Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_dmso.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-35445.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= 35447. 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=dmso) -------------------------------------------------------------- 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=21,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 = 0.02511 SCF Done: E(RB3LYP) = -1755.13156902 A.U. after 23 cycles NFock= 23 Conv=0.37D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93163 -24.69952 -24.69420 -19.16793 -14.41741 Alpha occ. eigenvalues -- -14.35966 -14.35467 -14.33414 -14.32286 -10.29717 Alpha occ. eigenvalues -- -10.28251 -10.26904 -10.26282 -10.26065 -10.25946 Alpha occ. eigenvalues -- -10.25245 -10.25110 -10.24587 -10.23800 -10.23440 Alpha occ. eigenvalues -- -10.23229 -10.22594 -10.22217 -10.21317 -10.21253 Alpha occ. eigenvalues -- -10.20920 -10.20489 -10.19714 -10.18902 -10.16272 Alpha occ. eigenvalues -- -8.01634 -5.97872 -5.97500 -5.97331 -1.23825 Alpha occ. eigenvalues -- -1.22981 -1.09883 -1.07856 -1.01212 -0.93630 Alpha occ. eigenvalues -- -0.92692 -0.89954 -0.88381 -0.86490 -0.84947 Alpha occ. eigenvalues -- -0.84654 -0.81973 -0.78728 -0.78392 -0.76156 Alpha occ. eigenvalues -- -0.75461 -0.73392 -0.68561 -0.67408 -0.64766 Alpha occ. eigenvalues -- -0.64584 -0.63272 -0.62555 -0.61693 -0.60818 Alpha occ. eigenvalues -- -0.59180 -0.57982 -0.56496 -0.55911 -0.55064 Alpha occ. eigenvalues -- -0.54210 -0.53024 -0.51791 -0.51359 -0.50627 Alpha occ. eigenvalues -- -0.49272 -0.48566 -0.48220 -0.47536 -0.47138 Alpha occ. eigenvalues -- -0.46360 -0.46025 -0.45462 -0.45011 -0.44798 Alpha occ. eigenvalues -- -0.44251 -0.44059 -0.43181 -0.42918 -0.42331 Alpha occ. eigenvalues -- -0.42240 -0.40305 -0.39987 -0.39504 -0.38870 Alpha occ. eigenvalues -- -0.38459 -0.37982 -0.37667 -0.36521 -0.35801 Alpha occ. eigenvalues -- -0.35138 -0.33672 -0.33317 -0.32736 -0.32145 Alpha occ. eigenvalues -- -0.31070 -0.30321 -0.28974 -0.28646 -0.27311 Alpha occ. eigenvalues -- -0.26924 -0.25168 -0.20177 Alpha virt. eigenvalues -- -0.16985 -0.09003 -0.04520 -0.03551 -0.02307 Alpha virt. eigenvalues -- -0.01981 -0.01624 -0.01405 -0.00588 -0.00384 Alpha virt. eigenvalues -- 0.00577 0.00589 0.00765 0.00906 0.01185 Alpha virt. eigenvalues -- 0.01393 0.02003 0.02190 0.02673 0.02932 Alpha virt. eigenvalues -- 0.03176 0.03494 0.03908 0.04144 0.04574 Alpha virt. eigenvalues -- 0.04717 0.05004 0.05244 0.05793 0.05941 Alpha virt. eigenvalues -- 0.06262 0.06482 0.06816 0.07134 0.07323 Alpha virt. eigenvalues -- 0.07691 0.07758 0.08114 0.08429 0.08670 Alpha virt. eigenvalues -- 0.08881 0.09392 0.09882 0.09972 0.10168 Alpha virt. eigenvalues -- 0.10414 0.10635 0.10731 0.10909 0.11404 Alpha virt. eigenvalues -- 0.11507 0.11731 0.12195 0.12287 0.12461 Alpha virt. eigenvalues -- 0.12654 0.12707 0.12904 0.12949 0.13079 Alpha virt. eigenvalues -- 0.13269 0.13467 0.13704 0.13952 0.14006 Alpha virt. eigenvalues -- 0.14305 0.14447 0.14684 0.14880 0.15015 Alpha virt. eigenvalues -- 0.15427 0.15663 0.15829 0.16009 0.16199 Alpha virt. eigenvalues -- 0.16610 0.16738 0.16933 0.17409 0.17530 Alpha virt. eigenvalues -- 0.17999 0.18235 0.18492 0.18739 0.18794 Alpha virt. eigenvalues -- 0.18889 0.19080 0.19331 0.19698 0.19893 Alpha virt. eigenvalues -- 0.20239 0.20397 0.20711 0.20749 0.21110 Alpha virt. eigenvalues -- 0.21166 0.21737 0.21848 0.22234 0.22517 Alpha virt. eigenvalues -- 0.22672 0.22864 0.23005 0.23362 0.23518 Alpha virt. eigenvalues -- 0.23844 0.23940 0.24217 0.24247 0.24558 Alpha virt. eigenvalues -- 0.24974 0.25058 0.25383 0.25678 0.25863 Alpha virt. eigenvalues -- 0.25921 0.26121 0.26445 0.26741 0.26981 Alpha virt. eigenvalues -- 0.27246 0.27472 0.27588 0.27897 0.28273 Alpha virt. eigenvalues -- 0.28383 0.28646 0.28949 0.29095 0.29338 Alpha virt. eigenvalues -- 0.29807 0.29873 0.30379 0.30400 0.30600 Alpha virt. eigenvalues -- 0.30941 0.30986 0.31362 0.31658 0.32118 Alpha virt. eigenvalues -- 0.32414 0.32692 0.33041 0.33408 0.33835 Alpha virt. eigenvalues -- 0.34103 0.34715 0.34921 0.35033 0.35281 Alpha virt. eigenvalues -- 0.35723 0.35949 0.36111 0.36658 0.36881 Alpha 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1.11238 Alpha virt. eigenvalues -- 1.11529 1.12169 1.13198 1.13952 1.14850 Alpha virt. eigenvalues -- 1.14968 1.15123 1.17129 1.18702 1.19009 Alpha virt. eigenvalues -- 1.19417 1.21273 1.22596 1.23203 1.24243 Alpha virt. eigenvalues -- 1.26122 1.26602 1.26786 1.27623 1.28575 Alpha virt. eigenvalues -- 1.29383 1.31203 1.31520 1.32269 1.32780 Alpha virt. eigenvalues -- 1.34342 1.35057 1.36783 1.37470 1.38925 Alpha virt. eigenvalues -- 1.39802 1.40887 1.41235 1.43897 1.44562 Alpha virt. eigenvalues -- 1.45499 1.46018 1.46256 1.47395 1.47852 Alpha virt. eigenvalues -- 1.48530 1.49128 1.49308 1.50280 1.51157 Alpha virt. eigenvalues -- 1.51370 1.52172 1.52654 1.53720 1.54162 Alpha virt. eigenvalues -- 1.55111 1.55698 1.56705 1.57849 1.58774 Alpha virt. eigenvalues -- 1.59187 1.59752 1.60176 1.60703 1.62002 Alpha virt. eigenvalues -- 1.62631 1.63403 1.63804 1.64081 1.65061 Alpha virt. eigenvalues -- 1.65633 1.66578 1.66966 1.68051 1.68508 Alpha virt. eigenvalues -- 1.69034 1.69407 1.70054 1.70772 1.72138 Alpha virt. eigenvalues -- 1.72947 1.73511 1.73846 1.74202 1.74416 Alpha virt. eigenvalues -- 1.74944 1.75529 1.76099 1.77088 1.78382 Alpha virt. eigenvalues -- 1.79386 1.80247 1.80756 1.82110 1.83006 Alpha virt. eigenvalues -- 1.83375 1.84073 1.85776 1.85909 1.87679 Alpha virt. eigenvalues -- 1.88479 1.90015 1.90422 1.92100 1.92321 Alpha virt. eigenvalues -- 1.92851 1.93604 1.93959 1.94374 1.95247 Alpha virt. eigenvalues -- 1.95286 1.96000 1.97318 1.97649 1.98019 Alpha virt. eigenvalues -- 1.98926 1.99260 2.01213 2.02721 2.03715 Alpha virt. eigenvalues -- 2.03984 2.04424 2.06393 2.06690 2.07241 Alpha virt. eigenvalues -- 2.07403 2.07923 2.08026 2.08944 2.09915 Alpha virt. eigenvalues -- 2.10145 2.11002 2.12158 2.13741 2.14063 Alpha virt. eigenvalues -- 2.15495 2.18818 2.19624 2.22044 2.22392 Alpha virt. eigenvalues -- 2.23591 2.25198 2.25985 2.28324 2.28837 Alpha virt. eigenvalues -- 2.29455 2.30685 2.30973 2.32011 2.32355 Alpha virt. eigenvalues -- 2.34012 2.34794 2.36857 2.38881 2.38905 Alpha virt. eigenvalues -- 2.41976 2.42001 2.42975 2.43562 2.44645 Alpha virt. eigenvalues -- 2.45463 2.46106 2.47998 2.50662 2.52174 Alpha virt. eigenvalues -- 2.56057 2.58069 2.58956 2.59408 2.59786 Alpha virt. eigenvalues -- 2.60957 2.61168 2.61757 2.62675 2.63205 Alpha virt. eigenvalues -- 2.64895 2.66233 2.66645 2.67015 2.67540 Alpha virt. eigenvalues -- 2.68378 2.69050 2.69754 2.71039 2.71468 Alpha virt. eigenvalues -- 2.71914 2.72768 2.73530 2.73719 2.76104 Alpha virt. eigenvalues -- 2.76650 2.76943 2.78243 2.78718 2.79056 Alpha virt. eigenvalues -- 2.79427 2.80074 2.81057 2.82144 2.82806 Alpha virt. eigenvalues -- 2.83740 2.84869 2.85533 2.86939 2.87397 Alpha virt. eigenvalues -- 2.88456 2.88999 2.89844 2.91013 2.92117 Alpha virt. eigenvalues -- 2.92386 2.93235 2.95317 2.96602 2.96824 Alpha virt. eigenvalues -- 2.97313 2.99096 2.99941 3.01701 3.02734 Alpha virt. eigenvalues -- 3.04594 3.05949 3.06617 3.07103 3.08140 Alpha virt. eigenvalues -- 3.09625 3.10446 3.11290 3.11767 3.12579 Alpha virt. eigenvalues -- 3.13489 3.14829 3.18467 3.19183 3.19331 Alpha virt. eigenvalues -- 3.19761 3.20959 3.23821 3.25881 3.26639 Alpha virt. eigenvalues -- 3.30734 3.33513 3.35424 3.38039 3.42059 Alpha virt. eigenvalues -- 3.43697 3.45467 3.46794 3.50581 3.51566 Alpha virt. eigenvalues -- 3.54444 3.56761 3.57202 3.60433 3.63148 Alpha virt. eigenvalues -- 3.66295 3.66759 3.67021 3.71839 3.74738 Alpha virt. eigenvalues -- 3.78032 3.80368 3.81102 3.82327 3.84298 Alpha virt. eigenvalues -- 3.85413 3.86761 3.89129 3.89565 3.92014 Alpha virt. eigenvalues -- 3.93433 3.95708 3.96099 3.96762 3.97610 Alpha virt. eigenvalues -- 3.98851 3.99911 4.00817 4.04121 4.05430 Alpha virt. eigenvalues -- 4.07898 4.10702 4.12452 4.13365 4.14314 Alpha virt. eigenvalues -- 4.17106 4.19356 4.24466 4.27496 4.42788 Alpha virt. eigenvalues -- 4.46622 4.55275 4.60303 4.64163 4.80310 Alpha virt. eigenvalues -- 4.81759 4.84103 4.86076 4.88044 5.07446 Alpha virt. eigenvalues -- 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0.003228 -0.000483 6.671713 7 N 0.008180 0.000259 -0.009119 0.013324 -0.009303 -0.033214 8 N 0.043864 -0.000237 0.005656 0.065803 -0.035809 -0.007936 9 N 0.169042 -0.000003 -0.002692 0.003817 -0.004902 -0.000108 10 N 0.000029 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C 0.000603 -0.001399 -0.000650 -0.004217 -0.000602 0.275359 12 C 0.010642 -0.001523 0.001162 0.000749 0.006239 0.351164 13 C -0.293186 0.001088 0.038127 -0.424515 0.200280 0.016406 14 C -0.319498 0.015609 -0.146343 0.578950 -0.037264 0.062620 15 C 0.289912 -0.057006 -0.710541 0.096070 -0.108275 -0.041450 16 C -0.123702 -0.244496 -0.030235 0.089401 -0.063053 -0.011633 17 C -0.101693 0.464005 -0.023470 0.024322 -0.038347 0.012630 18 C -0.002486 -0.181667 0.086344 0.004009 0.011036 -0.002689 19 C 0.092866 0.000280 -0.362433 0.080514 -0.033496 0.003170 20 C 0.259693 0.017534 0.950293 0.033198 -0.039516 -0.005766 21 C -0.574618 0.005917 0.129451 -0.148885 0.047201 0.025201 22 C -1.907328 0.000334 0.083500 -0.404300 0.130227 0.021061 23 C -5.368443 0.000032 0.001262 0.007335 0.025409 -0.000270 24 C 4.114592 -0.000032 -0.007217 -0.083653 0.052121 0.000730 25 C 0.434109 0.000001 -0.000332 -0.000350 0.007482 0.000010 26 C -0.483741 0.000000 0.000009 -0.002887 0.006929 0.000004 27 C -0.262043 0.000000 0.000006 -0.000103 0.000994 -0.000000 28 C -0.028417 -0.000000 -0.000005 0.000032 0.000011 0.000000 29 C 0.096169 -0.000000 -0.000071 0.000537 -0.001749 -0.000001 30 C 0.718626 -0.000002 -0.000011 0.004599 -0.006334 -0.000008 31 C -0.020625 -0.000000 -0.000000 0.000002 0.000005 0.000000 32 H 0.000170 -0.000099 -0.000048 -0.000184 0.000207 -0.070656 33 H 0.002479 -0.000088 -0.000087 -0.002620 -0.000110 -0.053107 34 H 0.013787 -0.022738 0.000642 0.011563 -0.034381 0.003102 35 H -0.000040 -0.003834 0.004472 -0.000359 -0.000501 -0.000217 36 H 0.023073 -0.000279 0.012812 0.022782 0.009506 -0.000861 37 H -0.238176 0.000000 -0.000008 -0.000439 -0.001685 0.000002 38 H 0.046199 0.000000 0.000004 0.000049 0.000306 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0.743669 22 C -0.009167 1.529887 1.207603 23.147131 1.434867 -6.858378 23 C -0.035168 -0.102682 0.491499 1.434867 19.024236 -7.593181 24 C -0.028988 0.082977 0.743669 -6.858378 -7.593181 18.207634 25 C -0.011620 0.028349 -0.050093 -0.240785 -1.249147 1.086318 26 C -0.003171 -0.000271 0.165523 -1.611269 1.221743 -0.467061 27 C -0.000002 -0.001542 0.021679 0.600978 -0.320499 0.098952 28 C 0.000131 0.002294 -0.028849 -0.118003 -0.176102 -0.739707 29 C 0.004837 -0.009448 0.105824 -0.388094 0.227833 0.040257 30 C 0.014841 0.027504 -0.351215 -0.163497 -2.549565 0.360043 31 C -0.000009 -0.000010 -0.003008 0.041703 -0.008460 0.346114 32 H 0.005626 -0.004795 0.001094 0.000666 0.000033 0.000026 33 H -0.005117 0.013266 0.012218 0.001592 -0.002881 0.001941 34 H 0.060705 0.035534 0.028248 0.025369 0.000667 -0.004798 35 H -0.153164 0.192774 -0.002638 -0.004772 0.000051 -0.000466 36 H 0.141013 0.142647 0.256519 0.078243 -0.033926 -0.051192 37 H 0.000516 0.000163 0.009527 0.164362 0.641704 -0.261026 38 H -0.000197 -0.000011 0.000006 -0.070303 -0.057164 -0.001364 39 H 0.000007 -0.000006 0.000251 0.007261 0.013635 0.003940 40 H -0.000193 -0.000318 0.002040 0.004971 0.006106 0.002873 41 H 0.003371 0.004353 -0.004240 -0.026574 -0.003816 0.020458 42 H 0.012062 0.012784 0.169798 0.129481 0.000071 0.026434 43 H -0.029698 -0.115648 -0.135151 -0.089423 0.054000 -0.074096 25 26 27 28 29 30 1 S 0.434109 -0.483741 -0.262043 -0.028417 0.096169 0.718626 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000332 0.000009 0.000006 -0.000005 -0.000071 -0.000011 4 O -0.000350 -0.002887 -0.000103 0.000032 0.000537 0.004599 5 H 0.007482 0.006929 0.000994 0.000011 -0.001749 -0.006334 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 -0.001511 -0.000537 0.000008 0.000004 0.000177 0.001710 9 N -0.431612 -0.231896 -0.054835 0.008628 0.176537 0.509969 10 N 0.042701 0.041827 -0.036992 0.929445 0.033425 0.006157 11 C 0.000018 0.000028 -0.000000 0.000001 0.000001 0.000006 12 C -0.000710 -0.000367 -0.000003 0.000001 0.000124 0.000849 13 C 0.003472 0.002133 -0.002037 -0.000134 -0.001444 -0.023767 14 C -0.229297 -0.164513 0.036855 -0.013187 0.060977 0.065466 15 C 0.021129 0.018451 0.004840 -0.000682 0.010224 0.006642 16 C -0.022382 -0.002099 0.001001 -0.000246 0.003908 -0.002764 17 C -0.006374 -0.000840 0.000070 -0.000106 0.000721 -0.001895 18 C 0.002294 0.000519 0.000026 0.000086 -0.000336 0.000598 19 C -0.011620 -0.003171 -0.000002 0.000131 0.004837 0.014841 20 C 0.028349 -0.000271 -0.001542 0.002294 -0.009448 0.027504 21 C -0.050093 0.165523 0.021679 -0.028849 0.105824 -0.351215 22 C -0.240785 -1.611269 0.600978 -0.118003 -0.388094 -0.163497 23 C -1.249147 1.221743 -0.320499 -0.176102 0.227833 -2.549565 24 C 1.086318 -0.467061 0.098952 -0.739707 0.040257 0.360043 25 C 9.795622 1.224773 -2.390041 0.561437 -1.946679 0.607537 26 C 1.224773 9.252324 -0.381508 0.695621 -0.721543 -0.855251 27 C -2.390041 -0.381508 11.279622 -1.085869 -1.998853 -0.450477 28 C 0.561437 0.695621 -1.085869 15.819243 0.261585 -0.118915 29 C -1.946679 -0.721543 -1.998853 0.261585 11.478752 -0.879632 30 C 0.607537 -0.855251 -0.450477 -0.118915 -0.879632 9.358655 31 C -2.045260 -1.630821 1.324891 -12.056947 -0.381537 -0.351154 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 -0.001119 -0.000381 -0.000068 0.000015 0.000086 0.000518 35 H 0.000030 0.000003 0.000001 0.000000 -0.000010 -0.000023 36 H 0.058450 0.007681 0.005537 -0.001008 -0.035499 -0.026452 37 H -0.086427 -0.003607 0.038293 0.001618 -0.001822 -0.070183 38 H -0.028974 0.500508 0.005623 -0.009830 -0.041077 0.009070 39 H 0.063223 -0.028724 0.275279 -0.000076 0.072929 0.013981 40 H 0.051136 0.028975 0.058724 -0.034658 0.288305 -0.021860 41 H -0.094594 -0.015970 -0.038263 -0.037328 0.068895 0.434545 42 H 0.000409 0.001072 -0.000208 -0.000003 -0.000523 -0.001532 43 H -0.003644 -0.000802 0.000372 -0.000290 0.000226 -0.004234 31 32 33 34 35 36 1 S -0.020625 0.000170 0.002479 0.013787 -0.000040 0.023073 2 F -0.000000 -0.000099 -0.000088 -0.022738 -0.003834 -0.000279 3 F -0.000000 -0.000048 -0.000087 0.000642 0.004472 0.012812 4 O 0.000002 -0.000184 -0.002620 0.011563 -0.000359 0.022782 5 H 0.000005 0.000207 -0.000110 -0.034381 -0.000501 0.009506 6 N 0.000000 -0.070656 -0.053107 0.003102 -0.000217 -0.000861 7 N 0.000000 -0.075754 0.009332 0.001333 0.002269 -0.002593 8 N -0.000000 0.013754 -0.085876 0.014974 -0.000292 -0.002293 9 N -0.003667 -0.000000 -0.000334 0.001287 0.000062 -0.064878 10 N -0.750192 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.438870 0.024831 0.010012 0.000390 0.001040 12 C 0.000000 0.019938 0.424007 -0.018431 0.000466 -0.002556 13 C 0.000086 0.010725 -0.008088 -0.069762 -0.003393 -0.030527 14 C -0.000473 -0.004703 0.011602 -0.072531 -0.016121 -0.201632 15 C -0.000246 0.001168 0.023356 -0.157956 -0.017141 -0.071288 16 C 0.000037 0.000634 -0.014823 0.439238 -0.097071 -0.043104 17 C 0.000002 -0.006604 -0.014688 0.046266 -0.273826 -0.027875 18 C 0.000000 -0.004161 0.001815 -0.071846 0.580491 0.011137 19 C -0.000009 0.005626 -0.005117 0.060705 -0.153164 0.141013 20 C -0.000010 -0.004795 0.013266 0.035534 0.192774 0.142647 21 C -0.003008 0.001094 0.012218 0.028248 -0.002638 0.256519 22 C 0.041703 0.000666 0.001592 0.025369 -0.004772 0.078243 23 C -0.008460 0.000033 -0.002881 0.000667 0.000051 -0.033926 24 C 0.346114 0.000026 0.001941 -0.004798 -0.000466 -0.051192 25 C -2.045260 0.000001 0.000212 -0.001119 0.000030 0.058450 26 C -1.630821 0.000000 -0.000008 -0.000381 0.000003 0.007681 27 C 1.324891 -0.000000 0.000001 -0.000068 0.000001 0.005537 28 C -12.056947 0.000000 -0.000001 0.000015 0.000000 -0.001008 29 C -0.381537 0.000000 -0.000010 0.000086 -0.000010 -0.035499 30 C -0.351154 0.000002 0.000033 0.000518 -0.000023 -0.026452 31 C 23.466264 0.000000 0.000000 0.000001 -0.000000 -0.000898 32 H 0.000000 0.471431 0.000375 -0.000446 -0.000228 0.000223 33 H 0.000000 0.000375 0.460002 -0.003425 0.000018 -0.000332 34 H 0.000001 -0.000446 -0.003425 0.559316 -0.001785 -0.007435 35 H -0.000000 -0.000228 0.000018 -0.001785 0.569193 -0.000045 36 H -0.000898 0.000223 -0.000332 -0.007435 -0.000045 0.568535 37 H 0.004277 -0.000000 -0.000228 0.000434 -0.000002 0.000592 38 H 0.036347 0.000000 0.000019 -0.000048 0.000000 -0.000243 39 H -0.128459 -0.000000 -0.000000 -0.000000 -0.000000 0.000015 40 H -0.092985 -0.000000 -0.000000 -0.000002 0.000000 0.000901 41 H 0.038131 0.000000 0.000006 0.000042 -0.000018 -0.010956 42 H 0.000016 -0.000864 0.002111 0.007320 -0.001063 -0.029749 43 H -0.000003 0.000574 -0.008767 -0.003265 0.000257 -0.000911 37 38 39 40 41 42 1 S -0.238176 0.046199 -0.001608 -0.001100 0.010817 -0.008947 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000036 3 F -0.000008 0.000004 -0.000000 0.000003 -0.000038 -0.026667 4 O -0.000439 0.000049 0.000001 -0.000002 0.000167 0.002466 5 H -0.001685 0.000306 0.000000 0.000003 0.000029 -0.003875 6 N 0.000002 0.000000 -0.000000 -0.000000 0.000002 0.008653 7 N 0.000025 -0.000004 0.000000 0.000000 -0.000008 0.010421 8 N 0.000219 -0.000042 0.000001 -0.000002 0.000114 -0.054844 9 N -0.009412 0.003766 -0.000087 -0.000709 0.010781 -0.006810 10 N 0.000011 -0.000490 0.001667 0.001583 -0.000680 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 0.003066 12 C -0.000006 -0.000019 0.000000 -0.000000 0.000001 -0.014980 13 C -0.006058 0.001626 -0.000047 0.000087 -0.000519 0.274038 14 C 0.008526 -0.006432 0.000528 0.000879 -0.010467 -0.062555 15 C -0.007263 0.000013 0.000016 0.000314 -0.006353 -0.138841 16 C 0.005008 -0.000747 0.000014 0.000040 -0.001240 -0.009388 17 C 0.001023 -0.000122 0.000002 0.000019 -0.000856 0.013381 18 C -0.000095 0.000015 -0.000001 -0.000020 0.000282 -0.004833 19 C 0.000516 -0.000197 0.000007 -0.000193 0.003371 0.012062 20 C 0.000163 -0.000011 -0.000006 -0.000318 0.004353 0.012784 21 C 0.009527 0.000006 0.000251 0.002040 -0.004240 0.169798 22 C 0.164362 -0.070303 0.007261 0.004971 -0.026574 0.129481 23 C 0.641704 -0.057164 0.013635 0.006106 -0.003816 0.000071 24 C -0.261026 -0.001364 0.003940 0.002873 0.020458 0.026434 25 C -0.086427 -0.028974 0.063223 0.051136 -0.094594 0.000409 26 C -0.003607 0.500508 -0.028724 0.028975 -0.015970 0.001072 27 C 0.038293 0.005623 0.275279 0.058724 -0.038263 -0.000208 28 C 0.001618 -0.009830 -0.000076 -0.034658 -0.037328 -0.000003 29 C -0.001822 -0.041077 0.072929 0.288305 0.068895 -0.000523 30 C -0.070183 0.009070 0.013981 -0.021860 0.434545 -0.001532 31 C 0.004277 0.036347 -0.128459 -0.092985 0.038131 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000864 33 H -0.000228 0.000019 -0.000000 -0.000000 0.000006 0.002111 34 H 0.000434 -0.000048 -0.000000 -0.000002 0.000042 0.007320 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.001063 36 H 0.000592 -0.000243 0.000015 0.000901 -0.010956 -0.029749 37 H 0.435838 -0.032711 0.005094 -0.000465 0.002242 0.000104 38 H -0.032711 0.571756 -0.034505 0.003881 -0.007425 -0.000022 39 H 0.005094 -0.034505 0.491542 -0.003971 0.003657 -0.000001 40 H -0.000465 0.003881 -0.003971 0.491275 -0.027330 -0.000024 41 H 0.002242 -0.007425 0.003657 -0.027330 0.501707 0.000618 42 H 0.000104 -0.000022 -0.000001 -0.000024 0.000618 0.479652 43 H -0.000152 0.000235 -0.000006 0.000054 -0.000960 -0.035552 43 1 S -0.046060 2 F 0.000024 3 F 0.008788 4 O 0.002173 5 H 0.001916 6 N -0.001011 7 N -0.009727 8 N -0.000355 9 N 0.004248 10 N 0.000000 11 C -0.006091 12 C 0.003901 13 C 0.519098 14 C 0.122164 15 C -0.011704 16 C 0.050836 17 C 0.029537 18 C -0.006292 19 C -0.029698 20 C -0.115648 21 C -0.135151 22 C -0.089423 23 C 0.054000 24 C -0.074096 25 C -0.003644 26 C -0.000802 27 C 0.000372 28 C -0.000290 29 C 0.000226 30 C -0.004234 31 C -0.000003 32 H 0.000574 33 H -0.008767 34 H -0.003265 35 H 0.000257 36 H -0.000911 37 H -0.000152 38 H 0.000235 39 H -0.000006 40 H 0.000054 41 H -0.000960 42 H -0.035552 43 H 0.507379 Mulliken charges: 1 1 S -0.445137 2 F -0.180153 3 F -0.119764 4 O -0.171606 5 H 0.255208 6 N -0.224125 7 N -0.151715 8 N 0.141112 9 N 0.276839 10 N -0.240980 11 C -0.110550 12 C 0.016441 13 C -0.654627 14 C 0.786718 15 C 1.358004 16 C -0.076832 17 C -0.612120 18 C -0.000046 19 C -0.420964 20 C -0.989187 21 C -0.424255 22 C 0.193351 23 C 0.742902 24 C -0.977774 25 C 0.852232 26 C -0.560837 27 C -0.730412 28 C 2.170210 29 C -0.524008 30 C -0.262656 31 C -1.783124 32 H 0.203024 33 H 0.211374 34 H 0.209955 35 H 0.226529 36 H 0.305821 37 H 0.400163 38 H 0.112309 39 H 0.244446 40 H 0.241469 41 H 0.187418 42 H 0.247288 43 H 0.278059 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.445137 2 F -0.180153 3 F -0.119764 4 O 0.083602 6 N -0.224125 7 N -0.151715 8 N 0.141112 9 N 0.276839 10 N -0.240980 11 C 0.092474 12 C 0.227815 13 C -0.129280 14 C 0.786718 15 C 1.358004 16 C 0.133123 17 C -0.612120 18 C 0.226483 19 C -0.420964 20 C -0.989187 21 C -0.118434 22 C 0.193351 23 C 1.143065 24 C -0.977774 25 C 0.852232 26 C -0.448529 27 C -0.485966 28 C 2.170210 29 C -0.282539 30 C -0.075238 31 C -1.783124 Electronic spatial extent (au): = 102144.3154 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6762 Y= -12.3330 Z= 9.5644 Tot= 15.6217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.2633 YY= -372.9665 ZZ= -156.0249 XY= -11.6919 XZ= 46.0612 YZ= -29.9982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 50.8216 YY= -133.8816 ZZ= 83.0600 XY= -11.6919 XZ= 46.0612 YZ= -29.9982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1188.2769 