13 -0.02 23 6 -0.09 0.02 -0.08 -0.10 -0.03 -0.02 0.16 -0.11 0.04 24 6 -0.06 0.02 -0.05 -0.02 -0.03 -0.00 0.05 -0.11 0.00 25 6 -0.04 0.00 -0.05 -0.02 -0.01 -0.01 0.05 -0.06 -0.01 26 6 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 -0.01 0.02 27 6 0.05 -0.03 -0.03 0.02 0.02 0.01 -0.01 0.06 -0.00 28 6 0.03 -0.03 -0.02 -0.00 0.03 -0.02 0.02 0.07 -0.07 29 6 -0.04 -0.02 -0.01 -0.03 0.01 -0.04 0.06 0.02 -0.11 30 6 -0.07 -0.00 -0.03 -0.04 -0.01 -0.03 0.08 -0.05 -0.08 31 6 0.07 -0.05 0.00 0.01 0.05 -0.02 -0.00 0.16 -0.11 32 1 0.03 -0.25 -0.03 -0.42 -0.12 -0.18 0.18 0.05 0.10 33 1 0.40 0.02 0.29 0.33 0.03 0.11 0.12 -0.01 0.04 34 1 -0.06 0.02 0.05 0.23 0.01 -0.10 -0.05 0.06 -0.13 35 1 -0.17 0.01 0.11 -0.03 0.00 0.10 -0.09 0.16 0.12 36 1 0.02 0.05 -0.02 0.15 -0.03 0.06 -0.18 -0.10 -0.01 37 1 -0.12 0.02 -0.09 -0.18 -0.03 -0.04 0.26 -0.11 0.07 38 1 0.04 -0.00 -0.06 0.03 0.00 0.03 -0.03 -0.02 0.07 39 1 0.09 -0.04 -0.03 0.04 0.04 0.02 -0.05 0.10 0.03 40 1 -0.06 -0.03 -0.00 -0.05 0.01 -0.06 0.09 0.03 -0.16 41 1 -0.11 0.00 -0.03 -0.06 -0.03 -0.05 0.11 -0.09 -0.11 42 1 -0.02 0.11 -0.07 0.03 0.06 -0.08 -0.09 -0.05 0.06 43 1 0.03 0.16 0.05 0.11 0.08 -0.05 -0.11 -0.07 0.04 7 8 9 A A A Frequencies -- 57.4517 61.6126 84.0449 Red. masses -- 6.3974 9.6392 7.8503 Frc consts -- 0.0124 0.0216 0.0327 IR Inten -- 0.4366 0.6031 0.6424 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.03 -0.04 0.24 0.01 0.02 -0.05 -0.05 -0.09 2 9 0.05 -0.04 -0.02 0.04 -0.01 0.03 -0.03 -0.07 0.10 3 9 -0.13 0.05 0.07 -0.02 0.05 0.03 -0.02 0.10 -0.03 4 8 0.01 0.02 -0.00 0.07 0.04 0.01 0.10 0.09 0.03 5 1 0.02 0.03 -0.04 0.07 0.02 0.06 0.12 0.04 -0.04 6 7 -0.05 -0.09 -0.01 -0.17 -0.09 -0.00 -0.20 -0.05 0.12 7 7 0.30 -0.04 0.02 0.13 -0.04 -0.01 0.05 0.03 0.04 8 7 0.02 -0.03 -0.03 0.01 -0.00 0.00 0.02 0.10 0.10 9 7 0.09 0.03 0.00 -0.15 -0.01 -0.04 0.02 -0.10 0.04 10 7 -0.09 -0.04 -0.02 0.38 0.05 0.06 -0.06 0.23 -0.17 11 6 0.25 -0.08 0.03 0.01 -0.09 -0.01 -0.08 -0.06 0.06 12 6 -0.19 -0.06 -0.05 -0.16 -0.04 0.00 -0.14 0.05 0.14 13 6 0.02 0.02 -0.04 0.04 0.05 -0.00 0.01 0.17 0.07 14 6 0.03 0.02 -0.01 0.05 0.04 0.01 0.02 0.10 0.05 15 6 0.00 0.02 0.00 0.03 0.03 0.02 0.00 0.06 0.03 16 6 0.06 -0.00 -0.04 0.05 0.02 0.01 -0.01 0.03 0.08 17 6 -0.02 -0.02 0.02 0.02 0.01 0.03 0.01 -0.02 0.02 18 6 -0.15 -0.01 0.11 -0.03 0.01 0.06 0.08 -0.03 -0.11 19 6 -0.20 0.01 0.14 -0.05 0.02 0.06 0.09 0.01 -0.14 20 6 -0.11 0.02 0.07 -0.01 0.03 0.04 0.03 0.06 -0.05 21 6 0.06 0.02 -0.00 0.01 0.03 0.00 -0.01 0.04 0.05 22 6 0.04 0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.04 0.01 23 6 -0.07 0.03 -0.04 0.10 -0.01 -0.01 -0.03 -0.12 -0.07 24 6 0.04 0.03 -0.01 -0.12 -0.02 -0.04 0.02 -0.14 -0.00 25 6 0.06 0.02 -0.01 -0.21 -0.03 -0.07 0.05 -0.14 0.00 26 6 0.07 0.01 -0.01 -0.23 -0.03 -0.07 0.05 -0.10 0.04 27 6 0.05 0.00 -0.01 -0.17 -0.02 -0.05 0.05 -0.04 0.02 28 6 0.02 -0.00 -0.01 -0.08 -0.01 -0.04 0.05 -0.03 -0.05 29 6 0.03 0.01 -0.00 -0.14 -0.02 -0.05 0.06 -0.07 -0.08 30 6 0.05 0.02 -0.00 -0.21 -0.03 -0.07 0.06 -0.13 -0.05 31 6 -0.03 -0.02 -0.02 0.15 0.02 0.01 -0.00 0.08 -0.10 32 1 0.43 -0.09 0.06 0.06 -0.12 -0.01 -0.09 -0.13 0.02 33 1 -0.43 -0.06 -0.08 -0.29 -0.02 0.01 -0.20 0.09 0.19 34 1 0.16 -0.01 -0.10 0.09 0.01 0.00 -0.06 0.03 0.15 35 1 -0.22 -0.03 0.16 -0.07 -0.01 0.08 0.13 -0.05 -0.17 36 1 0.11 0.02 0.01 -0.08 0.03 -0.00 -0.03 0.03 0.11 37 1 -0.14 0.03 -0.06 0.19 -0.02 0.00 -0.05 -0.14 -0.11 38 1 0.09 0.02 -0.02 -0.27 -0.04 -0.07 0.05 -0.10 0.07 39 1 0.05 -0.00 -0.02 -0.15 -0.02 -0.05 0.04 0.00 0.05 40 1 0.01 0.00 0.00 -0.09 -0.01 -0.05 0.07 -0.06 -0.13 41 1 0.04 0.02 0.00 -0.21 -0.03 -0.07 0.07 -0.17 -0.09 42 1 0.02 0.03 -0.09 0.03 0.06 -0.06 -0.04 0.20 -0.00 43 1 0.03 0.05 -0.01 0.06 0.09 0.02 0.04 0.25 0.11 10 11 12 A A A Frequencies -- 103.3584 124.6660 138.2946 Red. masses -- 6.8890 7.9457 9.3198 Frc consts -- 0.0434 0.0728 0.1050 IR Inten -- 4.3865 0.8538 6.4755 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 0.02 -0.07 0.06 -0.02 0.00 -0.04 2 9 -0.05 -0.00 0.02 -0.08 0.06 0.06 -0.14 0.01 0.09 3 9 -0.14 0.05 0.09 -0.13 -0.05 0.21 -0.19 -0.02 0.19 4 8 -0.03 0.02 0.00 0.20 -0.05 -0.07 -0.06 -0.03 -0.00 5 1 -0.04 0.02 0.08 0.22 -0.15 -0.07 -0.06 0.00 -0.05 6 7 0.18 -0.02 -0.05 -0.05 -0.05 0.01 -0.11 0.04 0.06 7 7 0.02 -0.01 -0.15 0.07 0.02 -0.10 -0.01 0.01 0.18 8 7 -0.11 0.01 -0.15 0.02 0.08 -0.05 0.09 -0.03 0.16 9 7 0.18 -0.03 0.09 -0.22 -0.02 -0.10 0.26 0.02 -0.00 10 7 0.10 0.08 0.04 -0.14 -0.21 0.05 0.16 -0.23 0.03 11 6 0.18 -0.03 -0.08 0.03 -0.06 -0.06 -0.13 0.05 0.12 12 6 0.01 0.00 -0.09 -0.05 0.04 0.01 0.02 -0.01 0.09 13 6 -0.06 0.05 -0.14 0.02 0.14 -0.06 0.01 -0.08 0.13 14 6 -0.03 0.02 0.01 0.05 -0.03 -0.02 -0.02 -0.03 -0.01 15 6 -0.09 0.03 0.06 -0.02 -0.04 0.02 0.02 -0.03 -0.04 16 6 -0.11 0.03 0.08 -0.04 -0.01 0.03 0.02 -0.02 -0.05 17 6 -0.01 0.01 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.02 18 6 0.13 -0.00 -0.17 0.16 0.01 -0.07 0.09 -0.01 -0.08 19 6 0.11 0.01 -0.15 0.13 -0.00 -0.04 0.06 -0.01 -0.06 20 6 -0.04 0.03 -0.00 0.00 -0.03 0.05 -0.02 -0.03 0.00 21 6 0.11 -0.01 0.07 -0.06 -0.09 -0.04 0.05 -0.01 -0.02 22 6 0.15 -0.02 0.08 -0.13 -0.08 -0.05 0.16 -0.01 -0.01 23 6 -0.06 -0.03 0.03 -0.02 0.01 0.05 0.01 0.03 -0.04 24 6 0.05 -0.03 0.06 -0.12 0.03 -0.04 0.15 0.04 -0.03 25 6 -0.02 -0.03 0.05 -0.03 0.08 -0.03 0.07 0.07 -0.07 26 6 -0.06 -0.03 0.05 0.03 0.09 -0.02 0.00 0.07 -0.10 27 6 -0.09 -0.02 0.04 0.10 0.09 -0.01 -0.09 0.07 -0.13 28 6 -0.08 -0.01 0.03 0.11 0.09 0.00 -0.10 0.07 -0.14 29 6 -0.09 -0.03 0.02 0.10 0.09 0.01 -0.08 0.07 -0.14 30 6 -0.06 -0.04 0.03 0.03 0.09 -0.01 0.01 0.07 -0.11 31 6 -0.00 0.03 0.04 0.01 -0.01 0.01 -0.01 -0.02 -0.09 32 1 0.31 -0.05 -0.06 0.05 -0.13 -0.09 -0.22 0.09 0.11 33 1 -0.05 0.02 -0.08 -0.10 0.08 0.06 0.07 -0.04 0.06 34 1 -0.18 0.03 0.15 -0.11 -0.01 0.07 -0.01 -0.02 -0.04 35 1 0.26 -0.00 -0.30 0.24 0.03 -0.15 0.15 -0.01 -0.14 36 1 0.17 -0.02 0.09 -0.13 -0.09 -0.03 0.08 -0.02 -0.03 37 1 -0.17 -0.03 -0.00 0.07 0.03 0.11 -0.09 0.04 -0.05 38 1 -0.05 -0.03 0.06 0.01 0.08 -0.03 0.03 0.07 -0.09 39 1 -0.09 -0.01 0.05 0.12 0.09 -0.01 -0.12 0.08 -0.12 40 1 -0.10 -0.03 0.00 0.13 0.09 0.02 -0.11 0.07 -0.15 41 1 -0.06 -0.04 0.02 0.01 0.09 -0.01 0.04 0.06 -0.12 42 1 -0.08 0.06 -0.20 -0.09 0.18 -0.15 0.04 -0.10 0.20 43 1 0.02 0.10 -0.15 0.12 0.26 -0.03 -0.09 -0.13 0.15 13 14 15 A A A Frequencies -- 149.3344 164.0527 172.1374 Red. masses -- 8.3296 9.0020 9.1847 Frc consts -- 0.1094 0.1427 0.1603 IR Inten -- 12.9058 19.7766 0.7578 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.12 -0.04 0.01 0.08 -0.09 2 9 -0.01 -0.10 0.17 -0.12 0.14 -0.07 0.15 0.02 -0.11 3 9 -0.14 0.07 0.20 -0.05 -0.24 0.14 0.14 -0.20 0.03 4 8 -0.16 0.03 0.12 0.15 -0.07 0.03 -0.01 -0.00 0.24 5 1 -0.19 0.13 0.13 0.21 -0.17 -0.21 0.04 -0.05 0.02 6 7 0.10 0.03 -0.09 -0.06 -0.01 0.02 0.07 0.01 0.09 7 7 -0.06 -0.06 0.05 0.05 0.02 -0.02 -0.08 0.03 -0.04 8 7 -0.04 -0.14 -0.03 0.07 0.05 0.02 -0.19 0.06 -0.03 9 7 -0.18 0.07 -0.04 0.03 0.12 -0.01 0.01 0.03 0.02 10 7 -0.09 0.11 -0.13 0.05 0.32 -0.07 0.04 -0.15 -0.06 11 6 0.02 0.05 0.01 -0.03 -0.02 -0.02 0.08 -0.00 0.03 12 6 0.05 -0.09 -0.11 0.00 0.03 0.04 -0.10 0.05 0.05 13 6 0.01 -0.19 0.01 0.02 0.07 -0.01 -0.11 0.09 -0.02 14 6 0.00 0.01 0.05 0.02 -0.05 -0.04 -0.06 0.01 0.09 15 6 0.04 0.03 0.06 -0.01 -0.15 -0.08 -0.15 -0.08 0.16 16 6 0.07 -0.00 0.07 -0.03 -0.09 -0.11 -0.19 -0.07 0.19 17 6 0.06 -0.04 0.06 -0.02 0.00 -0.05 -0.02 -0.03 0.08 18 6 0.11 -0.04 -0.03 0.05 0.01 0.01 0.06 -0.02 0.08 19 6 0.07 0.00 -0.02 0.05 -0.04 0.05 0.05 -0.03 0.11 20 6 0.00 0.03 0.06 -0.01 -0.15 0.01 -0.02 -0.10 0.11 21 6 0.01 0.11 0.01 -0.04 0.03 -0.07 -0.01 0.10 0.05 22 6 -0.09 0.11 -0.03 -0.02 0.11 -0.02 -0.01 0.07 0.01 23 6 0.02 0.04 -0.09 0.05 0.10 -0.03 0.04 0.00 -0.08 24 6 -0.10 0.02 -0.07 0.06 0.10 -0.00 0.03 -0.01 -0.03 25 6 -0.05 -0.03 -0.05 0.05 0.01 0.03 0.03 -0.01 -0.06 26 6 0.01 -0.05 -0.06 0.03 -0.06 -0.03 0.02 0.00 -0.06 27 6 0.10 -0.07 -0.03 -0.04 -0.16 -0.00 0.00 0.04 -0.09 28 6 0.11 -0.07 -0.01 -0.07 -0.18 0.08 0.01 0.05 -0.14 29 6 0.08 -0.05 0.01 -0.07 -0.12 0.13 0.02 0.04 -0.14 30 6 0.00 -0.03 -0.01 -0.01 -0.01 0.11 0.03 -0.00 -0.12 31 6 0.04 -0.03 -0.04 -0.03 -0.06 0.05 0.02 -0.00 -0.12 32 1 0.03 0.14 0.05 -0.06 -0.05 -0.04 0.20 -0.04 0.05 33 1 0.10 -0.14 -0.18 0.00 0.05 0.06 -0.16 0.07 0.07 34 1 0.08 -0.00 0.10 -0.08 -0.09 -0.15 -0.26 -0.07 0.20 35 1 0.14 -0.07 -0.09 0.08 0.05 0.01 0.14 -0.01 0.01 36 1 0.04 0.11 -0.02 -0.05 0.04 -0.14 0.02 0.09 0.04 37 1 0.11 0.02 -0.10 0.07 0.10 -0.04 0.06 -0.02 -0.10 38 1 -0.01 -0.05 -0.09 0.06 -0.05 -0.09 0.02 0.00 -0.05 39 1 0.13 -0.08 -0.04 -0.04 -0.23 -0.05 -0.01 0.07 -0.06 40 1 0.11 -0.05 0.04 -0.10 -0.14 0.20 0.02 0.04 -0.16 41 1 -0.03 -0.02 -0.01 -0.00 0.05 0.16 0.05 -0.04 -0.15 42 1 0.16 -0.23 0.08 -0.06 0.09 -0.03 -0.16 0.11 -0.08 43 1 -0.05 -0.31 -0.04 0.05 0.13 0.03 -0.02 0.15 -0.04 16 17 18 A A A Frequencies -- 186.6674 220.0518 235.2670 Red. masses -- 7.4134 7.1517 6.8329 Frc consts -- 0.1522 0.2040 0.2228 IR Inten -- 6.5630 11.8741 7.5552 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.06 0.12 -0.00 0.06 -0.10 2 9 0.05 -0.07 0.10 0.14 -0.06 -0.03 0.05 0.05 -0.13 3 9 0.01 0.07 0.03 0.02 0.09 -0.04 -0.06 0.00 -0.03 4 8 0.01 0.01 -0.02 0.00 -0.04 -0.15 0.08 0.00 -0.03 5 1 0.02 0.01 -0.05 -0.04 -0.05 0.12 0.09 -0.03 -0.04 6 7 0.04 -0.01 -0.04 -0.03 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 0.07 8 7 -0.03 -0.01 -0.05 0.05 -0.01 0.05 0.25 -0.09 0.05 9 7 -0.14 -0.01 -0.04 0.02 0.05 -0.09 -0.07 -0.01 0.02 10 7 0.18 -0.01 0.06 0.04 0.12 -0.14 -0.01 -0.04 0.10 11 6 0.03 -0.01 -0.04 -0.03 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.01 -0.01 -0.05 0.01 -0.01 0.03 0.15 -0.07 -0.06 13 6 0.01 0.00 -0.03 -0.02 -0.02 0.02 0.10 -0.07 0.01 14 6 0.02 0.00 0.01 -0.01 -0.05 -0.02 0.05 0.00 -0.01 15 6 0.05 0.04 0.02 -0.10 0.05 0.13 -0.13 0.00 0.09 16 6 0.07 0.02 0.04 -0.19 0.05 0.22 -0.26 0.02 0.17 17 6 0.05 -0.01 0.04 -0.05 0.01 0.08 -0.10 0.01 0.03 18 6 0.03 -0.01 0.02 0.02 0.01 -0.02 0.00 0.01 -0.06 19 6 0.03 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 -0.11 -0.01 -0.03 0.04 -0.10 -0.03 0.07 0.03 0.00 22 6 -0.25 -0.01 -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 0.07 -0.03 -0.06 24 6 0.18 0.00 0.04 0.00 0.13 -0.04 0.00 -0.06 0.01 25 6 0.20 0.01 0.05 0.03 0.13 -0.07 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.05 0.02 -0.17 -0.02 -0.01 0.10 27 6 -0.14 0.00 -0.02 0.03 -0.13 -0.14 -0.03 0.07 0.08 28 6 -0.22 -0.00 -0.05 -0.01 -0.16 -0.04 -0.02 0.08 0.04 29 6 -0.12 -0.01 -0.04 -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 -0.06 0.02 31 6 -0.11 0.00 -0.02 0.01 -0.14 -0.05 -0.02 0.08 0.05 32 1 0.06 -0.02 -0.04 -0.05 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.01 -0.05 0.02 -0.01 0.02 0.22 -0.11 -0.11 34 1 0.09 0.02 0.04 -0.24 0.05 0.27 -0.35 0.02 0.22 35 1 0.00 -0.03 0.04 0.11 -0.01 -0.12 0.12 0.01 -0.18 36 1 -0.08 -0.01 -0.01 0.07 -0.10 -0.02 0.15 0.03 -0.01 37 1 0.54 0.00 0.15 -0.06 0.15 0.15 0.15 -0.07 -0.08 38 1 0.15 0.01 0.07 0.09 0.05 -0.28 -0.03 -0.02 0.17 39 1 -0.22 0.00 -0.03 0.04 -0.21 -0.20 -0.04 0.10 0.11 40 1 -0.17 -0.01 -0.06 -0.05 -0.07 0.19 0.01 0.03 -0.08 41 1 0.18 -0.00 0.02 -0.00 0.19 0.08 0.02 -0.09 -0.01 42 1 0.02 0.00 -0.05 -0.04 -0.02 0.04 0.16 -0.09 0.04 43 1 0.04 0.01 -0.05 -0.04 -0.01 0.04 -0.01 -0.10 0.07 19 20 21 A A A Frequencies -- 270.6696 282.7543 288.7717 Red. masses -- 11.6808 6.0094 6.4496 Frc consts -- 0.5042 0.2831 0.3169 IR Inten -- 3.6126 6.5646 3.8922 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.06 0.19 -0.12 -0.02 0.03 -0.07 0.03 -0.04 2 9 -0.13 0.20 -0.13 -0.00 -0.03 0.01 -0.01 0.05 -0.02 3 9 -0.10 0.12 -0.12 0.02 -0.06 0.02 -0.03 0.12 -0.05 4 8 0.12 0.02 0.49 -0.20 0.04 0.05 0.29 -0.08 -0.05 5 1 0.21 -0.04 0.03 -0.22 0.18 -0.00 0.36 -0.29 -0.23 6 7 0.02 0.01 -0.10 -0.05 -0.03 -0.00 0.07 0.04 0.01 7 7 0.03 -0.04 0.02 0.11 0.05 -0.09 -0.15 -0.06 0.12 8 7 0.06 -0.08 -0.01 0.14 0.10 -0.01 -0.20 -0.12 0.02 9 7 -0.11 -0.01 0.04 0.05 0.00 0.02 0.09 0.02 0.02 10 7 0.07 -0.05 -0.16 -0.11 -0.02 -0.06 -0.10 -0.01 -0.02 11 6 -0.01 0.02 -0.03 -0.02 -0.04 -0.08 0.02 0.05 0.11 12 6 0.07 -0.06 -0.08 0.07 0.07 0.03 -0.10 -0.09 -0.04 13 6 0.10 -0.01 0.01 0.01 0.03 -0.02 -0.01 -0.02 0.03 14 6 0.08 0.06 0.13 -0.02 0.01 -0.00 0.04 -0.04 0.01 15 6 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 0.01 -0.01 -0.08 0.01 -0.01 -0.01 -0.00 0.02 0.01 17 6 -0.02 0.02 -0.08 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 18 6 -0.05 0.02 -0.06 -0.00 -0.01 0.00 -0.00 0.01 -0.01 19 6 -0.06 -0.01 -0.06 0.00 -0.00 0.00 -0.01 -0.00 -0.01 20 6 -0.04 -0.01 -0.07 -0.00 -0.01 -0.00 0.00 0.01 -0.00 21 6 0.05 0.07 0.13 0.06 0.00 0.03 -0.01 -0.04 -0.02 22 6 -0.05 -0.02 0.07 -0.03 -0.01 0.00 -0.00 0.01 -0.00 23 6 -0.03 0.00 0.16 0.27 0.01 0.11 0.19 0.02 0.03 24 6 -0.04 0.01 0.05 0.11 0.02 0.04 0.11 0.01 0.02 25 6 0.03 0.01 -0.00 -0.10 0.00 -0.02 -0.07 -0.00 -0.02 26 6 0.06 -0.04 -0.06 -0.16 -0.02 -0.06 -0.14 -0.01 -0.03 27 6 0.02 -0.06 -0.08 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 28 6 -0.01 -0.06 -0.14 0.18 0.00 0.02 0.14 0.01 0.04 29 6 0.02 -0.01 -0.08 0.01 -0.00 -0.01 0.00 -0.00 0.01 30 6 0.06 0.02 -0.06 -0.17 -0.01 -0.05 -0.14 -0.01 -0.03 31 6 0.00 -0.07 -0.16 0.17 -0.00 0.01 0.13 0.01 0.03 32 1 -0.05 0.07 -0.02 -0.08 -0.10 -0.12 0.11 0.13 0.17 33 1 0.11 -0.09 -0.13 0.09 0.11 0.10 -0.13 -0.13 -0.11 34 1 -0.02 -0.01 -0.06 0.02 -0.01 -0.03 -0.03 0.02 0.02 35 1 -0.07 0.01 -0.04 0.00 -0.00 0.00 0.00 0.01 -0.02 36 1 0.03 0.06 0.21 0.20 -0.01 0.09 0.04 -0.03 -0.06 37 1 0.01 0.04 0.22 0.47 0.02 0.18 0.29 0.01 0.05 38 1 0.09 -0.02 -0.09 -0.27 -0.03 -0.09 -0.22 -0.02 -0.05 39 1 0.00 -0.04 -0.07 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 40 1 0.01 -0.02 -0.03 0.01 -0.00 0.01 -0.00 -0.00 0.01 41 1 0.09 -0.01 -0.08 -0.26 -0.02 -0.07 -0.22 -0.02 -0.04 42 1 0.16 -0.01 -0.07 -0.04 0.03 0.06 0.02 -0.02 -0.09 43 1 0.11 0.00 0.02 0.01 0.02 -0.03 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 308.0116 341.9601 357.4929 Red. masses -- 9.9296 8.3284 4.3415 Frc consts -- 0.5550 0.5738 0.3269 IR Inten -- 12.2468 36.8191 22.0595 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.02 0.07 -0.05 -0.02 -0.01 -0.00 2 9 0.00 0.03 -0.02 -0.05 0.15 -0.06 -0.07 0.06 -0.05 3 9 -0.02 0.04 -0.02 -0.05 0.32 -0.10 0.00 -0.09 -0.02 4 8 -0.06 0.02 0.33 -0.11 -0.27 0.03 -0.02 0.11 -0.16 5 1 0.03 0.07 -0.26 -0.13 -0.20 0.06 -0.09 0.21 0.17 6 7 0.01 0.01 0.03 -0.04 -0.02 0.10 0.02 0.01 0.06 7 7 -0.03 0.01 0.02 0.03 0.09 -0.10 -0.07 0.01 0.04 8 7 -0.04 0.01 0.01 0.01 0.15 -0.02 -0.09 0.00 0.01 9 7 0.04 -0.12 -0.19 -0.05 0.05 -0.01 -0.12 -0.01 -0.02 10 7 -0.05 0.13 0.17 0.01 -0.01 0.02 0.03 0.00 0.00 11 6 0.00 0.01 0.02 0.01 -0.04 -0.03 0.01 0.01 0.06 12 6 -0.02 0.01 0.02 -0.03 0.12 0.10 -0.07 0.00 0.04 13 6 0.01 0.01 0.00 -0.04 -0.09 0.01 0.06 -0.02 0.02 14 6 0.03 0.04 0.02 0.00 -0.26 0.02 0.09 0.06 0.03 15 6 0.01 -0.00 0.00 0.05 -0.08 0.07 -0.01 0.01 0.02 16 6 -0.02 -0.00 0.02 0.02 -0.06 0.03 0.03 -0.04 -0.02 17 6 -0.01 0.01 0.01 0.03 -0.05 0.01 0.01 -0.04 -0.03 18 6 0.00 0.00 -0.00 0.05 -0.07 0.03 0.01 -0.05 -0.03 19 6 -0.01 0.02 -0.01 0.03 -0.13 0.04 -0.04 -0.02 -0.02 20 6 -0.01 0.00 -0.02 0.06 -0.05 0.07 -0.05 -0.02 0.00 21 6 0.08 0.02 -0.02 0.14 -0.13 -0.02 0.32 0.00 0.11 22 6 0.04 -0.16 -0.16 -0.01 0.03 0.01 -0.01 0.00 0.00 23 6 0.09 -0.06 -0.13 0.02 0.03 -0.04 0.08 -0.01 0.03 24 6 0.03 -0.02 -0.13 -0.03 0.01 -0.02 -0.07 -0.01 -0.01 25 6 0.01 0.15 -0.10 -0.00 -0.04 0.01 -0.02 0.01 -0.01 26 6 0.01 0.16 -0.09 0.02 -0.02 0.03 0.03 0.01 -0.00 27 6 0.01 0.03 -0.03 0.00 0.01 0.02 0.02 0.00 -0.00 28 6 -0.04 -0.00 0.17 -0.02 0.01 -0.00 -0.04 -0.01 -0.01 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.01 0.01 30 6 -0.03 0.14 0.09 0.02 -0.03 0.00 0.03 0.02 0.01 31 6 -0.05 -0.03 0.22 -0.03 0.02 -0.01 -0.05 -0.01 -0.01 32 1 0.02 0.01 0.03 0.03 -0.15 -0.07 0.06 0.01 0.07 33 1 -0.03 0.01 0.02 -0.06 0.19 0.21 -0.10 0.01 0.04 34 1 -0.04 -0.00 0.01 0.02 -0.06 0.04 0.08 -0.04 -0.03 35 1 0.02 -0.01 -0.03 0.05 -0.06 0.04 0.02 -0.07 -0.06 36 1 0.13 -0.00 0.13 0.36 -0.11 -0.15 0.66 -0.02 0.22 37 1 0.14 -0.05 -0.09 0.07 0.01 -0.05 0.24 -0.01 0.06 38 1 0.01 0.17 -0.13 0.03 -0.02 0.05 0.06 0.01 -0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.05 -0.00 -0.00 40 1 -0.05 0.02 0.22 0.02 -0.00 -0.04 0.03 0.01 0.02 41 1 -0.06 