YYY= -6485.8038 ZZZ= -5072.8096 XYY= -625.6059 XXY= -1450.2472 XXZ= -1165.9954 XZZ= 140.5618 YZZ= -2259.6028 YYZ= -2171.7712 XYZ= 217.0540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8116.4461 YYYY= -91967.4703 ZZZZ= -113183.7237 XXXY= -8598.0872 XXXZ= -5523.5040 YYYX= -11745.7893 YYYZ= -40895.5132 ZZZX= -246.7336 ZZZY= -52689.7594 XXYY= -13002.1519 XXZZ= -12627.5502 YYZZ= -36783.7504 XXYZ= -9226.2689 YYXZ= -1150.6717 ZZXY= 295.3927 N-N= 2.787754872508D+03 E-N=-9.687485574041D+03 KE= 1.749266437588D+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 -0.002129862 0.001746655 0.006926773 2 9 -0.002987396 -0.004206006 -0.004694097 3 9 0.004295917 0.004256913 0.004178631 4 8 0.000785119 0.001666982 -0.000178028 5 1 0.000222167 -0.000363571 0.000315111 6 7 0.000392436 0.002044925 -0.002447855 7 7 0.000002223 -0.002365902 -0.000434991 8 7 -0.000418260 -0.002640237 -0.002142561 9 7 -0.000863690 -0.000528776 0.004582600 10 7 -0.000350433 0.000559112 0.001319002 11 6 0.001300044 0.002290826 -0.004304785 12 6 -0.001894724 0.000280585 0.006853239 13 6 0.001543276 0.000869130 0.004956965 14 6 -0.003958365 -0.005785638 -0.003440914 15 6 0.004191633 0.000318650 0.004198905 16 6 0.000282206 -0.001896154 -0.002244724 17 6 0.002168108 0.005185095 0.005458659 18 6 -0.002141316 -0.009377499 -0.000404378 19 6 0.004668062 0.020434464 0.004280431 20 6 -0.009918893 -0.012767878 -0.010658959 21 6 -0.000301296 -0.000720824 0.003947144 22 6 0.000810169 -0.003479702 -0.003193231 23 6 0.002718009 -0.005854423 -0.010095445 24 6 0.000070753 0.009943582 -0.001422969 25 6 -0.000406956 0.000302573 0.001098442 26 6 0.000654204 -0.002519625 -0.000684995 27 6 -0.000272210 -0.000899703 0.002102966 28 6 0.000471919 -0.001047023 -0.001473445 29 6 -0.000335375 0.002809387 -0.000070910 30 6 0.000012299 0.000729329 -0.000397859 31 6 0.000547857 -0.000734074 -0.002081630 32 1 0.000058724 -0.000058550 0.000098356 33 1 0.000202993 0.000712776 0.000257934 34 1 -0.000374584 0.000456981 0.001472100 35 1 0.000611926 -0.000253556 -0.000628535 36 1 0.000330346 0.000111461 0.000143854 37 1 0.000413598 0.000074218 -0.000330309 38 1 -0.000439665 0.000977766 0.000353668 39 1 0.000187543 0.000094804 -0.001059518 40 1 0.000197345 -0.000669886 -0.000558178 41 1 -0.000372193 0.000130986 0.001027705 42 1 0.000223309 -0.000293613 0.000185562 43 1 -0.000196966 0.000465440 -0.000809733 ------------------------------------------------------------------- Cartesian Forces: Max 0.020434464 RMS 0.003666895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012314943 RMS 0.001903978 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=-2.94144255D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04598882 RMS(Int)= 0.00100008 Iteration 2 RMS(Cart)= 0.00151996 RMS(Int)= 0.00003309 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00003307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00210 0.00000 -0.00776 -0.00777 3.37986 R2 3.22244 -0.00838 0.00000 -0.02366 -0.02367 3.19877 R3 2.56141 0.00689 0.00000 0.01271 0.01271 2.57412 R4 2.59435 0.00731 0.00000 0.01442 0.01442 2.60877 R5 1.82556 -0.00019 0.00000 -0.00035 -0.00035 1.82521 R6 2.69239 -0.00145 0.00000 -0.00345 -0.00345 2.68894 R7 2.57700 0.00022 0.00000 0.00085 0.00086 2.57786 R8 2.48990 0.00513 0.00000 0.00834 0.00833 2.49824 R9 2.57499 0.00165 0.00000 0.00271 0.00271 2.57770 R10 2.49371 0.00030 0.00000 0.00055 0.00055 2.49426 R11 2.55979 -0.00361 0.00000 -0.00694 -0.00695 2.55284 R12 2.73367 0.00182 0.00000 0.00467 0.00467 2.73833 R13 2.53329 0.00177 0.00000 0.00314 0.00315 2.53644 R14 2.54204 -0.00558 0.00000 -0.00986 -0.00985 2.53219 R15 2.18375 0.00147 0.00000 0.00113 0.00113 2.18487 R16 2.04061 -0.00010 0.00000 -0.00027 -0.00027 2.04034 R17 2.03882 -0.00049 0.00000 -0.00136 -0.00136 2.03746 R18 2.94403 0.00092 0.00000 0.00338 0.00338 2.94741 R19 2.05332 -0.00020 0.00000 -0.00055 -0.00055 2.05277 R20 2.06356 -0.00089 0.00000 -0.00255 -0.00255 2.06101 R21 2.97774 0.00001 0.00000 0.00004 0.00004 2.97778 R22 2.80067 0.00026 0.00000 0.00074 0.00074 2.80141 R23 2.64700 -0.00136 0.00000 -0.00341 -0.00347 2.64353 R24 2.63931 0.00180 0.00000 0.00403 0.00403 2.64334 R25 2.62107 -0.00101 0.00000 -0.00264 -0.00270 2.61837 R26 2.04515 -0.00055 0.00000 -0.00152 -0.00152 2.04363 R27 2.63921 0.00060 0.00000 0.00114 0.00114 2.64036 R28 2.59432 0.00819 0.00000 0.01655 0.01661 2.61093 R29 2.05420 -0.00014 0.00000 -0.00038 -0.00038 2.05381 R30 2.57028 0.00284 0.00000 0.00584 0.00590 2.57618 R31 2.61740 -0.00432 0.00000 -0.00890 -0.00890 2.60850 R32 2.04651 0.00013 0.00000 0.00036 0.00036 2.04687 R33 2.64155 0.00649 0.00000 0.01399 0.01400 2.65555 R34 2.04038 -0.00031 0.00000 -0.00085 -0.00085 2.03952 R35 2.78828 -0.00045 0.00000 -0.00126 -0.00126 2.78702 R36 2.65118 0.00031 0.00000 0.00068 0.00068 2.65186 R37 2.65174 0.00093 0.00000 0.00203 0.00203 2.65377 R38 2.62092 -0.00053 0.00000 -0.00107 -0.00107 2.61985 R39 2.04862 -0.00108 0.00000 -0.00300 -0.00300 2.04562 R40 2.65020 0.00047 0.00000 0.00105 0.00105 2.65125 R41 2.04793 -0.00089 0.00000 -0.00249 -0.00249 2.04544 R42 2.65071 0.00068 0.00000 0.00149 0.00149 2.65220 R43 2.70252 -0.00080 0.00000 -0.00194 -0.00194 2.70058 R44 2.62073 -0.00119 0.00000 -0.00249 -0.00249 2.61824 R45 2.04811 -0.00076 0.00000 -0.00213 -0.00213 2.04598 R46 2.04580 -0.00074 0.00000 -0.00206 -0.00206 2.04375 A1 1.54841 -0.00085 0.00000 -0.00378 -0.00384 1.54457 A2 1.91707 0.00071 0.00000 0.00436 0.00436 1.92143 A3 1.79240 0.00167 0.00000 0.00895 0.00895 1.80134 A4 1.78857 0.00265 0.00000 0.00986 0.00987 1.79844 A5 1.90663 -0.00009 0.00000 -0.00136 -0.00137 1.90526 A6 2.11008 0.00145 0.00000 0.00627 0.00626 2.11634 A7 2.26629 -0.00135 0.00000 -0.00481 -0.00481 2.26148 A8 1.97121 -0.00233 0.00000 -0.00909 -0.00908 1.96212 A9 2.00931 -0.00322 0.00000 -0.01313 -0.01313 1.99619 A10 2.15094 0.00159 0.00000 0.00643 0.00643 2.15737 A11 2.12291 0.00163 0.00000 0.00671 0.00671 2.12962 A12 1.92786 -0.00101 0.00000 -0.00430 -0.00432 1.92354 A13 2.21064 0.00106 0.00000 0.00556 0.00556 2.21620 A14 2.14468 -0.00005 0.00000 -0.00124 -0.00124 2.14344 A15 1.97745 -0.00163 0.00000 -0.00763 -0.00762 1.96983 A16 1.87540 0.00053 0.00000 0.00217 0.00218 1.87758 A17 1.90493 0.00022 0.00000 -0.00103 -0.00103 1.90390 A18 1.92341 0.00052 0.00000 0.00321 0.00321 1.92662 A19 1.87685 0.00070 0.00000 0.00373 0.00372 1.88057 A20 1.90503 -0.00033 0.00000 -0.00038 -0.00039 1.90463 A21 1.82617 0.00005 0.00000 0.00145 0.00145 1.82762 A22 1.94565 0.00027 0.00000 0.00920 0.00919 1.95484 A23 1.94158 0.00064 0.00000 0.00522 0.00521 1.94678 A24 1.93866 0.00057 0.00000 0.00144 0.00138 1.94004 A25 1.94179 -0.00158 0.00000 -0.01543 -0.01544 1.92635 A26 1.87138 0.00003 0.00000 -0.00186 -0.00192 1.86947 A27 2.09670 -0.00182 0.00000 -0.00654 -0.00654 2.09016 A28 2.12502 0.00308 0.00000 0.01282 0.01282 2.13784 A29 2.06004 -0.00125 0.00000 -0.00588 -0.00591 2.05413 A30 2.08645 -0.00124 0.00000 -0.00802 -0.00817 2.07828 A31 2.13706 -0.00026 0.00000 -0.00087 -0.00090 2.13616 A32 2.05723 0.00154 0.00000 0.01030 0.01028 2.06751 A33 2.06522 -0.00191 0.00000 -0.00628 -0.00636 2.05886 A34 2.08791 0.00011 0.00000 0.00170 0.00163 2.08954 A35 2.12863 0.00184 0.00000 0.00578 0.00567 2.13430 A36 2.03718 0.00457 0.00000 0.02097 0.02094 2.05812 A37 2.08838 -0.00252 0.00000 -0.01122 -0.01138 2.07699 A38 2.15529 -0.00199 0.00000 -0.00795 -0.00811 2.14718 A39 2.14444 -0.01231 0.00000 -0.04671 -0.04649 2.09795 A40 2.07028 -0.00327 0.00000 -0.01320 -0.01326 2.05702 A41 2.10592 -0.00513 0.00000 -0.02055 -0.02062 2.08531 A42 2.10567 0.00842 0.00000 0.03424 0.03432 2.13998 A43 2.24000 -0.00024 0.00000 -0.00108 -0.00109 2.23891 A44 2.04314 0.00016 0.00000 0.00076 0.00075 2.04389 A45 2.00005 0.00009 0.00000 0.00033 0.00032 2.00037 A46 1.95694 0.00234 0.00000 0.00922 0.00920 1.96614 A47 2.19389 -0.00039 0.00000 -0.00160 -0.00160 2.19229 A48 2.13142 -0.00195 0.00000 -0.00779 -0.00779 2.12363 A49 1.95083 0.00151 0.00000 0.00639 0.00636 1.95720 A50 2.09741 -0.00106 0.00000 -0.00509 -0.00507 2.09234 A51 2.23482 -0.00045 0.00000 -0.00133 -0.00132 2.23351 A52 1.99727 -0.00067 0.00000 -0.00271 -0.00273 1.99454 A53 2.09582 0.00165 0.00000 0.00662 0.00661 2.10243 A54 2.18998 -0.00098 0.00000 -0.00377 -0.00379 2.18619 A55 2.12461 -0.00190 0.00000 -0.00761 -0.00761 2.11699 A56 2.08679 0.00052 0.00000 0.00194 0.00194 2.08873 A57 2.07179 0.00138 0.00000 0.00568 0.00567 2.07746 A58 2.11030 -0.00083 0.00000 -0.00341 -0.00341 2.10689 A59 2.10506 0.00071 0.00000 0.00350 0.00350 2.10856 A60 2.06777 0.00013 0.00000 -0.00007 -0.00007 2.06770 A61 2.09387 -0.00084 0.00000 -0.00337 -0.00337 2.09049 A62 2.09918 -0.00020 0.00000 -0.00214 -0.00214 2.09704 A63 2.09013 0.00104 0.00000 0.00551 0.00551 2.09565 A64 2.08640 0.00186 0.00000 0.00767 0.00767 2.09407 A65 2.09661 -0.00071 0.00000 -0.00298 -0.00298 2.09363 A66 2.10017 -0.00115 0.00000 -0.00469 -0.00469 2.09549 A67 2.09609 -0.00122 0.00000 -0.00522 -0.00522 2.09087 A68 2.08920 0.00109 0.00000 0.00553 0.00553 2.09473 A69 2.09790 0.00014 0.00000 -0.00031 -0.00031 2.09758 A70 2.10791 -0.00034 0.00000 -0.00133 -0.00133 2.10658 A71 2.07803 0.00099 0.00000 0.00571 0.00571 2.08374 A72 2.09724 -0.00065 0.00000 -0.00438 -0.00438 2.09286 A73 3.13997 0.00014 0.00000 0.00689 0.00689 3.14686 A74 3.14122 0.00002 0.00000 0.00090 0.00090 3.14212 D1 -0.00665 -0.00017 0.00000 -0.01086 -0.01087 -0.01752 D2 3.08902 -0.00031 0.00000 -0.01543 -0.01547 3.07355 D3 -0.00192 0.00022 0.00000 0.01308 0.01304 0.01112 D4 3.12453 0.00025 0.00000 0.01140 0.01136 3.13589 D5 -2.82711 -0.00097 0.00000 -0.01804 -0.01805 -2.84516 D6 -0.73024 -0.00011 0.00000 -0.01055 -0.01057 -0.74081 D7 1.35762 0.00055 0.00000 -0.00322 -0.00319 1.35443 D8 0.00358 -0.00012 0.00000 -0.00401 -0.00399 -0.00041 D9 3.13782 -0.00008 0.00000 -0.00277 -0.00277 3.13505 D10 -0.00431 0.00006 0.00000 0.00244 0.00245 -0.00186 D11 3.13431 0.00023 0.00000 0.00860 0.00862 -3.14025 D12 -0.00145 -0.00007 0.00000 -0.00198 -0.00199 -0.00344 D13 -3.12404 -0.00013 0.00000 -0.00645 -0.00647 -3.13052 D14 -0.00134 0.00011 0.00000 0.00376 0.00374 0.00240 D15 -3.13572 0.00007 0.00000 0.00255 0.00255 -3.13317 D16 0.00384 -0.00001 0.00000 -0.00038 -0.00038 0.00346 D17 -3.13492 -0.00017 0.00000 -0.00628 -0.00626 -3.14117 D18 3.12419 0.00011 0.00000 0.00478 0.00476 3.12895 D19 -0.01456 -0.00006 0.00000 -0.00112 -0.00112 -0.01568 D20 1.77699 -0.00001 0.00000 -0.00156 -0.00156 1.77543 D21 -0.35188 -0.00000 0.00000 -0.00227 -0.00227 -0.35416 D22 -2.41554 -0.00003 0.00000 -0.00248 -0.00247 -2.41801 D23 -1.34123 -0.00012 0.00000 -0.00714 -0.00714 -1.34838 D24 2.81308 -0.00011 0.00000 -0.00785 -0.00785 2.80522 D25 0.74942 -0.00013 0.00000 -0.00806 -0.00805 0.74137 D26 0.01379 0.00008 0.00000 0.00551 0.00547 0.01926 D27 -3.08378 0.00017 0.00000 0.00972 0.00970 -3.07408 D28 -0.01566 0.00013 0.00000 0.00484 0.00481 -0.01085 D29 3.14153 -0.00002 0.00000 -0.00412 -0.00418 3.13735 D30 1.13690 0.00022 0.00000 0.01345 0.01344 1.15035 D31 -0.96463 -0.00044 0.00000 0.00082 0.00083 -0.96380 D32 -3.04798 0.00018 0.00000 0.01241 0.01241 -3.03557 D33 -3.04444 0.00016 0.00000 0.01336 0.01335 -3.03109 D34 1.13722 -0.00050 0.00000 0.00073 0.00073 1.13795 D35 -0.94613 0.00013 0.00000 0.01232 0.01231 -0.93382 D36 -0.96972 0.00047 0.00000 0.01693 0.01693 -0.95280 D37 -3.07125 -0.00019 0.00000 0.00429 0.00431 -3.06695 D38 1.12858 0.00044 0.00000 0.01589 0.01589 1.14448 D39 -0.07917 0.00059 0.00000 0.08116 0.08117 0.00199 D40 3.12088 0.00047 0.00000 0.07315 0.07313 -3.08917 D41 1.95008 0.00118 0.00000 0.08961 0.08964 2.03973 D42 -1.13305 0.00106 0.00000 0.08160 0.08160 -1.05144 D43 -2.20813 -0.00039 0.00000 0.07030 0.07031 -2.13782 D44 0.99193 -0.00051 0.00000 0.06229 0.06227 1.05420 D45 0.13922 -0.00050 0.00000 -0.01312 -0.01313 0.12610 D46 -2.99998 -0.00064 0.00000 -0.02122 -0.02122 -3.02121 D47 -1.88944 0.00003 0.00000 -0.00854 -0.00851 -1.89795 D48 1.25453 -0.00012 0.00000 -0.01664 -0.01661 1.23793 D49 2.27072 0.00025 0.00000 0.00021 0.00019 2.27091 D50 -0.86848 0.00011 0.00000 -0.00789 -0.00791 -0.87639 D51 -3.11096 -0.00023 0.00000 -0.01111 -0.01108 -3.12204 D52 -0.04621 0.00035 0.00000 0.01146 0.01145 -0.03476 D53 -0.02569 0.00003 0.00000 -0.00277 -0.00280 -0.02848 D54 3.03907 0.00062 0.00000 0.01980 0.01974 3.05880 D55 0.06885 -0.00009 0.00000 -0.00280 -0.00281 0.06604 D56 -3.12760 0.00019 0.00000 0.00668 0.00667 -3.12093 D57 -3.01546 -0.00019 0.00000 -0.01061 -0.01066 -3.02612 D58 0.07127 0.00009 0.00000 -0.00113 -0.00117 0.07010 D59 -3.13631 -0.00041 0.00000 -0.01736 -0.01728 3.12959 D60 -0.05230 0.00026 0.00000 0.00685 0.00686 -0.04544 D61 0.07863 -0.00090 0.00000 -0.03846 -0.03847 0.04016 D62 -3.12055 -0.00022 0.00000 -0.01426 -0.01433 -3.13488 D63 -3.11707 0.00063 0.00000 0.02071 0.02075 -3.09632 D64 0.09539 -0.00015 0.00000 -0.00619 -0.00615 0.08923 D65 0.08283 0.00001 0.00000 -0.00355 -0.00355 0.07929 D66 -2.98789 -0.00077 0.00000 -0.03045 -0.03045 -3.01835 D67 -0.03648 -0.00006 0.00000 -0.00136 -0.00136 -0.03785 D68 3.03126 0.00074 0.00000 0.02659 0.02663 3.05789 D69 3.04528 0.00044 0.00000 0.01379 0.01374 3.05902 D70 -0.04033 0.00008 0.00000 0.00384 0.00383 -0.03649 D71 0.05450 -0.00013 0.00000 -0.00469 -0.00469 0.04981 D72 -3.13732 -0.00017 0.00000 -0.00925 -0.00925 3.13662 D73 -3.08943 0.00001 0.00000 0.00325 0.00324 -3.08619 D74 0.00194 -0.00002 0.00000 -0.00132 -0.00132 0.00062 D75 0.01030 -0.00022 0.00000 -0.01320 -0.01322 -0.00292 D76 3.13531 -0.00003 0.00000 -0.00357 -0.00362 3.13170 D77 -3.11467 -0.00024 0.00000 -0.01133 -0.01133 -3.12601 D78 0.01034 -0.00005 0.00000 -0.00170 -0.00173 0.00861 D79 -3.00738 0.00005 0.00000 0.00245 0.00246 -3.00492 D80 0.13347 0.00004 0.00000 0.00196 0.00197 0.13544 D81 0.15165 -0.00012 0.00000 -0.00759 -0.00760 0.14405 D82 -2.99069 -0.00013 0.00000 -0.00808 -0.00809 -2.99878 D83 -3.13750 -0.00007 0.00000 -0.00297 -0.00296 -3.14046 D84 0.01625 -0.00012 0.00000 -0.00533 -0.00533 0.01092 D85 0.00484 -0.00006 0.00000 -0.00248 -0.00248 0.00236 D86 -3.12460 -0.00011 0.00000 -0.00484 -0.00484 -3.12944 D87 3.13639 0.00008 0.00000 0.00333 0.00333 3.13972 D88 -0.00378 0.00009 0.00000 0.00390 0.00391 0.00013 D89 -0.00592 0.00007 0.00000 0.00284 0.00284 -0.00308 D90 3.13709 0.00008 0.00000 0.00342 0.00342 3.14051 D91 -0.00059 0.00001 0.00000 0.00030 0.00030 -0.00029 D92 -3.13873 -0.00001 0.00000 -0.00035 -0.00035 -3.13908 D93 3.12910 0.00007 0.00000 0.00264 0.00264 3.13174 D94 -0.00904 0.00005 0.00000 0.00198 0.00198 -0.00705 D95 -0.00265 0.00004 0.00000 0.00154 0.00154 -0.00111 D96 3.14077 0.00001 0.00000 0.00028 0.00027 3.14105 D97 3.13550 0.00005 0.00000 0.00218 0.00218 3.13769 D98 -0.00426 0.00002 0.00000 0.00091 0.00091 -0.00334 D99 0.00157 -0.00003 0.00000 -0.00117 -0.00117 0.00040 D100 -3.14000 -0.00005 0.00000 -0.00194 -0.00194 3.14125 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 -0.00163 -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 0.012315 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.222296 0.001800 NO RMS Displacement 0.046394 0.001200 NO Predicted change in Energy=-1.550224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.091975 5.335473 7.710991 2 9 0 -0.396294 7.451129 1.411956 3 9 0 2.999445 10.184755 4.699742 4 8 0 2.638524 5.921785 5.023624 5 1 0 1.698230 5.733595 4.908237 6 7 0 5.283024 6.064208 1.683782 7 7 0 4.981440 8.120972 2.560073 8 7 0 4.760724 7.164201 3.506926 9 7 0 1.834295 7.725046 8.746906 10 7 0 0.006755 9.134399 16.003984 11 6 0 5.292060 7.414396 1.489364 12 6 0 4.945152 5.944484 2.956268 13 6 0 4.373029 7.518266 4.857524 14 6 0 2.847692 7.325935 5.120254 15 6 0 1.984762 8.124955 4.071452 16 6 0 1.141438 7.433471 3.195347 17 6 0 0.406688 8.148356 2.263188 18 6 0 0.436661 9.543840 2.200427 19 6 0 1.304598 10.210889 3.043443 20 6 0 2.066949 9.514510 3.933581 21 6 0 2.486688 7.838892 6.463455 22 6 0 2.132771 7.119246 7.586951 23 6 0 1.697907 5.502867 9.348666 24 6 0 1.598192 6.850489 9.734302 25 6 0 1.258298 7.325623 11.088495 26 6 0 1.167070 6.437423 12.171102 27 6 0 0.845372 6.896967 13.438908 28 6 0 0.608241 8.264315 13.645013 29 6 0 0.698446 9.161673 12.569659 30 6 0 1.021422 8.692518 11.306638 31 6 0 0.275697 8.742106 14.950162 32 1 0 5.536359 7.880830 0.546756 33 1 0 4.826322 5.028428 3.512319 34 1 0 1.076947 6.354012 3.184350 35 1 0 -0.246207 10.055854 1.527571 36 1 0 2.501415 8.913064 6.601892 37 1 0 1.540473 4.624912 9.956308 38 1 0 1.354876 5.379703 12.037862 39 1 0 0.779753 6.204124 14.267914 40 1 0 0.515261 10.216944 12.727951 41 1 0 1.091161 9.382340 10.476619 42 1 0 4.657274 8.554102 5.019540 43 1 0 4.914111 6.884907 5.561499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.095444 0.000000 3 F 5.779849 5.460155 0.000000 4 O 2.804358 4.959149 4.290462 0.000000 5 H 2.858140 4.422775 4.642139 0.965859 0.000000 6 N 6.858652 5.852529 5.593715 4.262418 4.832925 7 N 6.529929 5.539574 3.572910 4.049044 4.689660 8 N 5.304774 5.573694 3.694409 2.889239 3.659123 9 N 2.617169 7.671509 4.877220 4.214423 4.326635 10 N 9.357014 14.694323 11.740755 11.739481 11.727837 11 C 7.298706 5.689000 4.820529 4.664775 5.237309 12 C 5.578432 5.760723 4.980499 3.097580 3.794359 13 C 4.255593 5.884122 3.003629 2.363228 3.215926 14 C 3.353351 4.928549 2.893564 1.422928 1.975288 15 C 4.586823 3.632684 2.380568 2.487567 2.549689 16 C 5.069138 2.354870 3.644853 2.805184 2.476609 17 C 6.358542 1.362168 4.099525 4.190312 3.807287 18 C 7.128585 2.386407 3.636648 5.092928 4.841669 19 C 6.795266 3.629195 2.369919 4.908858 4.866063 20 C 5.633276 4.084569 1.380499 3.797705 3.921891 21 C 2.824756 5.829201 2.979375 2.402387 2.733614 22 C 1.788546 6.681084 4.299353 2.874082 3.047025 23 C 1.692716 8.436395 6.725070 4.445924 4.446419 24 C 2.575438 8.579055 6.199002 4.912766 4.954630 25 C 4.007897 9.817781 7.212655 6.376397 6.397162 26 C 4.686398 10.919292 8.556945 7.315566 7.316195 27 C 6.066409 12.103570 9.582411 8.659295 8.651771 28 C 6.781754 12.301140 9.456416 9.161760 9.160997 29 C 6.339431 11.341021 8.262983 8.438212 8.452732 30 C 5.034333 10.072522 7.056233 7.054661 7.081866 31 C 8.204243 13.616211 10.703791 10.586469 10.578988 32 H 8.346789 6.010789 5.384356 5.681342 6.193898 33 H 5.019938 6.128354 5.597782 2.805100 3.497257 34 H 4.749546 2.552545 4.546098 2.451178 1.934605 35 H 8.123039 2.611605 4.540214 6.134703 5.821654 36 H 3.767877 6.121226 2.341667 3.384890 3.690881 37 H 2.418781 9.205679 7.789220 5.217181 5.170792 38 H 4.389428 10.966644 8.924188 7.151304 7.146655 39 H 6.743124 12.969725 10.598224 9.433538 9.416398 40 H 7.175282 11.684709 8.403830 9.072668 9.091082 41 H 5.002745 9.386704 6.136589 6.641154 6.684965 42 H 4.917748 6.306327 2.347274 3.317297 4.089449 43 H 3.871113 6.763115 3.911210 2.528875 3.477666 6 7 8 9 10 6 N 0.000000 7 N 2.255907 0.000000 8 N 2.192404 1.364059 0.000000 9 N 8.033668 6.952566 6.027928 0.000000 10 N 15.567057 14.370570 13.515116 7.615206 0.000000 11 C 1.364143 1.319907 2.101303 8.045157 15.542428 12 C 1.322011 2.212553 1.350906 6.810236 14.311052 13 C 3.607632 2.451876 1.449063 4.649217 12.079728 14 C 4.396832 3.426294 2.507723 3.786669 11.392851 15 C 4.563571 3.356242 2.991271 4.694937 12.137414 16 C 4.616540 3.952448 3.642639 5.602221 12.970808 17 C 5.334608 4.584457 4.633905 6.652507 13.781934 18 C 5.988489 4.775867 5.105599 6.936697 13.816318 19 C 5.905211 4.256826 4.630544 6.244156 13.069769 20 C 5.225832 3.510374 3.600335 5.140467 12.250858 21 C 5.815003 4.641093 3.790450 2.377546 9.942339 22 C 6.773817 5.864117 4.853324 1.342228 8.912196 23 C 8.480484 7.982547 6.801970 2.306252 7.767965 24 C 8.888594 8.033060 6.991440 1.339980 6.859871 25 C 10.307192 9.339611 8.353037 2.444249 5.385171 26 C 11.272277 10.476432 9.408002 3.718640 4.828146 27 C 12.592427 11.702747 10.679216 4.866063 3.505566 28 C 13.029394 11.917269 11.010639 5.077940 2.585262 29 C 12.211264 10.937043 10.130406 4.238808 3.503394 30 C 10.847517 9.618253 8.783714 2.854644 4.825958 31 C 14.430568 13.268162 12.391646 6.476421 1.156185 32 H 2.158037 2.102154 3.142893 8.998444 16.464321 33 H 2.150573 3.239547 2.136787 6.604913 14.004604 34 H 4.475129 4.330928 3.785588 5.778870 13.161265 35 H 6.821293 5.669049 6.111372 7.866380 14.507915 36 H 6.327807 4.807727 4.212104 2.541165 9.729936 37 H 9.193093 8.875077 7.642810 3.340632 7.698191 38 H 11.095308 10.511660 9.357409 4.069505 5.625416 39 H 13.366353 12.585786 11.513850 5.822954 3.492560 40 H 12.725975 11.301575 10.600495 4.878333 3.487531 41 H 10.290563 8.910500 8.183059 2.508143 5.638189 42 H 4.209324 2.518265 2.056824 4.748663 11.942449 43 H 3.980745 3.246683 2.079135 4.509757 11.755333 11 12 13 14 15 11 C 0.000000 12 C 2.105420 0.000000 13 C 3.492837 2.533552 0.000000 14 C 4.377913 3.315204 1.559703 0.000000 15 C 4.255619 3.842134 2.586465 1.575775 0.000000 16 C 4.487583 4.091758 3.634997 2.574517 1.398895 17 C 5.000436 5.092648 4.781156 3.846778 2.400143 18 C 5.349303 5.818346 5.163149 4.388344 2.812576 19 C 5.112279 5.609229 4.467257 3.875209 2.422922 20 C 4.559169 4.688740 3.186952 2.609141 1.398795 21 C 5.726420 4.683287 2.498019 1.482443 2.460780 22 C 6.873775 5.543715 3.553554 2.576514 3.659520 23 C 8.851017 7.183479 5.602541 4.746056 5.899713 24 C 9.052163 7.613457 5.650541 4.803825 5.817350 25 C 10.412609 9.035128 6.968763 6.176250 7.099688 26 C 11.492151 9.971462 8.058214 7.302629 8.313886 27 C 12.760579 11.296068 9.298953 8.566989 9.516060 28 C 13.054513 11.766039 9.589066 8.863814 9.673019 29 C 12.121354 10.991001 8.699447 7.967611 8.657304 30 C 10.781967 9.626838 7.362283 6.593493 7.321070 31 C 14.426358 13.171332 10.961171 10.259034 11.029420 32 H 1.079700 3.147175 4.479677 5.334203 5.009683 33 H 3.162610 1.078180 2.866068 3.432050 4.239761 34 H 4.665252 3.896504 3.875456 2.797838 2.178834 35 H 6.136055 6.774566 6.234203 5.471018 3.895757 36 H 6.014288 5.298575 2.913970 