0.28 0.20 0.04 -0.05 -0.01 0.07 0.02 0.02 42 1 0.02 0.00 -0.00 -0.21 -0.07 0.19 0.16 -0.05 0.06 43 1 0.02 0.01 -0.00 0.08 -0.11 -0.10 0.04 -0.11 -0.04 25 26 27 A A A Frequencies -- 377.9304 386.3643 397.1361 Red. masses -- 7.2210 3.6873 2.1538 Frc consts -- 0.6077 0.3243 0.2001 IR Inten -- 20.1690 34.5215 2.5585 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.02 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 2 9 0.08 -0.01 -0.16 -0.06 0.14 -0.08 0.01 -0.04 0.01 3 9 -0.09 0.02 0.16 0.01 0.08 0.01 0.01 0.01 0.02 4 8 -0.00 0.03 -0.00 -0.04 0.10 -0.09 -0.05 -0.05 0.02 5 1 -0.01 0.06 -0.01 -0.17 0.15 0.60 -0.03 -0.03 -0.13 6 7 0.01 -0.01 0.03 0.00 0.01 -0.05 -0.01 0.02 -0.04 7 7 -0.03 0.02 -0.03 0.01 -0.04 0.04 0.00 -0.04 0.07 8 7 -0.04 0.03 -0.02 0.02 -0.06 0.01 0.03 -0.07 0.03 9 7 -0.01 0.00 -0.00 0.03 -0.02 -0.00 -0.03 0.01 -0.00 10 7 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 11 6 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.03 0.03 12 6 -0.04 0.03 0.02 0.03 -0.05 -0.04 0.03 -0.05 -0.02 13 6 0.05 -0.05 0.03 -0.02 0.10 -0.02 -0.08 0.15 -0.06 14 6 0.04 0.02 -0.00 -0.01 0.07 0.01 -0.03 -0.05 -0.01 15 6 0.12 0.01 -0.11 0.00 -0.01 0.03 -0.01 -0.01 -0.00 16 6 -0.09 0.00 0.07 0.04 -0.13 0.05 0.02 0.03 -0.04 17 6 -0.22 -0.02 0.15 0.04 -0.14 0.05 -0.02 0.03 -0.01 18 6 -0.24 -0.02 0.21 0.05 -0.15 0.09 -0.04 0.03 0.03 19 6 0.23 -0.03 -0.22 0.04 -0.10 0.01 0.05 -0.01 -0.02 20 6 0.26 -0.01 -0.22 0.04 -0.02 0.05 0.04 -0.01 -0.01 21 6 0.03 0.01 -0.00 -0.11 0.05 -0.01 0.10 -0.04 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 23 6 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.03 0.01 0.00 24 6 -0.01 0.01 0.00 0.04 -0.02 0.00 -0.03 0.00 -0.01 25 6 -0.00 -0.01 0.01 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 -0.01 0.01 27 6 0.00 -0.00 0.01 -0.02 -0.00 -0.02 0.02 0.00 0.01 28 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.00 -0.01 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 0.02 -0.01 0.00 31 6 -0.00 0.01 -0.01 0.03 -0.01 0.02 -0.03 0.00 -0.01 32 1 0.04 -0.03 -0.00 -0.03 0.06 0.02 -0.05 0.09 0.05 33 1 -0.05 0.04 0.04 0.05 -0.08 -0.08 0.06 -0.09 -0.08 34 1 -0.07 0.00 0.08 0.14 -0.14 0.14 0.03 0.03 -0.08 35 1 -0.42 0.02 0.41 0.01 -0.20 0.11 -0.07 0.06 0.08 36 1 0.03 0.01 0.01 -0.27 0.05 -0.00 0.25 -0.04 0.03 37 1 0.01 0.01 0.02 -0.07 -0.02 -0.02 0.08 0.01 0.01 38 1 -0.00 -0.01 0.02 -0.02 0.02 -0.03 0.01 -0.01 0.01 39 1 0.00 0.01 0.01 -0.04 -0.02 -0.03 0.05 0.01 0.02 40 1 0.00 -0.00 -0.01 -0.03 0.00 0.02 0.02 0.00 -0.00 41 1 0.01 -0.02 -0.01 -0.05 0.03 0.00 0.05 -0.01 0.01 42 1 0.16 -0.10 0.16 -0.11 0.15 -0.22 -0.39 0.28 -0.42 43 1 0.00 -0.20 -0.07 0.04 0.27 0.09 0.11 0.55 0.14 28 29 30 A A A Frequencies -- 405.6795 441.9687 447.6014 Red. masses -- 2.8705 5.9782 8.0061 Frc consts -- 0.2783 0.6880 0.9451 IR Inten -- 0.3174 55.3878 320.8600 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.06 -0.08 0.00 -0.02 0.02 2 9 0.00 -0.00 0.00 -0.06 -0.06 -0.06 -0.19 -0.21 -0.17 3 9 0.00 -0.00 0.00 0.07 0.05 0.05 0.23 0.11 0.20 4 8 -0.00 -0.00 0.00 0.05 -0.01 -0.06 0.05 0.01 0.06 5 1 -0.00 -0.00 -0.01 0.12 -0.10 -0.34 -0.02 -0.05 0.57 6 7 -0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.02 7 7 -0.00 -0.00 0.00 0.04 -0.00 -0.03 -0.01 0.01 0.01 8 7 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.01 0.01 0.00 9 7 -0.00 0.00 -0.00 0.01 -0.11 0.19 -0.02 0.03 -0.08 10 7 0.00 0.00 0.00 0.06 0.03 -0.06 -0.04 -0.00 0.03 11 6 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.00 0.00 0.01 12 6 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.01 0.01 0.01 13 6 -0.00 0.00 -0.00 -0.03 -0.04 0.03 0.01 -0.02 -0.00 14 6 0.00 -0.00 0.00 -0.06 0.00 0.06 0.01 0.01 0.00 15 6 -0.00 -0.00 -0.00 -0.06 0.02 0.06 -0.03 0.08 -0.01 16 6 0.00 0.00 -0.00 0.02 0.04 -0.06 -0.08 0.14 -0.08 17 6 -0.00 0.00 -0.00 -0.05 -0.01 -0.07 -0.13 -0.04 -0.24 18 6 -0.00 0.00 -0.00 -0.04 -0.01 0.01 -0.02 -0.00 -0.08 19 6 0.00 0.00 -0.00 0.06 -0.08 -0.02 -0.02 -0.15 0.11 20 6 0.00 -0.00 -0.00 0.03 0.02 0.07 0.10 0.09 0.18 21 6 0.01 -0.00 0.00 -0.08 -0.01 0.11 0.06 0.02 -0.03 22 6 -0.00 -0.00 -0.00 0.01 0.01 0.15 -0.01 -0.00 -0.06 23 6 0.00 0.00 -0.00 0.08 -0.16 0.01 -0.04 0.05 0.00 24 6 0.00 0.00 -0.00 -0.05 -0.15 0.10 0.03 0.04 -0.04 25 6 -0.01 -0.00 -0.00 -0.13 0.13 -0.02 0.09 -0.04 0.00 26 6 0.20 0.02 0.04 0.01 0.11 -0.07 -0.00 -0.03 0.01 27 6 -0.19 -0.02 -0.04 0.08 0.01 -0.04 -0.05 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.04 -0.04 -0.03 0.03 0.01 0.02 29 6 0.20 0.02 0.04 0.05 0.09 0.07 -0.04 -0.04 -0.03 30 6 -0.20 -0.02 -0.04 -0.01 0.18 0.01 0.01 -0.06 -0.01 31 6 -0.01 0.00 -0.00 -0.10 -0.14 -0.04 0.07 0.05 0.03 32 1 -0.00 0.00 0.00 -0.02 -0.03 -0.05 0.00 -0.00 0.01 33 1 0.00 -0.00 -0.00 0.05 0.01 -0.01 -0.02 0.01 0.02 34 1 -0.00 0.00 -0.01 0.08 0.04 -0.10 -0.06 0.13 0.11 35 1 -0.00 0.01 0.00 -0.05 0.08 0.08 0.06 0.23 0.01 36 1 0.03 -0.00 0.00 -0.12 -0.00 0.08 0.08 0.02 0.00 37 1 -0.02 0.00 -0.00 0.16 -0.26 -0.11 -0.08 0.09 0.04 38 1 0.46 0.05 0.10 0.11 0.14 -0.17 -0.06 -0.04 0.04 39 1 -0.42 -0.04 -0.09 0.20 -0.02 -0.06 -0.12 -0.01 -0.01 40 1 0.45 0.05 0.10 0.13 0.08 0.21 -0.10 -0.04 -0.09 41 1 -0.43 -0.05 -0.09 0.06 0.23 0.06 -0.04 -0.07 -0.03 42 1 -0.01 0.01 -0.02 0.06 -0.07 0.13 0.06 -0.04 0.05 43 1 0.01 0.02 0.00 -0.09 -0.15 -0.02 -0.04 -0.08 -0.03 31 32 33 A A A Frequencies -- 459.3506 465.4339 484.8195 Red. masses -- 5.1430 1.3322 5.1038 Frc consts -- 0.6394 0.1700 0.7068 IR Inten -- 6.5865 31.7758 8.8959 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.03 -0.04 -0.02 0.01 -0.02 0.01 0.02 -0.01 2 9 0.02 0.00 0.03 0.02 -0.01 0.03 0.00 -0.02 -0.00 3 9 -0.04 -0.04 -0.03 -0.02 -0.03 -0.01 -0.03 0.02 0.02 4 8 0.01 -0.04 -0.02 0.04 -0.04 0.02 -0.08 0.01 -0.02 5 1 -0.05 -0.05 0.31 -0.11 -0.09 0.96 -0.08 0.16 -0.16 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 7 7 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 8 7 0.01 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 9 7 -0.09 -0.05 0.06 0.01 -0.01 0.00 -0.03 -0.05 0.07 10 7 -0.10 0.00 -0.05 0.01 0.01 0.01 -0.00 -0.00 -0.05 11 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 13 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.06 0.05 0.00 14 6 0.01 -0.04 0.06 0.00 -0.03 0.01 0.06 -0.02 -0.01 15 6 -0.04 -0.01 0.06 0.01 -0.00 -0.02 0.24 -0.06 -0.20 16 6 0.05 0.03 -0.05 -0.00 0.02 -0.01 -0.16 0.01 0.11 17 6 0.01 0.05 -0.01 0.02 0.04 -0.01 0.01 0.02 -0.03 18 6 -0.07 0.05 0.00 -0.03 0.05 -0.02 0.09 0.02 -0.09 19 6 0.05 0.00 -0.08 -0.02 0.01 -0.01 -0.21 -0.02 0.23 20 6 -0.03 -0.01 -0.02 0.01 -0.00 -0.04 0.17 -0.06 -0.13 21 6 0.07 -0.03 0.08 0.00 0.00 -0.01 -0.00 0.00 0.01 22 6 -0.11 0.00 0.04 0.02 0.01 0.01 -0.01 0.01 0.03 23 6 -0.12 -0.07 -0.04 0.03 -0.02 0.00 -0.01 -0.07 0.01 24 6 0.05 -0.07 0.06 0.00 -0.02 -0.00 -0.01 -0.06 0.05 25 6 0.25 0.09 0.06 -0.04 0.00 -0.02 0.02 0.05 0.03 26 6 0.02 0.05 -0.03 -0.00 0.01 -0.01 0.01 0.03 0.00 27 6 -0.16 -0.01 -0.06 0.03 0.01 -0.00 -0.02 -0.00 -0.01 28 6 0.09 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.16 0.02 -0.01 0.02 0.00 0.01 -0.03 0.04 0.02 30 6 0.00 0.08 0.01 -0.00 0.01 -0.01 -0.00 0.06 0.01 31 6 0.26 -0.04 0.05 -0.04 -0.01 0.00 0.04 -0.05 -0.01 32 1 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 0.02 0.02 33 1 0.01 0.01 0.00 0.00 0.01 0.01 -0.04 -0.01 -0.02 34 1 0.08 0.03 -0.09 -0.05 0.02 0.10 -0.52 0.02 0.30 35 1 -0.13 0.06 0.07 -0.06 0.05 0.02 0.19 0.04 -0.17 36 1 0.17 -0.03 0.07 -0.04 0.01 -0.04 -0.02 0.01 -0.01 37 1 -0.19 -0.13 -0.13 0.06 -0.03 -0.01 -0.01 -0.11 -0.05 38 1 -0.11 0.05 -0.11 0.02 0.01 -0.01 -0.00 0.04 -0.04 39 1 -0.38 -0.06 -0.12 0.07 0.00 -0.00 -0.05 -0.00 -0.01 40 1 -0.40 -0.01 -0.01 0.06 0.01 0.02 -0.07 0.02 0.06 41 1 -0.17 0.08 -0.01 0.02 0.02 0.01 -0.02 0.06 0.01 42 1 -0.06 0.01 -0.02 -0.06 0.00 -0.01 -0.07 0.11 -0.14 43 1 0.05 0.04 0.00 0.02 0.02 0.00 0.18 0.21 0.04 34 35 36 A A A Frequencies -- 535.5563 541.2549 555.2612 Red. masses -- 6.2782 7.5639 5.6707 Frc consts -- 1.0609 1.3056 1.0301 IR Inten -- 900.1033 99.5802 3.3614 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.05 -0.02 0.14 0.12 -0.06 -0.05 -0.01 2 9 -0.05 0.04 -0.05 -0.03 0.03 -0.02 0.02 -0.00 0.05 3 9 0.10 -0.05 0.10 0.05 -0.03 0.06 -0.03 0.05 -0.01 4 8 0.05 -0.10 0.06 0.02 -0.05 0.02 0.08 0.04 -0.03 5 1 0.08 -0.28 0.12 0.09 -0.16 -0.22 0.14 -0.18 -0.08 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.05 0.00 0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.00 -0.00 0.01 0.00 -0.05 0.04 -0.13 0.02 -0.03 10 7 0.03 -0.05 -0.13 -0.07 0.11 0.23 -0.08 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 12 6 0.02 0.01 0.01 0.02 0.00 0.00 0.05 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.07 -0.02 -0.01 -0.18 -0.04 -0.03 14 6 -0.09 -0.03 -0.07 -0.06 -0.02 -0.02 -0.15 0.07 -0.04 15 6 0.00 0.16 -0.09 0.01 0.10 -0.05 -0.07 -0.04 -0.01 16 6 0.05 -0.07 0.08 0.02 -0.04 0.06 -0.04 -0.05 -0.01 17 6 0.04 -0.14 0.04 0.06 -0.09 0.00 0.12 0.00 -0.08 18 6 0.03 -0.15 0.02 0.01 -0.09 0.01 0.02 0.01 0.07 19 6 -0.13 0.28 -0.05 -0.09 0.15 -0.02 0.02 -0.02 0.07 20 6 -0.02 0.22 -0.12 0.02 0.12 -0.10 0.10 -0.05 -0.06 21 6 0.05 -0.07 -0.02 0.03 -0.04 0.01 0.03 0.09 0.03 22 6 -0.02 -0.02 -0.01 -0.04 0.01 0.03 0.31 0.04 0.07 23 6 0.01 0.02 -0.05 -0.02 -0.13 0.05 0.09 0.01 0.02 24 6 -0.03 0.04 0.04 -0.00 -0.12 -0.05 -0.14 0.01 -0.04 25 6 -0.02 0.04 0.11 0.05 -0.05 -0.19 -0.02 -0.01 -0.01 26 6 -0.01 -0.01 0.11 0.05 0.03 -0.20 0.09 0.00 0.02 27 6 -0.03 -0.02 0.10 0.02 0.05 -0.20 -0.08 -0.01 -0.02 28 6 0.01 -0.01 -0.04 -0.02 0.03 0.06 -0.10 -0.01 -0.02 29 6 -0.03 0.07 0.06 0.03 -0.10 -0.12 -0.07 -0.02 -0.02 30 6 -0.02 0.06 0.08 0.05 -0.09 -0.15 0.08 -0.00 0.02 31 6 0.04 -0.02 -0.12 -0.03 -0.00 0.25 0.21 0.05 0.04 32 1 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.02 33 1 0.05 0.01 0.02 0.04 0.00 0.01 0.10 0.01 0.02 34 1 0.14 -0.08 0.29 0.02 -0.04 0.19 -0.25 -0.04 0.11 35 1 0.00 -0.38 -0.12 -0.05 -0.23 -0.03 -0.12 0.03 0.23 36 1 0.25 -0.07 0.01 0.19 -0.04 0.03 -0.09 0.10 0.00 37 1 0.08 0.01 -0.04 0.03 -0.17 0.00 0.19 0.03 0.07 38 1 -0.01 -0.01 0.07 0.05 0.02 -0.14 0.23 0.02 0.05 39 1 -0.06 0.05 0.15 0.06 -0.08 -0.30 -0.01 -0.01 -0.00 40 1 -0.05 0.05 0.14 0.05 -0.07 -0.27 0.01 -0.01 -0.00 41 1 -0.02 0.04 0.06 0.04 -0.04 -0.11 0.22 0.02 0.05 42 1 -0.14 -0.04 0.01 -0.08 -0.02 0.01 -0.01 -0.11 0.14 43 1 -0.14 -0.04 -0.02 -0.09 -0.02 -0.01 -0.37 -0.22 -0.03 37 38 39 A A A Frequencies -- 560.6492 575.5628 580.6771 Red. masses -- 3.9809 6.9228 3.8244 Frc consts -- 0.7373 1.3512 0.7598 IR Inten -- 95.7247 32.2498 82.5064 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 0.00 0.01 0.05 -0.01 0.03 -0.00 -0.01 2 9 0.01 -0.01 -0.05 -0.01 0.02 -0.00 -0.01 0.01 0.00 3 9 0.04 -0.01 -0.00 0.00 -0.03 0.01 -0.00 -0.02 0.01 4 8 -0.04 -0.04 0.03 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 5 1 -0.09 0.10 0.11 -0.02 0.04 -0.04 -0.03 0.05 -0.01 6 7 0.01 0.01 0.02 0.01 -0.00 -0.01 0.01 0.00 -0.00 7 7 -0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.08 -0.03 -0.01 0.03 -0.03 0.01 0.12 0.02 0.01 10 7 -0.05 0.00 -0.01 -0.03 -0.13 0.06 -0.08 0.01 -0.03 11 6 0.01 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 12 6 -0.04 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 13 6 0.10 0.02 0.01 0.04 0.01 0.02 0.05 0.01 0.02 14 6 0.08 -0.04 -0.02 0.03 -0.02 0.04 0.04 -0.01 0.04 15 6 0.07 0.02 -0.05 0.01 0.03 0.04 -0.00 0.02 0.05 16 6 0.05 0.00 -0.02 0.01 0.03 0.03 -0.00 0.03 0.03 17 6 -0.20 -0.00 0.16 0.04 -0.00 -0.04 0.06 0.00 -0.06 18 6 0.03 -0.01 -0.05 -0.04 -0.01 -0.03 -0.04 -0.00 -0.02 19 6 0.01 0.05 -0.04 -0.03 -0.02 -0.03 -0.01 -0.03 -0.03 20 6 -0.12 0.04 0.09 0.01 0.02 -0.02 0.01 0.01 -0.01 21 6 -0.05 -0.04 -0.06 -0.03 -0.05 0.02 -0.03 -0.03 0.00 22 6 0.21 -0.01 0.05 -0.04 -0.05 0.01 -0.18 -0.02 -0.05 23 6 0.06 -0.03 0.02 0.00 -0.02 0.01 -0.01 0.03 -0.01 24 6 -0.07 -0.03 -0.01 0.00 -0.02 0.00 0.03 0.02 -0.00 25 6 -0.03 -0.00 -0.00 -0.05 0.11 -0.07 -0.17 -0.05 -0.02 26 6 0.05 0.01 0.01 0.01 0.11 -0.03 0.04 -0.02 0.02 27 6 -0.04 0.00 -0.01 -0.01 -0.20 0.10 -0.01 0.04 -0.02 28 6 -0.08 -0.01 -0.02 -0.06 -0.16 0.05 -0.22 0.01 -0.06 29 6 -0.04 0.00 -0.01 0.01 -0.24 0.03 -0.02 0.05 -0.01 30 6 0.05 0.01 0.01 0.02 0.09 -0.06 0.05 -0.02 0.03 31 6 0.14 -0.01 0.04 0.06 0.51 -0.15 0.24 -0.07 0.08 32 1 0.03 0.01 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 33 1 -0.08 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.00 -0.01 34 1 0.35 -0.01 -0.21 -0.03 0.03 0.07 -0.07 0.04 0.08 35 1 0.32 -0.03 -0.36 -0.11 -0.03 0.03 -0.16 -0.01 0.09 36 1 -0.37 -0.02 -0.16 -0.05 -0.06 0.04 0.11 -0.04 0.04 37 1 0.07 -0.06 -0.01 0.00 -0.05 -0.03 -0.03 0.05 0.01 38 1 0.17 0.02 0.04 0.16 0.15 -0.20 0.42 0.01 0.15 39 1 0.03 0.01 0.01 0.14 -0.33 0.00 0.35 0.11 0.09 40 1 0.04 0.01 0.01 0.08 -0.26 0.22 0.34 0.09 0.04 41 1 0.17 0.02 0.03 0.09 0.25 0.09 0.43 -0.01 0.08 42 1 -0.01 0.07 -0.09 0.00 0.03 -0.02 0.02 0.03 -0.02 43 1 0.20 0.13 0.02 0.09 0.05 0.02 0.10 0.05 0.01 40 41 42 A A A Frequencies -- 588.6312 606.5381 630.7474 Red. masses -- 4.4291 7.6252 7.6013 Frc consts -- 0.9042 1.6528 1.7818 IR Inten -- 333.5142 88.5046 1334.3656 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 -0.04 -0.02 0.19 0.08 0.00 -0.10 -0.03 2 9 -0.03 0.06 0.01 -0.02 -0.05 0.02 -0.12 -0.16 -0.10 3 9 0.02 -0.07 0.04 -0.04 0.04 -0.04 -0.06 0.03 -0.07 4 8 -0.06 -0.04 -0.00 -0.03 0.05 0.08 -0.05 -0.06 -0.04 5 1 -0.05 0.11 -0.22 -0.04 0.13 0.03 -0.10 0.11 0.06 6 7 0.02 0.00 -0.00 0.01 0.02 0.06 0.07 -0.00 -0.00 7 7 -0.02 -0.00 -0.01 -0.07 0.01 0.03 -0.09 -0.01 -0.04 8 7 0.00 -0.00 0.00 0.04 -0.00 -0.01 0.08 0.01 0.03 9 7 -0.08 0.03 -0.06 0.03 -0.21 -0.13 -0.04 0.11 0.11 10 7 0.02 0.02 -0.00 0.02 -0.02 -0.08 -0.01 0.01 0.05 11 6 0.01 0.00 -0.00 0.00 0.02 0.06 0.03 -0.00 -0.01 12 6 -0.02 -0.00 -0.01 -0.06 -0.01 0.03 -0.09 -0.01 -0.04 13 6 0.11 0.03 0.04 0.10 -0.00 -0.10 0.18 0.04 0.09 14 6 0.07 -0.04 0.09 0.08 0.03 -0.18 0.08 -0.06 0.06 15 6 -0.01 0.07 0.14 -0.13 -0.02 -0.00 -0.07 -0.04 0.02 16 6 0.01 0.10 0.10 -0.09 -0.07 -0.02 -0.07 -0.10 -0.04 17 6 0.17 -0.02 -0.14 0.14 -0.02 -0.14 0.07 -0.04 -0.12 18 6 -0.13 -0.04 -0.06 0.04 0.02 0.16 0.12 0.06 0.21 19 6 -0.08 -0.08 -0.10 0.14 0.09 0.01 0.14 0.38 0.06 20 6 0.02 0.05 -0.06 -0.04 0.00 0.06 -0.03 0.03 -0.03 21 6 -0.07 -0.10 0.01 0.05 -0.04 -0.21 -0.05 -0.01 0.07 22 6 0.19 -0.09 0.07 0.06 -0.12 -0.17 0.01 0.09 0.13 23 6 0.03 0.06 0.00 -0.02 -0.12 0.09 0.02 0.03 -0.07 24 6 -0.01 0.04 -0.02 0.00 -0.11 0.01 0.01 0.05 0.02 25 6 0.05 -0.02 0.02 -0.01 0.02 0.03 0.00 -0.01 -0.01 26 6 -0.00 -0.03 0.01 -0.02 0.05 0.09 0.02 -0.03 -0.06 27 6 -0.00 0.03 -0.01 -0.02 -0.00 0.10 0.02 -0.01 -0.07 28 6 0.05 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 29 6 -0.00 0.03 -0.00 -0.01 0.02 0.03 0.00 -0.01 -0.01 30 6 -0.01 -0.03 0.01 -0.01 0.04 0.02 0.00 -0.01 -0.01 31 6 -0.05 -0.06 0.01 0.02 -0.07 -0.05 -0.01 0.05 0.02 32 1 0.02 0.00 0.00 0.02 0.02 0.06 0.04 0.00 -0.01 33 1 -0.06 -0.01 -0.03 -0.15 -0.00 0.03 -0.29 -0.02 -0.10 34 1 -0.15 0.10 0.25 -0.25 -0.07 0.08 -0.19 -0.10 0.06 35 1 -0.41 -0.10 0.17 -0.21 0.06 0.42 0.02 0.07 0.32 36 1 -0.44 -0.09 -0.06 0.00 -0.05 -0.13 -0.14 0.01 -0.06 37 1 -0.04 0.08 0.00 -0.01 -0.23 -0.05 -0.03 0.07 -0.03 38 1 -0.11 -0.05 0.02 -0.02 0.05 0.07 0.02 -0.03 -0.07 39 1 -0.11 0.04 -0.02 -0.03 0.03 0.12 0.02 -0.03 -0.08 40 1 -0.09 0.02 -0.06 -0.02 0.01 0.09 0.01 -0.00 -0.04 41 1 -0.09 -0.06 -0.03 -0.01 0.05 0.02 0.00 -0.01 -0.01 42 1 0.01 0.07 -0.05 0.17 -0.03 -0.05 0.06 0.09 -0.02 43 1 0.22 0.13 0.04 0.00 -0.06 -0.08 0.31 0.16 0.10 43 44 45 A A A Frequencies -- 647.6459 657.4589 661.0382 Red. masses -- 6.2600 3.9839 6.6123 Frc consts -- 1.5470 1.0146 1.7024 IR Inten -- 166.2027 92.7333 21.8446 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.13 0.04 0.00 0.02 0.00 -0.01 -0.03 0.03 2 9 0.03 0.06 0.04 0.03 0.03 0.03 0.00 0.01 0.01 3 9 0.05 -0.01 0.06 0.02 0.01 0.02 0.02 -0.00 0.02 4 8 -0.02 -0.10 -0.02 0.02 0.01 0.01 -0.02 -0.03 -0.00 5 1 -0.00 -0.05 -0.20 0.03 -0.09 0.06 -0.02 0.03 -0.08 6 7 0.04 0.01 0.05 0.15 -0.00 -0.00 -0.06 0.01 0.02 7 7 -0.08 0.01 0.00 -0.14 -0.02 -0.07 0.04 0.02 0.04 8 7 0.10 0.01 0.01 0.25 0.02 0.09 -0.09 -0.01 -0.04 9 7 -0.05 0.03 0.08 0.07 -0.02 0.00 -0.02 -0.04 0.04 10 7 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.01 11 6 0.00 0.01 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.04 