2.198667 2.700217 37 H 9.671855 7.895168 6.510951 5.691377 6.861430 38 H 11.441687 9.781840 8.077125 7.339592 8.449665 39 H 13.605771 12.057002 10.158447 9.445343 10.445548 40 H 12.529084 11.548318 9.171089 8.466122 9.026119 41 H 10.113907 9.122926 6.769022 6.000404 6.588300 42 H 3.763512 3.339172 1.086278 2.189321 2.867988 43 H 4.123772 2.769944 1.090640 2.158539 3.512697 16 17 18 19 20 16 C 0.000000 17 C 1.385582 0.000000 18 C 2.437259 1.397216 0.000000 19 C 2.786350 2.380984 1.381645 0.000000 20 C 2.394219 2.722693 2.379605 1.363257 0.000000 21 C 3.557330 4.697277 5.028207 4.326683 3.063354 22 C 4.513055 5.690420 6.145737 5.557660 4.369065 23 C 6.473038 7.672669 8.307678 7.878832 6.749268 24 C 6.580762 7.676046 8.084711 7.493069 6.400399 25 C 7.894750 8.904390 9.197463 8.546915 7.525818 26 C 9.030889 10.083265 10.468891 9.877860 8.839400 27 C 10.261873 11.254116 11.553200 10.920561 9.934537 28 C 10.496196 11.384200 11.517168 10.801266 9.899632 29 C 9.542571 10.360274 10.379574 9.602972 8.750951 30 C 8.209303 9.080638 9.164593 8.406309 7.492047 31 C 11.859077 12.701535 12.775931 12.041009 11.187951 32 H 5.150776 5.415832 5.613123 5.437870 5.116278 33 H 4.411697 5.552247 6.432661 6.283335 5.283610 34 H 1.081440 2.125431 3.398981 3.866159 3.395615 35 H 3.403516 2.146148 1.086831 2.174143 3.381217 36 H 3.955159 4.878218 4.902446 3.972314 2.769546 37 H 7.331974 8.537226 9.250294 8.890809 7.775512 38 H 9.080396 10.203369 10.721860 10.209919 9.125954 39 H 11.146473 12.166867 12.525799 11.929726 10.927670 40 H 9.950396 10.667808 10.549313 9.716624 8.957795 41 H 7.537741 8.333767 8.303601 7.482256 6.616719 42 H 4.116381 5.082281 5.171126 4.229697 2.968412 43 H 4.486943 5.726432 6.197926 5.516462 4.203720 21 22 23 24 25 21 C 0.000000 22 C 1.380359 0.000000 23 C 3.795211 2.430109 0.000000 24 C 3.530553 2.229153 1.405256 0.000000 25 C 4.812835 3.614983 2.557870 1.474828 0.000000 26 C 6.023516 4.734121 3.020154 2.508881 1.403303 27 C 7.227592 5.996016 4.404590 3.780609 2.424602 28 C 7.435343 6.351023 5.222218 4.274642 2.799911 29 C 6.498715 5.572807 4.976000 3.767010 2.424534 30 C 5.131482 4.188836 3.803309 2.489573 1.404314 31 C 8.816376 7.765261 6.625112 5.703718 4.228996 32 H 6.656544 7.856765 9.892524 10.048968 11.390273 33 H 4.699127 5.313131 6.638902 7.242500 8.683682 34 H 3.865846 4.591649 6.253705 6.589390 7.965703 35 H 6.061896 7.141378 9.256283 9.001477 10.056289 36 H 1.083157 2.079428 4.451947 3.857722 4.918832 37 H 4.839940 3.490899 1.079269 2.237368 2.941991 38 H 6.196985 4.841667 2.713782 2.743866 2.167309 39 H 8.154488 6.877745 5.053095 4.652017 3.405212 40 H 6.984667 6.216265 5.919522 4.633324 3.405827 41 H 4.520533 3.815328 4.085429 2.686705 2.152304 42 H 2.703305 3.876019 6.067060 5.872756 7.063598 43 H 2.759708 3.448655 5.157192 5.329989 6.641301 26 27 28 29 30 26 C 0.000000 27 C 1.386363 0.000000 28 C 2.412931 1.402979 0.000000 29 C 2.792847 2.430241 1.403486 0.000000 30 C 2.419497 2.793129 2.412897 1.385512 0.000000 31 C 3.718775 2.452133 1.429085 2.453884 3.719386 32 H 12.501981 13.754306 13.999919 13.022909 11.696946 33 H 9.505257 10.857098 11.442668 10.777684 9.415637 34 H 8.987591 10.271533 10.643985 9.803584 8.452411 35 H 11.330275 12.371340 12.278928 11.118437 9.954683 36 H 6.239020 7.317917 7.321921 6.239130 4.936968 37 H 2.886163 4.215911 5.265060 5.302906 4.317201 38 H 1.082495 2.127115 3.385467 3.875178 3.408904 39 H 2.145009 1.082399 2.159122 3.411418 3.875521 40 H 3.875528 3.411257 2.159260 1.082686 2.144809 41 H 3.398466 3.874616 3.394394 2.140966 1.081504 42 H 8.234482 9.389487 9.532965 8.546682 7.264034 43 H 7.611005 8.866135 9.262099 8.489393 7.171269 31 32 33 34 35 31 C 0.000000 32 H 15.358205 0.000000 33 H 12.857832 4.175514 0.000000 34 H 12.032428 5.401337 3.990307 0.000000 35 H 13.496824 6.255462 7.412475 4.266062 0.000000 36 H 8.641565 6.851355 5.480972 4.500828 5.882527 37 H 6.594659 10.728830 7.244627 7.004574 10.184840 38 H 4.577322 12.481424 9.211905 8.911296 11.614476 39 H 2.675984 14.618715 11.551615 11.088561 13.349335 40 H 2.677827 13.380971 11.420763 10.311065 11.227390 41 H 4.592109 10.982554 9.022719 7.896085 9.073457 42 H 10.855912 4.607806 3.838055 4.585527 6.204291 43 H 10.635368 5.150409 2.766471 4.544944 7.277112 36 37 38 39 40 36 H 0.000000 37 H 5.528451 0.000000 38 H 6.583992 2.221941 0.000000 39 H 8.310858 4.654305 2.446134 0.000000 40 H 6.570655 6.324863 4.957830 4.306293 0.000000 41 H 4.150005 4.806842 4.304432 4.957010 2.469154 42 H 2.698226 7.037377 8.380900 10.300000 8.907352 43 H 3.319178 5.983591 7.541688 9.662196 9.044909 41 42 43 41 H 0.000000 42 H 6.571366 0.000000 43 H 6.708988 1.773668 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): 0.3084720 0.0577913 0.0547214 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 2788.6956447539 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.61D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-35447.chk" B after Tr= -0.040069 0.008888 -0.004758 Rot= 0.999999 -0.000034 -0.000324 0.001088 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 3.11D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2176 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2332 381. Error on total polarization charges = 0.02535 SCF Done: E(RB3LYP) = -1755.13336355 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 -0.000225965 0.001964381 0.004691065 2 9 -0.002309131 -0.001738768 -0.002082734 3 9 0.002970158 0.002228168 0.004199083 4 8 0.000405624 0.002086735 0.000186029 5 1 0.000279801 -0.000152104 0.000038520 6 7 0.000770007 -0.001413636 -0.001654939 7 7 0.000096719 0.001779502 0.001231958 8 7 0.000409891 -0.000023118 -0.003278082 9 7 -0.000958749 -0.002225066 0.004066156 10 7 -0.000024671 -0.000163006 0.000143299 11 6 -0.000984797 -0.001908115 0.002664656 12 6 -0.000099430 0.001259134 0.000467035 13 6 0.001017366 0.000729808 0.002012495 14 6 -0.001488172 -0.002251776 -0.003581187 15 6 0.003761978 0.000442148 0.003759227 16 6 -0.000849151 -0.000706475 -0.000902152 17 6 0.002117647 0.004439610 0.001844623 18 6 -0.001407991 -0.008012196 -0.000487443 19 6 0.002605867 0.011372358 0.001316973 20 6 -0.006886668 -0.008852170 -0.004855537 21 6 -0.000385209 0.000013441 0.001504457 22 6 0.000562867 -0.000708082 -0.004729934 23 6 0.000406616 -0.004321083 -0.005333269 24 6 0.000547432 0.006755677 0.000241521 25 6 -0.000215425 -0.000334420 0.000439323 26 6 0.000199195 -0.000397930 -0.000681680 27 6 -0.000184916 0.000526720 0.000751077 28 6 0.000179176 -0.000962341 -0.000433240 29 6 -0.000145222 0.000426485 0.000318246 30 6 0.000280727 -0.000556786 -0.000576906 31 6 -0.000019537 0.000511099 0.000048737 32 1 -0.000108914 -0.000096908 0.000234476 33 1 0.000058815 -0.000045267 -0.000263753 34 1 -0.000548131 0.000251963 -0.000154854 35 1 -0.000016705 -0.000042295 -0.000382667 36 1 0.000442288 0.000642701 -0.000459040 37 1 -0.000004020 0.000040823 0.000253404 38 1 -0.000122548 0.000164796 0.000081442 39 1 0.000000182 0.000073473 -0.000051522 40 1 0.000012569 -0.000127469 0.000010283 41 1 -0.000057626 0.000089655 -0.000006896 42 1 -0.000030304 -0.000523382 -0.000167796 43 1 -0.000051642 -0.000236287 -0.000420453 ------------------------------------------------------------------- Cartesian Forces: Max 0.011372358 RMS 0.002320241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006549137 RMS 0.001136036 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= -1.79D-03 DEPred=-1.55D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9786D-01 Trust test= 1.16D+00 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00345 0.01003 0.01076 0.01089 Eigenvalues --- 0.01301 0.01366 0.01468 0.01506 0.01608 Eigenvalues --- 0.01690 0.01695 0.01755 0.01774 0.01899 Eigenvalues --- 0.01964 0.02023 0.02055 0.02060 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02163 0.02172 Eigenvalues --- 0.02183 0.02189 0.02192 0.02218 0.02247 Eigenvalues --- 0.02284 0.02286 0.02380 0.02417 0.02460 Eigenvalues --- 0.02487 0.02527 0.04215 0.05384 0.05506 Eigenvalues --- 0.06791 0.07410 0.09469 0.12098 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 --- 0.16162 0.17178 0.18350 0.22001 0.22038 Eigenvalues --- 0.22072 0.22968 0.23489 0.23511 0.23704 Eigenvalues --- 0.23827 0.24069 0.24361 0.24971 0.24976 Eigenvalues --- 0.24987 0.24989 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.25540 0.26490 0.26973 0.29672 Eigenvalues --- 0.33353 0.34370 0.34591 0.35089 0.35164 Eigenvalues --- 0.35228 0.35507 0.35538 0.35554 0.35655 Eigenvalues --- 0.35718 0.35724 0.36016 0.36039 0.36129 Eigenvalues --- 0.38633 0.40991 0.41433 0.41462 0.42183 Eigenvalues --- 0.42455 0.42636 0.43921 0.45154 0.45202 Eigenvalues --- 0.46012 0.46400 0.46580 0.46881 0.47421 Eigenvalues --- 0.47964 0.48768 0.50053 0.50588 0.51999 Eigenvalues --- 0.52737 0.53364 0.54011 0.54197 0.55154 Eigenvalues --- 0.59103 0.62497 1.30738 RFO step: Lambda=-3.36656867D-03 EMin= 2.29999841D-03 Quartic linear search produced a step of 0.27767. Iteration 1 RMS(Cart)= 0.10041775 RMS(Int)= 0.00557144 Iteration 2 RMS(Cart)= 0.00996477 RMS(Int)= 0.00017255 Iteration 3 RMS(Cart)= 0.00009161 RMS(Int)= 0.00016448 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37986 -0.00107 -0.00216 -0.01290 -0.01508 3.36479 R2 3.19877 -0.00370 -0.00657 -0.03770 -0.04428 3.15449 R3 2.57412 0.00355 0.00353 0.02148 0.02500 2.59913 R4 2.60877 0.00542 0.00400 0.02876 0.03277 2.64153 R5 1.82521 -0.00025 -0.00010 -0.00096 -0.00106 1.82415 R6 2.68894 -0.00202 -0.00096 -0.00995 -0.01091 2.67804 R7 2.57786 -0.00023 0.00024 0.00029 0.00052 2.57838 R8 2.49824 -0.00050 0.00231 0.00720 0.00951 2.50775 R9 2.57770 -0.00169 0.00075 -0.00175 -0.00099 2.57670 R10 2.49426 0.00034 0.00015 0.00128 0.00143 2.49569 R11 2.55284 -0.00013 -0.00193 -0.00720 -0.00912 2.54372 R12 2.73833 0.00070 0.00130 0.00705 0.00834 2.74668 R13 2.53644 0.00279 0.00087 0.00989 0.01077 2.54721 R14 2.53219 -0.00260 -0.00273 -0.01591 -0.01862 2.51357 R15 2.18487 0.00008 0.00031 0.00120 0.00151 2.18639 R16 2.04034 -0.00027 -0.00008 -0.00129 -0.00136 2.03897 R17 2.03746 -0.00010 -0.00038 -0.00172 -0.00209 2.03537 R18 2.94741 0.00086 0.00094 0.00761 0.00855 2.95596 R19 2.05277 -0.00053 -0.00015 -0.00258 -0.00273 2.05004 R20 2.06101 -0.00016 -0.00071 -0.00313 -0.00384 2.05717 R21 2.97778 -0.00151 0.00001 -0.00790 -0.00789 2.96990 R22 2.80141 0.00068 0.00020 0.00338 0.00358 2.80499 R23 2.64353 0.00094 -0.00096 -0.00094 -0.00209 2.64144 R24 2.64334 -0.00122 0.00112 0.00054 0.00185 2.64519 R25 2.61837 -0.00026 -0.00075 -0.00382 -0.00493 2.61344 R26 2.04363 -0.00022 -0.00042 -0.00231 -0.00274 2.04089 R27 2.64036 -0.00221 0.00032 -0.00546 -0.00531 2.63504 R28 2.61093 0.00506 0.00461 0.03027 0.03505 2.64598 R29 2.05381 0.00023 -0.00011 0.00049 0.00039 2.05420 R30 2.57618 0.00265 0.00164 0.01299 0.01497 2.59115 R31 2.60850 -0.00108 -0.00247 -0.01183 -0.01430 2.59420 R32 2.04687 0.00058 0.00010 0.00257 0.00267 2.04954 R33 2.65555 0.00371 0.00389 0.02458 0.02848 2.68403 R34 2.03952 0.00011 -0.00024 -0.00043 -0.00066 2.03886 R35 2.78702 -0.00018 -0.00035 -0.00192 -0.00227 2.78475 R36 2.65186 -0.00001 0.00019 0.00066 0.00084 2.65270 R37 2.65377 -0.00040 0.00056 0.00080 0.00136 2.65513 R38 2.61985 0.00056 -0.00030 0.00054 0.00024 2.62009 R39 2.04562 -0.00019 -0.00083 -0.00369 -0.00452 2.04110 R40 2.65125 -0.00047 0.00029 -0.00037 -0.00008 2.65117 R41 2.04544 -0.00009 -0.00069 -0.00278 -0.00347 2.04197 R42 2.65220 0.00005 0.00042 0.00161 0.00203 2.65423 R43 2.70058 0.00030 -0.00054 -0.00091 -0.00145 2.69913 R44 2.61824 0.00030 -0.00069 -0.00163 -0.00233 2.61591 R45 2.04598 -0.00012 -0.00059 -0.00256 -0.00315 2.04283 R46 2.04375 0.00006 -0.00057 -0.00180 -0.00237 2.04138 A1 1.54457 0.00133 -0.00107 0.00294 0.00178 1.54635 A2 1.92143 0.00037 0.00121 0.00732 0.00853 1.92996 A3 1.80134 -0.00208 0.00248 -0.00267 -0.00019 1.80116 A4 1.79844 -0.00202 0.00274 -0.00194 0.00080 1.79925 A5 1.90526 0.00112 -0.00038 0.00420 0.00381 1.90906 A6 2.11634 -0.00005 0.00174 0.00613 0.00784 2.12418 A7 2.26148 -0.00107 -0.00134 -0.01017 -0.01154 2.24994 A8 1.96212 0.00084 -0.00252 -0.00344 -0.00595 1.95617 A9 1.99619 0.00235 -0.00365 0.00117 -0.00248 1.99370 A10 2.15737 -0.00115 0.00179 -0.00054 0.00124 2.15861 A11 2.12962 -0.00120 0.00186 -0.00067 0.00119 2.13081 A12 1.92354 0.00063 -0.00120 -0.00074 -0.00194 1.92160 A13 2.21620 -0.00057 0.00154 0.00151 0.00304 2.21924 A14 2.14344 -0.00006 -0.00035 -0.00079 -0.00115 2.14229 A15 1.96983 -0.00018 -0.00212 -0.00912 -0.01127 1.95856 A16 1.87758 0.00017 0.00061 0.00647 0.00712 1.88470 A17 1.90390 -0.00036 -0.00029 -0.00946 -0.00979 1.89412 A18 1.92662 0.00023 0.00089 0.00861 0.00951 1.93614 A19 1.88057 0.00007 0.00103 0.00139 0.00231 1.88288 A20 1.90463 0.00007 -0.00011 0.00214 0.00201 1.90664 A21 1.82762 -0.00122 0.00040 -0.00340 -0.00312 1.82450 A22 1.95484 0.00047 0.00255 0.01807 0.02057 1.97542 A23 1.94678 0.00133 0.00145 0.01537 0.01684 1.96362 A24 1.94004 0.00191 0.00038 0.01545 0.01535 1.95539 A25 1.92635 -0.00044 -0.00429 -0.02348 -0.02772 1.89863 A26 1.86947 -0.00194 -0.00053 -0.02142 -0.02199 1.84748 A27 2.09016 0.00190 -0.00182 0.00452 0.00235 2.09251 A28 2.13784 -0.00090 0.00356 0.00838 0.01159 2.14943 A29 2.05413 -0.00097 -0.00164 -0.01090 -0.01288 2.04125 A30 2.07828 -0.00065 -0.00227 -0.01374 -0.01662 2.06166 A31 2.13616 0.00083 -0.00025 0.00602 0.00593 2.14209 A32 2.06751 -0.00018 0.00285 0.00849 0.01153 2.07904 A33 2.05886 -0.00044 -0.00176 -0.00818 -0.00977 2.04909 A34 2.08954 -0.00064 0.00045 -0.00147 -0.00085 2.08869 A35 2.13430 0.00108 0.00157 0.01005 0.01104 2.14533 A36 2.05812 0.00258 0.00581 0.03632 0.04209 2.10022 A37 2.07699 -0.00146 -0.00316 -0.02084 -0.02413 2.05286 A38 2.14718 -0.00113 -0.00225 -0.01495 -0.01733 2.12985 A39 2.09795 -0.00655 -0.01291 -0.07874 -0.09078 2.00717 A40 2.05702 -0.00310 -0.00368 -0.02967 -0.03407 2.02295 A41 2.08531 -0.00141 -0.00572 -0.02773 -0.03417 2.05114 A42 2.13998 0.00455 0.00953 0.05945 0.06908 2.20907 A43 2.23891 0.00111 -0.00030 0.00570 0.00539 2.24430 A44 2.04389 -0.00121 0.00021 -0.00809 -0.00789 2.03601 A45 2.00037 0.00010 0.00009 0.00236 0.00244 2.00281 A46 1.96614 -0.00133 0.00255 0.00226 0.00474 1.97088 A47 2.19229 0.00085 -0.00044 0.00260 0.00214 2.19443 A48 2.12363 0.00047 -0.00216 -0.00546 -0.00763 2.11599 A49 1.95720 0.00006 0.00177 0.00612 0.00779 1.96499 A50 2.09234 0.00020 -0.00141 -0.00279 -0.00427 2.08807 A51 2.23351 -0.00026 -0.00037 -0.00295 -0.00339 2.23011 A52 1.99454 -0.00089 -0.00076 -0.00746 -0.00820 1.98634 A53 2.10243 0.00116 0.00184 0.01265 0.01447 2.11690 A54 2.18619 -0.00027 -0.00105 -0.00521 -0.00628 2.17991 A55 2.11699 0.00019 -0.00211 -0.00645 -0.00856 2.10843 A56 2.08873 -0.00037 0.00054 -0.00012 0.00042 2.08914 A57 2.07746 0.00018 0.00158 0.00657 0.00814 2.08561 A58 2.10689 -0.00012 -0.00095 -0.00394 -0.00489 2.10200 A59 2.10856 0.00014 0.00097 0.00435 0.00532 2.11388 A60 2.06770 -0.00002 -0.00002 -0.00039 -0.00041 2.06729 A61 2.09049 -0.00011 -0.00094 -0.00384 -0.00478 2.08571 A62 2.09704 0.00008 -0.00059 -0.00157 -0.00216 2.09488 A63 2.09565 0.00003 0.00153 0.00542 0.00695 2.10259 A64 2.09407 0.00018 0.00213 0.00851 0.01064 2.10471 A65 2.09363 0.00004 -0.00083 -0.00269 -0.00352 2.09011 A66 2.09549 -0.00023 -0.00130 -0.00581 -0.00711 2.08837 A67 2.09087 -0.00007 -0.00145 -0.00553 -0.00697 2.08389 A68 2.09473 0.00000 0.00154 0.00534 0.00688 2.10161 A69 2.09758 0.00006 -0.00009 0.00018 0.00010 2.09768 A70 2.10658 -0.00007 -0.00037 -0.00176 -0.00213 2.10445 A71 2.08374 0.00012 0.00159 0.00643 0.00801 2.09176 A72 2.09286 -0.00004 -0.00122 -0.00467 -0.00588 2.08697 A73 3.14686 -0.00044 0.00191 -0.02406 -0.02214 3.12472 A74 3.14212 -0.00004 0.00025 -0.00177 -0.00152 3.14060 D1 -0.01752 0.00040 -0.00302 0.02107 0.01810 0.00058 D2 3.07355 0.00022 -0.00430 0.00742 0.00310 3.07666 D3 0.01112 -0.00040 0.00362 -0.02009 -0.01648 -0.00536 D4 3.13589 -0.00007 0.00315 0.00190 0.00504 3.14093 D5 -2.84516 -0.00080 -0.00501 -0.02458 -0.02956 -2.87472 D6 -0.74081 0.00101 -0.00293 0.00178 -0.00136 -0.74217 D7 1.35443 -0.00023 -0.00089 -0.00251 -0.00323 1.35120 D8 -0.00041 0.00017 -0.00111 0.00520 0.00411 0.00370 D9 3.13505 0.00003 -0.00077 -0.00142 -0.00219 3.13286 D10 -0.00186 -0.00007 0.00068 -0.00078 -0.00011 -0.00196 D11 -3.14025 -0.00004 0.00239 0.00560 0.00798 -3.13227 D12 -0.00344 0.00014 -0.00055 0.00632 0.00580 0.00236 D13 -3.13052 0.00005 -0.00180 -0.00433 -0.00624 -3.13676 D14 0.00240 -0.00019 0.00104 -0.00721 -0.00619 -0.00379 D15 -3.13317 -0.00005 0.00071 -0.00071 -0.00000 -3.13317 D16 0.00346 -0.00004 -0.00011 -0.00356 -0.00367 -0.00021 D17 -3.14117 -0.00007 -0.00174 -0.00961 -0.01133 3.13069 D18 3.12895 0.00008 0.00132 0.00845 0.00972 3.13867 D19 -0.01568 0.00005 -0.00031 0.00240 0.00206 -0.01362 D20 1.77543 0.00027 -0.00043 0.01088 0.01040 1.78583 D21 -0.35416 -0.00003 -0.00063 0.00135 0.00071 -0.35344 D22 -2.41801 -0.00001 -0.00069 0.00033 -0.00030 -2.41831 D23 -1.34838 0.00013 -0.00198 -0.00236 -0.00439 -1.35276 D24 2.80522 -0.00016 -0.00218 -0.01188 -0.01407 2.79116 D25 0.74137 -0.00014 -0.00224 -0.01290 -0.01509 0.72628 D26 0.01926 -0.00028 0.00152 -0.01614 -0.01458 0.00468 D27 -3.07408 -0.00012 0.00269 -0.00335 -0.00064 -3.07472 D28 -0.01085 -0.00005 0.00134 0.00063 0.00199 -0.00886 D29 3.13735 0.00010 -0.00116 0.00476 0.00361 3.14096 D30 1.15035 -0.00028 0.00373 -0.02204 -0.01836 1.13198 D31 -0.96380 -0.00114 0.00023 -0.05001 -0.04983 -1.01363 D32 -3.03557 0.00035 0.00345 -0.01799 -0.01443 -3.04999 D33 -3.03109 -0.00003 0.00371 -0.01386 -0.01024 -3.04133 D34 1.13795 -0.00088 0.00020 -0.04183 -0.04170 1.09624 D35 -0.93382 0.00061 0.00342 -0.00981 -0.00630 -0.94012 D36 -0.95280 0.00023 0.00470 -0.00550 -0.00085 -0.95365 D37 -3.06695 -0.00062 0.00120 -0.03347 -0.03232 -3.09926 D38 1.14448 0.00086 0.00441 -0.00145 0.00308 1.14756 D39 0.00199 -0.00030 0.02254 -0.14606 -0.12360 -0.12160 D40 -3.08917 -0.00082 0.02031 -0.19379 -0.17377 3.02024 D41 2.03973 -0.00029 0.02489 -0.12880 -0.10364 1.93609 D42 -1.05144 -0.00081 0.02266 -0.17653 -0.15381 -1.20525 D43 -2.13782 -0.00094 0.01952 -0.16198 -0.14234 -2.28016 D44 1.05420 -0.00145 0.01729 -0.20971 -0.19251 0.86169 D45 0.12610 -0.00038 -0.00364 -0.01523 -0.01893 0.10717 D46 -3.02121 -0.00038 -0.00589 -0.02121 -0.02715 -3.04835 D47 -1.89795 0.00059 -0.00236 -0.00578 -0.00783 -1.90579 D48 1.23793 0.00060 -0.00461 -0.01176 -0.01605 1.22188 D49 2.27091 -0.00027 0.00005 0.00243 0.00221 2.27312 D50 -0.87639 -0.00027 -0.00220 -0.00355 -0.00601 -0.88240 D51 -3.12204 0.00001 -0.00308 -0.01696 -0.02012 3.14102 D52 -0.03476 -0.00000 0.00318 0.00035 0.00342 -0.03134 D53 -0.02848 0.00050 -0.00078 0.02904 0.02767 -0.00081 D54 3.05880 0.00048 0.00548 0.04635 0.05121 3.11002 D55 0.06604 -0.00075 -0.00078 -0.03544 -0.03640 0.02964 D56 -3.12093 0.00017 0.00185 0.01659 0.01810 -3.10283 D57 -3.02612 -0.00133 -0.00296 -0.08265 -0.08559 -3.11171 D58 0.07010 -0.00041 -0.00032 -0.03061 -0.03109 0.03901 D59 3.12959 0.00003 -0.00480 -0.01638 -0.02138 3.10821 D60 -0.04544 -0.00005 0.00191 -0.00238 -0.00089 -0.04633 D61 0.04016 0.00001 -0.01068 -0.03296 -0.04391 -0.00375 D62 -3.13488 -0.00006 -0.00398 -0.01896 -0.02342 3.12489 D63 -3.09632 -0.00030 0.00576 -0.00498 0.00044 -3.09588 D64 0.08923 -0.00022 -0.00171 -0.01754 -0.01936 0.06987 D65 0.07929 -0.00023 -0.00099 -0.01911 -0.02034 0.05894 D66 -3.01835 -0.00015 -0.00846 -0.03167 -0.04015 -3.05849 D67 -0.03785 0.00026 -0.00038 0.01692 0.01659 -0.02126 D68 3.05789 0.00016 0.00739 0.02993 0.03720 3.09509 D69 3.05902 0.00093 0.00381 0.06075 0.06440 3.12342 D70 -0.03649 0.00004 0.00106 0.00791 0.00906 -0.02743 D71 0.04981 0.00034 -0.00130 0.01342 0.01209 0.06190 D72 3.13662 0.00010 -0.00257 -0.00114 -0.00371 3.13292 D73 -3.08619 0.00034 0.00090 0.01931 0.02020 -3.06599 D74 0.00062 0.00010 -0.00037 0.00474 0.00441 0.00503 D75 -0.00292 0.00036 -0.00367 0.01603 0.01235 0.00943 D76 3.13170 0.00021 -0.00100 0.01176 0.01076 -3.14073 D77 -3.12601 -0.00000 -0.00315 -0.00816 -0.01132 -3.13732 D78 0.00861 -0.00015 -0.00048 -0.01243 -0.01291 -0.00430 D79 -3.00492 -0.00013 0.00068 -0.00814 -0.00746 -3.01238 D80 0.13544 -0.00013 0.00055 -0.00857 -0.00802 0.12742 D81 0.14405 0.00004 -0.00211 -0.00354 -0.00566 0.13839 D82 -2.99878 0.00004 -0.00225 -0.00397 -0.00622 -3.00500 D83 -3.14046 -0.00003 -0.00082 -0.00392 -0.00474 3.13799 D84 0.01092 -0.00004 -0.00148 -0.00670 -0.00818 0.00274 D85 0.00236 -0.00003 -0.00069 -0.00349 -0.00417 -0.00181 D86 -3.12944 -0.00004 -0.00134 -0.00626 -0.00761 -3.13706 D87 3.13972 0.00001 0.00092 0.00345 0.00438 -3.13908 D88 0.00013 0.00003 0.00108 0.00484 0.00593 0.00606 D89 -0.00308 0.00001 0.00079 0.00302 0.00381 0.00073 D90 3.14051 0.00003 0.00095 0.00441 0.00536 -3.13731 D91 -0.00029 0.00002 0.00008 0.00128 0.00136 0.00107 D92 -3.13908 0.00001 -0.00010 0.00008 -0.00002 -3.13910 D93 3.13174 0.00003 0.00073 0.00402 0.00474 3.13648 D94 -0.00705 0.00002 0.00055 0.00282 0.00337 -0.00369 D95 -0.00111 0.00000 0.00043 0.00144 0.00186 0.00075 D96 3.14105 0.00000 0.00008 0.00051 0.00058 -3.14156 D97 3.13769 0.00002 0.00061 0.00262 0.00323 3.14091 D98 -0.00334 0.00002 0.00025 0.00169 0.00195 -0.00140 D99 0.00040 -0.00002 -0.00033 -0.00189 -0.00221 -0.00181 D100 3.14125 -0.00001 -0.00054 -0.00214 -0.00267 3.13857 D101 3.14143 -0.00002 0.00003 -0.00096 -0.00093 3.14050 D102 -0.00091 -0.00001 -0.00019 -0.00121 -0.00140 -0.00230 D103 0.00171 0.00001 -0.00029 -0.00037 -0.00066 0.00105 D104 3.14130 -0.00001 -0.00045 -0.00175 -0.00219 3.13911 D105 -3.13913 0.00000 -0.00008 -0.00012 -0.00020 -3.13933 D106 0.00045 -0.00001 -0.00024 -0.00150 -0.00173 -0.00128 Item Value Threshold Converged? Maximum Force 0.006549 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.676689 0.001800 NO RMS Displacement 0.105354 0.001200 NO Predicted change in Energy=-2.160167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.085770 5.338972 7.711538 2 9 0 -0.216351 7.523262 1.225409 3 9 0 2.641356 10.158620 5.053824 4 8 0 2.644176 5.893110 4.988476 5 1 0 1.708460 5.681565 4.881291 6 7 0 5.333692 5.994103 1.729251 7 7 0 5.001397 8.068135 2.549525 8 7 0 4.768086 7.132685 3.513746 9 7 0 1.836737 7.743170 8.718906 10 7 0 0.064630 9.115957 15.999148 11 6 0 5.333907 7.339081 1.499729 12 6 0 4.972241 5.904137 3.002947 13 6 0 4.361193 7.506415 4.858128 14 6 0 2.829317 7.294232 5.092938 15 6 0 1.957556 8.111313 4.071987 16 6 0 1.223292 7.440524 3.089788 17 6 0 0.468225 8.195518 2.210880 18 6 0 0.367408 9.583575 2.297464 19 6 0 1.100986 10.287162 3.260464 20 6 0 1.869560 9.508239 4.086722 21 6 0 2.475062 7.815552 6.436808 22 6 0 2.122324 7.112885 7.562149 23 6 0 1.687303 5.523755 9.321999 24 6 0 1.598497 6.887460 9.708974 25 6 0 1.265759 7.359174 11.064832 26 6 0 1.167850 6.457148 12.135940 27 6 0 0.858512 6.909878 13.409400 28 6 0 0.641818 8.279573 13.622039 29 6 0 0.734806 9.191614 12.557936 30 6 0 1.045517 8.728280 11.291044 31 6 0 0.322870 8.751840 14.931745 32 1 0 5.592682 7.784213 0.551527 33 1 0 4.857440 5.004919 3.584594 34 1 0 1.245544 6.366842 2.975358 35 1 0 -0.311855 10.083290 1.611508 36 1 0 2.505947 8.892107 6.564732 37 1 0 1.534610 4.650817 9.937406 38 1 0 1.336016 5.399907 11.992480 39 1 0 0.787090 6.210016 14.229589 40 1 0 0.564534 10.246066 12.724485 41 1 0 1.115495 9.426939 10.470119 42 1 0 4.637418 8.543613 5.015551 43 1 0 4.898122 6.880335 5.568622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.220856 0.000000 3 F 5.531829 5.456039 0.000000 4 O 2.834423 5.000068 4.266011 0.000000 5 H 2.875766 4.523519 4.576471 0.965300 0.000000 6 N 6.838563 5.778854 5.970314 4.226848 4.814077 7 N 6.526530 5.410644 4.026342 4.029355 4.687887 8 N 5.294684 5.498513 4.006383 2.867467 3.652018 9 N 2.618583 7.772775 4.462582 4.241555 4.358206 10 N 9.329261 14.861999 11.292776 11.759069 11.751765 11 C 7.289540 5.560084 5.275530 4.636468 5.227445 12 C 5.551752 5.718627 5.266854 3.059793 3.772264 13 C 4.244680 5.843871 3.167068 2.359638 3.219876 14 C 3.351562 4.928116 2.870815 1.417156 1.975299 15 C 4.576970 3.629694 2.371298 2.496362 2.573072 16 C 5.149851 2.356974 3.640932 2.831681 2.557110 17 C 6.405743 1.375400 4.081495 4.213179 3.871594 18 C 7.090954 2.394779 3.619260 5.103406 4.868293 19 C 6.728035 3.676407 2.367574 4.967409 4.920125 20 C 5.528908 4.059343 1.397838 3.805567 3.911614 21 C 2.812460 5.872633 2.725852 2.412892 2.749766 22 C 1.780568 6.766985 3.979647 2.895509 3.067077 23 C 1.669283 8.554338 6.372559 4.453252 4.443561 24 C 2.573908 8.698782 5.784329 4.936120 4.977228 25 C 3.999777 9.951775 6.772103 6.400897 6.422346 26 C 4.654915 11.049539 8.125791 7.320104 7.315991 27 C 6.036518 12.246682 9.140487 8.668009 8.657933 28 C 6.757674 12.449293 8.996848 9.178402 9.180852 29 C 6.336839 11.494097 7.802674 8.474818 8.497018 30 C 5.038095 10.215742 6.595111 7.093396 7.127896 31 C 8.178440 13.771849 10.243424 10.603274 10.599910 32 H 8.339268 5.853808 5.883775 5.653005 6.185075 33 H 4.982511 6.136054 5.799163 2.767365 3.472081 34 H 4.918729 2.556710 4.543775 2.496645 2.077614 35 H 8.091201 2.590740 4.536152 6.140003 5.843658 36 H 3.757191 6.147602 1.976167 3.390822 3.711811 37 H 2.394122 9.338935 7.443800 5.221718 5.163038 38 H 4.346528 11.083695 8.514353 7.142171 7.126503 39 H 6.703005 13.108783 10.159942 9.431191 9.408446 40 H 7.177978 11.842812 7.947319 9.116961 9.146525 41 H 5.026199 9.532180 5.674492 6.698748 6.753846 42 H 4.903975 6.242224 2.567873 3.316460 4.097333 43 H 3.857099 6.740526 4.013124 2.528133 3.476121 6 7 8 9 10 6 N 0.000000 7 N 2.254968 0.000000 8 N 2.191050 1.363533 0.000000 9 N 8.008946 6.941321 6.004930 0.000000 10 N 15.528649 14.365304 13.488555 7.617534 0.000000 11 C 1.364421 1.320665 2.102146 8.031812 15.529189 12 C 1.327043 2.211184 1.346078 6.773892 14.258390 13 C 3.608700 2.460698 1.453478 4.618933 12.048793 14 C 4.390515 3.433047 2.505748 3.786080 11.397701 15 C 4.622691 3.403633 3.027940 4.663045 12.118154 16 C 4.564929 3.867798 3.583304 5.670528 13.069092 17 C 5.361992 4.547588 4.616912 6.665722 13.824848 18 C 6.153954 4.882003 5.181908 6.839659 13.713005 19 C 6.220190 4.543426 4.843811 6.066945 12.834323 20 C 5.468732 3.774292 3.791175 4.957184 12.054773 21 C 5.800908 4.642966 3.777374 2.370795 9.946838 22 C 6.751834 5.859007 4.836322 1.347926 8.912315 23 C 8.436065 7.957606 6.768728 2.304746 7.753793 24 C 8.855832 8.014452 6.963281 1.330125 6.847279 25 C 10.274462 9.325667 8.326853 2.444757 5.373684 26 C 11.219083 10.449436 9.368045 3.711790 4.817752 27 C 12.541602 11.680837 10.642292 4.863336 3.493398 28 C 12.987512 11.901731 10.978116 5.075064 2.585214 29 C 12.191564 10.937746 10.114539 4.248575 3.506680 30 C 10.830145 9.617636 8.768683 2.865722 4.824798 31 C 14.388166 13.254261 12.359301 6.473684 1.156986 32 H 2.158379 2.102909 3.143117 8.989710 16.460920 33 H 2.155829 3.236570 2.130819 6.556206 13.928131 34 H 4.290066 4.145138 3.644815 5.935666 13.363057 35 H 6.971908 5.759460 6.174980 7.785096 14.425036 36 H 6.306857 4.798759 4.185852 2.531474 9.747735 37 H 9.143918 8.847455 7.607788 3.337465 7.670922 38 H 11.030337 10.474915 9.309701 4.056832 5.610601 39 H 13.303257 12.555352 11.468606 5.815492 3.478187 40 H 12.716887 11.311894 10.592483 4.891590 3.500067 41 H 10.294674 8.926499 8.185117 2.534169 5.636594 42 H 4.217175 2.537684 2.064754 4.711620 11.911229 43 H 3.964328 3.245994 2.074392 4.476702 11.711385 11 12 13 14 15 11 C 0.000000 12 C 2.109391 0.000000 13 C 3.500431 2.526336 0.000000 14 C 4.380198 3.300387 1.564226 0.000000 15 C 4.314231 3.886231 2.600267 1.571601 0.000000 16 C 4.408597 4.052486 3.602470 2.571639 1.397790 17 C 4.991401 5.115072 4.757939 3.833188 2.385145 18 C 5.508199 5.936368 5.178988 4.372272 2.800903 19 C 5.450595 5.853532 4.573186 3.911869 2.475197 20 C 4.837301 4.877576 3.287947 2.614465 1.399772 21 C 5.724925 4.656266 2.478969 1.484337 2.438784 22 C 6.864282 5.510846 3.532581 2.574826 3.633902 23 C 8.819355 7.132035 5.568372 4.724800 5.859277 24 C 9.030446 7.570989 5.616610 4.794598 5.779479 25 C 10.394297 8.991614 6.937331 6.173528 7.067120 26 C 11.456999 9.909126 8.016542 7.284577 8.269658 27 C 12.730029 11.235148 9.260070 8.555427 9.478325 28 C 13.032675 11.711549 9.551841 8.860113 9.641731 29 C 12.118892 10.957243 8.676267 7.982056 8.641383 30 C 10.779147 9.596223 7.339555 6.607189 7.302551 31 C 14.405743 13.115727 10.924143 10.257145 11.000765 32 H 1.078978 3.151047 4.487822 5.338603 5.070972 33 H 3.165753 1.077072 2.850550 3.410182 4.277448 34 H 4.453924 3.755413 3.814540 2.802237 2.180077 35 H 6.278360 6.879178 6.246455 5.455837 3.884955 36 H 6.005290 5.262784 2.876557 2.196350 2.669111 37 H 9.636172 7.840589 6.476347 5.668578 6.823273 38 H 11.394794 9.710204 8.030445 7.309041 8.394775 39 H 13.564573 11.985263 10.113315 9.424680 10.400087 40 H 12.537648 11.523390 9.154227 8.490175 9.020167 41 H 10.130254 9.112809 6.761465 6.033216 6.586048 42 H 3.781137 3.336093 1.084832 2.199130 2.873822 43 H 4.117796 2.746114 1.088610 2.162763 3.521669 16 17 18 19 20 16 C 0.000000 17 C 1.382975 0.000000 18 C 2.439874 1.394405 0.000000 19 C 2.854371 2.424250 1.400193 0.000000 20 C 2.384740 2.684355 2.337431 1.371179 0.000000 21 C 3.593065 4.693638 4.970139 4.252776 2.958838 22 C 4.573579 5.704754 6.074615 5.442762 4.228498 23 C 6.536801 7.693665 8.219997 7.731495 6.581599 24 C 6.652841 7.694800 7.982174 7.306763 6.208999 25 C 7.975572 8.929053 9.089650 8.337171 7.326463 26 C 9.099614 10.100407 10.354268 9.666828 8.636635 27 C 10.339683 11.278832 11.439623 10.698867 9.730674 28 C 10.581608 11.412789 11.402707 10.564256 9.692226 29 C 9.641097 10.398309 10.274527 9.368954 8.552741 30 C 8.303645 9.114081 9.059572 8.180673 7.293122 31 C 11.948317 12.733854 12.661708 11.797521 10.980843 32 H 5.064825 5.402100 5.795644 5.811921 5.415857 33 H 4.402731 5.597519 6.540733 6.489846 5.427656 34 H 1.079992 2.129015 3.402651 3.933330 3.390118 35 H 3.395025 2.128721 1.087036 2.180995 3.349021 36 H 3.978384 4.857322 4.822972 3.852049 2.631566 37 H 7.400626 8.567455 9.168598 8.748598 7.611651 38 H 9.134262 10.210200 10.603519 10.009426 8.925472 39 H 11.216042 12.185781 12.406959 11.706552 10.720436 40 H 10.056461 10.712139 10.449905 9.479302 8.766894 41 H 7.643739 8.375582 8.208316 7.260807 6.428295 42 H 4.072054 5.036816 5.167447 4.315860 3.074778 43 H 4.467976 5.712104 6.207685 5.599313 4.274821 21 22 23 24 25 21 C 0.000000 22 C 1.372791 0.000000 23 C 3.767920 2.410736 0.000000 24 C 3.512377 2.221277 1.420326 0.000000 25 C 4.805132 3.614298 2.565917 1.473628 0.000000 26 C 6.002847 4.718112 3.009870 2.502157 1.403749 27 C 7.214605 5.985715 4.394893 3.773756 2.421718 28 C 7.429916 6.346284 5.213244 4.262076 2.788502 29 C 6.510779 5.586072 4.983144 3.764528 2.422624 30 C 5.142011 4.204006 3.815495 2.489447 1.405036 31 C 8.813202 7.761131 6.614489 5.690384 4.216821 32 H 6.660110 7.851298 9.863205 10.030778 11.376840 33 H 4.659454 5.267383 6.575468 7.188373 8.625350 34 H 3.948685 4.729057 6.417616 6.762929 8.150136 35 H 6.016067 7.082278 9.178108 8.912448 9.963684 36 H 1.084569 2.075485 4.429276 3.837751 4.913130 37 H 4.811879 3.471172 1.078917 2.249186 2.945942 38 H 6.164272 4.814603 2.696332 2.737902 2.168916 39 H 8.133537 6.859503 5.036445 4.642549 3.400790 40 H 7.006597 6.236445 5.927709 4.630617 3.402985 41 H 4.551108 3.850304 4.108526 2.694733 2.156830 42 H 2.688090 3.854586 6.030606 5.831475 7.026007 43 H 2.738540 3.425389 5.122256 5.294346 6.605428 26 27 28 29 30 26 C 0.000000 27 C 1.386490 0.000000 28 C 2.409654 1.402938 0.000000 29 C 2.800520 2.438568 1.404558 0.000000 30 C 2.426284 2.798033 2.407872 1.384281 0.000000 31 C 3.714314 2.448933 1.428319 2.449095 3.711803 32 H 12.471522 13.729593 13.985518 13.028184 11.700649 33 H 9.425899 10.777157 11.368603 10.725922 9.369287 34 H 9.161357 10.455330 10.833967 10.003299 8.646793 35 H 11.229520 12.273164 12.182600 11.032446 9.867722 36 H 6.225583 7.313874 7.325009 6.256607 4.949517 37 H 2.868955 4.197048 5.247997 5.303367 4.324032 38 H 1.080102 2.125015 3.380806 3.880495 3.413864 39 H 2.142292 1.080563 2.161778 3.418638 3.878592 40 H 3.881529 3.418432 2.163023 1.081018 2.142375 41 H 3.405490 3.878275 3.387539 2.135248 1.080250 42 H 8.190920 9.349113 9.492427 8.516916 7.233095 43 H 7.564634 8.820269 9.215831 8.457289 7.141679 31 32 33 34 35 31 C 0.000000 32 H 15.345941 0.000000 33 H 12.781221 4.179060 0.000000 34 H 12.226804 5.175085 3.907915 0.000000 35 H 13.401655 6.424396 7.510295 4.254123 0.000000 36 H 8.648260 6.849379 5.433321 4.566091 5.821800 37 H 6.574963 10.694897 7.178078 7.176239 10.111467 38 H 4.571784 12.437825 9.124088 9.069269 11.507134 39 H 2.677572 14.582907 11.460189 11.264656 13.244844 40 H 2.676399 13.398652 11.377006 10.514639 11.148669 41 H 4.581498 11.005553 8.998159 8.096452 8.996839 42 H 10.816173 4.627821 3.823402 4.517248 6.201082 43 H 10.587897 5.144963 2.730422 4.508882 7.284335 36 37 38 39 40 36 H 0.000000 37 H 5.505176 0.000000 38 H 6.559317 2.196339 0.000000 39 H 8.300488 4.627389 2.441773 0.000000 40 H 6.598851 6.325794 4.961479 4.313301 0.000000 41 H 4.179886 4.823980 4.310824 4.958836 2.461035 42 H 2.657928 7.000423 8.334247 10.255203 8.883377 43 H 3.280544 5.947288 7.493078 9.610529 9.017456 41 42 43 41 H 0.000000 42 H 6.552596 0.000000 43 H 6.694635 1.772103 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): 0.3084178 0.0584618 0.0548478 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 2789.9358650855 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.16D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.22D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-35447.chk" B after Tr= 0.022522 0.004139 -0.000594 Rot= 0.999999 -0.000512 -0.000062 -0.001322 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 3.33D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 972 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 317. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2521 1757. Error on total polarization charges = 0.02602 SCF Done: E(RB3LYP) = -1755.13211202 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 -0.000077710 -0.000252775 -0.002640243 2 9 -0.000208751 0.001977804 0.002240059 3 9 0.005670146 0.005121161 -0.001912994 4 8 -0.000696112 0.001394248 0.000366521 5 1 -0.001214631 0.000266398 -0.001099202 6 7 -0.000405291 -0.001914477 0.001324343 7 7 -0.001221985 0.003171257 0.001221437 8 7 0.000500399 0.003340511 0.000241489 9 7 -0.001089924 -0.002773618 0.002139139 10 7 0.000436072 0.000092863 -0.002030323 11 6 -0.000920314 -0.003438774 0.005160264 12 6 0.002192874 0.000204528 -0.005612248 13 6 -0.000822968 -0.000853605 -0.003705696 14 6 -0.000234842 0.005040024 -0.001298118 15 6 0.000770958 -0.000322842 0.002591033 16 6 0.000146597 -0.000918218 -0.000150284 17 6 -0.000081597 0.002134265 -0.002241113 18 6 0.000236728 -0.002047437 -0.002140874 19 6 -0.001204250 -0.004435398 -0.001497821 20 6 -0.002262794 -0.001401265 0.000594007 21 6 -0.000299070 -0.002363121 0.004981632 22 6 0.002471650 0.002513297 -0.004473620 23 6 -0.000231711 -0.000951596 0.004110852 24 6 -0.000638015 0.000876948 0.000917851 25 6 0.000120519 -0.001146771 -0.000709494 26 6 -0.000449293 0.002699225 -0.000119108 27 6 0.000039742 0.001852405 -0.001435220 28 6 -0.000269337 0.001109617 0.000684753 29 6 0.000319237 -0.003090383 0.000225651 30 6 0.000328155 -0.001357472 -0.000289246 31 6 -0.000747793 -0.000530526 0.003724831 32 1 -0.000097919 0.000117027 -0.000172649 33 1 -0.000178926 -0.000922502 -0.000495116 34 1 0.000917762 -0.000940988 -0.000325725 35 1 -0.000437073 0.000524827 -0.000420753 36 1 -0.000333024 -0.003029599 0.000376315 37 1 -0.000394195 -0.000027453 0.000963773 38 1 0.000341696 -0.001097931 -0.000300966 39 1 -0.000206834 -0.000106190 0.001249376 40 1 -0.000219063 0.000696488 0.000711154 41 1 0.000345560 -0.000028061 -0.001300991 42 1 -0.000242016 0.001260516 -0.000404876 43 1 0.000347345 -0.000442407 0.000952203 ------------------------------------------------------------------- Cartesian Forces: Max 0.005670146 RMS 0.001879371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011288619 RMS 0.002184859 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= 1.25D-03 DEPred=-2.16D-03 R=-5.79D-01 Trust test=-5.79D-01 RLast= 4.53D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00640 0.01004 0.01075 0.01089 Eigenvalues --- 0.01363 0.01386 0.01478 0.01510 0.01608 Eigenvalues --- 0.01690 0.01715 0.01758 0.01772 0.01908 Eigenvalues --- 0.01973 0.02046 0.02055 0.02082 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 0.03055 0.04330 0.05431 0.06555 Eigenvalues --- 0.06877 0.07277 0.09365 0.10305 0.12807 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16056 Eigenvalues --- 0.16119 0.17030 0.19345 0.22002 0.22058 Eigenvalues --- 0.22143 0.22974 0.23497 0.23517 0.23710 Eigenvalues --- 0.23809 0.24068 0.24467 0.24961 0.24997 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25535 0.26463 0.26973 0.27898 0.31562 Eigenvalues --- 0.33295 0.34572 0.34719 0.35089 0.35171 Eigenvalues --- 0.35257 0.35513 0.35540 0.35568 0.35704 Eigenvalues --- 0.35723 0.36000 0.36035 0.36118 0.36173 Eigenvalues --- 0.38646 0.40973 0.41053 0.41403 0.42228 Eigenvalues --- 0.42356 0.43000 0.43986 0.45154 0.45236 Eigenvalues --- 0.45961 0.46366 0.46495 0.46703 0.47426 Eigenvalues --- 0.47961 0.48594 0.50143 0.50489 0.51930 Eigenvalues --- 0.52751 0.53504 0.54023 0.54225 0.55066 Eigenvalues --- 0.59038 0.62492 1.30776 RFO step: Lambda=-1.21061113D-03 EMin= 2.29628033D-03 Quartic linear search produced a step of -0.60567. Iteration 1 RMS(Cart)= 0.08764245 RMS(Int)= 0.00399952 Iteration 2 RMS(Cart)= 0.00645806 RMS(Int)= 0.00008520 Iteration 3 RMS(Cart)= 0.00003288 RMS(Int)= 0.00008333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36479 0.00168 0.00913 -0.00574 0.00341 3.36819 R2 3.15449 0.00460 0.02682 -0.01805 0.00877 3.16326 R3 2.59913 -0.00247 -0.01514 0.01178 -0.00337 2.59576 R4 2.64153 0.00419 -0.01985 0.02304 0.00319 2.64472 R5 1.82415 0.00124 0.00064 0.00016 0.00080 1.82495 R6 2.67804 -0.00134 0.00661 -0.00903 -0.00242 2.67561 R7 2.57838 -0.00071 -0.00032 -0.00092 -0.00123 2.57715 R8 2.50775 -0.00469 -0.00576 -0.00090 -0.00666 2.50109 R9 2.57670 -0.00244 0.00060 -0.00503 -0.00443 2.57227 R10 2.49569 0.00015 -0.00087 0.00099 0.00013 2.49583 R11 2.54372 0.00336 0.00553 -0.00038 0.00513 2.54885 R12 2.74668 -0.00172 -0.00505 0.00243 -0.00263 2.74405 R13 2.54721 0.00244 -0.00652 0.00955 0.00303 2.55024 R14 2.51357 0.00115 0.01128 -0.00898 0.00229 2.51586 R15 2.18639 -0.00194 -0.00092 -0.00008 -0.00100 2.18539 R16 2.03897 0.00018 0.00083 -0.00092 -0.00009 2.03888 R17 2.03537 0.00052 0.00127 -0.00032 0.00095 2.03632 R18 2.95596 -0.00053 -0.00518 0.00476 -0.00041 2.95555 R19 2.05004 0.00108 0.00165 -0.00101 0.00065 2.05068 R20 2.05717 0.00105 0.00232 -0.00038 0.00194 2.05912 R21 2.96990 -0.00002 0.00478 -0.00789 -0.00311 2.96678 R22 2.80499 0.00387 -0.00217 0.00734 0.00517 2.81016 R23 2.64144 0.00257 0.00126 0.00336 0.00474 2.64618 R24 2.64519 0.00219 -0.00112 0.00038 -0.00078 2.64440 R25 2.61344 0.00124 0.00298 -0.00150 0.00163 2.61507 R26 2.04089 0.00099 0.00166 -0.00029 0.00137 2.04226 R27 2.63504 -0.00468 0.00322 -0.01042 -0.00718 2.62787 R28 2.64598 -0.00116 -0.02123 0.01902 -0.00231 2.64367 R29 2.05420 0.00078 -0.00023 0.00159 0.00135 2.05556 R30 2.59115 0.00114 -0.00907 0.01047 0.00127 2.59242 R31 2.59420 0.00190 0.00866 -0.00480 0.00386 2.59806 R32 2.04954 -0.00297 -0.00162 -0.00096 -0.00258 2.04696 R33 2.68403 -0.00034 -0.01725 0.01564 -0.00163 2.68240 R34 2.03886 0.00063 0.00040 0.00077 0.00117 2.04003 R35 2.78475 0.00009 0.00137 -0.00105 0.00033 2.78508 R36 2.65270 -0.00051 -0.00051 -0.00019 -0.00070 2.65200 R37 2.65513 -0.00153 -0.00083 -0.00174 -0.00257 2.65257 R38 2.62009 0.00131 -0.00015 0.00225 0.00210 2.62219 R39 2.04110 0.00116 0.00274 -0.00057 0.00217 2.04327 R40 2.65117 -0.00124 0.00005 -0.00208 -0.00204 2.64913 R41 2.04197 0.00103 0.00210 -0.00013 0.00197 2.04394 R42 2.65423 -0.00071 -0.00123 0.00007 -0.00115 2.65308 R43 2.69913 0.00148 0.00088 0.00168 0.00256 2.70169 R44 2.61591 0.00171 0.00141 0.00129 0.00270 2.61861 R45 2.04283 0.00083 0.00191 -0.00035 0.00156 2.04439 R46 2.04138 0.00100 0.00143 0.00055 0.00198 2.04336 A1 1.54635 0.00228 -0.00108 0.00867 0.00761 1.55396 A2 1.92996 -0.00089 -0.00517 0.00256 -0.00261 1.92735 A3 1.80116 -0.00221 0.00011 -0.01230 -0.01218 1.78897 A4 1.79925 -0.00330 -0.00049 -0.01287 -0.01335 1.78589 A5 1.90906 0.00068 -0.00231 0.00635 0.00405 1.91311 A6 2.12418 -0.00219 -0.00475 -0.00128 -0.00601 2.11817 A7 2.24994 0.00152 0.00699 -0.00505 0.00196 2.25190 A8 1.95617 0.00354 0.00361 0.00751 0.01111 1.96728 A9 1.99370 0.00388 0.00150 0.01532 0.01684 2.01054 A10 2.15861 -0.00189 -0.00075 -0.00740 -0.00816 2.15045 A11 2.13081 -0.00199 -0.00072 -0.00795 -0.00868 2.12213 A12 1.92160 0.00095 0.00118 0.00347 0.00463 1.92623 A13 2.21924 -0.00134 -0.00184 -0.00472 -0.00655 2.21269 A14 2.14229 0.00039 0.00070 0.00125 0.00196 2.14425 A15 1.95856 0.00141 0.00682 -0.00218 0.00466 1.96322 A16 1.88470 -0.00084 -0.00431 0.00091 -0.00343 1.88128 A17 1.89412 0.00016 0.00593 -0.00548 0.00047 1.89458 A18 1.93614 -0.00090 -0.00576 0.00245 -0.00332 1.93282 A19 1.88288 -0.00020 -0.00140 0.00088 -0.00045 1.88242 A20 1.90664 0.00039 -0.00122 0.00339 0.00217 1.90882 A21 1.82450 0.00444 0.00189 -0.00259 -0.00063 1.82387 A22 1.97542 -0.00396 -0.01246 -0.00433 -0.01672 1.95870 A23 1.96362 -0.00506 -0.01020 -0.00387 -0.01400 1.94962 A24 1.95539 -0.00421 -0.00930 0.00905 -0.00021 1.95518 A25 1.89863 -0.00038 0.01679 -0.00720 0.00945 1.90807 A26 1.84748 0.00875 0.01332 0.00861 0.02184 1.86932 A27 2.09251 -0.00937 -0.00142 -0.00726 -0.00862 2.08388 A28 2.14943 0.01129 -0.00702 0.01762 0.01066 2.16008 A29 2.04125 -0.00192 0.00780 -0.01035 -0.00225 2.03900 A30 2.06166 0.00218 0.01007 -0.00548 0.00497 2.06663 A31 2.14209 -0.00147 -0.00359 0.00403 0.00033 2.14241 A32 2.07904 -0.00070 -0.00698 0.00180 -0.00532 2.07372 A33 2.04909 0.00124 0.00592 -0.00177 0.00401 2.05310 A34 2.08869 -0.00141 0.00052 -0.00401 -0.00363 2.08506 A35 2.14533 0.00017 -0.00668 0.00571 -0.00073 2.14460 A36 2.10022 -0.00178 -0.02550 0.01978 -0.00570 2.09451 A37 2.05286 0.00109 0.01462 -0.01132 0.00334 2.05620 A38 2.12985 0.00070 0.01050 -0.00831 0.00223 2.13208 A39 2.00717 0.00503 0.05498 -0.04197 0.01273 2.01989 A40 2.02295 0.00611 0.02063 -0.01300 0.00743 2.03038 A41 2.05114 -0.00238 0.02070 -0.02009 0.00041 2.05155 A42 2.20907 -0.00370 -0.04184 0.03330 -0.00890 2.20017 A43 2.24430 -0.00293 -0.00326 0.00106 -0.00220 2.24210 A44 2.03601 0.00226 0.00478 -0.00395 0.00083 2.03683 A45 2.00281 0.00068 -0.00148 0.00286 0.00138 2.00419 A46 1.97088 -0.00391 -0.00287 -0.00939 -0.01223 1.95865 A47 2.19443 0.00088 -0.00130 0.00501 0.00372 2.19815 A48 2.11599 0.00305 0.00462 0.00412 0.00875 2.12474 A49 1.96499 -0.00163 -0.00472 -0.00071 -0.00541 1.95958 A50 2.08807 0.00165 0.00259 0.00355 0.00619 2.09426 A51 2.23011 -0.00002 0.00205 -0.00293 -0.00082 2.22929 A52 1.98634 -0.00028 0.00497 -0.00618 -0.00125 1.98509 A53 2.11690 -0.00046 -0.00876 0.00790 -0.00087 2.11604 A54 2.17991 0.00073 0.00380 -0.00179 0.00202 2.18193 A55 2.10843 0.00259 0.00518 0.00223 0.00741 2.11585 A56 2.08914 -0.00126 -0.00025 -0.00322 -0.00348 2.08567 A57 2.08561 -0.00133 -0.00493 0.00100 -0.00393 2.08167 A58 2.10200 0.00083 0.00296 -0.00054 0.00243 2.10442 A59 2.11388 -0.00059 -0.00322 0.00115 -0.00207 2.11180 A60 2.06729 -0.00023 0.00025 -0.00061 -0.00036 2.06693 A61 2.08571 0.00086 0.00290 -0.00043 0.00246 2.08818 A62 2.09488 0.00033 0.00131 0.00085 0.00216 2.09704 A63 2.10259 -0.00119 -0.00421 -0.00042 -0.00463 2.09797 A64 2.10471 -0.00197 -0.00644 0.00065 -0.00579 2.09892 A65 2.09011 0.00049 0.00213 -0.00007 0.00207 