12 6 -0.09 -0.00 0.01 -0.18 -0.01 -0.08 0.06 0.00 0.05 13 6 0.03 -0.03 -0.06 -0.04 0.02 0.08 0.03 -0.02 -0.08 14 6 0.05 -0.06 -0.09 -0.07 0.02 -0.02 0.06 -0.03 -0.05 15 6 0.00 0.01 0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.00 16 6 -0.01 0.03 0.05 0.01 0.00 -0.01 -0.02 0.01 0.02 17 6 0.07 -0.01 -0.04 -0.01 0.01 0.02 0.04 -0.00 -0.03 18 6 -0.09 -0.04 -0.04 -0.02 -0.01 -0.03 -0.03 -0.01 -0.00 19 6 -0.01 -0.07 -0.10 -0.02 -0.07 -0.01 0.01 -0.01 -0.04 20 6 -0.07 0.04 0.04 0.01 -0.01 0.00 -0.05 0.01 0.03 21 6 0.04 0.26 -0.15 -0.00 -0.01 0.00 0.01 0.10 -0.08 22 6 0.02 0.33 -0.03 -0.03 -0.03 -0.02 0.00 0.12 -0.02 23 6 -0.01 -0.10 0.01 0.01 -0.01 0.01 -0.00 -0.10 0.01 24 6 0.06 -0.08 0.04 -0.12 -0.01 -0.03 0.04 -0.06 0.02 25 6 -0.01 0.04 -0.02 0.01 -0.02 0.01 0.00 -0.06 0.02 26 6 -0.03 0.11 0.05 0.05 -0.06 -0.04 0.05 -0.22 -0.18 27 6 -0.01 -0.02 0.09 -0.01 0.01 -0.07 0.06 0.03 -0.26 28 6 -0.01 -0.04 0.01 0.03 0.02 0.00 -0.01 0.06 -0.02 29 6 0.03 -0.07 -0.05 -0.04 0.05 0.05 -0.06 0.19 0.20 30 6 0.01 0.06 -0.11 0.01 -0.02 0.09 -0.06 -0.06 0.29 31 6 0.00 -0.07 0.02 -0.01 0.06 -0.03 -0.01 0.23 -0.09 32 1 -0.00 -0.00 0.02 -0.06 -0.01 -0.05 0.03 0.01 0.04 33 1 -0.29 0.00 -0.02 -0.67 -0.06 -0.23 0.24 0.03 0.12 34 1 -0.06 0.03 0.07 0.02 0.00 -0.01 -0.06 0.01 0.04 35 1 -0.21 -0.09 0.04 0.01 -0.02 -0.06 -0.10 -0.03 0.05 36 1 0.09 0.30 -0.43 0.16 -0.02 0.08 -0.02 0.11 -0.20 37 1 -0.14 -0.08 0.01 0.25 -0.02 0.05 -0.08 -0.14 -0.06 38 1 0.01 0.13 0.01 -0.03 -0.08 -0.03 0.06 -0.23 -0.12 39 1 0.04 -0.05 0.07 -0.11 0.01 -0.08 0.08 0.06 -0.23 40 1 0.05 -0.07 0.01 -0.13 0.04 0.01 -0.03 0.20 0.16 41 1 0.03 0.10 -0.07 -0.06 -0.04 0.06 -0.04 -0.08 0.27 42 1 -0.07 0.01 -0.10 -0.04 0.01 0.15 0.01 -0.01 -0.12 43 1 0.07 0.07 -0.01 -0.16 -0.00 0.14 0.09 0.01 -0.09 46 47 48 A A A Frequencies -- 670.7887 688.4499 715.5040 Red. masses -- 3.7191 3.5500 4.8243 Frc consts -- 0.9859 0.9913 1.4551 IR Inten -- 1.3618 30.9405 54.9061 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.03 2 9 0.01 0.00 0.00 0.01 0.01 0.01 -0.04 -0.03 -0.04 3 9 -0.00 0.00 0.00 0.01 0.00 0.01 -0.06 -0.03 -0.01 4 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 5 1 0.03 -0.04 -0.03 0.01 -0.02 0.01 -0.02 0.00 -0.00 6 7 0.06 0.00 0.01 -0.23 -0.02 -0.08 -0.00 0.01 0.02 7 7 -0.03 -0.00 -0.01 -0.23 -0.02 -0.07 -0.01 0.01 0.01 8 7 0.08 0.01 0.03 0.09 0.01 0.03 0.02 -0.00 -0.01 9 7 -0.19 -0.02 -0.06 -0.01 -0.00 -0.00 0.04 -0.03 -0.03 10 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 -0.02 -0.00 -0.01 0.25 0.01 0.06 -0.00 0.01 0.02 12 6 -0.06 -0.00 -0.02 0.10 0.00 0.01 -0.01 -0.01 0.01 13 6 -0.07 -0.01 0.00 -0.01 0.01 0.02 0.04 -0.01 -0.06 14 6 -0.03 0.02 -0.01 -0.02 0.00 -0.01 0.03 -0.02 0.02 15 6 -0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.19 0.04 0.27 16 6 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.08 0.05 0.01 17 6 -0.03 0.00 0.03 -0.00 0.00 0.00 -0.08 -0.00 0.07 18 6 0.02 -0.00 -0.01 -0.00 -0.00 -0.01 0.09 0.01 -0.06 19 6 -0.02 -0.00 0.02 -0.01 -0.01 0.00 -0.11 0.03 0.12 20 6 0.04 -0.00 -0.04 0.01 -0.00 -0.01 0.26 -0.03 -0.22 21 6 0.06 -0.02 0.05 0.01 -0.00 0.00 -0.01 0.08 -0.05 22 6 0.06 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.05 -0.06 23 6 -0.05 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.04 0.01 24 6 0.33 0.01 0.08 0.02 0.00 0.00 -0.03 -0.03 -0.03 25 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 26 6 -0.09 -0.03 -0.03 -0.01 -0.00 -0.00 0.01 0.01 0.01 27 6 0.07 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 28 6 -0.09 -0.01 -0.02 -0.01 -0.00 -0.00 0.02 0.01 0.01 29 6 0.05 0.02 0.03 0.00 0.00 0.00 -0.02 0.00 0.02 30 6 -0.09 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.03 31 6 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 32 1 -0.07 -0.01 -0.03 0.80 0.06 0.21 0.01 0.00 0.02 33 1 -0.24 -0.02 -0.07 0.29 0.01 0.05 -0.04 0.00 0.03 34 1 0.06 -0.01 -0.05 0.00 -0.01 -0.01 0.67 0.04 -0.36 35 1 0.06 -0.01 -0.05 0.00 -0.01 -0.01 0.08 0.04 -0.03 36 1 -0.10 -0.02 0.05 0.02 -0.00 0.01 -0.11 0.09 -0.15 37 1 -0.60 0.00 -0.16 -0.03 0.00 -0.01 0.03 -0.05 -0.00 38 1 0.09 -0.01 0.01 0.00 0.00 0.00 -0.00 0.01 0.03 39 1 0.34 0.04 0.05 0.02 0.00 0.00 -0.05 0.01 0.00 40 1 0.32 0.05 0.09 0.02 0.00 0.00 -0.05 -0.00 0.01 41 1 0.10 0.01 0.04 0.00 0.00 0.00 -0.00 0.01 0.04 42 1 -0.04 -0.02 0.06 -0.01 0.01 0.07 0.05 -0.01 -0.06 43 1 -0.13 -0.03 0.02 -0.04 -0.01 0.03 0.06 -0.00 -0.06 49 50 51 A A A Frequencies -- 732.0793 746.8705 749.2142 Red. masses -- 6.8630 5.3098 4.0689 Frc consts -- 2.1671 1.7451 1.3457 IR Inten -- 94.8940 107.7410 40.0774 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.01 -0.02 2 9 -0.10 -0.06 -0.12 0.02 0.01 0.03 -0.01 -0.00 -0.01 3 9 -0.16 -0.15 -0.15 0.08 0.07 0.08 -0.04 -0.04 -0.04 4 8 0.01 -0.05 -0.04 -0.02 -0.05 -0.05 0.01 0.03 0.03 5 1 0.05 -0.14 -0.14 -0.03 -0.00 -0.02 0.01 0.00 0.02 6 7 0.01 -0.02 -0.06 0.02 -0.02 -0.08 -0.01 0.01 0.05 7 7 0.01 -0.02 -0.05 0.05 -0.03 -0.05 -0.02 0.02 0.03 8 7 -0.01 0.01 0.05 -0.11 0.01 0.04 0.05 -0.01 -0.03 9 7 0.01 -0.07 -0.09 0.03 -0.07 -0.08 0.02 0.04 0.06 10 7 0.01 -0.01 -0.04 -0.00 -0.02 -0.04 -0.03 0.01 0.02 11 6 0.02 -0.03 -0.06 0.01 -0.03 -0.07 -0.01 0.02 0.04 12 6 0.02 0.03 -0.04 0.03 0.03 -0.05 -0.01 -0.02 0.03 13 6 -0.16 0.00 0.17 0.05 0.06 0.27 -0.00 -0.03 -0.15 14 6 -0.03 -0.03 0.08 -0.01 -0.04 0.12 0.00 0.02 -0.07 15 6 0.24 0.12 0.03 -0.07 -0.09 0.01 0.02 0.05 0.01 16 6 0.10 0.23 0.15 -0.04 -0.12 -0.05 0.02 0.07 0.03 17 6 0.01 -0.03 -0.01 0.00 0.02 0.00 -0.00 -0.01 -0.00 18 6 0.07 -0.01 0.10 -0.04 0.03 -0.05 0.02 -0.02 0.02 19 6 0.10 -0.02 0.04 -0.04 0.07 -0.03 0.02 -0.04 0.02 20 6 -0.02 0.04 0.13 -0.03 -0.02 -0.07 0.02 0.01 0.03 21 6 0.01 0.15 -0.01 -0.00 0.13 0.01 -0.02 -0.07 -0.02 22 6 0.04 0.03 -0.09 0.05 0.01 -0.07 -0.00 0.00 0.05 23 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.03 0.01 -0.00 24 6 0.02 -0.03 -0.05 -0.04 -0.02 -0.07 -0.12 0.01 0.01 25 6 0.02 -0.01 -0.02 0.18 0.01 0.00 0.23 0.03 0.07 26 6 -0.02 0.03 0.02 -0.08 0.03 0.01 -0.09 -0.03 -0.03 27 6 -0.00 0.03 0.03 0.08 0.04 0.04 0.13 -0.01 0.01 28 6 -0.02 0.01 0.01 -0.17 -0.01 -0.02 -0.23 -0.03 -0.06 29 6 -0.00 -0.00 0.04 0.08 -0.00 0.06 0.12 0.02 0.00 30 6 -0.02 -0.02 0.04 -0.09 -0.04 0.03 -0.10 0.01 -0.05 31 6 0.01 -0.01 -0.03 0.06 -0.01 -0.02 0.06 0.01 0.03 32 1 0.02 -0.01 -0.06 -0.02 -0.00 -0.07 0.01 0.00 0.04 33 1 0.03 -0.01 -0.09 0.17 -0.01 -0.09 -0.08 0.01 0.06 34 1 0.11 0.23 0.39 -0.10 -0.12 -0.18 0.08 0.07 0.08 35 1 0.10 0.10 0.16 -0.07 -0.05 -0.08 0.03 0.02 0.05 36 1 0.14 0.15 0.00 0.17 0.13 -0.01 -0.06 -0.07 -0.00 37 1 -0.01 -0.05 0.00 0.26 -0.05 0.04 0.39 0.02 0.11 38 1 -0.03 0.02 0.07 -0.31 -0.00 0.02 -0.40 -0.06 -0.13 39 1 0.01 0.03 0.03 0.18 0.05 0.06 0.24 0.01 0.04 40 1 0.02 0.00 0.04 0.19 0.01 0.07 0.25 0.03 0.04 41 1 -0.03 0.01 0.07 -0.29 -0.02 0.02 -0.38 -0.05 -0.13 42 1 -0.29 0.04 0.13 -0.05 0.10 0.19 0.06 -0.05 -0.12 43 1 -0.08 0.11 0.20 0.14 0.12 0.25 -0.05 -0.06 -0.14 52 53 54 A A A Frequencies -- 786.7787 807.3316 829.5058 Red. masses -- 6.9623 4.1896 1.5038 Frc consts -- 2.5393 1.6089 0.6097 IR Inten -- 13.8694 252.3421 88.5130 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.02 -0.00 0.03 0.01 0.01 0.00 -0.00 2 9 0.01 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.01 0.04 0.03 0.03 -0.00 -0.00 -0.00 4 8 0.00 0.04 0.02 0.01 -0.06 -0.07 -0.00 -0.01 -0.01 5 1 0.01 0.02 0.01 0.01 -0.05 -0.10 0.00 -0.04 -0.01 6 7 -0.01 0.01 0.02 -0.02 0.02 0.07 -0.00 0.00 0.01 7 7 -0.01 0.01 0.01 -0.03 0.04 0.01 -0.00 0.01 0.00 8 7 0.03 -0.00 -0.02 0.10 -0.01 -0.04 0.01 -0.00 -0.01 9 7 -0.01 0.15 0.04 0.05 -0.10 -0.07 -0.02 -0.01 -0.01 10 7 0.04 -0.06 -0.18 0.00 -0.00 -0.01 0.01 -0.00 -0.00 11 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.00 0.00 0.01 12 6 -0.00 -0.01 0.01 -0.00 -0.01 0.05 -0.00 -0.00 0.01 13 6 0.01 -0.01 -0.08 -0.05 -0.12 -0.20 0.02 -0.00 -0.02 14 6 -0.01 0.01 -0.01 0.02 -0.01 0.14 -0.01 0.00 0.01 15 6 0.00 0.01 -0.03 0.08 -0.08 0.04 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.02 0.06 -0.05 -0.01 0.01 0.00 -0.01 17 6 -0.00 -0.00 0.00 0.00 0.02 0.03 -0.00 0.00 0.00 18 6 -0.00 -0.01 0.01 -0.05 0.04 -0.02 -0.00 -0.00 0.00 19 6 0.01 -0.01 0.00 -0.01 0.09 -0.03 -0.00 0.00 0.00 20 6 -0.00 0.00 0.01 -0.06 -0.03 -0.02 0.00 -0.00 0.00 21 6 -0.01 -0.13 0.04 -0.01 0.21 0.18 -0.03 0.02 0.01 22 6 -0.02 0.03 0.10 -0.03 -0.10 -0.05 0.04 -0.01 0.01 23 6 0.01 -0.09 -0.05 0.03 0.06 0.02 -0.16 0.01 -0.03 24 6 0.03 -0.04 -0.13 -0.04 0.03 -0.03 0.08 0.00 0.02 25 6 0.05 -0.07 -0.19 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 26 6 -0.03 0.31 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 27 6 -0.02 0.25 -0.02 0.00 0.02 0.01 -0.03 0.00 -0.01 28 6 -0.04 0.04 0.12 -0.01 0.00 0.00 0.05 0.01 0.01 29 6 -0.01 -0.21 0.14 0.01 -0.02 0.01 -0.03 -0.01 -0.01 30 6 -0.02 -0.22 0.19 0.00 -0.02 0.01 -0.02 -0.01 -0.00 31 6 0.04 -0.05 -0.13 0.01 -0.01 -0.00 -0.02 -0.00 -0.01 32 1 0.00 0.00 0.02 0.01 -0.02 0.03 0.00 -0.00 0.00 33 1 -0.05 -0.00 0.03 -0.21 0.02 0.07 -0.01 0.00 0.01 34 1 -0.10 -0.00 0.06 -0.37 -0.04 0.19 -0.04 0.00 0.03 35 1 0.04 -0.00 -0.02 0.04 -0.01 -0.15 0.01 -0.00 -0.01 36 1 -0.07 -0.13 0.04 -0.42 0.21 0.25 0.07 0.02 0.05 37 1 -0.01 -0.02 0.05 -0.12 0.06 -0.03 0.86 0.01 0.24 38 1 -0.10 0.27 0.27 -0.06 -0.00 0.03 0.19 0.03 0.04 39 1 0.01 0.11 -0.15 -0.03 0.01 0.00 0.12 0.01 0.02 40 1 0.02 -0.19 -0.03 -0.02 -0.02 -0.02 0.16 0.01 0.03 41 1 -0.11 0.04 0.41 -0.05 -0.02 0.01 0.22 0.02 0.05 42 1 0.06 -0.03 -0.06 -0.15 -0.08 -0.28 0.02 -0.00 -0.04 43 1 -0.02 -0.05 -0.09 0.10 0.03 -0.18 0.03 0.00 -0.02 55 56 57 A A A Frequencies -- 843.4136 848.1598 850.2809 Red. masses -- 1.6650 1.3473 4.1059 Frc consts -- 0.6978 0.5710 1.7490 IR Inten -- 67.0065 97.3163 1325.2507 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.05 2 9 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.06 -0.03 -0.06 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.04 0.03 0.04 4 8 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.17 0.03 5 1 -0.01 0.06 0.02 -0.00 -0.04 0.00 0.01 0.27 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 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 0.01 0.06 0.02 10 7 0.00 -0.00 -0.00 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 0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 13 6 -0.06 -0.03 -0.01 0.03 0.01 -0.00 -0.17 -0.06 0.02 14 6 0.04 -0.01 0.00 -0.02 0.01 0.00 0.10 -0.05 -0.03 15 6 0.06 -0.02 -0.05 -0.01 0.02 -0.02 0.09 -0.11 0.14 16 6 -0.14 -0.02 0.11 -0.01 0.00 -0.01 0.07 -0.03 0.07 17 6 0.06 0.00 -0.05 -0.01 -0.01 -0.00 0.06 0.04 0.02 18 6 0.01 0.03 -0.03 0.01 -0.01 0.00 -0.10 0.08 -0.03 19 6 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.08 -0.03 20 6 -0.02 -0.00 0.01 0.01 0.01 0.01 -0.05 -0.10 -0.05 21 6 0.00 0.02 0.03 -0.01 0.02 0.01 0.03 -0.13 -0.06 22 6 -0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.05 -0.01 23 6 -0.01 0.02 0.02 0.01 0.01 0.03 0.00 -0.09 -0.13 24 6 -0.00 0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.05 25 6 0.00 0.00 -0.00 0.03 0.00 0.01 0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.09 -0.01 -0.02 -0.04 -0.04 0.01 27 6 -0.00 0.01 -0.01 -0.08 -0.00 -0.02 -0.05 -0.04 0.03 28 6 0.00 0.00 0.00 0.02 0.00 0.01 0.02 -0.00 -0.01 29 6 -0.00 -0.02 0.00 0.06 -0.00 0.01 0.02 0.05 0.01 30 6 -0.00 -0.02 0.01 0.05 -0.00 0.01 0.02 0.05 -0.01 31 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 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 -0.01 0.01 -0.00 0.01 -0.07 0.00 -0.03 34 1 0.73 -0.05 -0.56 0.02 0.00 -0.01 -0.10 -0.02 0.05 35 1 -0.18 0.03 0.16 -0.01 -0.00 0.04 0.08 0.02 -0.26 36 1 -0.08 0.02 0.05 0.04 0.02 0.03 -0.23 -0.11 -0.23 37 1 0.05 0.03 0.05 -0.06 0.03 0.03 0.26 -0.16 -0.16 38 1 0.00 0.01 0.01 0.57 0.07 0.13 0.29 0.00 0.05 39 1 0.01 0.00 -0.02 0.56 0.06 0.11 0.26 0.02 0.12 40 1 0.02 -0.01 -0.01 -0.37 -0.05 -0.09 -0.18 0.03 0.01 41 1 0.01 -0.01 0.01 -0.36 -0.04 -0.07 -0.15 0.03 -0.05 42 1 -0.11 -0.02 -0.02 0.04 0.01 -0.01 -0.29 -0.03 0.06 43 1 -0.01 0.02 0.01 0.02 0.00 -0.01 -0.15 0.00 0.05 58 59 60 A A A Frequencies -- 869.9031 873.1061 881.4970 Red. masses -- 1.7437 1.4829 1.7974 Frc consts -- 0.7774 0.6660 0.8229 IR Inten -- 33.5504 30.6902 382.9527 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.03 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 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.04 0.01 5 1 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.12 -0.04 6 7 0.00 -0.00 -0.00 0.05 0.01 0.02 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.00 0.00 0.05 0.00 0.01 0.00 -0.00 0.01 9 7 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 10 7 0.01 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 -0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 -0.00 -0.18 -0.01 -0.05 -0.00 0.01 -0.00 13 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.07 -0.04 0.02 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.07 -0.03 -0.00 15 6 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.03 -0.04 17 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.01 0.07 18 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.13 0.01 -0.11 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.02 21 6 0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.01 -0.02 22 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 23 6 0.06 -0.01 0.02 -0.00 0.01 -0.00 -0.02 0.02 0.06 24 6 -0.10 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.03 25 6 0.13 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 26 6 -0.06 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 27 6 -0.04 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 28 6 0.09 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.10 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.00 30 6 -0.09 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.02 0.00 31 6 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 0.00 -0.00 0.15 0.00 0.04 -0.00 -0.01 -0.01 33 1 0.00 0.00 -0.00 0.94 0.05 0.22 0.02 0.01 0.00 34 1 -0.01 -0.00 0.00 0.03 -0.00 -0.02 -0.23 -0.02 0.12 35 1 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.62 0.02 0.63 36 1 -0.02 -0.00 -0.01 -0.04 0.01 0.01 -0.08 -0.00 -0.09 37 1 -0.25 -0.01 -0.06 0.01 0.01 0.00 0.02 0.05 0.12 38 1 0.26 0.03 0.06 0.00 0.00 0.00 -0.01 0.01 -0.00 39 1 0.30 0.03 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.03 40 1 0.63 0.07 0.14 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 41 1 0.51 0.05 0.11 -0.00 -0.00 0.00 -0.00 -0.02 0.00 42 1 -0.01 -0.00 0.00 -0.03 -0.00 -0.02 -0.17 -0.01 -0.01 43 1 -0.00 0.00 0.00 -0.02 0.01 0.02 0.01 0.05 0.05 61 62 63 A A A Frequencies -- 897.6770 898.6170 909.7972 Red. masses -- 2.7881 1.4747 2.2573 Frc consts -- 1.3237 0.7016 1.1008 IR Inten -- 242.8875 26.4509 111.1888 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.07 0.00 -0.00 -0.02 0.01 -0.00 -0.02 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.02 -0.04 3 9 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 4 8 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.07 0.00 5 1 -0.01 0.16 -0.02 -0.01 0.04 -0.00 0.05 -0.15 0.04 6 7 -0.01 -0.01 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.02 7 7 -0.01 -0.01 -0.01 0.03 -0.00 0.01 -0.00 0.02 -0.01 8 7 -0.02 0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.01 9 7 0.00 -0.08 0.04 0.00 -0.02 0.01 -0.03 -0.06 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.07 -0.01 0.01 -0.17 -0.01 -0.05 -0.00 0.01 0.01 12 6 -0.00 0.02 -0.01 0.03 0.01 0.00 0.00 -0.02 0.01 13 6 -0.07 -0.02 0.05 -0.01 0.00 0.01 0.05 -0.01 -0.03 14 6 0.10 -0.03 -0.05 0.02 -0.01 -0.01 -0.09 -0.02 0.01 15 6 -0.04 0.01 0.03 -0.01 0.00 0.01 0.06 -0.06 0.06 16 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.05 -0.02 0.06 17 6 0.02 -0.00 -0.03 0.00 -0.00 -0.00 0.03 0.02 0.04 18 6 -0.07 -0.00 0.07 -0.01 0.00 0.01 -0.03 0.06 -0.04 19 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 20 6 0.03 0.01 -0.02 0.01 0.00 -0.00 -0.03 -0.05 -0.02 21 6 0.07 0.01 -0.06 0.01 0.00 -0.01 -0.14 -0.01 -0.09 22 6 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.06 0.01 0.01 23 6 -0.05 0.09 0.16 -0.01 0.02 0.03 0.01 0.05 0.05 24 6 -0.04 0.01 0.12 -0.01 0.00 0.03 -0.01 0.01 0.06 25 6 -0.01 0.02 0.04 -0.00 0.00 0.01 -0.01 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.01 -0.01 -0.00 0.02 -0.01 27 6 0.01 0.06 -0.08 0.00 0.01 -0.02 0.01 0.03 -0.03 28 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.02 -0.00 0.01 -0.04 -0.01 30 6 0.00 -0.06 0.01 0.00 -0.01 0.00 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 -0.35 -0.03 -0.11 0.91 0.07 0.25 -0.01 -0.01 -0.01 33 1 0.04 0.01 -0.01 -0.16 -0.01 -0.05 -0.02 -0.01 0.01 34 1 -0.10 -0.00 0.05 -0.02 -0.00 0.01 0.06 -0.02 0.05 35 1 0.43 -0.01 -0.43 0.08 -0.00 -0.08 -0.07 0.04 -0.03 36 1 -0.27 0.04 -0.22 -0.05 0.01 -0.05 0.88 -0.05 0.04 37 1 0.00 0.17 0.28 -0.00 0.03 0.06 -0.21 0.07 0.02 38 1 -0.01 0.05 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 39 1 0.02 0.00 -0.13 0.00 0.00 -0.03 -0.01 0.00 -0.06 40 1 0.02 -0.08 -0.09 0.00 -0.02 -0.02 0.01 -0.04 -0.04 41 1 0.00 -0.07 0.01 0.00 -0.01 0.00 -0.00 -0.03 0.00 42 1 -0.17 -0.00 0.06 -0.02 0.00 0.03 0.04 0.00 -0.08 43 1 -0.04 0.04 0.09 -0.01 -0.00 0.01 0.05 -0.00 -0.02 64 65 66 A A A Frequencies -- 919.7549 942.0754 971.5471 Red. masses -- 2.9936 4.6678 6.2884 Frc consts -- 1.4921 2.4408 3.4972 IR Inten -- 514.1442 576.3265 8.1103 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.02 0.01 -0.09 0.00 0.00 -0.01 2 9 -0.03 -0.02 -0.04 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 3 9 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.04 -0.14 0.00 -0.02 -0.05 -0.01 -0.01 -0.02 0.00 5 1 -0.08 -0.02 0.05 -0.02 -0.01 -0.04 0.01 -0.09 0.00 6 7 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.09 0.36 0.24 7 7 -0.00 -0.08 0.05 -0.00 -0.03 0.02 0.06 -0.12 -0.19 8 7 -0.02 0.04 0.00 0.01 0.02 -0.00 -0.02 -0.17 0.04 9 7 -0.01 -0.05 0.05 0.02 0.19 -0.08 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 0.00 0.01 0.06 0.10 -0.27 12 6 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.13 0.17 13 6 -0.00 0.21 -0.02 -0.02 0.09 -0.04 0.02 -0.01 0.06 14 6 -0.01 0.10 -0.13 -0.01 0.03 0.05 -0.04 0.04 -0.05 15 6 0.07 -0.06 0.06 0.03 -0.02 0.01 0.01 -0.01 0.01 16 6 0.06 -0.01 0.06 0.03 -0.09 0.05 0.02 -0.01 0.02 17 6 0.03 0.02 0.04 0.04 0.02 0.04 0.01 0.01 0.01 18 6 -0.00 0.05 -0.06 -0.04 0.09 -0.03 -0.01 0.02 -0.01 19 6 0.00 0.02 -0.00 0.00 0.03 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.06 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 21 6 0.06 0.01 0.02 0.01 -0.00 0.00 0.05 -0.01 0.01 22 6 -0.02 -0.02 -0.02 -0.01 0.01 0.03 -0.01 -0.00 -0.01 23 6 0.01 0.06 -0.05 -0.08 -0.22 0.33 -0.01 -0.01 0.02 24 6 -0.02 0.02 0.06 0.03 -0.03 -0.12 -0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.01 -0.02 -0.07 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.00 0.03 -0.03 0.00 -0.06 0.06 0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 29 6 0.01 -0.05 -0.01 -0.01 0.08 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.02 0.01 -0.00 0.03 -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 -0.06 0.09 0.04 -0.03 0.04 0.03 0.15 -0.18 -0.40 33 1 0.02 -0.04 -0.05 0.03 -0.02 -0.01 0.05 -0.43 -0.28 34 1 0.02 -0.00 0.09 0.02 -0.09 0.04 0.02 -0.01 0.04 35 1 -0.22 0.03 0.13 0.03 0.09 -0.10 -0.03 0.02 0.01 36 1 -0.26 0.02 0.02 -0.03 -0.00 0.01 -0.19 0.00 -0.02 37 1 0.07 0.01 -0.11 -0.18 0.01 0.67 0.01 -0.01 0.03 38 1 0.01 0.03 -0.02 -0.01 -0.06 0.10 -0.00 0.00 0.00 39 1 0.02 0.01 -0.05 -0.06 -0.03 0.09 0.00 0.00 -0.00 40 1 0.02 -0.04 -0.04 -0.04 0.08 0.06 0.00 -0.00 -0.00 41 1 0.00 -0.02 0.01 0.00 0.04 -0.01 -0.00 -0.00 -0.00 42 1 0.46 0.03 0.37 0.21 -0.00 0.16 0.06 -0.01 -0.07 43 1 -0.41 -0.30 -0.16 -0.18 -0.16 -0.14 -0.07 0.03 0.17 67 68 69 A A A Frequencies -- 986.1338 990.6892 1002.6472 Red. masses -- 1.3433 2.6796 1.3665 Frc consts -- 0.7696 1.5495 0.8094 IR Inten -- 0.8504 214.1083 1.4699 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 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.01 -0.05 -0.01 -0.00 0.00 -0.00 5 1 0.00 -0.01 -0.00 -0.12 0.51 0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.01 0.06 0.02 -0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.10 0.02 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.00 -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 0.01 0.01 -0.04 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.14 0.06 -0.06 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.22 -0.01 0.09 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.02 0.02 -0.01 -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 -0.02 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.03 0.04 0.01 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.14 0.02 -0.02 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 0.04 -0.01 0.03 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 24 6 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.03 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 26 6 0.11 0.01 0.02 0.00 0.00 0.00 0.05 0.01 0.01 27 6 -0.11 -0.01 -0.02 -0.00 -0.01 0.01 -0.05 -0.01 -0.01 28 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.04 -0.00 -0.01 -0.00 0.01 0.00 0.11 0.01 0.02 30 6 0.04 0.01 0.01 0.00 0.00 0.00 -0.12 -0.02 -0.02 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 0.07 -0.01 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.04 -0.04 -0.03 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.12 0.00 -0.10 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.09 -0.03 -0.06 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 0.55 -0.02 0.15 -0.00 -0.00 -0.01 37 1 -0.01 0.00 0.01 -0.03 0.00 -0.07 -0.01 -0.00 -0.01 38 1 -0.60 -0.07 -0.13 -0.02 -0.00 -0.01 -0.26 -0.03 -0.06 39 1 0.64 0.07 0.14 0.02 -0.00 0.01 0.28 0.02 0.06 40 1 0.26 0.03 0.06 0.00 0.01 0.01 -0.59 -0.06 -0.13 41 1 -0.29 -0.03 -0.06 -0.01 0.00 -0.00 0.65 0.06 0.13 42 1 0.00 0.00 -0.00 0.09 -0.04 0.25 0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.21 -0.18 -0.22 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1013.5762 1018.0476 1029.3052 Red. masses -- 3.8140 5.4494 4.1404 Frc consts -- 2.3086 3.3276 2.5845 IR Inten -- 539.2945 1404.9849 69.3424 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.01 0.01 -0.03 -0.00 -0.00 -0.00 2 9 -0.00 -0.01 -0.00 0.04 0.03 0.04 0.01 0.01 0.01 3 9 -0.02 -0.02 -0.02 0.05 0.04 0.04 0.01 0.00 0.00 4 8 0.00 0.11 -0.01 0.01 0.09 -0.00 0.00 0.00 -0.00 5 1 0.07 -0.12 -0.07 0.03 -0.10 0.12 -0.04 0.16 0.00 6 7 -0.00 0.04 0.01 -0.00 0.03 0.00 -0.01 -0.06 0.04 7 7 -0.00 -0.15 0.05 -0.00 -0.13 0.04 0.01 0.32 -0.09 8 7 0.03 0.05 -0.01 0.01 0.04 -0.01 0.01 -0.05 -0.02 9 7 0.02 -0.10 -0.03 0.01 0.00 -0.02 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 -0.03 0.01 -0.00 -0.03 -0.03 0.05 0.09 12 6 -0.01 0.02 0.01 -0.01 0.04 0.01 0.03 -0.28 -0.03 13 6 0.02 0.08 -0.08 0.04 0.05 -0.04 -0.04 0.12 0.00 14 6 -0.13 -0.16 0.25 -0.09 -0.11 0.02 -0.00 -0.04 0.13 15 6 -0.00 0.05 -0.08 0.08 -0.16 0.07 0.02 -0.02 -0.01 16 6 -0.01 -0.09 0.02 -0.05 0.32 -0.06 -0.02 0.04 -0.02 17 6 0.02 0.01 0.01 -0.09 -0.03 -0.09 -0.02 -0.01 -0.02 18 6 -0.01 0.06 -0.02 0.10 -0.24 0.09 0.02 -0.04 0.02 19 6 0.00 -0.02 0.00 -0.01 0.13 -0.02 -0.00 0.03 -0.01 20 6 0.03 0.07 0.04 -0.13 -0.16 -0.10 -0.02 -0.01 -0.01 21 6 0.09 -0.07 -0.05 0.02 0.01 0.02 0.03 -0.04 -0.03 22 6 -0.02 0.09 -0.01 -0.01 -0.00 -0.01 -0.01 0.05 -0.00 23 6 0.00 0.09 -0.04 -0.02 -0.06 0.09 -0.00 0.03 0.00 24 6 -0.00 -0.04 0.01 0.00 0.03 -0.01 -0.00 -0.01 0.00 25 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 -0.00 -0.00 0.00 27 6 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.01 0.01 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.01 -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 -0.04 0.16 0.04 -0.03 0.14 0.03 0.03 -0.33 -0.08 33 1 -0.00 0.03 0.01 -0.01 0.05 0.02 0.08 -0.44 -0.24 34 1 0.08 -0.10 0.01 -0.02 0.33 -0.26 -0.02 0.04 -0.09 35 1 -0.01 0.11 0.02 -0.09 -0.46 0.11 -0.01 -0.08 0.03 36 1 -0.28 -0.00 -0.61 -0.05 0.03 -0.17 -0.05 -0.01 -0.30 37 1 0.05 0.11 -0.01 -0.05 0.01 0.19 0.00 0.06 0.04 38 1 0.02 0.01 -0.01 -0.03 -0.04 0.07 -0.00 -0.00 0.01 39 1 -0.01 -0.02 -0.01 0.00 0.05 0.02 0.00 -0.00 -0.00 40 1 0.01 0.02 0.01 -0.01 -0.03 0.01 0.00 0.00 0.01 41 1 -0.01 -0.02 -0.02 -0.00 0.04 0.02 -0.00 -0.00 -0.00 42 1 0.17 0.00 0.18 0.06 0.02 0.12 0.23 0.02 0.25 43 1 0.03 -0.20 -0.33 -0.00 -0.14 -0.18 -0.28 -0.15 -0.05 73 74 75 A A A Frequencies -- 1031.7445 1080.9072 1130.3008 Red. masses -- 2.9231 2.5610 3.0401 Frc consts -- 1.8333 1.7630 2.2883 IR Inten -- 13.4744 48.0290 78.2365 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 -0.05 -0.04 -0.04 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.05 0.01 5 1 0.00 -0.01 0.01 -0.00 0.00 0.01 0.02 -0.11 0.08 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 8 7 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.02 9 7 -0.00 -0.02 0.01 -0.01 -0.12 0.04 -0.00 0.01 0.01 10 7 -0.00 0.00 0.01 0.00 -0.01 -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 0.01 12 6 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.04 -0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 0.01 14 6 -0.00 -0.00 -0.02 0.02 0.01 -0.09 -0.03 -0.10 -0.09 15 6 0.01 -0.02 0.01 0.00 -0.01 0.01 0.05 -0.08 0.07 16 6 -0.00 0.02 -0.00 0.01 0.02 0.00 -0.05 -0.02 -0.05 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 0.02 18 6 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.08 -0.05 -0.09 19 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.10 -0.01 20 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.21 0.10 0.21 21 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.00 0.04 0.03 22 6 -0.00 -0.00 0.01 -0.02 0.05 0.08 0.00 -0.02 -0.00 23 6 -0.00 0.03 0.01 0.01 0.15 -0.04 0.00 0.00 -0.00 24 6 0.00 -0.01 -0.00 0.02 -0.12 -0.08 0.00 -0.00 -0.00 25 6 0.01 -0.01 -0.02 0.05 -0.08 -0.16 0.00 -0.00 -0.00 26 6 -0.01 0.20 -0.05 0.00 -0.03 0.01 0.00 -0.00 -0.00 27 6 0.00 -0.18 0.09 -0.01 -0.02 0.05 -0.00 0.00 0.00 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 -0.00 0.00 0.00 29 6 -0.02 0.20 -0.04 -0.02 0.08 0.05 -0.00 -0.00 0.00 30 6 0.00 -0.18 0.09 0.00 0.06 -0.05 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.07 -0.05 34 1 -0.00 0.03 -0.01 -0.00 0.02 0.01 -0.28 -0.01 -0.41 35 1 -0.00 -0.04 0.00 0.00 -0.02 -0.02 -0.29 -0.56 -0.27 36 1 0.00 0.00 -0.00 0.02 -0.02 0.03 -0.05 0.02 0.22 37 1 -0.01 0.05 0.04 -0.14 0.60 0.53 0.01 -0.02 -0.03 38 1 0.05 0.26 -0.36 -0.06 -0.09 0.28 0.00 -0.00 -0.01 39 1 0.07 -0.44 -0.10 -0.01 -0.02 0.06 -0.00 0.01 0.01 40 1 0.06 0.27 -0.34 -0.06 0.06 0.24 -0.00 -0.00 0.00 41 1 0.05 -0.45 -0.12 -0.02 0.18 0.04 -0.00 0.01 0.01 42 1 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.03 0.03 0.13 43 1 -0.00 0.00 0.01 -0.03 0.02 0.06 0.03 -0.02 -0.04 76 77 78 A A A Frequencies -- 1144.7414 1150.7103 1157.2738 Red. masses -- 1.4199 2.1745 2.0129 Frc consts -- 1.0963 1.6965 1.5884 IR Inten -- 6.2956 123.5261 77.9829 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 -0.01 -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 0.00 -0.01 -0.00 0.01 -0.07 -0.01 -0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 -0.06 0.19 0.03 -0.00 0.00 0.00 6 7 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.01 -0.12 0.00 7 7 0.00 0.00 -0.00 0.00 0.02 -0.03 0.01 -0.01 -0.03 8 7 0.00 -0.01 0.00 0.00 -0.09 0.07 0.01 -0.02 -0.05 9 7 0.00 0.03 -0.01 0.00 -0.03 -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 0.01 -0.02 -0.02 0.01 0.20 -0.10 12 6 -0.00 0.01 0.00 -0.01 0.12 0.01 -0.02 -0.10 0.08 13 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.03 -0.01 0.00 0.04 14 6 -0.01 0.01 0.02 -0.03 0.15 0.11 0.00 0.01 0.00 15 6 0.01 -0.00 0.00 0.04 -0.02 0.02 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.03 0.03 0.03 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.03 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.00 -0.01 0.02 -0.08 -0.05 0.00 -0.01 -0.00 22 6 0.01 -0.01 -0.02 -0.00 0.06 -0.01 0.00 0.01 -0.00 23 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 25 6 -0.01 -0.04 0.06 -0.00 0.01 0.01 -0.00 0.00 0.00 26 6 -0.02 0.06 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.02 0.02 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 -0.05 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 29 6 -0.02 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.00 -0.00 30 6 0.02 0.00 -0.08 -0.00 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 0.02 -0.05 -0.03 -0.07 0.69 0.09 33 1 -0.00 0.02 0.01 -0.05 0.22 0.14 -0.15 0.21 0.59 34 1 -0.02 0.00 -0.04 -0.23 0.03 -0.36 -0.02 0.00 -0.03 35 1 -0.01 -0.03 -0.01 -0.09 -0.26 -0.07 -0.00 -0.02 -0.00 36 1 -0.01 -0.00 0.00 0.01 -0.07 -0.23 -0.00 -0.01 -0.01 37 1 -0.00 0.00 0.01 -0.01 0.03 0.05 -0.00 0.01 0.01 38 1 -0.07 0.02 0.35 0.01 0.00 -0.04 0.00 0.00 -0.00 39 1 0.10 -0.27 -0.34 -0.01 0.03 0.03 -0.00 0.00 0.00 40 1 -0.11 -0.04 0.52 0.02 0.00 -0.08 0.00 0.00 -0.01 41 1 0.13 -0.40 -0.41 -0.01 0.03 0.04 -0.00 0.00 0.00 42 1 0.02 -0.01 -0.03 0.36 -0.08 -0.45 -0.03 0.01 0.04 43 1 -0.01 0.01 0.01 -0.23 0.08 0.23 -0.02 0.03 0.07 79 80 81 A A A Frequencies -- 1177.3155 1203.2897 1220.9221 Red. masses -- 3.4195 1.5444 2.0069 Frc consts -- 2.7926 1.3175 1.7626 IR Inten -- 108.1445 5.2105 31.8661 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 -0.01 2 9 -0.08 -0.07 -0.08 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 0.01 0.00 0.01 0.00 0.00 -0.00 0.01 0.02 0.00 5 1 0.00 -0.01 0.05 -0.00 0.00 -0.00 -0.03 0.21 -0.04 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.03 7 7 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.00 8 7 0.00 0.05 -0.03 -0.00 -0.00 0.00 -0.01 -0.07 0.03 9 7 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.02 -0.06 0.01 -0.01 -0.03 11 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.02 12 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.02 13 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.03 -0.01 14 6 0.02 -0.02 -0.01 -0.00 -0.00 0.01 0.02 -0.11 -0.01 15 6 -0.06 0.07 -0.06 -0.00 0.00 -0.00 -0.09 -0.01 -0.09 16 6 -0.01 0.04 -0.00 0.00 -0.00 0.00 0.03 0.04 0.02 17 6 0.19 0.19 0.21 -0.00 0.00 -0.00 0.03 0.05 0.03 18 6 0.09 -0.03 0.10 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 19 6 -0.03 -0.14 -0.02 0.00 0.00 0.00 0.05 0.01 0.05 20 6 -0.08 0.03 -0.09 0.00 0.00 0.00 -0.00 -0.04 0.00 21 6 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.00 0.05 0.02 22 6 -0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.05 0.03 23 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.04 0.04 24 6 -0.00 -0.00 0.00 -0.01 0.01 0.03 -0.00 0.00 0.02 25 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.06 26 6 0.00 -0.00 -0.00 -0.00 -0.05 0.03 0.01 -0.03 -0.04 27 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.05 28 6 -0.00 0.00 0.00 -0.04 0.05 0.17 -0.02 0.03 0.08 29 6 -0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 0.02 0.04 30 6 0.00 0.00 -0.00 0.00 0.05 -0.03 0.01 -0.01 -0.05 31 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.00 -0.00 -0.01 32 1 -0.01 0.01 0.02 0.00 0.00 -0.00 0.03 -0.10 -0.06 33 1 0.03 -0.10 -0.09 -0.00 0.00 0.00 -0.06 0.15 0.19 34 1 -0.41 0.08 -0.58 0.00 -0.00 0.00 0.26 0.03 0.37 35 1 -0.03 -0.39 -0.03 -0.00 -0.00 -0.00 -0.18 -0.37 -0.14 36 1 0.01 0.01 0.04 0.00 0.01 -0.03 0.04 0.07 -0.12 37 1 0.00 -0.01 -0.01 0.03 -0.08 -0.10 0.07 -0.18 -0.25 38 1 -0.00 -0.00 0.00 -0.06 -0.10 0.32 0.05 -0.00 -0.22 39 1 0.00 -0.00 0.00 0.14 -0.52 -0.41 -0.04 0.11 0.13 40 1 -0.00 0.00 0.00 0.10 0.13 -0.52 -0.04 -0.00 0.18 41 1 -0.00 0.01 0.00 -0.05 0.24 0.11 0.05 -0.14 -0.17 42 1 -0.21 0.03 0.17 0.01 -0.00 -0.01 0.24 -0.02 -0.09 43 1 0.15 -0.01 -0.11 -0.01 -0.00 0.00 -0.17 -0.02 0.08 82 83 84 A A A Frequencies -- 1224.4663 1230.1668 1232.5446 Red. masses -- 1.9829 1.6434 2.5494 Frc consts -- 1.7517 1.4653 2.2819 IR Inten -- 145.6141 8.1954 309.4079 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 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 8 -0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 5 1 0.02 -0.16 0.04 0.01 -0.06 0.03 0.01 -0.03 0.02 6 7 -0.00 -0.00 0.01 0.01 0.07 -0.07 -0.00 -0.07 0.02 7 7 0.00 -0.00 -0.00 -0.02 0.03 0.06 0.02 0.02 -0.09 8 7 -0.00 0.01 0.00 0.02 -0.06 -0.06 -0.04 -0.04 0.13 9 7 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.08 0.05 10 7 0.01 -0.02 -0.06 -0.01 0.01 0.02 -0.01 0.01 0.03 11 6 -0.00 0.00 0.00 0.01 -0.03 -0.02 -0.00 0.03 -0.00 12 6 0.00 -0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.09 0.01 13 6 0.00 0.00 -0.00 -0.01 0.05 0.03 0.02 0.02 -0.06 14 6 -0.01 0.02 -0.02 -0.00 -0.08 -0.03 -0.00 -0.10 -0.02 15 6 0.08 0.00 0.08 0.03 0.00 0.03 0.02 -0.00 0.02 16 6 -0.02 -0.03 -0.01 -0.00 -0.02 0.00 0.00 -0.01 0.00 17 6 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 0.03 -0.00 0.03 0.02 -0.00 0.02 0.02 -0.00 0.02 19 6 -0.05 -0.01 -0.05 -0.03 -0.02 -0.03 -0.03 -0.02 -0.03 20 6 -0.01 0.05 -0.02 -0.01 0.05 -0.02 -0.01 0.04 -0.02 21 6 0.00 -0.00 -0.01 -0.00 0.03 0.01 0.01 0.08 -0.02 22 6 -0.00 -0.00 0.01 -0.00 -0.04 0.00 0.00 -0.13 -0.01 23 6 -0.01 0.04 0.04 -0.00 0.01 0.00 -0.01 0.06 0.02 24 6 -0.00 0.00 0.02 -0.00 -0.01 0.01 -0.01 -0.06 0.04 25 6 0.01 -0.01 -0.05 0.01 -0.02 -0.01 0.02 -0.07 -0.06 26 6 0.02 -0.05 -0.07 -0.01 0.02 0.02 -0.01 0.04 0.02 27 6 -0.02 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.00 28 6 -0.04 0.06 0.15 0.01 -0.02 -0.06 0.02 -0.04 -0.09 29 6 -0.01 0.02 0.06 0.00 0.01 -0.01 0.00 0.03 -0.02 30 6 0.02 -0.01 -0.07 -0.00 0.00 0.02 -0.01 0.01 0.02 31 6 0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 32 1 -0.01 0.04 0.02 0.09 -0.46 -0.21 -0.07 0.40 0.15 33 1 0.01 -0.03 -0.05 -0.15 0.32 0.54 0.09 -0.16 -0.37 34 1 -0.25 -0.02 -0.35 -0.13 -0.01 -0.18 -0.10 -0.00 -0.14 35 1 0.20 0.39 0.15 0.14 0.26 0.11 0.12 0.21 0.09 36 1 0.01 0.00 -0.05 0.02 0.04 -0.05 0.04 0.10 -0.16 37 1 0.05 -0.14 -0.19 0.02 -0.04 -0.07 0.06 -0.12 -0.23 38 1 0.09 0.00 -0.40 -0.03 -0.00 0.15 -0.04 0.01 0.20 39 1 -0.05 0.14 0.17 0.01 -0.03 -0.03 0.00 -0.01 -0.00 40 1 -0.04 0.00 0.16 -0.00 -0.00 0.01 -0.03 0.00 0.11 41 1 0.09 -0.27 -0.30 -0.04 0.13 0.12 -0.08 0.28 0.24 42 1 -0.03 0.01 0.01 0.14 0.01 0.00 0.22 -0.03 -0.13 43 1 -0.01 -0.00 0.01 -0.14 -0.03 0.07 -0.19 -0.04 0.05 85 86 87 A A A Frequencies -- 1247.3224 1251.5362 1287.6382 Red. masses -- 3.3908 2.4677 1.5881 Frc consts -- 3.1082 2.2773 1.5514 IR Inten -- 215.5776 132.5526 153.9083 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.01 0.02 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 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.02 -0.04 -0.01 -0.01 0.01 -0.01 0.07 -0.04 0.01 5 1 0.03 -0.22 -0.03 0.02 -0.09 -0.00 -0.15 0.92 -0.00 6 7 -0.01 0.03 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 7 7 -0.01 -0.03 0.05 -0.00 0.01 0.00 -0.00 -0.02 0.01 8 7 0.03 0.08 -0.10 -0.00 -0.02 0.02 0.01 0.04 -0.05 9 7 -0.02 0.09 0.09 -0.02 0.11 0.09 -0.01 0.00 0.04 10 7 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 12 6 0.01 -0.08 -0.02 -0.00 0.01 0.01 0.01 -0.02 -0.02 13 6 -0.02 -0.05 0.05 -0.01 0.01 -0.01 0.03 -0.03 0.03 14 6 -0.00 0.19 0.10 0.00 -0.03 0.05 -0.14 -0.01 -0.03 15 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.03 0.00 16 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.03 -0.00 0.03 17 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 18 6 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.01 -0.03 -0.02 19 6 0.02 0.04 0.02 -0.00 0.00 0.00 0.01 -0.00 0.01 20 6 0.01 -0.07 0.02 -0.00 -0.00 -0.00 0.00 0.04 -0.00 21 6 0.04 -0.00 -0.12 0.02 0.05 -0.06 0.02 0.02 0.00 22 6 0.01 -0.11 -0.07 0.02 -0.13 -0.10 0.00 -0.04 -0.03 23 6 -0.02 0.10 0.06 0.03 -0.02 -0.10 0.00 -0.01 -0.00 24 6 -0.02 -0.09 0.09 0.01 -0.14 -0.03 0.00 0.02 -0.00 25 6 0.04 -0.11 -0.10 -0.03 -0.02 0.14 0.00 -0.01 -0.01 26 6 0.00 0.03 -0.03 0.01 0.00 -0.06 0.00 0.00 -0.01 27 6 -0.01 0.00 0.04 -0.00 0.04 -0.00 -0.00 0.00 0.01 28 6 0.01 -0.03 -0.03 -0.02 -0.01 0.08 -0.00 -0.01 0.01 29 6 -0.01 0.05 0.00 0.01 -0.02 -0.03 -0.00 0.01 -0.00 30 6 0.00 0.01 -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 -0.01 0.00 0.00 -0.00 32 1 0.02 -0.16 -0.05 0.01 -0.04 -0.03 -0.00 0.01 0.02 33 1 -0.01 -0.01 0.09 -0.02 0.04 0.06 0.01 -0.03 -0.03 34 1 0.05 0.01 0.05 0.01 0.00 0.01 -0.05 -0.00 -0.05 35 1 -0.13 -0.29 -0.13 -0.00 -0.02 -0.01 0.05 0.17 0.07 36 1 0.04 0.02 -0.32 -0.01 0.04 0.03 0.03 0.04 -0.14 37 1 0.09 -0.19 -0.34 -0.15 0.50 0.57 -0.02 0.03 0.06 38 1 -0.00 0.01 0.02 0.08 0.07 -0.44 -0.00 -0.01 0.02 39 1 -0.02 0.06 0.09 -0.00 0.05 0.00 -0.01 0.02 0.02 40 1 -0.05 0.01 0.22 0.04 0.01 -0.19 -0.00 0.00 0.01 41 1 -0.06 0.25 0.18 0.02 -0.05 -0.07 0.00 -0.01 -0.01 42 1 -0.28 0.02 0.10 0.07 -0.01 -0.01 -0.06 0.01 -0.07 43 1 0.24 0.07 -0.06 -0.03 -0.02 -0.01 0.07 0.02 0.03 88 89 90 A A A Frequencies -- 1307.4781 1313.1448 1314.0064 Red. masses -- 2.8839 3.6662 1.9668 Frc consts -- 2.9047 3.7247 2.0008 IR Inten -- 28.2461 1046.6645 268.9858 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 -0.01 -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 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 -0.01 5 1 0.01 -0.04 0.00 0.04 -0.28 0.02 -0.01 0.06 -0.01 6 7 0.01 0.17 -0.07 0.00 -0.00 -0.01 0.01 0.03 -0.04 7 7 0.05 -0.01 -0.17 0.00 0.01 -0.00 0.01 0.01 -0.03 8 7 0.02 -0.03 -0.09 0.00 -0.01 0.02 -0.00 -0.03 0.03 9 7 0.00 0.00 -0.01 -0.05 -0.05 0.22 -0.02 -0.02 0.08 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 0.21 0.00 0.00 -0.00 -0.00 -0.03 0.02 12 6 -0.01 -0.05 0.06 -0.00 0.00 0.01 -0.01 0.00 0.03 13 6 -0.01 0.00 0.04 -0.03 0.01 -0.00 0.00 0.01 -0.02 14 6 0.01 0.01 -0.01 0.04 0.01 0.04 -0.02 -0.04 0.06 15 6 0.00 0.00 0.00 -0.00 0.03 -0.00 -0.02 -0.03 -0.02 16 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.00 0.02 17 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.00 18 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.00 19 6 0.00 0.00 0.00 0.01 -0.02 0.02 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.02 -0.01 21 6 -0.00 0.01 0.02 0.00 0.03 -0.02 0.01 -0.05 -0.07 22 6 -0.01 -0.02 0.03 0.02 -0.12 -0.11 0.04 0.09 -0.15 23 6 0.00 -0.00 -0.01 0.01 -0.12 -0.06 -0.01 0.01 0.03 24 6 0.00 -0.01 -0.01 0.00 0.23 -0.02 -0.01 0.05 0.04 25 6 -0.00 0.01 0.01 0.02 0.14 -0.15 0.02 -0.06 -0.05 26 6 -0.00 -0.00 0.01 0.00 -0.04 0.01 0.01 0.01 -0.05 27 6 0.00 -0.00 -0.01 0.01 -0.08 0.01 -0.01 0.02 0.03 28 6 -0.00 0.00 -0.00 -0.00 0.07 -0.01 0.00 -0.05 0.02 29 6 0.00 -0.00 0.00 -0.01 -0.01 0.07 0.00 0.03 -0.02 30 6 -0.00 0.00 0.00 0.01 -0.07 -0.03 -0.00 0.02 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.19 0.59 0.56 -0.00 0.01 -0.00 -0.02 0.06 0.06 33 1 -0.06 0.07 0.23 0.01 -0.01 -0.01 -0.03 0.04 0.09 34 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.00 0.03 35 1 -0.01 -0.02 -0.01 -0.03 -0.01 0.00 0.03 0.07 0.05 36 1 0.05 0.04 -0.21 0.10 0.07 -0.37 -0.22 -0.16 0.87 37 1 -0.00 0.01 0.01 -0.08 0.14 0.31 0.00 -0.06 -0.04 38 1 0.00 0.00 -0.02 -0.09 -0.13 0.47 -0.02 -0.02 0.11 39 1 0.00 -0.01 -0.01 -0.06 0.14 0.19 -0.02 0.05 0.06 40 1 0.00 -0.00 -0.02 0.01 0.01 -0.05 -0.01 0.02 0.05 41 1 0.00 -0.01 -0.01 0.06 -0.23 -0.16 -0.01 0.03 0.02 42 1 0.01 0.01 0.02 0.10 -0.02 -0.00 -0.01 0.01 0.06 43 1 -0.09 0.03 0.13 0.09 0.01 -0.09 0.03 -0.05 -0.09 91 92 93 A A A Frequencies -- 1327.0463 1340.4169 1352.6336 Red. masses -- 3.2869 6.9014 2.2277 Frc consts -- 3.4104 7.3058 2.4014 IR Inten -- 259.0347 2.7878 148.4633 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 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.00 -0.05 0.02 -0.01 0.01 -0.01 0.00 5 1 -0.02 0.12 -0.01 0.07 -0.49 0.01 -0.02 0.08 0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.04 0.04 0.02 -0.14 7 7 0.00 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.05 -0.01 8 7 -0.00 -0.00 0.01 0.01 0.02 -0.05 -0.03 -0.03 0.16 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.02 0.00 -0.02 -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 0.00 -0.00 0.01 0.01 0.02 -0.04 -0.05 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.04 -0.03 -0.03 0.13 13 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.01 -0.00 -0.07 14 6 -0.03 -0.01 0.03 0.09 0.07 0.03 -0.02 0.06 -0.03 15 6 -0.00 -0.02 -0.00 -0.07 -0.28 -0.05 0.01 0.00 0.01 16 6 0.01 0.01 0.01 0.15 -0.05 0.18 0.01 -0.01 0.01 17 6 -0.00 0.00 -0.00 -0.10 0.28 -0.12 -0.01 0.01 -0.02 18 6 0.00 -0.01 0.00 -0.07 -0.27 -0.07 -0.02 -0.02 -0.02 19 6 -0.00 0.01 -0.00 0.16 -0.03 0.18 0.03 -0.00 0.03 20 6 -0.01 0.00 -0.01 -0.06 0.32 -0.11 -0.00 0.01 -0.01 21 6 0.02 -0.00 -0.05 -0.01 -0.02 0.01 -0.01 0.00 0.02 22 6 0.01 0.01 -0.04 -0.01 0.00 0.03 -0.01 -0.01 0.03 23 6 0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 24 6 -0.00 -0.10 0.01 0.00 -0.01 -0.00 0.00 0.05 -0.01 25 6 -0.00 0.11 -0.02 -0.00 -0.02 0.02 0.00 -0.06 0.02 26 6 -0.03 -0.04 0.14 -0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.02 -0.12 -0.05 -0.00 0.01 0.00 -0.01 0.03 0.03 28 6 -0.01 0.28 -0.09 -0.00 0.01 -0.00 -0.00 0.02 -0.00 29 6 -0.02 -0.06 0.12 0.00 -0.00 -0.01 0.01 0.00 -0.04 30 6 0.03 -0.13 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.02 -0.04 33 1 -0.01 0.02 0.04 0.02 -0.00 -0.05 -0.02 -0.06 0.11 34 1 0.01 0.01 0.00 -0.01 -0.04 -0.06 -0.05 -0.01 -0.06 35 1 0.02 0.02 0.01 0.12 0.24 0.14 -0.02 -0.00 -0.01 36 1 -0.10 -0.05 0.36 0.07 0.00 -0.17 0.07 0.03 -0.26 37 1 -0.01 0.06 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.05 38 1 0.09 0.05 -0.43 0.02 0.02 -0.09 0.03 0.03 -0.18 39 1 0.08 -0.31 -0.20 0.02 -0.06 -0.05 0.05 -0.16 -0.13 40 1 -0.07 -0.11 0.37 -0.01 -0.01 0.06 -0.04 -0.05 0.23 41 1 -0.08 0.27 0.23 -0.01 0.05 0.04 -0.04 0.12 0.10 42 1 -0.05 0.01 0.03 0.02 -0.01 -0.06 -0.27 0.02 0.31 43 1 -0.01 -0.02 -0.01 -0.14 0.06 0.17 0.46 -0.09 -0.49 94 95 96 A A A Frequencies -- 1353.3824 1377.4412 1397.1480 Red. masses -- 1.9656 1.3541 2.8648 Frc consts -- 2.1213 1.5137 3.2948 IR Inten -- 709.6289 32.5377 0.6320 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 -0.00 0.00 0.00 -0.00 0.01 -0.00 5 1 0.02 -0.10 0.01 0.01 -0.03 0.01 0.01 -0.03 -0.01 6 7 -0.01 -0.01 0.06 0.00 -0.00 -0.00 0.02 0.02 -0.10 7 7 -0.00 -0.02 0.00 -0.00 0.02 0.01 -0.05 0.08 0.14 8 7 0.02 0.01 -0.07 0.03 0.00 -0.03 0.00 0.12 -0.06 9 7 -0.01 -0.05 0.03 0.00 0.01 -0.01 -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 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.05 -0.14 -0.16 12 6 0.01 0.02 -0.04 -0.01 -0.00 0.03 -0.04 -0.07 0.18 13 6 -0.03 0.00 0.04 -0.12 0.00 0.08 0.03 -0.03 -0.00 14 6 0.02 -0.03 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 0.02 15 6 0.00 0.03 -0.00 -0.02 -0.03 -0.01 0.01 -0.03 0.01 16 6 -0.02 -0.00 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.02 17 6 0.01 -0.01 0.01 0.02 -0.00 0.02 -0.01 0.03 -0.01 18 6 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.03 0.02 0.03 19 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 -0.02 -0.03 20 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.02 0.00 21 6 -0.01 -0.00 0.03 0.00 -0.01 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 -0.06 -0.01 -0.00 0.02 0.01 0.00 -0.00 -0.00 24 6 0.00 0.14 -0.01 -0.00 -0.03 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.12 0.03 -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 0.06 0.07 0.00 -0.01 -0.01 -0.00 0.00 0.00 28 6 -0.00 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.01 -0.09 -0.00 -0.00 0.01 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.02 -0.02 0.07 0.02 -0.02 0.34 0.03 33 1 0.02 0.01 -0.07 0.03 -0.08 -0.08 0.09 -0.40 -0.28 34 1 0.02 -0.01 0.03 0.01 0.02 0.01 0.11 -0.02 0.14 35 1 -0.01 -0.00 0.00 0.04 0.11 0.04 0.00 -0.08 -0.01 36 1 0.03 0.01 -0.09 -0.02 -0.01 0.03 -0.01 -0.01 0.04 37 1 -0.03 0.03 0.13 0.01 -0.01 -0.03 -0.00 0.00 0.00 38 1 0.07 0.05 -0.35 -0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 0.10 -0.36 -0.26 -0.01 0.04 0.02 0.00 -0.00 -0.00 40 1 -0.10 -0.10 0.52 0.01 0.01 -0.06 -0.00 -0.00 0.01 41 1 -0.08 0.27 0.23 0.00 -0.01 -0.01 -0.00 -0.00 0.00 42 1 0.23 -0.03 -0.17 0.59 -0.13 -0.27 0.09 0.00 -0.37 43 1 -0.08 0.05 0.12 0.59 0.11 -0.36 -0.41 -0.00 0.35 97 98 99 A A A Frequencies -- 1403.0311 1410.9013 1441.6801 Red. masses -- 3.0198 3.0950 2.9206 Frc consts -- 3.5024 3.6299 3.5765 IR Inten -- 77.1173 258.3616 207.3037 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 0.00 0.00 3 9 0.00 0.01 -0.00 -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 0.02 -0.00 -0.03 0.06 -0.00 0.01 -0.00 6 7 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 -0.01 0.01 0.02 -0.01 0.02 0.03 0.00 -0.00 -0.00 8 7 -0.01 0.02 0.00 0.01 -0.00 -0.04 -0.00 0.01 0.00 9 7 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.02 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.00 0.00 0.00 12 6 -0.00 -0.01 0.02 -0.01 0.01 0.03 0.00 -0.01 -0.00 13 6 0.03 -0.01 -0.02 -0.01 0.01 0.03 -0.01 -0.00 0.00 14 6 0.04 0.02 0.04 -0.00 -0.07 -0.01 -0.01 0.00 0.00 15 6 -0.13 -0.01 -0.14 0.02 0.20 0.01 -0.00 -0.01 -0.00 16 6 0.05 0.12 0.05 0.06 -0.04 0.08 0.01 0.00 0.01 17 6 0.12 -0.11 0.13 -0.06 -0.12 -0.07 -0.00 -0.01 -0.00 18 6 -0.11 -0.11 -0.11 -0.07 0.04 -0.08 0.00 0.01 0.00 19 6 0.02 0.12 0.01 0.18 -0.01 0.19 0.00 0.00 0.00 20 6 0.06 -0.12 0.08 -0.10 -0.05 -0.10 -0.00 0.00 -0.01 21 6 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.02 22 6 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 23 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.05 0.02 24 6 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.10 -0.04 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.13 -0.03 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 -0.13 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 0.15 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.12 -0.06 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.10 -0.13 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.06 0.18 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 32 1 -0.00 0.04 -0.00 -0.01 0.08 0.02 0.00 -0.00 -0.00 33 1 0.01 -0.04 -0.02 0.03 -0.07 -0.09 -0.00 0.00 0.01 34 1 -0.21 0.16 -0.28 -0.46 -0.01 -0.60 -0.02 0.01 -0.02 35 1 0.18 0.71 0.22 -0.20 -0.24 -0.17 -0.00 -0.02 -0.01 36 1 0.00 0.00 -0.04 -0.04 -0.01 0.17 -0.02 -0.00 0.06 37 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.04 -0.12 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.06 -0.19 0.40 39 1 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.09 -0.42 -0.20 40 1 -0.00 -0.00 0.02 0.00 0.01 -0.01 -0.04 -0.20 0.27 41 1 0.00 -0.00 0.00 -0.00 0.01 0.00 0.09 -0.45 -0.22 42 1 -0.11 0.01 0.05 0.13 0.01 -0.19 0.03 -0.01 -0.02 43 1 -0.17 0.02 0.16 -0.06 -0.07 -0.01 0.02 0.01 -0.01 100 101 102 A A A Frequencies -- 1456.7885 1470.2157 1481.8417 Red. masses -- 2.2931 4.7765 1.3871 Frc consts -- 2.8673 6.0830 1.7946 IR Inten -- 46.5026 152.0415 9.1717 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 0.00 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 -0.00 0.00 -0.00 0.00 5 1 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.03 0.00 6 7 0.01 0.03 -0.05 -0.00 0.00 0.00 -0.01 -0.01 0.03 7 7 0.02 -0.06 -0.05 0.00 -0.00 -0.00 -0.01 0.04 0.05 8 7 -0.06 0.18 0.13 0.00 0.00 -0.00 0.01 -0.09 -0.07 9 7 0.00 -0.00 -0.00 0.05 0.07 -0.21 0.00 0.00 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.05 -0.04 12 6 0.02 -0.14 -0.04 0.00 -0.00 -0.00 -0.01 0.07 0.01 13 6 -0.02 -0.08 -0.09 -0.01 0.00 0.02 -0.01 -0.00 -0.06 14 6 -0.00 -0.03 -0.01 -0.01 -0.00 0.01 -0.02 0.00 0.00 15 6 0.00 0.02 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 17 6 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.01 -0.01 18 6 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.01 -0.00 0.03 0.04 -0.07 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 -0.03 -0.02 0.11 0.00 0.00 -0.00 23 6 0.00 -0.01 -0.00 0.04 -0.14 -0.16 0.00 -0.00 -0.00 24 6 -0.00 0.01 0.01 -0.10 0.02 0.39 -0.00 -0.00 0.02 25 6 0.00 -0.00 -0.00 0.02 0.00 -0.09 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.03 0.02 -0.12 0.00 0.00 -0.01 27 6 0.00 -0.00 -0.00 -0.00 -0.06 0.04 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.06 0.05 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.01 0.03 -0.05 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.01 -0.06 -0.01 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 32 1 0.03 -0.17 -0.05 -0.00 -0.00 0.00 -0.02 0.14 0.03 33 1 -0.07 0.02 0.25 -0.00 0.00 0.01 0.03 -0.00 -0.12 34 1 -0.03 -0.00 -0.04 0.02 -0.01 0.03 -0.01 0.00 -0.02 35 1 -0.02 -0.04 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 36 1 -0.01 -0.00 0.06 -0.05 0.02 0.15 0.00 -0.00 -0.01 37 1 -0.00 0.00 0.01 -0.11 0.29 0.43 -0.00 0.01 0.01 38 1 0.00 0.00 -0.00 -0.07 -0.07 0.36 -0.00 -0.00 0.02 39 1 -0.00 0.01 0.01 -0.06 0.13 0.21 -0.00 0.00 0.01 40 1 -0.00 0.00 0.00 -0.07 -0.04 0.32 -0.00 -0.00 0.01 41 1 -0.00 0.01 0.01 -0.03 0.09 0.12 -0.00 0.00 0.00 42 1 0.50 -0.23 0.11 -0.00 0.02 -0.11 0.15 -0.15 0.72 43 1 0.05 0.54 0.42 0.01 -0.08 -0.07 0.16 0.52 0.28 103 104 105 A A A Frequencies -- 1539.5839 1541.4457 1544.3319 Red. masses -- 3.5050 2.9209 6.2590 Frc consts -- 4.8949 4.0891 8.7951 IR Inten -- 