2.09217 A66 2.08837 0.00148 0.00431 -0.00059 0.00372 2.09210 A67 2.08389 0.00141 0.00422 -0.00001 0.00422 2.08811 A68 2.10161 -0.00131 -0.00417 -0.00064 -0.00480 2.09681 A69 2.09768 -0.00009 -0.00006 0.00065 0.00059 2.09827 A70 2.10445 0.00021 0.00129 -0.00067 0.00062 2.10507 A71 2.09176 -0.00103 -0.00485 0.00064 -0.00421 2.08754 A72 2.08697 0.00082 0.00356 0.00003 0.00359 2.09057 A73 3.12472 0.00164 0.01341 0.00454 0.01795 3.14267 A74 3.14060 0.00008 0.00092 -0.00086 0.00006 3.14066 D1 0.00058 -0.00037 -0.01096 0.02239 0.01139 0.01196 D2 3.07666 0.00019 -0.00188 0.01782 0.01592 3.09258 D3 -0.00536 0.00036 0.00998 -0.02254 -0.01260 -0.01796 D4 3.14093 -0.00002 -0.00305 -0.00393 -0.00701 3.13392 D5 -2.87472 0.00194 0.01790 0.00369 0.02158 -2.85314 D6 -0.74217 -0.00255 0.00082 0.01060 0.01146 -0.73071 D7 1.35120 0.00230 0.00195 0.01587 0.01781 1.36901 D8 0.00370 -0.00013 -0.00249 0.00581 0.00333 0.00703 D9 3.13286 0.00015 0.00133 0.00217 0.00350 3.13636 D10 -0.00196 0.00004 0.00006 -0.00171 -0.00162 -0.00359 D11 -3.13227 -0.00019 -0.00483 -0.00132 -0.00612 -3.13840 D12 0.00236 -0.00014 -0.00351 0.00576 0.00221 0.00457 D13 -3.13676 -0.00002 0.00378 -0.00187 0.00196 -3.13480 D14 -0.00379 0.00017 0.00375 -0.00724 -0.00350 -0.00729 D15 -3.13317 -0.00011 0.00000 -0.00366 -0.00366 -3.13683 D16 -0.00021 0.00006 0.00222 -0.00258 -0.00035 -0.00057 D17 3.13069 0.00027 0.00686 -0.00299 0.00387 3.13456 D18 3.13867 -0.00007 -0.00588 0.00578 -0.00008 3.13859 D19 -0.01362 0.00014 -0.00125 0.00536 0.00414 -0.00948 D20 1.78583 -0.00075 -0.00630 0.00045 -0.00583 1.78000 D21 -0.35344 0.00006 -0.00043 -0.00185 -0.00228 -0.35572 D22 -2.41831 -0.00002 0.00018 -0.00337 -0.00322 -2.42153 D23 -1.35276 -0.00060 0.00266 -0.00882 -0.00614 -1.35890 D24 2.79116 0.00020 0.00852 -0.01112 -0.00259 2.78856 D25 0.72628 0.00012 0.00914 -0.01264 -0.00353 0.72275 D26 0.00468 0.00028 0.00883 -0.01559 -0.00681 -0.00212 D27 -3.07472 -0.00017 0.00039 -0.01132 -0.01095 -3.08567 D28 -0.00886 -0.00001 -0.00121 -0.00164 -0.00287 -0.01173 D29 3.14096 -0.00000 -0.00219 0.00787 0.00564 -3.13659 D30 1.13198 0.00045 0.01112 -0.02798 -0.01683 1.11515 D31 -1.01363 0.00481 0.03018 -0.02617 0.00403 -1.00960 D32 -3.04999 -0.00323 0.00874 -0.03752 -0.02884 -3.07883 D33 -3.04133 -0.00028 0.00620 -0.02659 -0.02036 -3.06168 D34 1.09624 0.00407 0.02526 -0.02479 0.00051 1.09675 D35 -0.94012 -0.00396 0.00382 -0.03614 -0.03236 -0.97248 D36 -0.95365 -0.00047 0.00051 -0.02047 -0.01993 -0.97358 D37 -3.09926 0.00389 0.01957 -0.01866 0.00093 -3.09833 D38 1.14756 -0.00415 -0.00187 -0.03001 -0.03194 1.11562 D39 -0.12160 0.00144 0.07486 0.03950 0.11433 -0.00727 D40 3.02024 0.00314 0.10525 0.03169 0.13706 -3.12588 D41 1.93609 0.00149 0.06277 0.03952 0.10211 2.03820 D42 -1.20525 0.00319 0.09316 0.03171 0.12484 -1.08041 D43 -2.28016 0.00412 0.08621 0.04102 0.12721 -2.15295 D44 0.86169 0.00582 0.11660 0.03321 0.14994 1.01163 D45 0.10717 0.00155 0.01147 -0.00451 0.00700 0.11416 D46 -3.04835 0.00151 0.01644 -0.00840 0.00807 -3.04028 D47 -1.90579 -0.00076 0.00474 0.00534 0.01001 -1.89578 D48 1.22188 -0.00080 0.00972 0.00145 0.01108 1.23296 D49 2.27312 -0.00050 -0.00134 -0.00638 -0.00767 2.26546 D50 -0.88240 -0.00054 0.00364 -0.01027 -0.00659 -0.88899 D51 3.14102 0.00048 0.01219 0.00082 0.01298 -3.12919 D52 -0.03134 0.00076 -0.00207 0.01435 0.01226 -0.01908 D53 -0.00081 -0.00111 -0.01676 0.00816 -0.00820 -0.00901 D54 3.11002 -0.00084 -0.03102 0.02169 -0.00891 3.10111 D55 0.02964 0.00376 0.02205 0.01700 0.03913 0.06877 D56 -3.10283 -0.00120 -0.01096 -0.01077 -0.02163 -3.12446 D57 -3.11171 0.00541 0.05184 0.00941 0.06133 -3.05038 D58 0.03901 0.00046 0.01883 -0.01837 0.00056 0.03957 D59 3.10821 0.00123 0.01295 0.01359 0.02668 3.13490 D60 -0.04633 0.00066 0.00054 0.00749 0.00825 -0.03808 D61 -0.00375 0.00098 0.02660 0.00051 0.02727 0.02352 D62 3.12489 0.00041 0.01418 -0.00559 0.00884 3.13373 D63 -3.09588 -0.00032 -0.00026 -0.01958 -0.01963 -3.11551 D64 0.06987 -0.00056 0.01173 -0.02598 -0.01416 0.05571 D65 0.05894 0.00024 0.01232 -0.01337 -0.00093 0.05802 D66 -3.05849 0.00000 0.02431 -0.01977 0.00454 -3.05395 D67 -0.02126 -0.00079 -0.01005 0.00369 -0.00637 -0.02763 D68 3.09509 -0.00054 -0.02253 0.01036 -0.01208 3.08301 D69 3.12342 -0.00465 -0.03901 -0.01602 -0.05486 3.06856 D70 -0.02743 0.00041 -0.00549 0.01219 0.00659 -0.02084 D71 0.06190 -0.00015 -0.00732 0.01308 0.00576 0.06766 D72 3.13292 0.00020 0.00224 0.00769 0.00995 -3.14032 D73 -3.06599 -0.00012 -0.01224 0.01695 0.00470 -3.06128 D74 0.00503 0.00023 -0.00267 0.01157 0.00889 0.01392 D75 0.00943 -0.00030 -0.00748 0.01928 0.01178 0.02121 D76 -3.14073 -0.00032 -0.00652 0.00943 0.00289 -3.13785 D77 -3.13732 0.00012 0.00685 -0.00116 0.00568 -3.13164 D78 -0.00430 0.00010 0.00782 -0.01102 -0.00322 -0.00752 D79 -3.01238 -0.00002 0.00452 -0.01208 -0.00756 -3.01994 D80 0.12742 -0.00006 0.00486 -0.01307 -0.00821 0.11921 D81 0.13839 -0.00001 0.00343 -0.00146 0.00196 0.14036 D82 -3.00500 -0.00004 0.00377 -0.00244 0.00132 -3.00368 D83 3.13799 0.00001 0.00287 -0.00273 0.00013 3.13812 D84 0.00274 0.00006 0.00495 -0.00373 0.00122 0.00396 D85 -0.00181 0.00004 0.00253 -0.00175 0.00077 -0.00104 D86 -3.13706 0.00009 0.00461 -0.00275 0.00186 -3.13519 D87 -3.13908 -0.00003 -0.00265 0.00175 -0.00090 -3.13999 D88 0.00606 -0.00003 -0.00359 0.00289 -0.00071 0.00535 D89 0.00073 -0.00006 -0.00231 0.00078 -0.00152 -0.00079 D90 -3.13731 -0.00007 -0.00325 0.00192 -0.00133 -3.13864 D91 0.00107 0.00000 -0.00082 0.00127 0.00045 0.00151 D92 -3.13910 0.00002 0.00001 0.00053 0.00054 -3.13856 D93 3.13648 -0.00005 -0.00287 0.00225 -0.00062 3.13586 D94 -0.00369 -0.00003 -0.00204 0.00151 -0.00053 -0.00422 D95 0.00075 -0.00003 -0.00113 0.00018 -0.00094 -0.00019 D96 -3.14156 0.00000 -0.00035 0.00043 0.00008 -3.14148 D97 3.14091 -0.00005 -0.00195 0.00093 -0.00103 3.13989 D98 -0.00140 -0.00001 -0.00118 0.00117 -0.00001 -0.00140 D99 -0.00181 0.00002 0.00134 -0.00114 0.00020 -0.00161 D100 3.13857 0.00004 0.00162 -0.00068 0.00094 3.13951 D101 3.14050 -0.00001 0.00057 -0.00138 -0.00082 3.13968 D102 -0.00230 0.00000 0.00085 -0.00092 -0.00008 -0.00238 D103 0.00105 0.00003 0.00040 0.00065 0.00104 0.00210 D104 3.13911 0.00003 0.00133 -0.00049 0.00083 3.13994 D105 -3.13933 0.00001 0.00012 0.00018 0.00030 -3.13903 D106 -0.00128 0.00001 0.00105 -0.00095 0.00010 -0.00119 Item Value Threshold Converged? Maximum Force 0.011289 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.576385 0.001800 NO RMS Displacement 0.089557 0.001200 NO Predicted change in Energy=-1.617352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.129003 5.359614 7.708572 2 9 0 -0.424267 7.463220 1.414761 3 9 0 2.906065 10.220634 4.748814 4 8 0 2.648553 5.949095 4.996386 5 1 0 1.711663 5.746578 4.878707 6 7 0 5.337415 5.977375 1.745022 7 7 0 5.000021 8.074940 2.535051 8 7 0 4.775652 7.152470 3.510519 9 7 0 1.854903 7.742360 8.740516 10 7 0 0.005802 9.090648 16.006504 11 6 0 5.326686 7.319321 1.502254 12 6 0 4.982518 5.913780 3.018484 13 6 0 4.373725 7.549578 4.848174 14 6 0 2.842922 7.347924 5.097370 15 6 0 1.968467 8.144991 4.065496 16 6 0 1.133617 7.444560 3.186145 17 6 0 0.383037 8.166756 2.275067 18 6 0 0.389052 9.556453 2.225138 19 6 0 1.229999 10.283412 3.074521 20 6 0 1.986045 9.538964 3.944099 21 6 0 2.493619 7.855413 6.450820 22 6 0 2.150199 7.136565 7.571308 23 6 0 1.706196 5.517442 9.320511 24 6 0 1.614318 6.875791 9.722166 25 6 0 1.266490 7.334833 11.078775 26 6 0 1.154701 6.430904 12.146429 27 6 0 0.830476 6.878510 13.419209 28 6 0 0.611207 8.245644 13.638483 29 6 0 0.718851 9.158547 12.577310 30 6 0 1.045247 8.701453 11.310532 31 6 0 0.277021 8.712195 14.947915 32 1 0 5.576081 7.748595 0.544332 33 1 0 4.870440 5.022227 3.613241 34 1 0 1.073656 6.365608 3.171467 35 1 0 -0.294492 10.042362 1.532414 36 1 0 2.519394 8.929385 6.589570 37 1 0 1.547853 4.637508 9.925528 38 1 0 1.324950 5.373139 12.000644 39 1 0 0.748862 6.176174 14.237707 40 1 0 0.547338 10.212926 12.748337 41 1 0 1.127251 9.402368 10.491265 42 1 0 4.651215 8.590029 4.982578 43 1 0 4.913248 6.935710 5.568861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.110303 0.000000 3 F 5.743997 5.459886 0.000000 4 O 2.823717 4.956090 4.286449 0.000000 5 H 2.886529 4.416783 4.632563 0.965725 0.000000 6 N 6.799961 5.959344 5.739292 4.219259 4.797846 7 N 6.510074 5.572445 3.726849 4.013326 4.661254 8 N 5.276622 5.614973 3.800311 2.860151 3.638200 9 N 2.611037 7.677188 4.814609 4.226605 4.349394 10 N 9.342605 14.688514 11.680067 11.750583 11.743961 11 C 7.251484 5.753418 4.981684 4.610735 5.190602 12 C 5.517842 5.848591 5.084751 3.059532 3.766548 13 C 4.244596 5.900552 3.049334 2.357908 3.215325 14 C 3.358785 4.924371 2.894467 1.415874 1.972782 15 C 4.588693 3.635435 2.377878 2.480128 2.545515 16 C 5.078399 2.359057 3.645558 2.794354 2.466180 17 C 6.360143 1.373619 4.086993 4.178056 3.794924 18 C 7.121022 2.387431 3.625663 5.079192 4.827616 19 C 6.821028 3.666726 2.369894 4.948956 4.906113 20 C 5.626603 4.063971 1.399528 3.799129 3.915477 21 C 2.818492 5.833504 2.942993 2.402797 2.744117 22 C 1.782371 6.681141 4.248445 2.879005 3.061777 23 C 1.673924 8.415806 6.667841 4.446619 4.447713 24 C 2.572596 8.574024 6.131135 4.925587 4.974303 25 C 4.000460 9.811641 7.147339 6.389509 6.415728 26 C 4.668136 10.896215 8.494353 7.320304 7.321085 27 C 6.050172 12.083999 9.521218 8.666785 8.660134 28 C 6.767327 12.292428 9.391122 9.171192 9.175512 29 C 6.334431 11.348275 8.197394 8.455456 8.479132 30 C 5.031554 10.080624 6.987610 7.072094 7.109414 31 C 8.190098 13.608747 10.639967 10.596783 10.594433 32 H 8.301562 6.069865 5.560363 5.624003 6.142362 33 H 4.939741 6.231026 5.672013 2.776501 3.479075 34 H 4.765617 2.556275 4.550491 2.446244 1.924817 35 H 8.120739 2.585084 4.540989 6.116817 5.803111 36 H 3.761361 6.131347 2.281495 3.381870 3.702666 37 H 2.402928 9.181887 7.733977 5.218069 5.169842 38 H 4.366756 10.931107 8.864940 7.151453 7.142197 39 H 6.723181 12.940659 10.538039 9.437288 9.418196 40 H 7.173251 11.702771 8.340025 9.093300 9.123321 41 H 5.009066 9.410124 6.067081 6.665820 6.723626 42 H 4.922213 6.305516 2.399806 3.314420 4.091084 43 H 3.848956 6.784091 3.935986 2.535741 3.484321 6 7 8 9 10 6 N 0.000000 7 N 2.266662 0.000000 8 N 2.193947 1.361187 0.000000 9 N 8.011242 6.964925 6.019271 0.000000 10 N 15.540542 14.403261 13.515090 7.617850 0.000000 11 C 1.363771 1.320734 2.089164 8.038948 15.550649 12 C 1.323518 2.214639 1.348794 6.772543 14.267055 13 C 3.609719 2.453323 1.452089 4.640254 12.081472 14 C 4.397628 3.427405 2.508335 3.795296 11.405943 15 C 4.629575 3.396687 3.028760 4.693700 12.138122 16 C 4.679892 3.971194 3.668100 5.608919 12.974713 17 C 5.442444 4.625209 4.674418 6.644436 13.767653 18 C 6.125897 4.853037 5.164650 6.920246 13.794561 19 C 6.097572 4.402436 4.750216 6.241070 13.044445 20 C 5.362139 3.634946 3.696655 5.123534 12.232088 21 C 5.810227 4.654406 3.787767 2.379800 9.951187 22 C 6.741489 5.862246 4.835625 1.349531 8.920168 23 C 8.413401 7.964455 6.771328 2.304076 7.769276 24 C 8.848923 8.034648 6.975325 1.331338 6.854620 25 C 10.272977 9.353194 8.344218 2.445355 5.380961 26 C 11.220073 10.481790 9.392065 3.716240 4.826426 27 C 12.546361 11.716716 10.668721 4.866811 3.502533 28 C 12.997558 11.940563 11.005149 5.078401 2.586130 29 C 12.197928 10.970396 10.133542 4.244666 3.503202 30 C 10.832465 9.645819 8.783819 2.860137 4.825357 31 C 14.401500 13.296316 12.388884 6.477815 1.156459 32 H 2.153100 2.097930 3.129587 9.001369 16.489630 33 H 2.149562 3.240114 2.134823 6.540759 13.921556 34 H 4.512772 4.329339 3.799853 5.789655 13.164511 35 H 6.948936 5.736541 6.162041 7.865535 14.508454 36 H 6.334449 4.829359 4.210544 2.545024 9.747964 37 H 9.114642 8.851698 7.608946 3.337460 7.693286 38 H 11.029177 10.507298 9.335715 4.064786 5.622005 39 H 13.310204 12.594833 11.499598 5.821973 3.489260 40 H 12.726259 11.344981 10.610481 4.886313 3.488327 41 H 10.293339 8.947724 8.191684 2.519966 5.636726 42 H 4.216467 2.525346 2.061314 4.760253 11.973196 43 H 3.964854 3.241818 2.074293 4.479236 11.733336 11 12 13 14 15 11 C 0.000000 12 C 2.095937 0.000000 13 C 3.486594 2.528682 0.000000 14 C 4.369755 3.310047 1.564008 0.000000 15 C 4.304599 3.893461 2.598532 1.569953 0.000000 16 C 4.520287 4.145532 3.643030 2.565900 1.400299 17 C 5.074943 5.175306 4.788254 3.832351 2.391589 18 C 5.468780 5.915945 5.175470 4.375935 2.806011 19 C 5.295347 5.760054 4.527992 3.912867 2.469860 20 C 4.695669 4.793493 3.236669 2.620101 1.399359 21 C 5.727301 4.663206 2.489339 1.487073 2.459556 22 C 6.852510 5.499586 3.539789 2.577772 3.652488 23 C 8.802264 7.113854 5.589909 4.741068 5.881155 24 C 9.030247 7.563703 5.641287 4.808442 5.808116 25 C 10.401691 8.988690 6.965731 6.185670 7.094731 26 C 11.467049 9.911558 8.054692 7.306178 8.300710 27 C 12.744569 11.240340 9.298794 8.574572 9.507415 28 C 13.053041 11.718803 9.587001 8.873391 9.669249 29 C 12.135558 10.958035 8.699794 7.983704 8.662552 30 C 10.790891 9.593294 7.359868 6.608106 7.324789 31 C 14.430004 13.125706 10.960813 10.270263 11.027681 32 H 1.078929 3.136924 4.473067 5.325491 5.056739 33 H 3.152946 1.077574 2.856447 3.423789 4.286915 34 H 4.667344 3.937862 3.886333 2.793627 2.183158 35 H 6.246079 6.862976 6.245038 5.460063 3.890695 36 H 6.029426 5.283324 2.893937 2.198260 2.699952 37 H 9.613701 7.818763 6.499633 5.686358 6.842465 38 H 11.402530 9.713356 8.074016 7.338883 8.429938 39 H 13.581422 11.994318 10.158208 9.450071 10.432524 40 H 12.557448 11.524909 9.173180 8.486179 9.038124 41 H 10.137882 9.103614 6.768818 6.021492 6.601451 42 H 3.766114 3.336126 1.085174 2.196798 2.869884 43 H 4.105531 2.748375 1.089637 2.162978 3.520541 16 17 18 19 20 16 C 0.000000 17 C 1.383836 0.000000 18 C 2.436803 1.390607 0.000000 19 C 2.842680 2.415927 1.398968 0.000000 20 C 2.384880 2.690400 2.346384 1.371851 0.000000 21 C 3.560409 4.689180 5.017882 4.346414 3.061965 22 C 4.511979 5.677528 6.126911 5.565115 4.353747 23 C 6.455391 7.642506 8.269994 7.871062 6.719878 24 C 6.578309 7.657802 8.055598 7.480025 6.373126 25 C 7.894511 8.886949 9.170190 8.530154 7.501970 26 C 9.017462 10.052484 10.430115 9.856318 8.810754 27 C 10.253189 11.227274 11.518396 10.897960 9.909140 28 C 10.496000 11.365981 11.490519 10.776489 9.876434 29 C 9.555300 10.355319 10.365065 9.582776 8.734004 30 C 8.221512 9.075465 9.149099 8.388600 7.473344 31 C 11.860855 12.685023 12.751250 12.014756 11.166390 32 H 5.177558 5.489810 5.744453 5.631659 5.258536 33 H 4.473696 5.640528 6.524483 6.420522 5.369368 34 H 1.080716 2.127116 3.397899 3.922120 3.391106 35 H 3.394540 2.128022 1.087753 2.181805 3.357154 36 H 3.963380 4.874480 4.896921 3.981394 2.766688 37 H 7.312346 8.505406 9.210584 8.883330 7.745565 38 H 9.056643 10.162595 10.674106 10.188006 9.093902 39 H 11.130762 12.132642 12.484293 11.904521 10.899419 40 H 9.972116 10.672544 10.544844 9.698129 8.946435 41 H 7.562925 8.341853 8.300454 7.469598 6.604663 42 H 4.112513 5.072191 5.167542 4.267663 3.013644 43 H 4.496874 5.734751 6.206218 5.567331 4.240909 21 22 23 24 25 21 C 0.000000 22 C 1.374835 0.000000 23 C 3.784345 2.424543 0.000000 24 C 3.526264 2.231897 1.419465 0.000000 25 C 4.816099 3.622509 2.566660 1.473801 0.000000 26 C 6.021784 4.735050 3.020658 2.507234 1.403378 27 C 7.230409 6.000517 4.406667 3.779224 2.424040 28 C 7.440313 6.356820 5.223694 4.268521 2.794831 29 C 6.510133 5.585447 4.983897 3.763599 2.423107 30 C 5.141047 4.201379 3.812475 2.485919 1.403678 31 C 8.823151 7.772112 6.626965 5.698174 4.224502 32 H 6.663302 7.841534 9.847607 10.034441 11.389393 33 H 4.661338 5.247517 6.544509 7.166379 8.606439 34 H 3.871689 4.594771 6.239410 6.592743 7.968820 35 H 6.061933 7.133612 9.226706 8.985698 10.044919 36 H 1.083204 2.077093 4.445299 3.853514 4.925985 37 H 4.829387 3.485751 1.079538 2.248485 2.946982 38 H 6.190962 4.838359 2.710956 2.744659 2.168295 39 H 8.154730 6.879460 5.052647 4.650654 3.404303 40 H 7.000328 6.231756 5.927944 4.629539 3.404121 41 H 4.537094 3.834897 4.098597 2.685580 2.153894 42 H 2.711202 3.881902 6.077137 5.884306 7.084878 43 H 2.734650 3.418272 5.135323 5.304383 6.619463 26 27 28 29 30 26 C 0.000000 27 C 1.387603 0.000000 28 C 2.411409 1.401861 0.000000 29 C 2.795650 2.433068 1.403947 0.000000 30 C 2.422003 2.795669 2.411537 1.385711 0.000000 31 C 3.717921 2.450643 1.429671 2.452389 3.717639 32 H 12.485735 13.749192 14.012632 13.052709 11.719534 33 H 9.413096 10.766805 11.359444 10.709779 9.349711 34 H 8.975565 10.263451 10.644568 9.818160 8.467666 35 H 11.304871 12.351980 12.272140 11.126442 9.960148 36 H 6.243675 7.328199 7.334567 6.256797 4.951015 37 H 2.881534 4.212188 5.261368 5.306504 4.322789 38 H 1.081251 2.126729 3.382785 3.876753 3.410596 39 H 2.145469 1.081608 2.158870 3.413556 3.877271 40 H 3.877484 3.413000 2.160241 1.081843 2.144702 41 H 3.401459 3.876956 3.392536 2.139585 1.081298 42 H 8.258825 9.418285 9.558503 8.571269 7.284122 43 H 7.592490 8.848743 9.238089 8.464770 7.144653 31 32 33 34 35 31 C 0.000000 32 H 15.377639 0.000000 33 H 12.774591 4.165239 0.000000 34 H 12.034360 5.393174 4.051593 0.000000 35 H 13.493392 6.379758 7.497208 4.251688 0.000000 36 H 8.656636 6.876227 5.445349 4.510713 5.893344 37 H 6.591089 10.672972 7.143707 6.987741 10.151406 38 H 4.575353 12.448373 9.112747 8.888335 11.576186 39 H 2.675524 14.604214 11.454181 11.072626 13.321429 40 H 2.676455 13.427544 11.361450 10.334182 11.248764 41 H 4.589222 11.021277 8.972419 7.924912 9.093512 42 H 10.883770 4.611010 3.827839 4.585531 6.202655 43 H 10.612123 5.132838 2.736366 4.562344 7.284556 36 37 38 39 40 36 H 0.000000 37 H 5.522021 0.000000 38 H 6.584322 2.212904 0.000000 39 H 8.319192 4.647663 2.445649 0.000000 40 H 6.592943 6.328868 4.958555 4.307459 0.000000 41 H 4.169533 4.816727 4.307203 4.958562 2.467322 42 H 2.691142 7.048832 8.406287 10.330173 8.932112 43 H 3.278281 5.965582 7.528966 9.647170 9.019212 41 42 43 41 H 0.000000 42 H 6.589678 0.000000 43 H 6.681934 1.774588 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): 0.3033628 0.0580938 0.0547191 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 2786.0568387156 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.35D-07 NBFU= 753 Lowest energy guess from the checkpoint file: "/tmp/Gau-35447.chk" B after Tr= 0.021354 -0.001796 0.001777 Rot= 0.999999 -0.000134 -0.000338 -0.001116 Ang= -0.13 deg. B after Tr= -0.003268 -0.005235 0.002270 Rot= 1.000000 0.000381 -0.000253 0.000299 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= 38042163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2942 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2883 1384. Error on total polarization charges = 0.02579 SCF Done: E(RB3LYP) = -1755.13415058 A.U. after 17 cycles NFock= 17 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 -0.001245565 -0.001626363 -0.002839028 2 9 0.000917062 0.001204742 0.001022640 3 9 0.000565749 -0.001340608 0.002086214 4 8 -0.000388134 -0.001216986 0.000962655 5 1 0.000158460 0.000070907 0.000029491 6 7 -0.001112890 0.002255070 0.001715650 7 7 -0.000603554 -0.002511971 -0.001262125 8 7 -0.000761250 0.000675042 0.003793896 9 7 -0.000653126 -0.000085395 0.000841499 10 7 0.000236777 -0.000281691 -0.000756291 11 6 0.001680669 0.001441076 -0.003434332 12 6 0.000447942 -0.001097258 -0.000097592 13 6 0.000091245 -0.000699019 -0.001109260 14 6 0.000347058 0.002153802 -0.001716307 15 6 -0.000041582 -0.000335872 0.001023748 16 6 -0.000418875 0.000172629 0.000544964 17 6 -0.000695679 -0.000653258 -0.000684920 18 6 -0.000483615 0.001564086 -0.000483865 19 6 -0.000789346 -0.005000541 -0.000353631 20 6 0.001519946 0.001402105 -0.000626703 21 6 0.000147308 0.000548267 0.000433830 22 6 0.001331592 0.001448257 0.000405577 23 6 0.001371389 0.000399674 0.002273505 24 6 -0.000993543 0.000195687 -0.001372046 25 6 0.000189903 -0.000658332 -0.000410991 26 6 -0.000208778 0.000991021 0.000218138 27 6 0.000122101 0.000277831 -0.001042407 28 6 -0.000085663 0.000417674 0.000483591 29 6 0.000199629 -0.001078273 -0.000259094 30 6 -0.000093097 0.000254833 0.000438710 31 6 -0.000352445 0.000335396 0.001016006 32 1 0.000156814 0.000214043 -0.000506629 33 1 -0.000189559 -0.000230605 0.000134532 34 1 0.000067444 -0.000184473 -0.000926679 35 1 -0.000000753 0.000320533 -0.000028202 36 1 -0.000285006 0.000708895 -0.000365471 37 1 -0.000056965 0.000010645 0.000270925 38 1 0.000187132 -0.000500961 -0.000124123 39 1 -0.000049159 -0.000130408 0.000364524 40 1 -0.000079001 0.000314501 0.000216094 41 1 0.000147387 -0.000062445 -0.000333227 42 1 -0.000226351 0.000449151 -0.000109084 43 1 -0.000071672 -0.000131409 0.000565817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005000541 RMS 0.001070184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005314367 RMS 0.000877425 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= -7.87D-04 DEPred=-1.62D-03 R= 4.87D-01 Trust test= 4.87D-01 RLast= 2.38D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00736 0.00999 0.01067 0.01089 Eigenvalues --- 0.01361 0.01394 0.01506 0.01514 0.01616 Eigenvalues --- 0.01691 0.01710 0.01757 0.01772 0.01908 Eigenvalues --- 0.01984 0.02051 0.02055 0.02111 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 0.02327 0.02424 0.02440 0.02481 Eigenvalues --- 0.02521 0.03085 0.04310 0.05442 0.06619 Eigenvalues --- 0.06864 0.07406 0.09458 0.11736 0.12829 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16020 0.16055 Eigenvalues --- 0.16225 0.17110 0.19028 0.22002 0.22068 Eigenvalues --- 0.22149 0.22978 0.23500 0.23591 0.23703 Eigenvalues --- 0.23791 0.24090 0.24727 0.24970 0.24986 Eigenvalues --- 0.24993 0.24997 0.25000 0.25000 0.25097 Eigenvalues --- 0.25715 0.26566 0.26971 0.28052 0.33224 Eigenvalues --- 0.34337 0.34602 0.35016 0.35163 0.35171 Eigenvalues --- 0.35238 0.35516 0.35542 0.35572 0.35701 Eigenvalues --- 0.35731 0.36014 0.36035 0.36131 