93.0096 52.3608 1339.8490 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 0.02 0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 5 1 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.05 0.02 6 7 0.04 -0.05 -0.13 0.02 -0.03 -0.08 -0.01 0.01 0.04 7 7 0.02 -0.09 -0.06 0.01 -0.05 -0.03 -0.00 0.02 0.01 8 7 0.02 -0.01 -0.09 0.02 -0.01 -0.06 -0.01 0.00 0.03 9 7 -0.00 0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.02 0.01 10 7 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.01 11 6 -0.05 0.18 0.13 -0.03 0.10 0.08 0.01 -0.04 -0.03 12 6 -0.06 0.07 0.21 -0.04 0.04 0.13 0.02 -0.02 -0.06 13 6 0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 0.01 14 6 0.01 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.04 0.03 15 6 -0.03 -0.05 -0.03 0.01 0.01 0.01 -0.14 -0.29 -0.13 16 6 0.02 0.03 0.03 -0.00 -0.01 -0.00 0.14 0.15 0.15 17 6 -0.00 -0.06 0.00 -0.00 0.02 -0.00 -0.03 -0.30 -0.02 18 6 0.01 0.06 0.01 -0.00 -0.01 -0.00 0.09 0.31 0.09 19 6 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.06 -0.09 -0.06 20 6 0.00 0.04 -0.00 0.00 -0.01 0.00 0.01 0.18 -0.01 21 6 -0.02 -0.03 0.07 0.02 0.02 -0.07 0.02 0.01 -0.05 22 6 0.02 0.03 -0.07 -0.02 -0.02 0.06 -0.02 -0.02 0.05 23 6 -0.00 0.02 0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.03 24 6 0.01 -0.04 -0.03 -0.02 0.05 0.08 -0.00 0.06 0.01 25 6 -0.02 0.04 0.08 0.04 -0.07 -0.13 0.01 -0.02 -0.04 26 6 0.01 0.03 -0.06 -0.01 -0.04 0.09 -0.01 -0.01 0.04 27 6 0.01 -0.07 -0.03 -0.02 0.10 0.05 -0.01 0.03 0.01 28 6 -0.02 0.02 0.08 0.03 -0.03 -0.13 0.01 -0.02 -0.02 29 6 0.01 0.03 -0.07 -0.02 -0.06 0.12 -0.00 -0.01 0.02 30 6 0.01 -0.07 -0.02 -0.02 0.11 0.03 -0.00 0.02 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.07 -0.46 -0.12 0.04 -0.27 -0.07 -0.02 0.11 0.03 33 1 0.10 -0.30 -0.33 0.06 -0.18 -0.20 -0.03 0.08 0.09 34 1 -0.05 0.04 -0.07 0.01 -0.01 0.01 -0.24 0.19 -0.36 35 1 -0.03 -0.06 -0.04 0.01 0.01 0.01 -0.15 -0.36 -0.22 36 1 0.04 -0.01 -0.12 -0.03 0.01 0.11 -0.01 0.00 0.03 37 1 0.01 -0.02 -0.04 -0.02 0.04 0.08 -0.01 0.02 0.04 38 1 -0.06 -0.02 0.28 0.08 0.04 -0.41 0.03 0.01 -0.13 39 1 -0.06 0.17 0.17 0.08 -0.26 -0.26 0.02 -0.06 -0.07 40 1 -0.05 -0.02 0.26 0.08 0.03 -0.40 0.02 0.01 -0.09 41 1 -0.06 0.16 0.18 0.09 -0.25 -0.28 0.02 -0.04 -0.05 42 1 -0.00 -0.02 0.07 0.03 -0.02 0.06 -0.07 0.03 -0.05 43 1 -0.06 0.08 0.14 -0.02 0.07 0.09 0.03 -0.08 -0.08 106 107 108 A A A Frequencies -- 1562.9922 1593.8845 1607.8875 Red. masses -- 6.2732 6.2995 7.4256 Frc consts -- 9.0293 9.4290 11.3109 IR Inten -- 294.1786 10.0992 11.5821 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 -0.01 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 0.01 0.01 -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 -0.03 0.04 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 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.07 -0.05 0.00 0.04 -0.01 0.00 0.01 -0.00 10 7 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.01 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.02 -0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 -0.00 14 6 0.04 -0.00 -0.07 0.01 -0.00 -0.02 0.02 -0.01 -0.03 15 6 -0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.11 0.13 -0.12 16 6 -0.02 0.02 -0.02 -0.02 0.01 -0.03 0.26 -0.11 0.30 17 6 0.03 -0.06 0.03 0.02 -0.02 0.02 -0.19 0.23 -0.24 18 6 -0.01 0.03 -0.01 -0.01 -0.00 -0.01 0.11 -0.02 0.12 19 6 0.02 -0.02 0.03 0.02 -0.00 0.02 -0.18 0.06 -0.21 20 6 -0.01 0.04 -0.01 -0.01 0.02 -0.01 0.11 -0.26 0.15 21 6 -0.12 -0.13 0.37 -0.03 -0.03 0.09 -0.03 -0.02 0.08 22 6 0.11 0.13 -0.36 0.03 0.02 -0.10 0.02 0.02 -0.06 23 6 -0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 24 6 -0.05 -0.09 0.19 -0.02 -0.09 0.09 -0.01 -0.02 0.03 25 6 0.03 -0.11 -0.06 0.00 0.32 -0.16 0.00 0.02 -0.01 26 6 0.01 0.02 -0.04 -0.02 -0.18 0.16 0.00 -0.01 0.01 27 6 -0.01 -0.02 0.04 -0.04 0.26 0.05 -0.00 0.02 0.01 28 6 0.01 0.09 -0.10 0.02 -0.30 0.07 0.00 -0.02 -0.00 29 6 -0.02 -0.07 0.12 0.01 0.15 -0.11 -0.00 0.01 0.00 30 6 -0.01 0.10 0.01 0.03 -0.21 -0.02 0.00 -0.01 -0.00 31 6 -0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.00 32 1 -0.01 0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.02 0.05 0.06 -0.00 0.00 0.01 -0.00 0.00 0.01 34 1 0.01 0.02 0.01 0.03 0.01 0.04 -0.37 -0.08 -0.45 35 1 -0.03 0.01 -0.02 -0.00 0.02 -0.00 0.02 -0.22 0.07 36 1 0.17 -0.05 -0.54 0.04 -0.01 -0.12 0.03 0.00 -0.13 37 1 -0.03 0.08 0.13 -0.02 0.08 0.08 -0.01 0.02 0.02 38 1 0.00 0.02 -0.02 0.10 -0.11 -0.40 0.01 -0.01 -0.02 39 1 0.01 -0.10 -0.01 0.10 -0.22 -0.36 0.01 -0.02 -0.03 40 1 0.06 -0.01 -0.27 -0.06 0.10 0.21 -0.00 0.01 0.00 41 1 0.06 -0.15 -0.20 -0.06 0.07 0.23 -0.00 0.00 0.01 42 1 -0.05 0.02 -0.03 -0.01 0.00 -0.00 -0.03 0.01 -0.02 43 1 -0.05 -0.05 -0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.00 109 110 111 A A A Frequencies -- 1644.6708 2322.7609 3098.4021 Red. masses -- 5.6131 12.6817 1.0645 Frc consts -- 8.9456 40.3122 6.0211 IR Inten -- 5.7917 295.9661 11.6819 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 -0.01 0.14 -0.19 -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 0.01 -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 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -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 0.04 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 -0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.06 -0.02 -0.28 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 -0.03 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.14 -0.38 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.07 0.32 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.06 -0.15 0.34 -0.00 -0.00 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 0.09 0.40 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.45 -0.53 0.59 112 113 114 A A A Frequencies -- 3127.0416 3178.2909 3198.5866 Red. masses -- 1.0884 1.1026 1.0893 Frc consts -- 6.2704 6.5621 6.5662 IR Inten -- 212.8898 0.6284 4.7257 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 -0.09 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 -0.05 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 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.04 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 -0.02 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -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 0.00 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 -0.01 -0.00 0.00 0.00 0.00 35 1 0.61 -0.47 0.63 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.05 -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 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.65 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.44 0.51 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.26 0.04 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.09 0.10 42 1 -0.00 -0.00 -0.00 0.23 0.88 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.20 0.22 -0.26 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3200.1853 3203.7650 3205.9331 Red. masses -- 1.0901 1.0886 1.0910 Frc consts -- 6.5773 6.5834 6.6066 IR Inten -- 0.6682 28.2876 4.0148 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 0.01 0.00 -0.00 -0.09 -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 -0.01 -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 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.01 0.01 -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 0.01 -0.07 -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 -0.07 -0.00 0.04 0.99 0.02 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 0.02 0.99 0.11 0.00 0.07 0.01 37 1 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.03 -0.19 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.02 0.15 -0.17 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.12 0.84 0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.04 -0.26 0.30 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.01 0.05 0.01 0.00 0.01 0.00 43 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3211.6825 3215.8107 3248.3991 Red. masses -- 1.0954 1.0948 1.0976 Frc consts -- 6.6574 6.6703 6.8240 IR Inten -- 12.2992 3.3862 3.1167 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 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -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 0.01 -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 0.01 -0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.01 0.01 -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 -0.01 0.01 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 -0.21 -0.41 0.88 33 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 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 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.01 -0.07 0.04 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.10 0.69 0.10 -0.01 0.09 0.01 -0.00 0.00 0.00 39 1 0.06 0.44 -0.52 0.01 0.07 -0.08 0.00 0.00 -0.00 40 1 -0.01 0.04 0.01 0.06 -0.41 -0.07 0.00 -0.00 -0.00 41 1 0.01 0.09 -0.10 -0.08 -0.58 0.67 -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 -0.00 121 122 123 A A A Frequencies -- 3251.2763 3268.8695 3791.5836 Red. masses -- 1.0940 1.1005 1.0664 Frc consts -- 6.8135 6.9287 9.0326 IR Inten -- 66.2500 3.3100 73.3788 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 0.96 0.22 0.16 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 0.01 -0.01 -0.00 0.00 -0.00 12 6 -0.00 -0.00 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 -0.01 -0.07 0.05 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 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.04 0.09 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.83 -0.53 -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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.15 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.10 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.01 -0.01 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 -- 5882.37910******************** X -0.20495 0.69869 0.68543 Y 0.01492 -0.69799 0.71595 Z 0.97866 0.15696 0.13263 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01472 0.00278 0.00263 Rotational constants (GHZ): 0.30680 0.05802 0.05478 Zero-point vibrational energy 791193.2 (Joules/Mol) 189.09971 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.68 29.97 40.05 40.35 59.45 (Kelvin) 62.42 82.66 88.65 120.92 148.71 179.37 198.98 214.86 236.04 247.67 268.57 316.61 338.50 389.43 406.82 415.48 443.16 492.00 514.35 543.76 555.89 571.39 583.68 635.89 644.00 660.90 669.66 697.55 770.55 778.75 798.90 806.65 828.11 835.46 846.91 872.67 907.50 931.82 945.94 951.09 965.12 990.53 1029.45 1053.30 1074.58 1077.95 1132.00 1161.57 1193.47 1213.48 1220.31 1223.36 1251.60 1256.20 1268.28 1291.56 1292.91 1309.00 1323.32 1355.44 1397.84 1418.83 1425.38 1442.59 1458.31 1464.74 1480.94 1484.45 1555.18 1626.25 1647.03 1655.62 1665.06 1693.89 1731.27 1756.63 1761.73 1769.94 1773.36 1794.62 1800.68 1852.62 1881.17 1889.32 1890.56 1909.32 1928.56 1946.14 1947.22 1981.83 2010.18 2018.65 2029.97 2074.26 2095.99 2115.31 2132.04 2215.12 2217.80 2221.95 2248.80 2293.24 2313.39 2366.31 3341.93 4457.91 4499.12 4572.85 4602.05 4604.35 4609.50 4612.62 4620.89 4626.83 4673.72 4677.86 4703.17 5455.24 Zero-point correction= 0.301350 (Hartree/Particle) Thermal correction to Energy= 0.326595 Thermal correction to Enthalpy= 0.327539 Thermal correction to Gibbs Free Energy= 0.241912 Sum of electronic and zero-point Energies= -1754.832800 Sum of electronic and thermal Energies= -1754.807555 Sum of electronic and thermal Enthalpies= -1754.806610 Sum of electronic and thermal Free Energies= -1754.892238 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.941 96.276 180.218 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.042 Vibrational 203.164 90.315 99.172 Vibration 1 0.593 1.986 7.388 Vibration 2 0.593 1.986 6.553 Vibration 3 0.593 1.984 5.978 Vibration 4 0.593 1.984 5.963 Vibration 5 0.594 1.981 5.195 Vibration 6 0.595 1.980 5.098 Vibration 7 0.596 1.975 4.543 Vibration 8 0.597 1.973 4.405 Vibration 9 0.601 1.960 3.794 Vibration 10 0.605 1.947 3.390 Vibration 11 0.610 1.928 3.027 Vibration 12 0.614 1.915 2.827 Vibration 13 0.618 1.903 2.681 Vibration 14 0.623 1.887 2.503 Vibration 15 0.626 1.877 2.412 Vibration 16 0.632 1.858 2.261 Vibration 17 0.647 1.811 1.959 Vibration 18 0.655 1.787 1.838 Vibration 19 0.674 1.727 1.592 Vibration 20 0.682 1.706 1.517 Vibration 21 0.685 1.695 1.481 Vibration 22 0.698 1.658 1.373 Vibration 23 0.721 1.592 1.203 Vibration 24 0.733 1.560 1.133 Vibration 25 0.748 1.517 1.047 Vibration 26 0.755 1.499 1.014 Vibration 27 0.764 1.476 0.973 Vibration 28 0.771 1.458 0.942 Vibration 29 0.802 1.379 0.820 Vibration 30 0.807 1.366 0.803 Vibration 31 0.817 1.340 0.768 Vibration 32 0.823 1.327 0.750 Vibration 33 0.841 1.284 0.697 Vibration 34 0.891 1.171 0.575 Vibration 35 0.896 1.159 0.563 Vibration 36 0.911 1.128 0.533 Vibration 37 0.916 1.116 0.523 Vibration 38 0.932 1.084 0.494 Vibration 39 0.937 1.073 0.484 Vibration 40 0.946 1.056 0.470 Vibration 41 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.535047-111 -111.271608 -256.212345 Total V=0 0.218499D+28 27.339449 62.951407 Vib (Bot) 0.566809-127 -127.246563 -292.996040 Vib (Bot) 1 0.151445D+02 1.180254 2.717636 Vib (Bot) 2 0.994305D+01 0.997520 2.296874 Vib (Bot) 3 0.743892D+01 0.871510 2.006725 Vib (Bot) 4 0.738384D+01 0.868282 1.999294 Vib (Bot) 5 0.500660D+01 0.699542 1.610756 Vib (Bot) 6 0.476805D+01 0.678341 1.561938 Vib (Bot) 7 0.359541D+01 0.555748 1.279658 Vib (Bot) 8 0.335099D+01 0.525174 1.209257 Vib (Bot) 9 0.244882D+01 0.388958 0.895608 Vib (Bot) 10 0.198428D+01 0.297603 0.685257 Vib (Bot) 11 0.163743D+01 0.214164 0.493130 Vib (Bot) 12 0.147098D+01 0.167606 0.385928 Vib (Bot) 13 0.135808D+01 0.132924 0.306070 Vib (Bot) 14 0.123077D+01 0.090176 0.207637 Vib (Bot) 15 0.116990D+01 0.068150 0.156922 Vib (Bot) 16 0.107346D+01 0.030787 0.070891 Vib (Bot) 17 0.898876D+00 -0.046300 -0.106611 Vib (Bot) 18 0.835221D+00 -0.078199 -0.180059 Vib (Bot) 19 0.713768D+00 -0.146443 -0.337198 Vib (Bot) 20 0.678968D+00 -0.168151 -0.387181 Vib (Bot) 21 0.662672D+00 -0.178701 -0.411475 Vib (Bot) 22 0.614621D+00 -0.211393 -0.486750 Vib (Bot) 23 0.542327D+00 -0.265739 -0.611886 Vib (Bot) 24 0.513564D+00 -0.289405 -0.666380 Vib (Bot) 25 0.479100D+00 -0.319574 -0.735846 Vib (Bot) 26 0.465873D+00 -0.331733 -0.763843 Vib (Bot) 27 0.449742D+00 -0.347036 -0.799081 Vib (Bot) 28 0.437518D+00 -0.359004 -0.826638 Vib (Bot) 29 0.390525D+00 -0.408352 -0.940264 Vib (Bot) 30 0.383869D+00 -0.415817 -0.957453 Vib (Bot) 31 0.370478D+00 -0.431238 -0.992962 Vib (Bot) 32 0.363792D+00 -0.439146 -1.011172 Vib (Bot) 33 0.343537D+00 -0.464026 -1.068459 Vib (Bot) 34 0.297074D+00 -0.527136 -1.213775 Vib (Bot) 35 0.292370D+00 -0.534068 -1.229736 Vib (Bot) 36 0.281199D+00 -0.550987 -1.268694 Vib (Bot) 37 0.277043D+00 -0.557453 -1.283583 Vib (Bot) 38 0.265928D+00 -0.575235 -1.324528 Vib (Bot) 39 0.262243D+00 -0.581296 -1.338484 Vib (Bot) 40 0.256634D+00 -0.590686 -1.360105 Vib (Bot) 41 0.244526D+00 -0.611674 -1.408432 Vib (V=0) 0.231469D+12 11.364493 26.167713 Vib (V=0) 1 0.156527D+02 1.194590 2.750646 Vib (V=0) 2 0.104556D+02 1.019350 2.347139 Vib (V=0) 3 0.795570D+01 0.900678 2.073889 Vib (V=0) 4 0.790075D+01 0.897668 2.066958 Vib (V=0) 5 0.553150D+01 0.742843 1.710459 Vib (V=0) 6 0.529420D+01 0.723800 1.666612 Vib (V=0) 7 0.413001D+01 0.615951 1.418280 Vib (V=0) 8 0.388809D+01 0.589736 1.357918 Vib (V=0) 9 0.299935D+01 0.477027 1.098395 Vib (V=0) 10 0.254631D+01 0.405911 0.934644 Vib (V=0) 11 0.221207D+01 0.344799 0.793929 Vib (V=0) 12 0.205363D+01 0.312523 0.719611 Vib (V=0) 13 0.194719D+01 0.289409 0.666390 Vib (V=0) 14 0.182845D+01 0.262084 0.603470 Vib (V=0) 15 0.177227D+01 0.248530 0.572263 Vib (V=0) 16 0.168420D+01 0.226393 0.521289 Vib (V=0) 17 0.152858D+01 0.184288 0.424339 Vib (V=0) 18 0.147344D+01 0.168334 0.387603 Vib (V=0) 19 0.137147D+01 0.137187 0.315885 Vib (V=0) 20 0.134321D+01 0.128143 0.295060 Vib (V=0) 21 0.133014D+01 0.123898 0.285285 Vib (V=0) 22 0.129231D+01 0.111367 0.256433 Vib (V=0) 23 0.123764D+01 0.092596 0.213210 Vib (V=0) 24 0.121676D+01 0.085206 0.196194 Vib (V=0) 25 0.119249D+01 0.076453 0.176040 Vib (V=0) 26 0.118340D+01 0.073132 0.168393 Vib (V=0) 27 0.117251D+01 0.069116 0.159146 Vib (V=0) 28 