0.37793 Eigenvalues --- 0.38661 0.40681 0.41007 0.41423 0.42161 Eigenvalues --- 0.42204 0.43416 0.44538 0.45161 0.45261 Eigenvalues --- 0.45855 0.46334 0.46440 0.47021 0.47888 Eigenvalues --- 0.48090 0.48729 0.50094 0.50780 0.51981 Eigenvalues --- 0.52784 0.53531 0.54156 0.54381 0.55051 Eigenvalues --- 0.59096 0.62582 1.30781 RFO step: Lambda=-3.55970685D-04 EMin= 2.37027506D-03 Quartic linear search produced a step of -0.28937. Iteration 1 RMS(Cart)= 0.03316283 RMS(Int)= 0.00025819 Iteration 2 RMS(Cart)= 0.00053430 RMS(Int)= 0.00003605 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36819 0.00123 0.00338 0.00051 0.00387 3.37206 R2 3.16326 0.00187 0.01028 -0.00370 0.00656 3.16982 R3 2.59576 -0.00179 -0.00626 0.00253 -0.00373 2.59204 R4 2.64472 0.00092 -0.01041 0.00953 -0.00087 2.64385 R5 1.82495 -0.00017 0.00007 -0.00012 -0.00005 1.82491 R6 2.67561 0.00109 0.00386 -0.00176 0.00209 2.67771 R7 2.57715 -0.00033 0.00020 -0.00070 -0.00050 2.57665 R8 2.50109 0.00079 -0.00082 0.00057 -0.00025 2.50084 R9 2.57227 0.00192 0.00157 0.00044 0.00201 2.57428 R10 2.49583 -0.00006 -0.00045 0.00032 -0.00014 2.49569 R11 2.54885 0.00015 0.00115 -0.00011 0.00104 2.54989 R12 2.74405 -0.00063 -0.00165 0.00002 -0.00164 2.74241 R13 2.55024 -0.00001 -0.00399 0.00337 -0.00062 2.54963 R14 2.51586 -0.00090 0.00473 -0.00438 0.00036 2.51622 R15 2.18539 -0.00084 -0.00015 -0.00037 -0.00052 2.18487 R16 2.03888 0.00057 0.00042 0.00058 0.00100 2.03989 R17 2.03632 0.00028 0.00033 0.00031 0.00064 2.03696 R18 2.95555 -0.00047 -0.00235 0.00075 -0.00160 2.95394 R19 2.05068 0.00036 0.00060 0.00024 0.00084 2.05152 R20 2.05912 0.00041 0.00055 0.00050 0.00105 2.06016 R21 2.96678 -0.00285 0.00318 -0.00912 -0.00594 2.96084 R22 2.81016 0.00006 -0.00253 0.00276 0.00022 2.81038 R23 2.64618 0.00087 -0.00077 0.00226 0.00154 2.64772 R24 2.64440 -0.00293 -0.00031 -0.00351 -0.00384 2.64057 R25 2.61507 0.00072 0.00095 0.00048 0.00149 2.61656 R26 2.04226 0.00020 0.00040 0.00019 0.00058 2.04284 R27 2.62787 -0.00021 0.00361 -0.00378 -0.00015 2.62771 R28 2.64367 -0.00139 -0.00947 0.00546 -0.00405 2.63962 R29 2.05556 0.00016 -0.00050 0.00082 0.00032 2.05587 R30 2.59242 -0.00120 -0.00470 0.00235 -0.00240 2.59002 R31 2.59806 -0.00062 0.00302 -0.00263 0.00039 2.59845 R32 2.04696 0.00065 -0.00003 0.00066 0.00064 2.04760 R33 2.68240 -0.00016 -0.00777 0.00565 -0.00211 2.68029 R34 2.04003 0.00015 -0.00015 0.00050 0.00035 2.04038 R35 2.78508 -0.00026 0.00056 -0.00082 -0.00025 2.78483 R36 2.65200 -0.00037 -0.00004 -0.00052 -0.00057 2.65143 R37 2.65257 0.00006 0.00035 -0.00048 -0.00013 2.65243 R38 2.62219 -0.00011 -0.00068 0.00063 -0.00005 2.62214 R39 2.04327 0.00053 0.00068 0.00060 0.00128 2.04455 R40 2.64913 -0.00001 0.00061 -0.00074 -0.00013 2.64900 R41 2.04394 0.00036 0.00043 0.00049 0.00092 2.04487 R42 2.65308 -0.00023 -0.00025 -0.00023 -0.00048 2.65260 R43 2.70169 0.00028 -0.00032 0.00095 0.00063 2.70232 R44 2.61861 0.00008 -0.00011 0.00052 0.00041 2.61902 R45 2.04439 0.00036 0.00046 0.00041 0.00087 2.04525 R46 2.04336 0.00022 0.00011 0.00051 0.00062 2.04398 A1 1.55396 -0.00086 -0.00272 0.00149 -0.00143 1.55253 A2 1.92735 -0.00006 -0.00171 0.00074 -0.00097 1.92638 A3 1.78897 0.00263 0.00358 0.00198 0.00556 1.79453 A4 1.78589 0.00269 0.00363 0.00233 0.00595 1.79184 A5 1.91311 -0.00165 -0.00227 -0.00127 -0.00355 1.90956 A6 2.11817 0.00041 -0.00053 0.00045 -0.00007 2.11810 A7 2.25190 0.00123 0.00277 0.00082 0.00359 2.25549 A8 1.96728 -0.00020 -0.00149 0.00166 0.00005 1.96733 A9 2.01054 -0.00301 -0.00415 -0.00256 -0.00673 2.00381 A10 2.15045 0.00149 0.00200 0.00136 0.00335 2.15380 A11 2.12213 0.00152 0.00217 0.00129 0.00344 2.12558 A12 1.92623 -0.00066 -0.00078 -0.00042 -0.00120 1.92503 A13 2.21269 0.00036 0.00102 -0.00068 0.00034 2.21303 A14 2.14425 0.00030 -0.00023 0.00111 0.00087 2.14512 A15 1.96322 0.00024 0.00191 -0.00037 0.00153 1.96476 A16 1.88128 -0.00027 -0.00107 -0.00295 -0.00403 1.87725 A17 1.89458 0.00046 0.00270 0.00317 0.00587 1.90045 A18 1.93282 -0.00041 -0.00179 -0.00315 -0.00495 1.92787 A19 1.88242 -0.00014 -0.00054 0.00170 0.00117 1.88360 A20 1.90882 0.00014 -0.00121 0.00181 0.00061 1.90943 A21 1.82387 0.00032 0.00108 0.00349 0.00461 1.82848 A22 1.95870 0.00101 -0.00112 0.00460 0.00350 1.96220 A23 1.94962 -0.00013 -0.00082 -0.00049 -0.00129 1.94833 A24 1.95518 -0.00077 -0.00438 -0.00083 -0.00521 1.94997 A25 1.90807 0.00036 0.00529 -0.00420 0.00108 1.90915 A26 1.86932 -0.00079 0.00004 -0.00270 -0.00268 1.86664 A27 2.08388 0.00453 0.00182 0.00744 0.00925 2.09313 A28 2.16008 -0.00531 -0.00644 -0.00536 -0.01180 2.14828 A29 2.03900 0.00078 0.00438 -0.00214 0.00230 2.04131 A30 2.06663 -0.00060 0.00337 -0.00305 0.00046 2.06709 A31 2.14241 0.00094 -0.00181 0.00405 0.00218 2.14460 A32 2.07372 -0.00036 -0.00180 -0.00106 -0.00292 2.07080 A33 2.05310 0.00043 0.00167 -0.00012 0.00149 2.05459 A34 2.08506 -0.00040 0.00130 -0.00267 -0.00142 2.08364 A35 2.14460 -0.00003 -0.00298 0.00278 -0.00010 2.14450 A36 2.09451 -0.00143 -0.01053 0.00398 -0.00655 2.08796 A37 2.05620 0.00099 0.00602 -0.00151 0.00452 2.06072 A38 2.13208 0.00043 0.00437 -0.00239 0.00199 2.13407 A39 2.01989 0.00242 0.02259 -0.01073 0.01173 2.03163 A40 2.03038 -0.00225 0.00771 -0.00955 -0.00183 2.02854 A41 2.05155 0.00344 0.00977 0.00060 0.01038 2.06193 A42 2.20017 -0.00115 -0.01742 0.00936 -0.00813 2.19204 A43 2.24210 -0.00081 -0.00092 -0.00185 -0.00278 2.23932 A44 2.03683 0.00004 0.00204 -0.00150 0.00054 2.03737 A45 2.00419 0.00077 -0.00111 0.00340 0.00229 2.00648 A46 1.95865 0.00050 0.00217 -0.00181 0.00022 1.95887 A47 2.19815 -0.00089 -0.00170 -0.00003 -0.00170 2.19645 A48 2.12474 0.00042 -0.00032 0.00250 0.00220 2.12695 A49 1.95958 -0.00007 -0.00069 0.00003 -0.00085 1.95873 A50 2.09426 0.00027 -0.00056 0.00204 0.00144 2.09570 A51 2.22929 -0.00020 0.00122 -0.00187 -0.00069 2.22860 A52 1.98509 0.00066 0.00274 -0.00074 0.00190 1.98699 A53 2.11604 -0.00051 -0.00394 0.00182 -0.00210 2.11394 A54 2.18193 -0.00014 0.00123 -0.00095 0.00031 2.18224 A55 2.11585 0.00039 0.00033 0.00154 0.00188 2.11772 A56 2.08567 -0.00007 0.00089 -0.00125 -0.00037 2.08530 A57 2.08167 -0.00032 -0.00122 -0.00029 -0.00151 2.08016 A58 2.10442 0.00016 0.00071 0.00008 0.00080 2.10522 A59 2.11180 -0.00016 -0.00094 0.00004 -0.00090 2.11090 A60 2.06693 -0.00001 0.00022 -0.00012 0.00010 2.06704 A61 2.08818 0.00035 0.00067 0.00060 0.00127 2.08945 A62 2.09704 -0.00003 -0.00000 0.00037 0.00037 2.09742 A63 2.09797 -0.00032 -0.00067 -0.00097 -0.00164 2.09632 A64 2.09892 -0.00058 -0.00140 -0.00100 -0.00240 2.09652 A65 2.09217 0.00024 0.00042 0.00049 0.00091 2.09308 A66 2.09210 0.00034 0.00098 0.00051 0.00149 2.09358 A67 2.08811 0.00033 0.00080 0.00074 0.00154 2.08965 A68 2.09681 -0.00033 -0.00060 -0.00114 -0.00174 2.09507 A69 2.09827 0.00000 -0.00020 0.00040 0.00020 2.09847 A70 2.10507 0.00005 0.00044 -0.00013 0.00030 2.10537 A71 2.08754 -0.00032 -0.00110 -0.00078 -0.00188 2.08566 A72 2.09057 0.00027 0.00066 0.00091 0.00158 2.09215 A73 3.14267 -0.00002 0.00121 0.00256 0.00377 3.14644 A74 3.14066 0.00006 0.00042 0.00194 0.00237 3.14303 D1 0.01196 -0.00093 -0.00853 -0.02644 -0.03497 -0.02300 D2 3.09258 -0.00039 -0.00550 -0.01406 -0.01959 3.07299 D3 -0.01796 0.00097 0.00842 0.02766 0.03608 0.01812 D4 3.13392 0.00024 0.00057 0.00819 0.00871 -3.14055 D5 -2.85314 0.00023 0.00231 0.00147 0.00377 -2.84937 D6 -0.73071 0.00007 -0.00292 0.00526 0.00235 -0.72836 D7 1.36901 -0.00032 -0.00422 0.00466 0.00043 1.36944 D8 0.00703 -0.00036 -0.00215 -0.00671 -0.00886 -0.00183 D9 3.13636 -0.00000 -0.00038 0.00123 0.00085 3.13721 D10 -0.00359 0.00014 0.00050 0.00226 0.00277 -0.00082 D11 -3.13840 0.00002 -0.00054 -0.00003 -0.00056 -3.13896 D12 0.00457 -0.00029 -0.00232 -0.00613 -0.00845 -0.00388 D13 -3.13480 -0.00018 0.00124 -0.00488 -0.00363 -3.13843 D14 -0.00729 0.00041 0.00280 0.00806 0.01086 0.00357 D15 -3.13683 0.00006 0.00106 0.00025 0.00132 -3.13552 D16 -0.00057 0.00010 0.00116 0.00247 0.00363 0.00306 D17 3.13456 0.00020 0.00216 0.00465 0.00681 3.14137 D18 3.13859 -0.00002 -0.00279 0.00110 -0.00169 3.13690 D19 -0.00948 0.00008 -0.00179 0.00328 0.00149 -0.00799 D20 1.78000 -0.00045 -0.00132 -0.01234 -0.01366 1.76634 D21 -0.35572 0.00009 0.00045 -0.00610 -0.00564 -0.36137 D22 -2.42153 -0.00018 0.00102 -0.00834 -0.00732 -2.42886 D23 -1.35890 -0.00032 0.00305 -0.01083 -0.00778 -1.36668 D24 2.78856 0.00022 0.00482 -0.00458 0.00024 2.78880 D25 0.72275 -0.00004 0.00539 -0.00683 -0.00145 0.72131 D26 -0.00212 0.00061 0.00619 0.01759 0.02376 0.02164 D27 -3.08567 0.00016 0.00335 0.00590 0.00924 -3.07643 D28 -0.01173 0.00012 0.00025 0.00355 0.00379 -0.00794 D29 -3.13659 -0.00015 -0.00268 -0.00416 -0.00686 3.13974 D30 1.11515 0.00076 0.01018 0.02761 0.03779 1.15294 D31 -1.00960 -0.00025 0.01325 0.02026 0.03352 -0.97608 D32 -3.07883 0.00096 0.01252 0.02686 0.03937 -3.03947 D33 -3.06168 0.00029 0.00885 0.02135 0.03021 -3.03147 D34 1.09675 -0.00072 0.01192 0.01400 0.02594 1.12269 D35 -0.97248 0.00050 0.01119 0.02061 0.03178 -0.94070 D36 -0.97358 0.00014 0.00601 0.02277 0.02878 -0.94480 D37 -3.09833 -0.00087 0.00908 0.01542 0.02451 -3.07382 D38 1.11562 0.00035 0.00835 0.02202 0.03035 1.14598 D39 -0.00727 -0.00055 0.00268 -0.00724 -0.00456 -0.01184 D40 -3.12588 -0.00049 0.01062 -0.00426 0.00638 -3.11950 D41 2.03820 0.00002 0.00044 -0.00030 0.00012 2.03832 D42 -1.08041 0.00008 0.00838 0.00268 0.01106 -1.06935 D43 -2.15295 -0.00049 0.00438 -0.00768 -0.00331 -2.15626 D44 1.01163 -0.00043 0.01232 -0.00470 0.00764 1.01926 D45 0.11416 -0.00019 0.00345 -0.00798 -0.00452 0.10964 D46 -3.04028 -0.00001 0.00552 -0.00245 0.00306 -3.03722 D47 -1.89578 -0.00073 -0.00063 -0.00942 -0.01005 -1.90583 D48 1.23296 -0.00054 0.00144 -0.00389 -0.00247 1.23050 D49 2.26546 0.00046 0.00158 -0.00438 -0.00279 2.26267 D50 -0.88899 0.00065 0.00365 0.00115 0.00480 -0.88419 D51 -3.12919 0.00003 0.00207 0.00194 0.00409 -3.12510 D52 -0.01908 -0.00027 -0.00454 -0.00069 -0.00518 -0.02426 D53 -0.00901 -0.00011 -0.00564 -0.00088 -0.00639 -0.01540 D54 3.10111 -0.00041 -0.01224 -0.00351 -0.01566 3.08545 D55 0.06877 -0.00081 -0.00079 -0.01333 -0.01405 0.05472 D56 -3.12446 0.00013 0.00102 -0.00367 -0.00255 -3.12701 D57 -3.05038 -0.00079 0.00702 -0.01054 -0.00351 -3.05389 D58 0.03957 0.00014 0.00883 -0.00088 0.00800 0.04757 D59 3.13490 -0.00004 -0.00153 0.00424 0.00275 3.13764 D60 -0.03808 0.00000 -0.00213 0.00354 0.00150 -0.03658 D61 0.02352 0.00023 0.00481 0.00667 0.01153 0.03505 D62 3.13373 0.00027 0.00422 0.00597 0.01028 -3.13918 D63 -3.11551 0.00004 0.00555 -0.00475 0.00087 -3.11464 D64 0.05571 0.00005 0.00970 -0.00769 0.00204 0.05775 D65 0.05802 -0.00002 0.00615 -0.00408 0.00209 0.06011 D66 -3.05395 -0.00001 0.01030 -0.00702 0.00326 -3.05069 D67 -0.02763 0.00004 -0.00296 0.00212 -0.00088 -0.02850 D68 3.08301 0.00004 -0.00727 0.00521 -0.00206 3.08096 D69 3.06856 0.00068 -0.00276 0.00976 0.00707 3.07563 D70 -0.02084 -0.00011 -0.00453 0.00026 -0.00430 -0.02513 D71 0.06766 -0.00044 -0.00516 -0.00583 -0.01099 0.05666 D72 -3.14032 0.00014 -0.00181 0.00749 0.00569 -3.13463 D73 -3.06128 -0.00062 -0.00721 -0.01124 -0.01846 -3.07974 D74 0.01392 -0.00004 -0.00385 0.00208 -0.00177 0.01215 D75 0.02121 -0.00085 -0.00698 -0.02444 -0.03143 -0.01021 D76 -3.13785 -0.00057 -0.00395 -0.01636 -0.02032 3.12502 D77 -3.13164 -0.00004 0.00163 -0.00310 -0.00149 -3.13313 D78 -0.00752 0.00023 0.00467 0.00498 0.00962 0.00210 D79 -3.01994 0.00012 0.00435 0.00049 0.00484 -3.01510 D80 0.11921 0.00011 0.00470 -0.00023 0.00446 0.12367 D81 0.14036 -0.00018 0.00107 -0.00814 -0.00707 0.13329 D82 -3.00368 -0.00019 0.00142 -0.00886 -0.00744 -3.01112 D83 3.13812 0.00004 0.00133 0.00007 0.00141 3.13953 D84 0.00396 0.00005 0.00201 -0.00000 0.00201 0.00598 D85 -0.00104 0.00005 0.00098 0.00080 0.00178 0.00074 D86 -3.13519 0.00006 0.00166 0.00072 0.00238 -3.13281 D87 -3.13999 -0.00003 -0.00101 -0.00013 -0.00113 -3.14112 D88 0.00535 -0.00004 -0.00151 0.00002 -0.00149 0.00386 D89 -0.00079 -0.00004 -0.00066 -0.00083 -0.00149 -0.00228 D90 -3.13864 -0.00005 -0.00117 -0.00068 -0.00185 -3.14049 D91 0.00151 -0.00003 -0.00052 -0.00026 -0.00078 0.00073 D92 -3.13856 -0.00001 -0.00015 -0.00010 -0.00025 -3.13882 D93 3.13586 -0.00004 -0.00119 -0.00018 -0.00137 3.13448 D94 -0.00422 -0.00002 -0.00082 -0.00002 -0.00084 -0.00506 D95 -0.00019 -0.00001 -0.00027 -0.00025 -0.00052 -0.00071 D96 -3.14148 -0.00001 -0.00019 -0.00012 -0.00031 3.14140 D97 3.13989 -0.00002 -0.00064 -0.00041 -0.00105 3.13884 D98 -0.00140 -0.00002 -0.00056 -0.00027 -0.00083 -0.00224 D99 -0.00161 0.00002 0.00058 0.00022 0.00080 -0.00081 D100 3.13951 0.00002 0.00050 0.00025 0.00075 3.14027 D101 3.13968 0.00002 0.00051 0.00008 0.00059 3.14027 D102 -0.00238 0.00002 0.00043 0.00011 0.00054 -0.00184 D103 0.00210 0.00000 -0.00011 0.00033 0.00022 0.00231 D104 3.13994 0.00001 0.00039 0.00017 0.00057 3.14051 D105 -3.13903 0.00001 -0.00003 0.00030 0.00027 -3.13876 D106 -0.00119 0.00002 0.00047 0.00014 0.00062 -0.00057 Item Value Threshold Converged? Maximum Force 0.005314 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.196623 0.001800 NO RMS Displacement 0.033079 0.001200 NO Predicted change in Energy=-3.352804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093407 5.345298 7.712215 2 9 0 -0.415921 7.470623 1.411829 3 9 0 2.943992 10.169388 4.766860 4 8 0 2.643399 5.919057 5.015703 5 1 0 1.705575 5.720973 4.898139 6 7 0 5.316282 6.045156 1.695793 7 7 0 4.976173 8.111499 2.549632 8 7 0 4.766659 7.160780 3.502503 9 7 0 1.842095 7.732952 8.742993 10 7 0 0.006016 9.125351 16.002720 11 6 0 5.304351 7.393161 1.491124 12 6 0 4.973084 5.938498 2.969445 13 6 0 4.373946 7.518726 4.852946 14 6 0 2.844406 7.318804 5.105936 15 6 0 1.976693 8.115103 4.072552 16 6 0 1.136359 7.426568 3.187749 17 6 0 0.398255 8.159819 2.274115 18 6 0 0.423082 9.549271 2.225428 19 6 0 1.274260 10.255118 3.078891 20 6 0 2.020496 9.506473 3.951331 21 6 0 2.495424 7.836882 6.455581 22 6 0 2.142992 7.123916 7.577280 23 6 0 1.708554 5.509986 9.336539 24 6 0 1.604301 6.869228 9.728083 25 6 0 1.259864 7.335248 11.083031 26 6 0 1.155707 6.439777 12.158165 27 6 0 0.832850 6.895157 13.428506 28 6 0 0.607663 8.262462 13.640144 29 6 0 0.709292 9.166816 12.571420 30 6 0 1.034073 8.702407 11.306654 31 6 0 0.274433 8.736598 14.947456 32 1 0 5.544418 7.852643 0.544298 33 1 0 4.866514 5.027255 3.535287 34 1 0 1.067424 6.348020 3.163290 35 1 0 -0.252040 10.049444 1.534337 36 1 0 2.522659 8.912083 6.586979 37 1 0 1.555472 4.633300 9.947920 38 1 0 1.331763 5.381289 12.019675 39 1 0 0.756959 6.198491 14.253022 40 1 0 0.533946 10.222047 12.736094 41 1 0 1.112011 9.397096 10.481274 42 1 0 4.652278 8.556109 5.010868 43 1 0 4.915835 6.887129 5.557190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.106941 0.000000 3 F 5.715808 5.461555 0.000000 4 O 2.811204 4.975410 4.268207 0.000000 5 H 2.865410 4.440313 4.619449 0.965698 0.000000 6 N 6.861054 5.913607 5.662906 4.264036 4.837078 7 N 6.527976 5.547972 3.644278 4.041057 4.682618 8 N 5.306970 5.596969 3.737972 2.887886 3.659383 9 N 2.612767 7.675508 4.791663 4.221966 4.341613 10 N 9.347645 14.690482 11.660458 11.745240 11.738399 11 C 7.294236 5.721347 4.899916 4.655782 5.230215 12 C 5.580170 5.815063 5.024773 3.100803 3.800499 13 C 4.254418 5.898003 3.013003 2.362250 3.217789 14 C 3.354314 4.929423 2.872406 1.416982 1.973115 15 C 4.575215 3.635850 2.374409 2.481259 2.546950 16 C 5.071334 2.359112 3.644749 2.808055 2.481632 17 C 6.353582 1.371646 4.090590 4.192611 3.813470 18 C 7.111133 2.384670 3.632961 5.088604 4.841904 19 C 6.800370 3.659128 2.375836 4.942389 4.904505 20 C 5.609362 4.065696 1.399067 3.793475 3.914797 21 C 2.819351 5.835196 2.914374 2.402749 2.743458 22 C 1.784418 6.684388 4.220778 2.874677 3.055713 23 C 1.677397 8.435551 6.642161 4.439696 4.443413 24 C 2.573968 8.579223 6.107337 4.918239 4.965593 25 C 4.002136 9.816248 7.124792 6.382181 6.407607 26 C 4.673717 10.909464 8.469909 7.314310 7.316215 27 C 6.055332 12.095086 9.497453 8.660607 8.654913 28 C 6.771825 12.296602 9.371764 9.166065 9.169909 29 C 6.334954 11.343706 8.179865 8.448525 8.470281 30 C 5.031139 10.076078 6.969127 7.064916 7.099925 31 C 8.195016 13.612218 10.621863 10.591990 10.589190 32 H 8.341181 6.035246 5.473532 5.669932 6.183581 33 H 5.023744 6.195421 5.626224 2.815881 3.511431 34 H 4.769782 2.555028 4.549264 2.469644 1.951954 35 H 8.111491 2.586925 4.547331 6.128913 5.820917 36 H 3.764621 6.123336 2.251926 3.382557 3.701756 37 H 2.407217 9.208782 7.708414 5.211864 5.167771 38 H 4.374427 10.951992 8.839033 7.145993 7.139426 39 H 6.730244 12.957246 10.513725 9.432116 9.414974 40 H 7.173141 11.692371 8.325850 9.086801 9.114050 41 H 5.004787 9.396846 6.050382 6.656904 6.711006 42 H 4.914713 6.310151 2.362298 3.315065 4.090692 43 H 3.871366 6.778799 3.909732 2.528703 3.478511 6 7 8 9 10 6 N 0.000000 7 N 2.261523 0.000000 8 N 2.193377 1.362250 0.000000 9 N 8.036272 6.951508 6.028531 0.000000 10 N 15.568388 14.377619 13.519567 7.616666 0.000000 11 C 1.363506 1.320663 2.094937 8.043151 15.545393 12 C 1.323386 2.213184 1.349346 6.808599 14.307133 13 C 3.609296 2.453428 1.451221 4.646357 12.082116 14 C 4.400162 3.421620 2.508191 3.795304 11.404384 15 C 4.592006 3.363953 3.003265 4.687982 12.133964 16 C 4.648224 3.952276 3.653600 5.608269 12.976403 17 C 5.384538 4.586456 4.646501 6.641782 13.768104 18 C 6.041750 4.785701 5.118835 6.913123 13.790120 19 C 5.997890 4.310380 4.685214 6.226220 13.034960 20 C 5.284920 3.556226 3.639387 5.112458 12.224539 21 C 5.815764 4.635296 3.786330 2.381154 9.950134 22 C 6.769445 5.854868 4.846524 1.349204 8.919667 23 C 8.466588 7.969147 6.790663 2.304713 7.772224 24 C 8.886821 8.027635 6.988802 1.331528 6.856798 25 C 10.307235 9.339829 8.354187 2.443959 5.383303 26 C 11.266203 10.474470 9.406343 3.715754 4.828531 27 C 12.588892 11.704550 10.680399 4.865645 3.504854 28 C 13.029008 11.920827 11.012843 5.078020 2.586180 29 C 12.216725 10.943318 10.135663 4.242176 3.502875 30 C 10.852048 9.621578 8.787126 2.857464 4.825849 31 C 14.431586 13.274153 12.395573 6.477672 1.156183 32 H 2.155225 2.100303 3.136011 8.996673 16.469866 33 H 2.149919 3.239769 2.136112 6.602130 13.994847 34 H 4.505338 4.331830 3.802629 5.800969 13.179193 35 H 6.860510 5.667509 6.115995 7.855970 14.500161 36 H 6.320388 4.791747 4.197212 2.549885 9.748597 37 H 9.177943 8.861926 7.631729 3.337940 7.696749 38 H 11.086012 10.507972 9.354534 4.065391 5.624967 39 H 13.360200 12.586926 11.514224 5.821728 3.491686 40 H 12.735988 11.311578 10.608789 4.883820 3.486015 41 H 10.300295 8.916022 8.189066 2.514760 5.637680 42 H 4.211354 2.521957 2.057957 4.743783 11.947075 43 H 3.972363 3.247788 2.078191 4.506954 11.756915 11 12 13 14 15 11 C 0.000000 12 C 2.100289 0.000000 13 C 3.490453 2.530546 0.000000 14 C 4.373068 3.316792 1.563159 0.000000 15 C 4.272971 3.864300 2.590657 1.566812 0.000000 16 C 4.500201 4.120979 3.641888 2.570696 1.401113 17 C 5.026989 5.132914 4.781996 3.835384 2.393291 18 C 5.386539 5.856087 5.161036 4.374370 2.807564 19 C 5.191670 5.685639 4.499242 3.898232 2.461797 20 C 4.615454 4.734166 3.209794 2.607266 1.397328 21 C 5.721258 4.679295 2.489681 1.487191 2.454652 22 C 6.863525 5.535953 3.543308 2.576336 3.645987 23 C 8.833269 7.168031 5.589451 4.739197 5.879463 24 C 9.045019 7.608820 5.644444 4.806686 5.803095 25 C 10.409894 9.031566 6.967434 6.183584 7.090051 26 C 11.485031 9.962741 8.055273 7.304678 8.298064 27 C 12.757092 11.289317 9.298840 8.572689 9.504236 28 C 13.054242 11.761017 9.589206 8.872779 9.666166 29 C 12.125732 10.990900 8.701766 7.981686 8.656972 30 C 10.783971 9.626217 7.362486 6.606101 7.318858 31 C 14.428367 13.167362 10.963045 10.269879 11.024857 32 H 1.079461 3.141928 4.477270 5.327625 5.024553 33 H 3.157184 1.077914 2.861167 3.436140 4.263159 34 H 4.673330 3.931853 3.893402 2.806058 2.185431 35 H 6.158830 6.801568 6.230365 5.459001 3.892488 36 H 6.001056 5.285201 2.894060 2.198988 2.693622 37 H 9.653410 7.879260 6.498327 5.684901 6.842538 38 H 11.431512 9.771201 8.073755 7.337700 8.428905 39 H 13.600443 12.048337 10.158103 9.448901 10.430874 40 H 12.538289 11.551717 9.175923 8.484477 9.032036 41 H 10.119993 9.126738 6.771010 6.017869 6.592640 42 H 3.763807 3.334998 1.085620 2.192798 2.869439 43 H 4.115812 2.756738 1.090192 2.163514 3.514346 16 17 18 19 20 16 C 0.000000 17 C 1.384623 0.000000 18 C 2.437354 1.390527 0.000000 19 C 2.834001 2.409424 1.396825 0.000000 20 C 2.385532 2.694104 2.352085 1.370580 0.000000 21 C 3.562884 4.689037 5.012092 4.329105 3.047024 22 C 4.513635 5.678095 6.122317 5.549291 4.340402 23 C 6.465935 7.656130 8.278656 7.865307 6.713395 24 C 6.580697 7.660405 8.054051 7.468932 6.363894 25 C 7.896776 8.889279 9.168382 8.520101 7.493592 26 C 9.024550 10.061149 10.433837 9.849066 8.803670 27 C 10.259026 11.234263 11.520467 10.890303 9.901833 28 C 10.499086 11.368421 11.488502 10.768245 9.869992 29 C 9.553227 10.351100 10.357014 9.571401 8.725856 30 C 8.219176 9.071131 9.141069 8.376437 7.464605 31 C 11.863803 12.687063 12.748824 12.007015 11.160475 32 H 5.157553 5.437796 5.650914 5.516367 5.173109 33 H 4.448768 5.600790 6.473673 6.359492 5.323186 34 H 1.081026 2.126272 3.397465 3.913480 3.391929 35 H 3.397190 2.130924 1.087920 2.181179 3.361711 36 H 3.960221 4.866188 4.882352 3.958400 2.748110 37 H 7.326522 8.524246 9.224206 8.880737 7.741004 38 H 9.067761 10.176817 10.682933 10.183082 9.087886 39 H 11.139677 12.143710 12.490085 11.898952 10.893306 40 H 9.967371 10.664154 10.532758 9.685594 8.938340 41 H 7.555070 8.330532 8.285938 7.453711 6.593744 42 H 4.118411 5.073812 5.160537 4.246196 2.992004 43 H 4.493293 5.727726 6.194551 5.544943 4.221698 21 22 23 24 25 21 C 0.000000 22 C 1.375041 0.000000 23 C 3.785965 2.426622 0.000000 24 C 3.526999 2.231817 1.418349 0.000000 25 C 4.815759 3.621445 2.565762 1.473667 0.000000 26 C 6.022143 4.735745 3.021874 2.508179 1.403079 27 C 7.229984 6.000470 4.407919 3.780071 2.424309 28 C 7.440611 6.357030 5.225810 4.270668 2.797127 29 C 6.508646 5.583043 4.983511 3.763577 2.423443 30 C 5.139804 4.198758 3.811538 2.485475 1.403607 31 C 8.823504 7.772500 6.629488 5.700655 4.227131 32 H 6.651307 7.846246 9.874482 10.041590 11.388151 33 H 4.695124 5.305777 6.622709 7.237792 8.677741 34 H 3.885239 4.608923 6.262775 6.607300 7.983355 35 H 6.054968 7.128258 9.237151 8.983165 10.041428 36 H 1.083542 2.079035 4.449394 3.857871 4.929051 37 H 4.831448 3.488307 1.079723 2.247241 2.945570 38 H 6.192188 4.840425 2.712518 2.745840 2.168047 39 H 8.155163 6.880627 5.054837 4.652199 3.404993 40 H 6.998660 6.229029 5.927916 4.629814 3.404876 41 H 4.533685 3.829288 4.095839 2.683236 2.152949 42 H 2.693789 3.864474 6.054403 5.864115 7.061879 43 H 2.750914 3.438821 5.144575 5.325686 6.640922 26 27 28 29 30 26 C 0.000000 27 C 1.387579 0.000000 28 C 2.412218 1.401792 0.000000 29 C 2.794067 2.431109 1.403693 0.000000 30 C 2.420612 2.794440 2.412582 1.385926 0.000000 31 C 3.719164 2.451519 1.430005 2.453515 3.719363 32 H 12.495554 13.752034 14.001452 13.029089 11.700155 33 H 9.493120 10.845980 11.432957 10.773586 9.412146 34 H 8.995776 10.282463 10.660250 9.827858 8.476947 35 H 11.308279 12.353047 12.267149 11.113974 9.948205 36 H 6.246516 7.330070 7.337325 6.258332 4.953300 37 H 2.882421 4.213390 5.263238 5.305802 4.321533 38 H 1.081929 2.127326 3.383991 3.875836 3.409816 39 H 2.146077 1.082096 2.158214 3.411893 3.876529 40 H 3.876359 3.411301 2.159332 1.082301 2.145398 41 H 3.399942 3.876055 3.394144 2.141010 1.081628 42 H 8.233390 9.391667 9.534649 8.548804 7.262901 43 H 7.609964 8.867268 9.262074 8.490665 7.170749 31 32 33 34 35 31 C 0.000000 32 H 15.362457 0.000000 33 H 12.848504 4.169938 0.000000 34 H 12.049926 5.400601 4.039293 0.000000 35 H 13.487495 6.277343 7.444849 4.253823 0.000000 36 H 8.659266 6.838672 5.467941 4.518161 5.875520 37 H 6.593442 10.709994 7.227729 7.014960 10.168093 38 H 4.576893 12.471501 9.198079 8.912912 11.586304 39 H 2.675268 14.614551 11.538202 11.095085 13.327149 40 H 2.676571 13.392490 11.419801 10.340757 11.230624 41 H 4.591794 10.989771 9.024330 7.927909 9.073802 42 H 10.859737 4.608799 3.830933 4.597867 6.194244 43 H 10.636740 5.143581 2.747664 4.564172 7.272587 36 37 38 39 40 36 H 0.000000 37 H 5.526243 0.000000 38 H 6.587786 2.213979 0.000000 39 H 8.321628 4.649876 2.446642 0.000000 40 H 6.594133 6.328627 4.958095 4.305788 0.000000 41 H 4.170215 4.814029 4.306004 4.958147 2.469598 42 H 2.673223 7.025178 8.380255 10.302878 8.911516 43 H 3.299727 5.970787 7.541673 9.663745 9.047612 41 42 43 41 H 0.000000 42 H 6.570091 0.000000 43 H 6.709367 1.775788 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): 0.3068497 0.0579621 0.0547656 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 2788.3404257178 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-35447.chk" B after Tr= -0.019892 0.004121 0.000177 Rot= 1.000000 0.000002 0.000157 0.000752 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= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3436. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2173 453. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3353 1782. Error on total polarization charges = 0.02571 SCF Done: E(RB3LYP) = -1755.13444381 A.U. after 16 cycles NFock= 16 Conv=0.19D-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 0.001510202 -0.000874484 -0.000145911 2 9 0.000474466 0.000354794 0.000439742 3 9 0.000018949 0.000016230 0.000770005 4 8 -0.000162604 -0.000569068 0.000065675 5 1 0.000006141 0.000074501 -0.000430080 6 7 0.000140045 0.000318392 0.000766793 7 7 0.000672212 -0.000307332 -0.000044877 8 7 -0.000417950 -0.000092665 0.000864315 9 7 0.000371988 -0.000055129 0.000425642 10 7 0.000011705 -0.000235544 -0.000132101 11 6 -0.000567622 0.000197321 -0.000696036 12 6 0.000197401 -0.000345332 -0.000482859 13 6 0.000053577 0.000102844 -0.000678088 14 6 0.000603033 0.001123471 -0.000720167 15 6 -0.000179475 -0.000863096 0.000024711 16 6 -0.000029812 0.000145491 0.000430899 17 6 -0.000319456 -0.000493134 -0.000100064 18 6 0.000081594 0.001002393 -0.000059347 19 6 0.000058371 -0.001826162 0.000195596 20 6 -0.000356437 0.000835790 -0.000747818 21 6 -0.000635952 0.000295399 0.000658820 22 6 -0.001065587 0.000821087 -0.000085201 23 6 -0.001372445 0.000162550 0.000149091 24 6 0.000848310 0.000091146 -0.000578786 25 6 0.000160770 -0.000333413 -0.000027631 26 6 -0.000126575 0.000200794 0.000166667 27 6 0.000097770 -0.000119471 -0.000395387 28 6 -0.000079661 0.000013522 0.000239878 29 6 0.000054903 -0.000194474 -0.000232000 30 6 -0.000143706 0.000372894 0.000314199 31 6 0.000034154 0.000384796 0.000015654 32 1 0.000045107 0.000047511 -0.000028040 33 1 -0.000027941 -0.000088172 0.000063814 34 1 0.000041621 -0.000161457 -0.000128884 35 1 0.000096974 0.000102244 0.000098920 36 1 0.000085602 0.000139917 -0.000067850 37 1 -0.000043060 0.000070166 0.000049141 38 1 0.000021761 -0.000109106 -0.000006051 39 1 0.000000871 -0.000054533 0.000033079 40 1 -0.000003211 0.000074797 0.000018127 41 1 0.000034973 -0.000038411 -0.000008984 42 1 -0.000033039 -0.000069909 0.000058574 43 1 -0.000157967 -0.000117161 -0.000053179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826162 RMS 0.000442157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001114219 RMS 0.000272403 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= -2.93D-04 DEPred=-3.35D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.2426D-01 4.0481D-01 Trust test= 8.75D-01 RLast= 1.35D-01 DXMaxT set to 4.05D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00707 0.01008 0.01056 0.01088 Eigenvalues --- 0.01336 0.01375 0.01510 0.01608 0.01662 Eigenvalues --- 0.01691 0.01744 0.01758 0.01772 0.01969 Eigenvalues --- 0.02049 0.02055 0.02096 0.02113 0.02115 Eigenvalues --- 0.02121 0.02152 0.02156 0.02157 0.02188 Eigenvalues --- 0.02191 0.02192 0.02213 0.02258 0.02281 Eigenvalues --- 0.02297 0.02384 0.02440 0.02479 0.02493 Eigenvalues --- 0.02832 0.03411 0.04785 0.05443 0.06730 Eigenvalues --- 0.06856 0.07467 0.09441 0.12047 0.12845 Eigenvalues --- 0.15937 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16020 0.16044 Eigenvalues --- 0.16184 0.17344 0.19499 0.21991 0.22008 Eigenvalues --- 0.22231 0.22927 0.23204 0.23564 0.23673 Eigenvalues --- 0.23757 0.23923 0.24483 0.24888 0.24984 Eigenvalues --- 0.24987 0.24995 0.25000 0.25000 0.25022 Eigenvalues --- 0.25459 0.26452 0.26966 0.27768 0.31965 Eigenvalues --- 0.33464 0.34596 0.34885 0.35098 0.35168 Eigenvalues --- 0.35245 0.35501 0.35536 0.35552 0.35694 Eigenvalues --- 0.35718 0.36014 0.36032 0.36124 0.36427 Eigenvalues --- 0.38668 0.40828 0.41003 0.41430 0.42030 Eigenvalues --- 0.42194 0.43255 0.44001 0.45139 0.45237 Eigenvalues --- 0.45577 0.46000 0.46427 0.46646 0.47539 Eigenvalues --- 0.47992 0.48635 0.49714 0.50531 0.52103 Eigenvalues --- 0.52741 0.53466 0.53957 0.54234 0.54892 Eigenvalues --- 0.58956 0.62478 1.30699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.51182629D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.73466 0.26534 Iteration 1 RMS(Cart)= 0.00943906 RMS(Int)= 0.00004199 Iteration 2 RMS(Cart)= 0.00009227 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37206 0.00070 -0.00103 0.00397 0.00294 3.37500 R2 3.16982 0.00036 -0.00174 0.00375 0.00201 3.17183 R3 2.59204 -0.00074 0.00099 -0.00264 -0.00165 2.59038 R4 2.64385 0.00047 0.00023 0.00098 0.00121 2.64506 R5 1.82491 0.00003 0.00001 0.00008 0.00009 1.82500 R6 2.67771 0.00054 -0.00056 0.00189 0.00133 2.67904 R7 2.57665 0.00000 0.00013 -0.00030 -0.00017 2.57649 R8 2.50084 -0.00026 0.00007 -0.00025 -0.00018 2.50065 R9 2.57428 0.00026 -0.00053 0.00155 0.00102 2.57530 R10 2.49569 -0.00006 0.00004 -0.00012 -0.00009 2.49560 R11 2.54989 0.00025 -0.00028 0.00076 0.00048 2.55037 R12 2.74241 -0.00034 0.00044 -0.00146 -0.00103 2.74138 R13 2.54963 -0.00022 0.00016 -0.00042 -0.00026 2.54937 R14 2.51622 -0.00057 -0.00010 -0.00093 -0.00102 2.51520 R15 2.18487 -0.00020 0.00014 -0.00039 -0.00025 2.18462 R16 2.03989 0.00005 -0.00027 0.00067 0.00041 2.04029 R17 2.03696 0.00011 -0.00017 0.00056 0.00038 2.03735 R18 2.95394 -0.00009 0.00043 -0.00108 -0.00065 2.95329 R19 2.05152 -0.00007 -0.00022 0.00043 0.00021 2.05173 R20 2.06016 -0.00004 -0.00028 0.00045 0.00017 2.06034 R21 2.96084 -0.00101 0.00158 -0.00593 -0.00435 2.95649 R22 2.81038 0.00063 -0.00006 0.00181 0.00175 2.81214 R23 2.64772 -0.00032 -0.00041 0.00032 -0.00009 2.64763 R24 2.64057 -0.00025 0.00102 -0.00210 -0.00108 2.63949 R25 2.61656 0.00006 -0.00039 0.00092 0.00053 2.61708 R26 2.04284 0.00016 -0.00016 0.00067 0.00052 2.04336 R27 2.62771 0.00033 0.00004 0.00032 0.00036 2.62807 R28 2.63962 -0.00079 0.00107 -0.00278 -0.00171 2.63791 R29 2.05587 -0.00008 -0.00008 0.00005 -0.00003 2.05584 R30 2.59002 -0.00111 0.00064 -0.00262 -0.00198 2.58804 R31 2.59845 -0.00035 -0.00010 -0.00060 -0.00070 2.59775 R32 2.04760 0.00013 -0.00017 0.00032 0.00016 2.04775 R33 2.68029 -0.00013 0.00056 -0.00087 -0.00031 2.67999 R34 2.04038 -0.00002 -0.00009 0.00015 0.00006 2.04044 R35 2.78483 -0.00003 0.00007 -0.00025 -0.00019 2.78464 R36 2.65143 -0.00010 0.00015 -0.00047 -0.00032 2.65112 R37 2.65243 0.00027 0.00004 0.00037 0.00041 2.65284 R38 2.62214 -0.00024 0.00001 -0.00039 -0.00037 2.62177 R39 2.04455 0.00011 -0.00034 0.00088 0.00054 2.04509 R40 2.64900 0.00016 0.00003 0.00018 0.00021 2.64921 R41 2.04487 0.00006 -0.00024 0.00059 0.00035 2.04521 R42 2.65260 -0.00002 0.00013 -0.00027 -0.00014 2.65245 R43 2.70232 -0.00007 -0.00017 0.00022 0.00006 2.70237 R44 2.61902 -0.00024 -0.00011 -0.00016 -0.00027 2.61875 R45 2.04525 0.00008 -0.00023 0.00060 0.00037 2.04563 R46 2.04398 -0.00001 -0.00017 0.00029 0.00012 2.04411 A1 1.55253 -0.00043 0.00038 -0.00164 -0.00128 1.55125 A2 1.92638 -0.00011 0.00026 -0.00103 -0.00077 1.92561 A3 1.79453 0.00046 -0.00147 0.00456 0.00309 1.79762 A4 1.79184 0.00031 -0.00158 0.00458 0.00301 1.79484 A5 1.90956 -0.00023 0.00094 -0.00253 -0.00159 1.90797 A6 2.11810 0.00012 0.00002 0.00028 0.00030 2.11840 A7 2.25549 0.00011 -0.00095 0.00225 0.00129 2.25679 A8 1.96733 -0.00017 -0.00001 -0.00059 -0.00062 1.96670 A9 2.00381 -0.00041 0.00179 -0.00540 -0.00362 2.00019 A10 2.15380 0.00023 -0.00089 0.00278 0.00189 2.15569 A11 2.12558 0.00018 -0.00091 0.00261 0.00169 2.12727 A12 1.92503 -0.00013 0.00032 -0.00120 -0.00089 1.92414 A13 2.21303 0.00008 -0.00009 0.00056 0.00047 2.21350 A14 2.14512 0.00005 -0.00023 0.00065 0.00042 2.14554 A15 1.96476 0.00013 -0.00041 0.00106 0.00065 1.96541 A16 1.87725 0.00012 0.00107 -0.00035 0.00072 1.87797 A17 1.90045 -0.00014 -0.00156 0.00169 0.00014 1.90059 A18 1.92787 -0.00001 0.00131 -0.00198 -0.00067 1.92720 A19 1.88360 -0.00018 -0.00031 -0.00106 -0.00136 1.88223 A20 1.90943 0.00007 -0.00016 0.00072 0.00055 1.90998 A21 1.82848 -0.00043 -0.00122 0.00152 0.00030 1.82878 A22 1.96220 -0.00010 -0.00093 -0.00051 -0.00144 1.96076 A23 1.94833 0.00051 0.00034 0.00061 0.00095 1.94927 A24 1.94997 0.00059 0.00138 -0.00123 0.00015 1.95012 A25 1.90915 0.00013 -0.00029 0.00167 0.00139 1.91054 A26 1.86664 -0.00065 0.00071 -0.00192 -0.00120 1.86543 A27 2.09313 0.00071 -0.00245 0.00530 0.00285 2.09598 A28 2.14828 -0.00095 0.00313 -0.00694 -0.00380 2.14448 A29 2.04131 0.00024 -0.00061 0.00153 0.00092 2.04223 A30 2.06709 -0.00030 -0.00012 -0.00047 -0.00059 2.06650 A31 2.14460 0.00021 -0.00058 0.00132 0.00074 2.14534 A32 2.07080 0.00009 0.00078 -0.00110 -0.00033 2.07048 A33 2.05459 -0.00004 -0.00040 0.00042 0.00002 2.05461 A34 2.08364 0.00001 0.00038 -0.00094 -0.00057 2.08307 A35 2.14450 0.00003 0.00003 0.00058 0.00061 2.14511 A36 2.08796 -0.00042 0.00174 -0.00427 -0.00253 2.08543 A37 2.06072 0.00036 -0.00120 0.00348 0.00228 2.06300 A38 2.13407 0.00005 -0.00053 0.00076 0.00023 2.13430 A39 2.03163 0.00067 -0.00311 0.00690 0.00379 2.03542 A40 2.02854 -0.00027 0.00049 -0.00129 -0.00080 2.02774 A41 2.06193 0.00050 -0.00275 0.00594 0.00318 2.06511 A42 2.19204 -0.00022 0.00216 -0.00430 -0.00214 2.18990 A43 2.23932 0.00021 0.00074 -0.00146 -0.00072 2.23860 A44 2.03737 -0.00021 -0.00014 0.00005 -0.00010 2.03728 A45 2.00648 0.00000 -0.00061 0.00141 0.00080 2.00729 A46 1.95887 0.00024 -0.00006 0.00090 0.00082 1.95969 A47 2.19645 -0.00008 0.00045 -0.00148 -0.00102 2.19544 A48 2.12695 -0.00017 -0.00058 0.00043 -0.00015 2.12680 A49 1.95873 0.00004 0.00023 -0.00015 0.00006 1.95879 A50 2.09570 0.00008 -0.00038 0.00116 0.00078 2.09648 A51 2.22860 -0.00010 0.00018 -0.00088 -0.00069 2.22791 A52 1.98699 0.00035 -0.00050 0.00183 0.00132 1.98831 A53 2.11394 -0.00017 0.00056 -0.00144 -0.00088 2.11307 A54 2.18224 -0.00018 -0.00008 -0.00041 -0.00049 2.18175 A55 2.11772 0.00003 -0.00050 0.00103 0.00053 2.11825 A56 2.08530 0.00001 0.00010 -0.00020 -0.00010 2.08520 A57 2.08016 -0.00004 0.00040 -0.00082 -0.00042 2.07974 A58 2.10522 -0.00001 -0.00021 0.00033 0.00012 2.10534 A59 2.11090 0.00001 0.00024 -0.00036 -0.00012 2.11079 A60 2.06704 -0.00000 -0.00003 0.00003 -0.00000 2.06704 A61 2.08945 0.00008 -0.00034 0.00088 0.00054 2.08998 A62 2.09742 -0.00006 -0.00010 -0.00002 -0.00012 2.09729 A63 2.09632 -0.00002 0.00044 -0.00085 -0.00042 2.09591 A64 2.09652 -0.00007 0.00064 -0.00139 -0.00076 2.09576 A65 2.09308 0.00010 -0.00024 0.00069 0.00045 2.09353 A66 2.09358 -0.00003 -0.00040 0.00070 0.00031 2.09389 A67 2.08965 0.00001 -0.00041 0.00080 0.00039 2.09004 A68 2.09507 -0.00001 0.00046 -0.00091 -0.00045 2.09462 A69 2.09847 -0.00000 -0.00005 0.00011 0.00006 2.09852 A70 2.10537 0.00002 -0.00008 0.00022 0.00013 2.10551 A71 2.08566 -0.00005 0.00050 -0.00117 -0.00067 2.08499 A72 2.09215 0.00003 -0.00042 0.00096 0.00054 2.09269 A73 3.14644 -0.00037 -0.00100 -0.00922 -0.01022 3.13622 A74 3.14303 -0.00009 -0.00063 -0.00205 -0.00268 3.14035 D1 -0.02300 0.00073 0.00928 0.01198 0.02126 -0.00175 D2 3.07299 0.00033 0.00520 0.00825 0.01345 3.08643 D3 0.01812 -0.00073 -0.00957 -0.01152 -0.02108 -0.00296 D4 -3.14055 -0.00020 -0.00231 -0.00402 -0.00629 3.13634 D5 -2.84937 0.00017 -0.00100 0.01614 0.01514 -2.83422 D6 -0.72836 0.00056 -0.00062 0.01534 0.01471 -0.71364 D7 1.36944 0.00001 -0.00011 0.01294 0.01282 1.38227 D8 -0.00183 0.00027 0.00235 0.00279 0.00513 0.00330 D9 3.13721 -0.00006 -0.00023 -0.00151 -0.00174 3.13547 D10 -0.00082 -0.00011 -0.00074 -0.00106 -0.00180 -0.00262 D11 -3.13896 -0.00011 0.00015 -0.00314 -0.00299 3.14123 D12 -0.00388 0.00023 0.00224 0.00238 0.00463 0.00075 D13 -3.13843 0.00018 0.00096 0.00315 0.00413 -3.13431 D14 0.00357 -0.00031 -0.00288 -0.00324 -0.00611 -0.00254 D15 -3.13552 0.00001 -0.00035 0.00098 0.00063 -3.13488 D16 0.00306 -0.00007 -0.00096 -0.00084 -0.00180 0.00126 D17 3.14137 -0.00007 -0.00181 0.00114 -0.00066 3.14070 D18 3.13690 -0.00002 0.00045 -0.00171 -0.00125 3.13564 D19 -0.00799 -0.00002 -0.00040 0.00028 -0.00012 -0.00810 D20 1.76634 0.00016 0.00362 -0.00531 -0.00168 1.76466 D21 -0.36137 0.00000 0.00150 -0.00325 -0.00175 -0.36311 D22 -2.42886 -0.00007 0.00194 -0.00483 -0.00289 -2.43174 D23 -1.36668 0.00010 0.00207 -0.00435 -0.00228 -1.36896 D24 2.78880 -0.00005 -0.00006 -0.00228 -0.00235 2.78645 D25 0.72131 -0.00013 0.00038 -0.00387 -0.00349 0.71782 D26 0.02164 -0.00052 -0.00631 -0.00905 -0.01537 0.00627 D27 -3.07643 -0.00015 -0.00245 -0.00543 -0.00788 -3.08431 D28 -0.00794 -0.00003 -0.00101 0.00028 -0.00073 -0.00867 D29 3.13974 0.00014 0.00182 0.00284 0.00466 -3.13879 D30 1.15294 -0.00039 -0.01003 0.00114 -0.00889 1.14406 D31 -0.97608 -0.00032 -0.00889 0.00148 -0.00741 -0.98349 D32 -3.03947 0.00004 -0.01045 0.00354 -0.00690 -3.04637 D33 -3.03147 -0.00015 -0.00802 0.00002 -0.00800 -3.03947 D34 1.12269 -0.00008 -0.00688 0.00036 -0.00652 1.11616 D35 -0.94070 0.00028 -0.00843 0.00242 -0.00602 -0.94671 D36 -0.94480 -0.00018 -0.00764 -0.00091 -0.00855 -0.95334 D37 -3.07382 -0.00011 -0.00650 -0.00057 -0.00707 -3.08089 D38 1.14598 0.00025 -0.00805 0.00149 -0.00656 1.13941 D39 -0.01184 -0.00006 0.00121 -0.00128 -0.00007 -0.01191 D40 -3.11950 -0.00020 -0.00169 0.00256 0.00087 -3.11863 D41 2.03832 -0.00028 -0.00003 -0.00051 -0.00054 2.03777 D42 -1.06935 -0.00042 -0.00294 0.00333 0.00040 -1.06895 D43 -2.15626 -0.00019 0.00088 -0.00040 0.00048 -2.15578 D44 1.01926 -0.00033 -0.00203 0.00345 0.00142 1.02068 D45 0.10964 0.00018 0.00120 0.00784 0.00905 0.11869 D46 -3.03722 0.00011 -0.00081 0.00802 0.00721 -3.03001 D47 -1.90583 0.00033 0.00267 0.00462 0.00728 -1.89855 D48 1.23050 0.00026 0.00065 0.00479 0.00544 1.23594 D49 2.26267 -0.00007 0.00074 0.00629 0.00703 2.26969 D50 -0.88419 -0.00014 -0.00127 0.00646 0.00519 -0.87901 D51 -3.12510 0.00000 -0.00109 0.00194 0.00084 -3.12426 D52 -0.02426 -0.00011 0.00137 -0.00527 -0.00391 -0.02816 D53 -0.01540 0.00011 0.00169 -0.00184 -0.00014 -0.01553 D54 3.08545 -0.00001 0.00416 -0.00905 -0.00489 3.08056 D55 0.05472 -0.00036 0.00373 -0.01247 -0.00875 0.04596 D56 -3.12701 0.00005 0.00068 -0.00153 -0.00086 -3.12787 D57 -3.05389 -0.00050 0.00093 -0.00881 -0.00788 -3.06177 D58 0.04757 -0.00010 -0.00212 0.00213 0.00002 0.04759 D59 3.13764 -0.00009 -0.00073 -0.00068 -0.00141 3.13624 D60 -0.03658 -0.00003 -0.00040 0.00133 0.00094 -0.03565 D61 0.03505 0.00002 -0.00306 0.00617 0.00311 0.03816 D62 -3.13918 0.00008 -0.00273 0.00818 0.00545 -3.13373 D63 -3.11464 -0.00002 -0.00023 0.00084 0.00061 -3.11403 D64 0.05775 0.00005 -0.00054 0.00189 0.00135 0.05909 D65 0.06011 -0.00009 -0.00056 -0.00123 -0.00178 0.05833 D66 -3.05069 -0.00001 -0.00086 -0.00018 -0.00104 -3.05174 D67 -0.02850 0.00010 0.00023 0.00137 0.00160 -0.02690 D68 3.08096 0.00003 0.00055 0.00032 0.00087 3.08182 D69 3.07563 0.00039 -0.00188 0.00910 0.00722 3.08285 D70 -0.02513 -0.00000 0.00114 -0.00188 -0.00074 -0.02588 D71 0.05666 0.00030 0.00292 0.00229 0.00520 0.06187 D72 -3.13463 -0.00012 -0.00151 -0.00177 -0.00329 -3.13792 D73 -3.07974 0.00037 0.00490 0.00212 0.00702 -3.07272 D74 0.01215 -0.00005 0.00047 -0.00194 -0.00147 0.01068 D75 -0.01021 0.00061 0.00834 0.00918 0.01753 0.00732 D76 3.12502 0.00043 0.00539 0.00650 0.01189 3.13691 D77 -3.13313 0.00002 0.00039 0.00095 0.00136 -3.13177 D78 0.00210 -0.00016 -0.00255 -0.00173 -0.00428 -0.00218 D79 -3.01510 -0.00015 -0.00128 -0.00514 -0.00643 -3.02153 D80 0.12367 -0.00011 -0.00118 -0.00417 -0.00535 0.11832 D81 0.13329 0.00004 0.00188 -0.00229 -0.00042 0.13287 D82 -3.01112 0.00007 0.00198 -0.00132 0.00066 -3.01046 D83 3.13953 0.00002 -0.00037 0.00156 0.00119 3.14072 D84 0.00598 0.00002 -0.00053 0.00185 0.00132 0.00730 D85 0.00074 -0.00001 -0.00047 0.00059 0.00012 0.00086 D86 -3.13281 -0.00001 -0.00063 0.00088 0.00025 -3.13256 D87 -3.14112 -0.00002 0.00030 -0.00140 -0.00110 3.14097 D88 0.00386 -0.00003 0.00039 -0.00193 -0.00153 0.00233 D89 -0.00228 0.00001 0.00040 -0.00044 -0.00005 -0.00233 D90 -3.14049 -0.00000 0.00049 -0.00097 -0.00048 -3.14096 D91 0.00073 0.00000 0.00021 -0.00027 -0.00007 0.00067 D92 -3.13882 0.00000 0.00007 -0.00009 -0.00002 -3.13883 D93 3.13448 0.00000 0.00036 -0.00056 -0.00019 3.13429 D94 -0.00506 0.00000 0.00022 -0.00037 -0.00015 -0.00521 D95 -0.00071 0.00000 0.00014 -0.00019 -0.00005 -0.00076 D96 3.14140 -0.00000 0.00008 -0.00025 -0.00017 3.14123 D97 3.13884 0.00000 0.00028 -0.00038 -0.00010 3.13874 D98 -0.00224 0.00000 0.00022 -0.00044 -0.00022 -0.00245 D99 -0.00081 -0.00000 -0.00021 0.00034 0.00012 -0.00069 D100 3.14027 0.00000 -0.00020 0.00043 0.00023 3.14050 D101 3.14027 0.00000 -0.00016 0.00040 0.00024 3.14051 D102 -0.00184 0.00001 -0.00014 0.00049 0.00035 -0.00149 D103 0.00231 -0.00000 -0.00006 -0.00001 -0.00007 0.00224 D104 3.14051 0.00001 -0.00015 0.00051 0.00036 3.14086 D105 -3.13876 -0.00001 -0.00007 -0.00011 -0.00018 -3.13895 D106 -0.00057 0.00000 -0.00016 0.00041 0.00025 -0.00032 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.060235 0.001800 NO RMS Displacement 0.009453 0.001200 NO Predicted change in Energy=-7.591721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.125282 5.346194 7.717181 2 9 0 -0.419058 7.478136 1.413617 3 9 0 2.938112 10.166842 4.780210 4 8 0 2.643875 5.921695 5.013502 5 1 0 1.707492 5.724136 4.883786 6 7 0 5.318930 6.033531 1.702626 7 7 0 4.970893 8.101822 2.541191 8 7 0 4.765874 7.157688 3.502321 9 7 0 1.851265 7.734779 8.744992 10 7 0 -0.011211 9.113078 16.001504 11 6 0 5.297148 7.379293 1.485001 12 6 0 4.978671 5.932684 2.977438 13 6 0 4.372191 7.524436 4.849531 14 6 0 2.843692 7.322251 5.104881 15 6 0 1.974230 8.115570 4.074169 16 6 0 1.132920 7.428787 3.189006 17 6 0 0.394545 8.164601 2.277232 18 6 0 0.420734 9.554267 2.229944 19 6 0 1.272772 10.254929 3.085338 20 6 0 2.019468 9.506584 3.955993 21 6 0 2.493647 7.840690 6.455135 22 6 0 2.150783 7.126603 7.578632 23 6 0 1.716126 5.510986 9.336647 24 6 0 1.614103 6.870094 9.728659 25 6 0 1.265447 7.335439 11.082652 26 6 0 1.153893 6.439615 12.156530 27 6 0 0.825756 6.894683 13.425413 28 6 0 0.602491 8.262309 13.637744 29 6 0 0.711687 9.166987 12.570140 30 6 0 1.041621 8.703077 11.306682 31 6 0 0.263584 8.736056 14.943771 32 1 0 5.533806 7.833327 0.534451 33 1 0 4.877583 5.024374 3.549356 34 1 0 1.066135 6.349959 3.159406 35 1 0 -0.253182 10.057999 1.540289 36 1 0 2.513512 8.916396 6.584377 37 1 0 1.561498 4.634733 9.948313 38 1 0 1.328439 5.380579 12.018092 39 1 0 0.744188 6.197338 14.249054 40 1 0 0.538073 10.222665 12.735078 41 1 0 1.125766 9.398017 10.482037 42 1 0 4.647238 8.563849 5.000446 43 1 0 4.914984 6.898922 5.558634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.124167 0.000000 3 F 5.703081 5.462022 0.000000 4 O 2.812475 4.976267 4.261722 0.000000 5 H 2.888861 4.431795 4.611160 0.965747 0.000000 6 N 6.844464 5.924096 5.676626 4.257972 4.822653 7 N 6.517811 5.541839 3.661928 4.034884 4.668075 8 N 5.293324 5.599008 3.745494 2.883440 3.649276 9 N 2.614731 7.679146 4.776574 4.223686 4.355717 10 N 9.347942 14.684884 11.650165 11.746089 11.749150 11 C 7.282465 5.717506 4.918728 4.649169 5.213148 12 C 5.563359 5.828330 5.034081 