0.116440D+01 0.066101 0.152202 Vib (V=0) 29 0.113444D+01 0.054780 0.126136 Vib (V=0) 30 0.113036D+01 0.053217 0.122537 Vib (V=0) 31 0.112230D+01 0.050108 0.115378 Vib (V=0) 32 0.111834D+01 0.048574 0.111846 Vib (V=0) 33 0.110664D+01 0.044008 0.101333 Vib (V=0) 34 0.108159D+01 0.034065 0.078437 Vib (V=0) 35 0.107921D+01 0.033105 0.076226 Vib (V=0) 36 0.107365D+01 0.030862 0.071063 Vib (V=0) 37 0.107162D+01 0.030042 0.069174 Vib (V=0) 38 0.106632D+01 0.027887 0.064213 Vib (V=0) 39 0.106460D+01 0.027186 0.062598 Vib (V=0) 40 0.106202D+01 0.026131 0.060168 Vib (V=0) 41 0.105659D+01 0.023907 0.055047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277941D+08 7.443953 17.140336 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005801 -0.000009693 0.000010106 2 9 -0.000000518 0.000001891 0.000002043 3 9 0.000014441 0.000011112 0.000017475 4 8 -0.000003270 -0.000018123 -0.000004116 5 1 -0.000003121 0.000001712 0.000002974 6 7 0.000006114 0.000002616 0.000005102 7 7 0.000011281 -0.000005698 -0.000001442 8 7 -0.000008826 -0.000003000 0.000010070 9 7 0.000001166 -0.000011842 -0.000012084 10 7 -0.000000269 -0.000000587 0.000009391 11 6 -0.000010328 0.000008576 -0.000014795 12 6 -0.000003825 -0.000003160 -0.000011962 13 6 -0.000012395 -0.000004661 0.000003639 14 6 0.000019589 0.000016787 -0.000011756 15 6 0.000000110 -0.000012436 0.000008288 16 6 -0.000001104 0.000015224 -0.000003167 17 6 -0.000003739 -0.000011448 -0.000007375 18 6 0.000002092 0.000026347 0.000008320 19 6 0.000012659 -0.000013127 0.000015387 20 6 -0.000027038 0.000010467 -0.000036488 21 6 -0.000007244 -0.000003651 0.000010934 22 6 0.000001629 0.000023260 0.000000294 23 6 0.000002378 0.000004678 -0.000008408 24 6 0.000000244 -0.000006615 0.000000811 25 6 -0.000001376 -0.000004920 0.000006709 26 6 0.000001500 -0.000006510 -0.000005598 27 6 -0.000000293 -0.000004926 0.000007551 28 6 -0.000000154 -0.000002549 0.000004697 29 6 0.000001650 0.000004332 -0.000001467 30 6 0.000002658 0.000000078 0.000002011 31 6 0.000007901 -0.000009288 -0.000011768 32 1 -0.000001320 0.000001129 0.000000215 33 1 -0.000003319 0.000005119 0.000000811 34 1 -0.000000266 0.000005114 0.000004733 35 1 0.000000522 -0.000000564 0.000002130 36 1 0.000000429 0.000000049 -0.000003609 37 1 -0.000000217 0.000000099 -0.000001962 38 1 -0.000001399 0.000001441 0.000001060 39 1 0.000000937 -0.000001947 -0.000003262 40 1 0.000003646 -0.000004607 0.000000472 41 1 0.000001541 -0.000001769 0.000002466 42 1 0.000003154 -0.000001740 -0.000000365 43 1 0.000000182 0.000002829 0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036488 RMS 0.000008553 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023153 RMS 0.000004009 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 --- 0.00142 0.00230 0.00256 0.00494 0.00572 Eigenvalues --- 0.00805 0.00891 0.01244 0.01478 0.01548 Eigenvalues --- 0.01571 0.01679 0.01720 0.01792 0.01900 Eigenvalues --- 0.02031 0.02252 0.02286 0.02293 0.02331 Eigenvalues --- 0.02419 0.02503 0.02651 0.02758 0.02765 Eigenvalues --- 0.02820 0.02887 0.03160 0.03326 0.03557 Eigenvalues --- 0.03640 0.04223 0.04288 0.04701 0.05121 Eigenvalues --- 0.05754 0.05801 0.06309 0.06426 0.06973 Eigenvalues --- 0.07239 0.08297 0.08349 0.09818 0.10831 Eigenvalues --- 0.10953 0.11055 0.11278 0.11594 0.11697 Eigenvalues --- 0.11760 0.11959 0.11981 0.12536 0.12753 Eigenvalues --- 0.13071 0.15112 0.15853 0.15895 0.16002 Eigenvalues --- 0.17252 0.17484 0.17587 0.17758 0.19091 Eigenvalues --- 0.19226 0.19403 0.19542 0.20254 0.20789 Eigenvalues --- 0.21507 0.22395 0.23292 0.23360 0.23892 Eigenvalues --- 0.25332 0.26155 0.26567 0.26647 0.27543 Eigenvalues --- 0.29025 0.29162 0.30710 0.32972 0.33114 Eigenvalues --- 0.33759 0.34278 0.34849 0.35192 0.35378 Eigenvalues --- 0.35718 0.35823 0.36090 0.36327 0.36390 Eigenvalues --- 0.36486 0.36597 0.36797 0.36889 0.37310 Eigenvalues --- 0.37372 0.37608 0.37800 0.38439 0.41239 Eigenvalues --- 0.41525 0.41582 0.42048 0.42950 0.44041 Eigenvalues --- 0.45225 0.45325 0.46075 0.46329 0.48120 Eigenvalues --- 0.50633 0.50732 0.51417 0.51780 0.52208 Eigenvalues --- 0.54674 0.59543 1.21716 Angle between quadratic step and forces= 78.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051210 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37604 0.00001 0.00000 0.00009 0.00009 3.37613 R2 3.17191 -0.00001 0.00000 -0.00004 -0.00004 3.17187 R3 2.58944 -0.00000 0.00000 -0.00001 -0.00001 2.58942 R4 2.64586 0.00002 0.00000 0.00011 0.00011 2.64597 R5 1.82470 0.00000 0.00000 0.00001 0.00001 1.82470 R6 2.68074 0.00002 0.00000 0.00008 0.00008 2.68081 R7 2.57680 0.00000 0.00000 0.00001 0.00001 2.57681 R8 2.49964 0.00000 0.00000 -0.00001 -0.00001 2.49963 R9 2.57471 0.00001 0.00000 0.00001 0.00001 2.57472 R10 2.49544 -0.00000 0.00000 -0.00001 -0.00001 2.49544 R11 2.55092 -0.00000 0.00000 0.00001 0.00001 2.55092 R12 2.74053 0.00000 0.00000 0.00002 0.00002 2.74055 R13 2.54891 -0.00001 0.00000 -0.00004 -0.00004 2.54887 R14 2.51538 0.00001 0.00000 0.00001 0.00001 2.51539 R15 2.18470 0.00001 0.00000 0.00001 0.00001 2.18470 R16 2.03995 -0.00000 0.00000 -0.00000 -0.00000 2.03995 R17 2.03722 -0.00000 0.00000 -0.00001 -0.00001 2.03721 R18 2.95362 -0.00001 0.00000 -0.00008 -0.00008 2.95353 R19 2.05159 -0.00000 0.00000 0.00000 0.00000 2.05159 R20 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 R21 2.95594 0.00000 0.00000 -0.00002 -0.00002 2.95592 R22 2.81321 0.00001 0.00000 0.00004 0.00004 2.81325 R23 2.64699 -0.00001 0.00000 -0.00002 -0.00002 2.64697 R24 2.64081 0.00001 0.00000 0.00002 0.00002 2.64084 R25 2.61726 -0.00000 0.00000 -0.00000 -0.00000 2.61726 R26 2.04353 -0.00000 0.00000 -0.00001 -0.00001 2.04352 R27 2.62861 0.00001 0.00000 0.00004 0.00004 2.62865 R28 2.63702 -0.00000 0.00000 -0.00001 -0.00001 2.63701 R29 2.05550 -0.00000 0.00000 -0.00001 -0.00001 2.05549 R30 2.58621 -0.00002 0.00000 -0.00008 -0.00008 2.58614 R31 2.59739 -0.00000 0.00000 -0.00001 -0.00001 2.59738 R32 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R33 2.67948 -0.00001 0.00000 -0.00001 -0.00001 2.67947 R34 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R35 2.78514 0.00001 0.00000 0.00002 0.00002 2.78516 R36 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R37 2.65323 0.00000 0.00000 0.00001 0.00001 2.65324 R38 2.62162 0.00000 0.00000 0.00001 0.00001 2.62163 R39 2.04484 -0.00000 0.00000 -0.00001 -0.00001 2.04483 R40 2.64932 0.00000 0.00000 -0.00000 -0.00000 2.64932 R41 2.04507 -0.00000 0.00000 -0.00001 -0.00001 2.04506 R42 2.65260 0.00000 0.00000 0.00001 0.00001 2.65261 R43 2.70201 -0.00001 0.00000 -0.00002 -0.00002 2.70199 R44 2.61841 -0.00000 0.00000 -0.00001 -0.00001 2.61840 R45 2.04549 -0.00000 0.00000 -0.00001 -0.00001 2.04548 R46 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04392 A1 1.55099 0.00000 0.00000 -0.00001 -0.00001 1.55098 A2 1.92531 -0.00000 0.00000 -0.00004 -0.00004 1.92527 A3 1.79587 0.00000 0.00000 0.00001 0.00001 1.79588 A4 1.79284 0.00001 0.00000 0.00002 0.00002 1.79286 A5 1.90881 -0.00001 0.00000 -0.00002 -0.00002 1.90879 A6 2.11792 -0.00000 0.00000 -0.00003 -0.00003 2.11789 A7 2.25642 0.00001 0.00000 0.00006 0.00006 2.25648 A8 1.96707 0.00001 0.00000 0.00004 0.00004 1.96711 A9 2.00255 -0.00001 0.00000 -0.00002 -0.00002 2.00253 A10 2.15457 0.00000 0.00000 0.00001 0.00001 2.15457 A11 2.12605 0.00000 0.00000 0.00001 0.00001 2.12606 A12 1.92471 0.00000 0.00000 0.00001 0.00001 1.92472 A13 2.21314 0.00000 0.00000 0.00005 0.00005 2.21318 A14 2.14533 -0.00001 0.00000 -0.00006 -0.00006 2.14528 A15 1.96519 -0.00000 0.00000 0.00001 0.00001 1.96520 A16 1.87974 -0.00000 0.00000 -0.00007 -0.00007 1.87967 A17 1.89910 0.00000 0.00000 0.00006 0.00006 1.89916 A18 1.92855 0.00000 0.00000 0.00002 0.00002 1.92857 A19 1.88107 -0.00000 0.00000 0.00002 0.00002 1.88109 A20 1.90968 -0.00000 0.00000 -0.00004 -0.00004 1.90964 A21 1.82736 -0.00000 0.00000 -0.00001 -0.00001 1.82735 A22 1.96170 0.00000 0.00000 -0.00002 -0.00002 1.96168 A23 1.94577 -0.00000 0.00000 0.00000 0.00000 1.94578 A24 1.95281 0.00000 0.00000 0.00002 0.00002 1.95284 A25 1.91099 0.00000 0.00000 0.00004 0.00004 1.91103 A26 1.86622 -0.00000 0.00000 -0.00003 -0.00003 1.86619 A27 2.09673 0.00000 0.00000 0.00001 0.00001 2.09674 A28 2.14492 0.00001 0.00000 0.00003 0.00003 2.14495 A29 2.04110 -0.00001 0.00000 -0.00004 -0.00004 2.04106 A30 2.06745 0.00001 0.00000 0.00004 0.00004 2.06750 A31 2.14625 -0.00001 0.00000 -0.00009 -0.00009 2.14615 A32 2.06858 0.00000 0.00000 0.00005 0.00005 2.06864 A33 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 A34 2.08402 0.00001 0.00000 0.00003 0.00003 2.08406 A35 2.14468 -0.00001 0.00000 -0.00003 -0.00003 2.14465 A36 2.08481 -0.00000 0.00000 -0.00002 -0.00002 2.08479 A37 2.06324 -0.00000 0.00000 -0.00003 -0.00003 2.06321 A38 2.13465 0.00001 0.00000 0.00005 0.00005 2.13470 A39 2.03648 0.00000 0.00000 0.00002 0.00002 2.03650 A40 2.02842 -0.00000 0.00000 -0.00003 -0.00003 2.02839 A41 2.06408 -0.00000 0.00000 0.00001 0.00001 2.06409 A42 2.19012 0.00000 0.00000 0.00002 0.00002 2.19014 A43 2.23798 0.00000 0.00000 0.00002 0.00002 2.23801 A44 2.03728 -0.00001 0.00000 -0.00005 -0.00005 2.03723 A45 2.00790 0.00000 0.00000 0.00003 0.00003 2.00793 A46 1.95940 -0.00001 0.00000 -0.00004 -0.00004 1.95936 A47 2.19529 0.00000 0.00000 -0.00002 -0.00002 2.19527 A48 2.12739 0.00001 0.00000 0.00006 0.00006 2.12745 A49 1.95916 0.00000 0.00000 0.00003 0.00003 1.95918 A50 2.09656 -0.00000 0.00000 -0.00001 -0.00001 2.09655 A51 2.22745 -0.00000 0.00000 -0.00002 -0.00002 2.22743 A52 1.98810 -0.00000 0.00000 -0.00002 -0.00002 1.98808 A53 2.11326 0.00000 0.00000 0.00002 0.00002 2.11328 A54 2.18178 -0.00000 0.00000 0.00000 0.00000 2.18178 A55 2.11836 0.00000 0.00000 0.00002 0.00002 2.11838 A56 2.08527 -0.00000 0.00000 -0.00001 -0.00001 2.08526 A57 2.07955 0.00000 0.00000 -0.00000 -0.00000 2.07955 A58 2.10547 -0.00000 0.00000 -0.00000 -0.00000 2.10547 A59 2.11108 0.00000 0.00000 0.00002 0.00002 2.11110 A60 2.06662 -0.00000 0.00000 -0.00002 -0.00002 2.06660 A61 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A62 2.09722 -0.00000 0.00000 -0.00001 -0.00001 2.09722 A63 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A64 2.09592 0.00000 0.00000 0.00000 0.00000 2.09593 A65 2.09338 -0.00000 0.00000 -0.00001 -0.00001 2.09338 A66 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A67 2.08993 -0.00000 0.00000 -0.00001 -0.00001 2.08993 A68 2.09481 0.00000 0.00000 0.00001 0.00001 2.09482 A69 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A70 2.10564 0.00000 0.00000 0.00001 0.00001 2.10565 A71 2.08500 0.00000 0.00000 -0.00000 -0.00000 2.08500 A72 2.09254 -0.00000 0.00000 -0.00001 -0.00001 2.09254 A73 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 A74 3.14154 -0.00000 0.00000 -0.00003 -0.00003 3.14151 D1 -0.00804 -0.00000 0.00000 -0.00004 -0.00004 -0.00808 D2 3.08362 -0.00000 0.00000 -0.00006 -0.00006 3.08356 D3 0.00281 0.00000 0.00000 0.00004 0.00004 0.00284 D4 3.13858 0.00000 0.00000 0.00008 0.00008 3.13867 D5 -2.81173 -0.00000 0.00000 -0.00071 -0.00071 -2.81245 D6 -0.68826 0.00000 0.00000 -0.00071 -0.00071 -0.68897 D7 1.40685 -0.00000 0.00000 -0.00076 -0.00076 1.40609 D8 0.00198 0.00001 0.00000 0.00008 0.00008 0.00205 D9 3.13601 0.00000 0.00000 0.00001 0.00001 3.13602 D10 -0.00222 -0.00000 0.00000 -0.00004 -0.00004 -0.00226 D11 -3.14065 -0.00000 0.00000 -0.00002 -0.00002 -3.14067 D12 -0.00055 0.00000 0.00000 0.00005 0.00005 -0.00050 D13 -3.13424 0.00000 0.00000 -0.00003 -0.00003 -3.13427 D14 -0.00090 -0.00001 0.00000 -0.00008 -0.00008 -0.00098 D15 -3.13508 0.00000 0.00000 -0.00001 -0.00001 -3.13509 D16 0.00184 0.00000 0.00000 -0.00001 -0.00001 0.00184 D17 3.14042 -0.00000 0.00000 -0.00002 -0.00002 3.14039 D18 3.13471 0.00000 0.00000 0.00008 0.00008 3.13480 D19 -0.00990 -0.00000 0.00000 0.00007 0.00007 -0.00983 D20 1.75677 0.00000 0.00000 0.00051 0.00051 1.75727 D21 -0.37378 0.00000 0.00000 0.00053 0.00053 -0.37325 D22 -2.44223 0.00000 0.00000 0.00058 0.00058 -2.44165 D23 -1.37519 0.00000 0.00000 0.00041 0.00041 -1.37479 D24 2.77744 -0.00000 0.00000 0.00043 0.00043 2.77787 D25 0.70900 0.00000 0.00000 0.00048 0.00048 0.70948 D26 0.01134 0.00000 0.00000 0.00003 0.00003 0.01136 D27 -3.08255 0.00000 0.00000 0.00005 0.00005 -3.08250 D28 -0.00934 -0.00000 0.00000 0.00000 0.00000 -0.00934 D29 3.14156 -0.00000 0.00000 -0.00003 -0.00003 3.14154 D30 1.14348 0.00000 0.00000 0.00019 0.00019 1.14367 D31 -0.98582 0.00000 0.00000 0.00021 0.00021 -0.98561 D32 -3.05162 0.00000 0.00000 0.00021 0.00021 -3.05141 D33 -3.03699 0.00000 0.00000 0.00012 0.00012 -3.03687 D34 1.11690 -0.00000 0.00000 0.00014 0.00014 1.11704 D35 -0.94890 0.00000 0.00000 0.00014 0.00014 -0.94876 D36 -0.95115 -0.00000 0.00000 0.00009 0.00009 -0.95106 D37 -3.08045 -0.00000 0.00000 0.00012 0.00012 -3.08034 D38 1.13693 -0.00000 0.00000 0.00011 0.00011 1.13704 D39 -0.02442 -0.00000 0.00000 0.00001 0.00001 -0.02441 D40 -3.13320 -0.00000 0.00000 0.00004 0.00004 -3.13315 D41 2.02589 0.00000 0.00000 -0.00000 -0.00000 2.02589 D42 -1.08288 -0.00000 0.00000 0.00003 0.00003 -1.08285 D43 -2.16505 0.00000 0.00000 0.00004 0.00004 -2.16501 D44 1.00936 0.00000 0.00000 0.00007 0.00007 1.00944 D45 0.10934 0.00000 0.00000 0.00035 0.00035 0.10969 D46 -3.03854 0.00000 0.00000 0.00035 0.00035 -3.03819 D47 -1.90440 0.00000 0.00000 0.00034 0.00034 -1.90406 D48 1.23091 0.00000 0.00000 0.00034 0.00034 1.23124 D49 2.25987 -0.00000 0.00000 0.00030 0.00030 2.26018 D50 -0.88801 -0.00000 0.00000 0.00030 0.00030 -0.88770 D51 -3.12514 -0.00000 0.00000 0.00002 0.00002 -3.12511 D52 -0.02987 0.00000 0.00000 0.00011 0.00011 -0.02976 D53 -0.01446 -0.00000 0.00000 -0.00000 -0.00000 -0.01446 D54 3.08081 0.00000 0.00000 0.00009 0.00009 3.08090 D55 0.05085 -0.00000 0.00000 -0.00008 -0.00008 0.05076 D56 -3.12752 0.00000 0.00000 -0.00001 -0.00001 -3.12754 D57 -3.05890 -0.00000 0.00000 -0.00006 -0.00006 -3.05896 D58 0.04591 0.00000 0.00000 0.00002 0.00002 0.04593 D59 3.13674 0.00000 0.00000 0.00003 0.00003 3.13677 D60 -0.03587 -0.00000 0.00000 -0.00002 -0.00002 -0.03590 D61 0.03938 -0.00000 0.00000 -0.00006 -0.00006 0.03933 D62 -3.13324 -0.00000 0.00000 -0.00011 -0.00011 -3.13334 D63 -3.11496 -0.00000 0.00000 -0.00001 -0.00001 -3.11497 D64 0.05926 -0.00000 0.00000 -0.00002 -0.00002 0.05925 D65 0.05816 0.00000 0.00000 0.00004 0.00004 0.05820 D66 -3.05079 0.00000 0.00000 0.00004 0.00004 -3.05076 D67 -0.02724 -0.00000 0.00000 -0.00003 -0.00003 -0.02727 D68 3.08032 -0.00000 0.00000 -0.00003 -0.00003 3.08030 D69 3.07954 0.00000 0.00000 0.00008 0.00008 3.07961 D70 -0.02459 -0.00000 0.00000 0.00000 0.00000 -0.02459 D71 0.05665 0.00000 0.00000 0.00005 0.00005 0.05670 D72 -3.13936 0.00000 0.00000 0.00001 0.00001 -3.13935 D73 -3.07875 -0.00000 0.00000 0.00005 0.00005 -3.07870 D74 0.00842 -0.00000 0.00000 0.00002 0.00002 0.00844 D75 0.00301 -0.00000 0.00000 -0.00003 -0.00003 0.00298 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13223 -0.00000 0.00000 -0.00008 -0.00008 -3.13231 D78 -0.00038 -0.00000 0.00000 -0.00005 -0.00005 -0.00043 D79 -3.03875 -0.00000 0.00000 -0.00092 -0.00092 -3.03967 D80 0.10126 -0.00000 0.00000 -0.00091 -0.00091 0.10036 D81 0.11323 -0.00000 0.00000 -0.00095 -0.00095 0.11228 D82 -3.02994 -0.00000 0.00000 -0.00094 -0.00094 -3.03087 D83 3.14130 -0.00000 0.00000 0.00003 0.00003 3.14133 D84 0.00694 -0.00000 0.00000 -0.00002 -0.00002 0.00691 D85 0.00128 0.00000 0.00000 0.00002 0.00002 0.00130 D86 -3.13308 -0.00000 0.00000 -0.00004 -0.00004 -3.13312 D87 3.14061 0.00000 0.00000 -0.00002 -0.00002 3.14058 D88 0.00173 0.00000 0.00000 -0.00003 -0.00003 0.00170 D89 -0.00253 -0.00000 0.00000 -0.00001 -0.00001 -0.00254 D90 -3.14141 -0.00000 0.00000 -0.00001 -0.00001 -3.14142 D91 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00050 D92 -3.13934 -0.00000 0.00000 -0.00003 -0.00003 -3.13936 D93 3.13506 0.00000 0.00000 0.00004 0.00004 3.13510 D94 -0.00479 0.00000 0.00000 0.00003 0.00003 -0.00476 D95 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D96 3.14060 0.00000 0.00000 -0.00001 -0.00001 3.14059 D97 3.13874 0.00000 0.00000 0.00001 0.00001 3.13876 D98 -0.00273 0.00000 0.00000 0.00001 0.00001 -0.00272 D99 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D100 3.14122 0.00000 0.00000 0.00002 0.00002 3.14125 D101 3.14136 -0.00000 0.00000 0.00002 0.00002 3.14137 D102 -0.00049 0.00000 0.00000 0.00003 0.00003 -0.00046 D103 0.00195 0.00000 0.00000 -0.00001 -0.00001 0.00194 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13939 -0.00000 0.00000 -0.00002 -0.00002 -3.13941 D106 -0.00053 -0.00000 0.00000 -0.00001 -0.00001 -0.00054 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002398 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-1.730049D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6785 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3703 -DE/DX = 0.0 ! ! R4 R(3,20) 1.4002 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9656 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4186 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3636 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3227 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3625 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3499 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4502 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3488 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3311 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1561 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(12,33) 1.078 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5629 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0857 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0902 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5642 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4887 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3975 -DE/DX = 0.0 ! ! R25 R(16,17) 1.385 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.391 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3954 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0877 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3685 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3745 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4179 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0797 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4738 -DE/DX = 0.0 ! ! R36 R(25,26) 1.403 -DE/DX = 0.0 ! ! R37 R(25,30) 1.404 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3873 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0821 -DE/DX = 0.0 ! ! R40 R(27,28) 1.402 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0822 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4037 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0824 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8647 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.3097 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8962 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7235 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3655 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.346 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2867 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7071 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7364 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.448 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8141 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2783 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8062 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9153 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5975 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6973 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8139 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4987 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7786 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4144 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.6994 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.3958 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.485 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.8893 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.494 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9246 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1343 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.8966 -DE/DX = 0.0 ! ! A29 A(16,15,20) 116.9439 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4588 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9655 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5243 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.6896 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4076 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.8792 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.4498 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2131 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.3094 -DE/DX = 0.0 ! ! A39 A(18,19,20) 116.683 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.2182 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.2639 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.4859 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2284 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7246 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0461 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2631 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7799 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8938 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.2528 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1237 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.6225 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.9088 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.0818 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.007 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.374 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4765 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1494 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6344 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.957 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4073 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7397 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1617 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0986 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0877 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9417 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9707 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7439 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0243 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2318 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6448 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4615 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8935 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0413 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9955 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4629 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6749 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.163 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8323 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.1414 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.4748 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.5631 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1177 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6807 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1294 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9472 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0287 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.5806 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0563 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6272 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1052 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9314 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.6108 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.5631 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6843 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.3858 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8962 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.7696 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.1604 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.65 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6511 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6141 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5351 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9968 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5275 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4712 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.833 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.9997 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0016 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.3602 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.4917 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4904 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.1478 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.3986 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5164 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0749 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0428 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.0457 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8365 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.2849 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.0753 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.0949 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.545 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.4985 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.8616 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.0558 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7049 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8287 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.5223 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9085 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1946 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.2654 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.6314 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7236 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0568 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.2532 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5273 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4749 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.3946 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.3349 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.7956 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.5627 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.4881 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.4488 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.409 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.2485 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.8715 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.3964 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4835 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1705 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6144 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4684 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0245 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.1605 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.75 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.4332 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.6563 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9852 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3961 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0744 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5146 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9422 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0975 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1453 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9901 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0289 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8723 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6283 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.273 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0637 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9428 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8376 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1559 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) -0.0062 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9802 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9873 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0263 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1114 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9555 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8749 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0308 -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 0.775009D+01 0.196988D+02 0.657080D+02 x 0.381000D+00 0.968406D+00 0.323025D+01 y -0.573409D+01 -0.145746D+02 -0.486156D+02 z 0.519991D+01 0.132168D+02 0.440866D+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 0.788279D+03 0.116811D+03 0.129970D+03 aniso 0.118239D+04 0.175213D+03 0.194950D+03 xx 0.306316D+03 0.453913D+02 0.505047D+02 yx -0.752445D+02 -0.111501D+02 -0.124061D+02 yy 0.690486D+03 0.102319D+03 0.113846D+03 zx 0.239065D+02 0.354258D+01 0.394165D+01 zy -0.413279D+03 -0.612416D+02 -0.681404D+02 zz 0.136804D+04 0.202722D+03 0.225559D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.48388962 17.66579097 2.48852956 9 -0.58663663 11.42472956 -8.68963522 9 5.46302643 19.74819471 -7.88894505 8 4.78193479 14.65838437 -1.67606965 1 3.02769036 14.15626922 -1.67136025 7 10.14277559 10.27185354 -5.76207069 7 9.46269131 14.04325685 -7.64960383 7 8.96873159 14.19534506 -5.12730704 7 2.99538908 22.13506781 0.43854008 7 -1.11063362 33.95574477 7.55106294 6 10.15519889 11.66244787 -7.93140202 6 9.38559687 11.92325803 -4.04517367 6 8.11437788 16.53303755 -3.98024029 6 5.19845634 16.56767818 -3.51113505 6 3.67625824 16.08951012 -5.99947598 6 2.16461268 13.92977967 -6.23829669 6 0.87460682 13.55256833 -8.48410001 6 0.95303018 15.26205122 -10.47937671 6 2.48741931 17.39887875 -10.29641783 6 3.79519601 17.70368701 -8.08614237 6 4.43145214 19.10003492 -2.55560948 6 3.64226047 19.74500917 -0.16654532 6 2.58065611 20.12318239 4.27917511 6 2.41540625 22.39745006 2.87204311 6 1.65786461 24.86788190 3.91133249 6 1.26767977 25.21058280 6.51125634 6 0.55552360 27.54909558 7.45839146 6 0.22076500 29.59072807 5.80352134 6 0.60755958 29.26872554 3.19910100 6 1.32131508 26.92642854 2.27159049 6 -0.51536952 32.00396663 6.77059899 1 10.69670068 10.90777744 -9.74762007 1 9.12243198 11.58015335 -2.05437137 1 2.02159678 12.50558436 -4.77979584 1 -0.24195632 14.90430710 -12.11311257 1 4.50583839 20.64973703 -3.89174964 1 2.19123444 19.85546724 6.26396933 1 1.52585963 23.66602096 7.82618686 1 0.26225508 27.79823025 9.46693127 1 0.34791899 30.84620058 1.92309226 1 1.61926253 26.67284829 0.26545936 1 8.66075041 18.07283063 -5.22101908 1 9.04748382 16.75833778 -2.15729385 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.775009D+01 0.196988D+02 0.657080D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.775009D+01 0.196988D+02 0.657080D+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 0.788279D+03 0.116811D+03 0.129970D+03 aniso 0.118239D+04 0.175213D+03 0.194950D+03 xx 0.304330D+03 0.450971D+02 0.501773D+02 yx -0.589094D+02 -0.872948D+01 -0.971286D+01 yy 0.648570D+03 0.961081D+02 0.106935D+03 zx 0.919411D+01 0.136243D+01 0.151590D+01 zy 0.375666D+03 0.556680D+02 0.619390D+02 zz 0.141194D+04 0.209228D+03 0.232797D+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,2.1091588759,5.3 515752055,7.7095030598\F,-0.4044431271,7.4605407602,1.4030612598\F,2.9 089780124,10.1783557797,4.7888031034\O,2.652078062,5.9269861425,5.0196 208532\H,1.7194532036,5.7262747995,4.8703389666\N,5.3279851475,6.02770 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 15 hours 28 minutes 39.4 seconds. Elapsed time: 0 days 3 hours 52 minutes 22.4 seconds. File lengths (MBytes): RWF= 2382 Int= 0 D2E= 0 Chk= 60 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 10:15:02 2023.