3.097895 3.791868 13 C 4.244614 5.896076 3.007274 2.362783 3.216033 14 C 3.353360 4.929023 2.864616 1.417687 1.973273 15 C 4.578623 3.634926 2.373875 2.478681 2.538816 16 C 5.081962 2.358617 3.645215 2.807686 2.471487 17 C 6.366468 1.370771 4.091895 4.192528 3.804448 18 C 7.122017 2.383686 3.635423 5.087841 4.834100 19 C 6.802677 3.656162 2.377753 4.937070 4.894026 20 C 5.609507 4.065057 1.399707 3.789412 3.907050 21 C 2.819745 5.833712 2.900674 2.404874 2.750815 22 C 1.785973 6.688428 4.206436 2.876601 3.070117 23 C 1.678462 8.438192 6.628073 4.440606 4.457968 24 C 2.574805 8.581572 6.091690 4.918597 4.979432 25 C 4.002850 9.815709 7.108827 6.382266 6.420097 26 C 4.674076 10.907010 8.454924 7.315130 7.328792 27 C 6.055617 12.090211 9.482014 8.660976 8.666431 28 C 6.773159 12.291776 9.356189 9.166421 9.181239 29 C 6.336238 11.340141 8.163313 8.447961 8.480854 30 C 5.032644 10.075058 6.952274 7.064518 7.111334 31 C 8.196383 13.605639 10.606517 10.592292 10.599993 32 H 8.330395 6.027909 5.496307 5.662857 6.164907 33 H 5.004947 6.215846 5.632187 2.817510 3.509963 34 H 4.785671 2.554674 4.549715 2.471911 1.943316 35 H 8.124788 2.588292 4.548988 6.129042 5.814257 36 H 3.765675 6.115989 2.235826 3.384210 3.705699 37 H 2.408730 9.211328 7.694711 5.213460 5.182427 38 H 4.374240 10.950268 8.825321 7.147549 7.152624 39 H 6.730322 12.951525 10.499012 9.432932 9.426565 40 H 7.174851 11.688627 8.309225 9.086004 9.123985 41 H 5.006070 9.397269 6.032124 6.655400 6.721327 42 H 4.908586 6.301704 2.353551 3.315813 4.088971 43 H 3.853924 6.780019 3.897854 2.531814 3.481889 6 7 8 9 10 6 N 0.000000 7 N 2.258794 0.000000 8 N 2.192830 1.362789 0.000000 9 N 8.032053 6.953701 6.026075 0.000000 10 N 15.567656 14.388330 13.523079 7.617446 0.000000 11 C 1.363419 1.320616 2.097842 8.044126 15.553570 12 C 1.323288 2.212585 1.349600 6.803889 14.305248 13 C 3.608618 2.453621 1.450678 4.644774 12.087369 14 C 4.400334 3.421289 2.508000 3.795458 11.405872 15 C 4.598491 3.366037 3.006297 4.687932 12.132531 16 C 4.656044 3.950023 3.656503 5.610582 12.973279 17 C 5.396405 4.584383 4.650078 6.643697 13.762990 18 C 6.055243 4.786482 5.122770 6.913957 13.785394 19 C 6.008618 4.313707 4.687061 6.222338 13.029957 20 C 5.293979 3.561732 3.642235 5.109021 12.221818 21 C 5.816734 4.639386 3.787957 2.380612 9.951203 22 C 6.764570 5.854903 4.843137 1.349069 8.919926 23 C 8.457631 7.967695 6.786159 2.305119 7.770397 24 C 8.879346 8.027758 6.984530 1.330987 6.857201 25 C 10.300999 9.342068 8.351407 2.442807 5.383769 26 C 11.260397 10.477937 9.405178 3.715154 4.825837 27 C 12.583876 11.709212 10.679956 4.864542 3.501148 28 C 13.025333 11.926533 11.012754 5.077080 2.586078 29 C 12.212620 10.947841 10.134054 4.240473 3.507100 30 C 10.847108 9.624683 8.784438 2.855762 4.828862 31 C 14.428724 13.281002 12.396316 6.476739 1.156052 32 H 2.156403 2.101420 3.139182 8.999101 16.480738 33 H 2.150256 3.239721 2.136755 6.595418 13.988345 34 H 4.506507 4.324159 3.802379 5.808006 13.180098 35 H 6.875400 5.667397 6.119828 7.857085 14.494073 36 H 6.325565 4.801001 4.203006 2.550107 9.751676 37 H 9.168767 8.860595 7.627853 3.337998 7.692211 38 H 11.079675 10.511151 9.353739 4.065561 5.620835 39 H 13.355446 12.592305 11.514708 5.821000 3.484716 40 H 12.732652 11.316501 10.607176 4.882093 3.493199 41 H 10.294681 8.917520 8.184491 2.511978 5.642555 42 H 4.210617 2.523124 2.058092 4.746204 11.959351 43 H 3.972515 3.248855 2.077888 4.498657 11.756845 11 12 13 14 15 11 C 0.000000 12 C 2.102730 0.000000 13 C 3.492374 2.531053 0.000000 14 C 4.373355 3.318892 1.562815 0.000000 15 C 4.276410 3.872271 2.588599 1.564508 0.000000 16 C 4.499653 4.131935 3.641342 2.570733 1.401066 17 C 5.027907 5.146450 4.779979 3.834511 2.393072 18 C 5.391184 5.869361 5.157176 4.372400 2.807911 19 C 5.198651 5.694483 4.491589 3.891908 2.459002 20 C 4.623241 4.742069 3.203533 2.602038 1.396758 21 C 5.724923 4.680835 2.491367 1.488119 2.452418 22 C 6.862638 5.531128 3.541315 2.576402 3.645612 23 C 8.829645 7.159719 5.589532 4.739191 5.877427 24 C 9.043340 7.601187 5.642792 4.805794 5.801220 25 C 10.410160 9.024979 6.967020 6.182619 7.087299 26 C 11.486126 9.956989 8.057698 7.304808 8.294958 27 C 12.759374 11.284163 9.301588 8.572405 9.500279 28 C 13.057898 11.756710 9.591026 8.872229 9.662565 29 C 12.128586 10.985800 8.700865 7.979886 8.653381 30 C 10.785515 9.620382 7.360481 6.604277 7.316021 31 C 14.433159 13.163741 10.965507 10.269350 11.020869 32 H 1.079676 3.144648 4.479362 5.327921 5.027907 33 H 3.159627 1.078117 2.862898 3.440437 4.273217 34 H 4.665259 3.938930 3.894346 2.808903 2.186049 35 H 6.163172 6.815857 6.226082 5.457221 3.892935 36 H 6.009572 5.290516 2.898609 2.199824 2.689478 37 H 9.649629 7.871140 6.499842 5.685561 6.840477 38 H 11.432039 9.765369 8.077673 7.338839 8.426335 39 H 13.603217 12.043679 10.162412 9.449298 10.426931 40 H 12.541841 11.547051 9.174025 8.482227 9.028495 41 H 10.120392 9.119892 6.765700 6.014473 6.589790 42 H 3.766153 3.335482 1.085728 2.192088 2.864248 43 H 4.119623 2.756855 1.090284 2.162256 3.511681 16 17 18 19 20 16 C 0.000000 17 C 1.384901 0.000000 18 C 2.438170 1.390717 0.000000 19 C 2.831499 2.407029 1.395921 0.000000 20 C 2.385682 2.694352 2.353183 1.369531 0.000000 21 C 3.562140 4.686793 5.008548 4.321414 3.040684 22 C 4.516213 5.680375 6.123323 5.545000 4.336481 23 C 6.466187 7.656604 8.278368 7.860052 6.708819 24 C 6.581089 7.660734 8.053548 7.463734 6.359172 25 C 7.895310 8.887148 9.165542 8.513548 7.488102 26 C 9.021939 10.057471 10.429558 9.841609 8.797972 27 C 10.254932 11.228561 11.514163 10.881554 9.895296 28 C 10.495344 11.362836 11.482164 10.759790 9.863688 29 C 9.550102 10.346464 10.351535 9.563467 8.719469 30 C 8.217592 9.068607 9.137680 8.369717 7.458849 31 C 11.859140 12.680100 12.741097 11.997827 11.153838 32 H 5.155397 5.436821 5.655072 5.525178 5.182405 33 H 4.464702 5.619338 6.490322 6.369356 5.331453 34 H 1.081299 2.126544 3.398240 3.911136 3.392297 35 H 3.398868 2.132508 1.087903 2.180480 3.362235 36 H 3.955700 4.858675 4.873160 3.946439 2.738760 37 H 7.326571 8.524508 9.223685 8.875268 7.736444 38 H 9.065657 10.173853 10.679486 10.176270 9.082889 39 H 11.135180 12.137417 12.483292 11.889995 10.886897 40 H 9.964290 10.659398 10.527030 9.677722 8.931944 41 H 7.554219 8.329155 8.283630 7.447621 6.587847 42 H 4.113407 5.065638 5.149752 4.232542 2.980739 43 H 4.494431 5.727470 6.191068 5.535855 4.213357 21 22 23 24 25 21 C 0.000000 22 C 1.374671 0.000000 23 C 3.786181 2.426883 0.000000 24 C 3.525849 2.230793 1.418188 0.000000 25 C 4.814318 3.620164 2.565204 1.473568 0.000000 26 C 6.021947 4.735281 3.021621 2.508319 1.402911 27 C 7.229215 5.999527 4.407423 3.779958 2.424072 28 C 7.439362 6.356090 5.225839 4.271132 2.797695 29 C 6.505976 5.581157 4.983042 3.763520 2.423600 30 C 5.137080 4.196888 3.811225 2.485502 1.403824 31 C 8.822233 7.771559 6.629539 5.701150 4.227730 32 H 6.655609 7.846324 9.871505 10.041183 11.389966 33 H 4.696631 5.299988 6.612438 7.227777 8.668280 34 H 3.888689 4.616188 6.267748 6.612556 7.986784 35 H 6.051218 7.129777 9.237786 8.983256 10.038687 36 H 1.083624 2.079297 4.450576 3.857822 4.928647 37 H 4.832116 3.488848 1.079752 2.246743 2.944178 38 H 6.193249 4.840832 2.712463 2.746227 2.168062 39 H 8.155144 6.880157 5.054452 4.652238 3.404862 40 H 6.995409 6.226987 5.927652 4.629916 3.405240 41 H 4.529051 3.826192 4.095052 2.682619 2.152784 42 H 2.697598 3.865878 6.059211 5.867258 7.066734 43 H 2.748366 3.431186 5.141249 5.318435 6.635091 26 27 28 29 30 26 C 0.000000 27 C 1.387381 0.000000 28 C 2.412520 1.401903 0.000000 29 C 2.793775 2.430611 1.403619 0.000000 30 C 2.420353 2.793906 2.412667 1.385783 0.000000 31 C 3.719544 2.451959 1.430035 2.453696 3.719522 32 H 12.497952 13.755860 14.007077 13.034159 11.703724 33 H 9.484314 10.837520 11.425244 10.765243 9.403381 34 H 8.997998 10.283258 10.661502 9.829709 8.480322 35 H 11.303854 12.346126 12.259898 11.107766 9.944584 36 H 6.247551 7.330458 7.336881 6.256095 4.950972 37 H 2.880966 4.211759 5.262215 5.304477 4.320517 38 H 1.082215 2.127382 3.384471 3.875826 3.409892 39 H 2.145976 1.082279 2.158212 3.411542 3.876177 40 H 3.876263 3.410980 2.159155 1.082498 2.145465 41 H 3.399538 3.875584 3.394428 2.141264 1.081694 42 H 8.241685 9.400527 9.542213 8.552930 7.265568 43 H 7.608482 8.866116 9.258965 8.483692 7.162260 31 32 33 34 35 31 C 0.000000 32 H 15.369407 0.000000 33 H 12.841272 4.172590 0.000000 34 H 12.050261 5.389885 4.054180 0.000000 35 H 13.478423 6.280932 7.463142 4.255784 0.000000 36 H 8.658762 6.848126 5.472479 4.517956 5.865209 37 H 6.592423 10.706589 7.217678 7.019732 10.168566 38 H 4.577417 12.472975 9.189275 8.915425 11.582924 39 H 2.675575 14.618729 11.530148 11.095370 13.319615 40 H 2.676504 13.398566 11.411882 10.342639 11.223925 41 H 4.592235 10.992431 9.014818 7.931906 9.071489 42 H 10.868109 4.611375 3.832311 4.595111 6.182175 43 H 10.634443 5.147667 2.748187 4.568512 7.268893 36 37 38 39 40 36 H 0.000000 37 H 5.527660 0.000000 38 H 6.590270 2.212371 0.000000 39 H 8.322923 4.648237 2.446556 0.000000 40 H 6.590888 6.327593 4.958280 4.305561 0.000000 41 H 4.165279 4.812858 4.305851 4.957859 2.470146 42 H 2.680656 7.031439 8.390172 10.313628 8.914115 43 H 3.299912 5.970067 7.542762 9.664944 9.039135 41 42 43 41 H 0.000000 42 H 6.568443 0.000000 43 H 6.696532 1.776301 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): 0.3067014 0.0580244 0.0547582 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 2788.6029530554 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-35447.chk" B after Tr= 0.015707 -0.005538 0.003182 Rot= 1.000000 0.000044 -0.000004 -0.000454 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= 38127675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2323 1616. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2554 1388. Error on total polarization charges = 0.02572 SCF Done: E(RB3LYP) = -1755.13449435 A.U. after 15 cycles NFock= 15 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 -0.000616967 -0.000131542 -0.000117149 2 9 0.000103102 0.000004239 0.000167674 3 9 -0.000030155 0.000334492 0.000031392 4 8 0.000079798 -0.000366178 0.000440004 5 1 0.000129133 0.000046561 -0.000037554 6 7 -0.000080349 -0.000722277 -0.000062061 7 7 -0.000293613 0.000772787 0.000187385 8 7 0.000216867 0.000060135 -0.000437817 9 7 -0.000206859 -0.000191558 -0.000197588 10 7 0.000011271 0.000271153 0.000017161 11 6 -0.000035228 -0.000427595 0.001197975 12 6 0.000132996 0.000086322 -0.000701579 13 6 0.000225634 0.000140590 -0.000153568 14 6 0.000058932 0.000518995 -0.000741900 15 6 -0.000055550 -0.000683172 -0.000133576 16 6 0.000118843 0.000297462 0.000130867 17 6 -0.000133974 -0.000310151 -0.000169708 18 6 0.000206685 0.000421583 0.000096299 19 6 0.000349543 -0.000289901 0.000247687 20 6 -0.000937605 0.000463378 -0.000340646 21 6 0.000027449 -0.000045619 0.000447620 22 6 0.000423890 0.000329837 0.000089903 23 6 0.000526960 0.000072371 0.000043900 24 6 -0.000198345 -0.000069427 -0.000162202 25 6 -0.000018545 -0.000070053 0.000083427 26 6 -0.000026305 -0.000075506 0.000073909 27 6 0.000008017 -0.000160503 0.000099229 28 6 0.000014364 0.000307221 -0.000044031 29 6 0.000035087 0.000072614 -0.000141829 30 6 -0.000027537 0.000216541 0.000113546 31 6 -0.000008951 -0.000592489 -0.000047422 32 1 -0.000059019 -0.000048664 0.000154309 33 1 0.000044922 0.000033420 -0.000059372 34 1 -0.000066518 0.000018095 -0.000062812 35 1 0.000061246 -0.000045914 0.000091865 36 1 -0.000031394 -0.000043491 -0.000059904 37 1 0.000019689 0.000060667 -0.000005450 38 1 -0.000017879 0.000073493 0.000044474 39 1 0.000011300 0.000007150 -0.000060470 40 1 0.000021443 -0.000037140 -0.000038097 41 1 -0.000011062 -0.000026978 0.000065413 42 1 0.000053874 -0.000202974 0.000083516 43 1 -0.000025189 -0.000067975 -0.000132818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197975 RMS 0.000274654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940563 RMS 0.000193575 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= -5.05D-05 DEPred=-7.59D-05 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 6.8081D-01 1.9475D-01 Trust test= 6.66D-01 RLast= 6.49D-02 DXMaxT set to 4.05D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00754 0.01015 0.01018 0.01087 Eigenvalues --- 0.01239 0.01442 0.01510 0.01606 0.01643 Eigenvalues --- 0.01691 0.01755 0.01770 0.01804 0.01971 Eigenvalues --- 0.02048 0.02055 0.02101 0.02115 0.02121 Eigenvalues --- 0.02127 0.02148 0.02156 0.02157 0.02185 Eigenvalues --- 0.02189 0.02192 0.02217 0.02251 0.02288 Eigenvalues --- 0.02296 0.02399 0.02440 0.02478 0.02494 Eigenvalues --- 0.02930 0.03981 0.04732 0.05444 0.06827 Eigenvalues --- 0.06970 0.07660 0.09447 0.11836 0.12846 Eigenvalues --- 0.15722 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16022 0.16043 Eigenvalues --- 0.16132 0.17413 0.19279 0.21329 0.22004 Eigenvalues --- 0.22115 0.22964 0.23088 0.23578 0.23661 Eigenvalues --- 0.23745 0.24000 0.24455 0.24904 0.24988 Eigenvalues --- 0.24991 0.24998 0.25000 0.25015 0.25349 Eigenvalues --- 0.25827 0.26274 0.26963 0.28961 0.31953 Eigenvalues --- 0.33340 0.34591 0.34942 0.35150 0.35195 Eigenvalues --- 0.35347 0.35512 0.35536 0.35552 0.35697 Eigenvalues --- 0.35712 0.36021 0.36035 0.36129 0.36750 Eigenvalues --- 0.38755 0.40894 0.41004 0.41436 0.41836 Eigenvalues --- 0.42191 0.43202 0.43755 0.45113 0.45187 Eigenvalues --- 0.45475 0.46004 0.46434 0.46601 0.47709 Eigenvalues --- 0.48067 0.48664 0.49626 0.50812 0.52522 Eigenvalues --- 0.52789 0.53409 0.53765 0.54234 0.54940 Eigenvalues --- 0.59412 0.63658 1.30700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.70754227D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98900 0.07715 -0.06615 Iteration 1 RMS(Cart)= 0.01132922 RMS(Int)= 0.00004122 Iteration 2 RMS(Cart)= 0.00006444 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37500 0.00010 0.00022 0.00095 0.00117 3.37617 R2 3.17183 -0.00010 0.00041 -0.00027 0.00014 3.17198 R3 2.59038 -0.00017 -0.00023 -0.00029 -0.00052 2.58986 R4 2.64506 0.00015 -0.00007 0.00127 0.00120 2.64627 R5 1.82500 -0.00013 -0.00000 -0.00008 -0.00008 1.82491 R6 2.67904 0.00026 0.00012 0.00061 0.00073 2.67977 R7 2.57649 0.00013 -0.00003 0.00010 0.00007 2.57656 R8 2.50065 -0.00077 -0.00001 -0.00073 -0.00074 2.49991 R9 2.57530 -0.00055 0.00012 -0.00039 -0.00027 2.57503 R10 2.49560 -0.00006 -0.00001 -0.00007 -0.00008 2.49552 R11 2.55037 0.00033 0.00006 0.00043 0.00049 2.55087 R12 2.74138 -0.00022 -0.00010 -0.00059 -0.00069 2.74069 R13 2.54937 -0.00014 -0.00004 -0.00005 -0.00009 2.54928 R14 2.51520 0.00001 0.00003 -0.00063 -0.00059 2.51461 R15 2.18462 0.00010 -0.00003 -0.00000 -0.00004 2.18459 R16 2.04029 -0.00017 0.00006 -0.00021 -0.00015 2.04015 R17 2.03735 -0.00006 0.00004 -0.00002 0.00001 2.03736 R18 2.95329 0.00013 -0.00010 0.00021 0.00012 2.95341 R19 2.05173 -0.00017 0.00005 -0.00022 -0.00017 2.05156 R20 2.06034 -0.00006 0.00007 -0.00012 -0.00006 2.06028 R21 2.95649 0.00027 -0.00034 -0.00050 -0.00085 2.95564 R22 2.81214 0.00020 -0.00000 0.00124 0.00124 2.81338 R23 2.64763 -0.00022 0.00010 -0.00041 -0.00031 2.64732 R24 2.63949 0.00063 -0.00024 0.00098 0.00074 2.64023 R25 2.61708 -0.00009 0.00009 -0.00004 0.00005 2.61713 R26 2.04336 -0.00001 0.00003 0.00015 0.00018 2.04354 R27 2.62807 0.00022 -0.00001 0.00027 0.00025 2.62833 R28 2.63791 -0.00029 -0.00025 -0.00033 -0.00058 2.63733 R29 2.05584 -0.00012 0.00002 -0.00021 -0.00019 2.05565 R30 2.58804 -0.00063 -0.00014 -0.00113 -0.00127 2.58677 R31 2.59775 -0.00018 0.00003 -0.00071 -0.00067 2.59708 R32 2.04775 -0.00005 0.00004 -0.00025 -0.00021 2.04754 R33 2.67999 -0.00010 -0.00014 0.00028 0.00014 2.68013 R34 2.04044 -0.00006 0.00002 -0.00009 -0.00007 2.04037 R35 2.78464 0.00016 -0.00001 0.00020 0.00018 2.78482 R36 2.65112 0.00008 -0.00003 0.00003 -0.00000 2.65111 R37 2.65284 0.00015 -0.00001 0.00037 0.00036 2.65320 R38 2.62177 -0.00010 0.00000 -0.00026 -0.00025 2.62152 R39 2.04509 -0.00008 0.00008 -0.00006 0.00002 2.04511 R40 2.64921 0.00005 -0.00001 0.00014 0.00013 2.64934 R41 2.04521 -0.00005 0.00006 -0.00004 0.00001 2.04522 R42 2.65245 0.00008 -0.00003 0.00011 0.00008 2.65254 R43 2.70237 -0.00013 0.00004 -0.00022 -0.00017 2.70220 R44 2.61875 -0.00015 0.00003 -0.00034 -0.00031 2.61844 R45 2.04563 -0.00004 0.00005 -0.00001 0.00004 2.04566 R46 2.04411 -0.00007 0.00004 -0.00012 -0.00008 2.04402 A1 1.55125 -0.00005 -0.00008 -0.00051 -0.00060 1.55066 A2 1.92561 -0.00003 -0.00006 -0.00033 -0.00038 1.92523 A3 1.79762 -0.00068 0.00033 -0.00101 -0.00068 1.79694 A4 1.79484 -0.00086 0.00036 -0.00141 -0.00105 1.79380 A5 1.90797 0.00040 -0.00022 0.00067 0.00045 1.90842 A6 2.11840 -0.00027 -0.00001 -0.00058 -0.00058 2.11782 A7 2.25679 -0.00013 0.00022 -0.00009 0.00013 2.25692 A8 1.96670 0.00002 0.00001 -0.00027 -0.00026 1.96644 A9 2.00019 0.00094 -0.00041 0.00155 0.00115 2.00134 A10 2.15569 -0.00044 0.00020 -0.00063 -0.00043 2.15526 A11 2.12727 -0.00050 0.00021 -0.00092 -0.00071 2.12656 A12 1.92414 0.00020 -0.00007 0.00021 0.00014 1.92428 A13 2.21350 -0.00014 0.00002 -0.00023 -0.00022 2.21328 A14 2.14554 -0.00006 0.00005 0.00003 0.00008 2.14562 A15 1.96541 -0.00010 0.00009 -0.00025 -0.00016 1.96525 A16 1.87797 0.00011 -0.00027 0.00160 0.00133 1.87929 A17 1.90059 -0.00010 0.00039 -0.00158 -0.00119 1.89940 A18 1.92720 0.00011 -0.00032 0.00110 0.00078 1.92798 A19 1.88223 0.00000 0.00009 -0.00102 -0.00093 1.88130 A20 1.90998 -0.00003 0.00003 0.00012 0.00016 1.91014 A21 1.82878 -0.00039 0.00030 -0.00197 -0.00167 1.82711 A22 1.96076 0.00018 0.00025 -0.00052 -0.00027 1.96049 A23 1.94927 -0.00009 -0.00010 -0.00219 -0.00229 1.94699 A24 1.95012 0.00040 -0.00035 0.00264 0.00229 1.95241 A25 1.91054 0.00013 0.00006 0.00081 0.00086 1.91139 A26 1.86543 -0.00022 -0.00016 0.00123 0.00107 1.86650 A27 2.09598 -0.00003 0.00058 -0.00068 -0.00010 2.09588 A28 2.14448 0.00031 -0.00074 0.00149 0.00075 2.14523 A29 2.04223 -0.00028 0.00014 -0.00074 -0.00060 2.04163 A30 2.06650 0.00009 0.00004 0.00007 0.00010 2.06660 A31 2.14534 0.00005 0.00014 0.00011 0.00024 2.14558 A32 2.07048 -0.00014 -0.00019 -0.00021 -0.00040 2.07008 A33 2.05461 -0.00011 0.00010 -0.00047 -0.00037 2.05424 A34 2.08307 0.00014 -0.00009 0.00019 0.00011 2.08318 A35 2.14511 -0.00003 -0.00001 0.00031 0.00029 2.14540 A36 2.08543 0.00000 -0.00041 -0.00013 -0.00054 2.08489 A37 2.06300 0.00000 0.00027 0.00035 0.00062 2.06362 A38 2.13430 -0.00001 0.00013 -0.00023 -0.00010 2.13420 A39 2.03542 0.00002 0.00073 -0.00024 0.00049 2.03591 A40 2.02774 0.00028 -0.00011 0.00062 0.00051 2.02825 A41 2.06511 -0.00048 0.00065 -0.00163 -0.00098 2.06413 A42 2.18990 0.00020 -0.00051 0.00094 0.00042 2.19032 A43 2.23860 -0.00025 -0.00018 -0.00119 -0.00137 2.23724 A44 2.03728 0.00008 0.00004 0.00044 0.00047 2.03775 A45 2.00729 0.00017 0.00014 0.00075 0.00090 2.00818 A46 1.95969 -0.00001 0.00001 0.00028 0.00028 1.95998 A47 2.19544 -0.00018 -0.00010 -0.00062 -0.00072 2.19471 A48 2.12680 0.00020 0.00015 0.00041 0.00056 2.12735 A49 1.95879 0.00007 -0.00006 0.00031 0.00025 1.95903 A50 2.09648 -0.00000 0.00009 0.00020 0.00029 2.09678 A51 2.22791 -0.00006 -0.00004 -0.00052 -0.00055 2.22736 A52 1.98831 -0.00003 0.00011 0.00019 0.00030 1.98861 A53 2.11307 0.00013 -0.00013 0.00031 0.00018 2.11324 A54 2.18175 -0.00010 0.00003 -0.00049 -0.00046 2.18129 A55 2.11825 -0.00006 0.00012 -0.00010 0.00002 2.11827 A56 2.08520 0.00005 -0.00002 0.00009 0.00006 2.08526 A57 2.07974 0.00000 -0.00010 0.00002 -0.00008 2.07966 A58 2.10534 0.00002 0.00005 0.00001 0.00006 2.10540 A59 2.11079 0.00003 -0.00006 0.00018 0.00012 2.11091 A60 2.06704 -0.00004 0.00001 -0.00019 -0.00019 2.06685 A61 2.08998 -0.00006 0.00008 -0.00008 0.00000 2.08999 A62 2.09729 -0.00000 0.00003 -0.00013 -0.00010 2.09719 A63 2.09591 0.00006 -0.00010 0.00020 0.00010 2.09601 A64 2.09576 0.00008 -0.00015 0.00014 -0.00001 2.09575 A65 2.09353 -0.00015 0.00006 -0.00033 -0.00027 2.09326 A66 2.09389 0.00007 0.00010 0.00019 0.00028 2.09417 A67 2.09004 -0.00003 0.00010 -0.00008 0.00002 2.09006 A68 2.09462 0.00005 -0.00011 0.00017 0.00006 2.09468 A69 2.09852 -0.00002 0.00001 -0.00009 -0.00007 2.09845 A70 2.10551 -0.00001 0.00002 -0.00001 0.00000 2.10551 A71 2.08499 0.00003 -0.00012 0.00003 -0.00009 2.08490 A72 2.09269 -0.00002 0.00010 -0.00001 0.00009 2.09277 A73 3.13622 0.00055 0.00036 0.01931 0.01967 3.15589 A74 3.14035 0.00008 0.00019 0.00209 0.00228 3.14263 D1 -0.00175 -0.00031 -0.00255 -0.00391 -0.00646 -0.00820 D2 3.08643 -0.00014 -0.00144 -0.00243 -0.00388 3.08256 D3 -0.00296 0.00029 0.00262 0.00365 0.00627 0.00331 D4 3.13634 0.00009 0.00065 0.00154 0.00218 3.13852 D5 -2.83422 -0.00013 0.00008 0.00588 0.00596 -2.82826 D6 -0.71364 0.00022 -0.00001 0.00753 0.00753 -0.70612 D7 1.38227 0.00000 -0.00011 0.00721 0.00710 1.38937 D8 0.00330 -0.00009 -0.00064 -0.00053 -0.00117 0.00213 D9 3.13547 0.00002 0.00008 0.00002 0.00009 3.13556 D10 -0.00262 0.00004 0.00020 0.00033 0.00053 -0.00208 D11 3.14123 0.00005 -0.00000 0.00052 0.00051 -3.14144 D12 0.00075 -0.00007 -0.00061 -0.00026 -0.00088 -0.00013 D13 -3.13431 -0.00006 -0.00029 -0.00024 -0.00053 -3.13483 D14 -0.00254 0.00010 0.00079 0.00050 0.00128 -0.00126 D15 -3.13488 -0.00001 0.00008 -0.00004 0.00004 -3.13485 D16 0.00126 0.00002 0.00026 -0.00005 0.00021 0.00147 D17 3.14070 0.00001 0.00046 -0.00023 0.00023 3.14093 D18 3.13564 0.00000 -0.00010 -0.00008 -0.00018 3.13547 D19 -0.00810 -0.00001 0.00010 -0.00026 -0.00016 -0.00826 D20 1.76466 0.00009 -0.00089 0.00061 -0.00028 1.76438 D21 -0.36311 -0.00006 -0.00035 -0.00171 -0.00206 -0.36518 D22 -2.43174 -0.00004 -0.00045 -0.00189 -0.00234 -2.43409 D23 -1.36896 0.00010 -0.00049 0.00064 0.00015 -1.36882 D24 2.78645 -0.00005 0.00004 -0.00168 -0.00164 2.78481 D25 0.71782 -0.00002 -0.00006 -0.00186 -0.00192 0.71590 D26 0.00627 0.00024 0.00174 0.00306 0.00481 0.01108 D27 -3.08431 0.00009 0.00070 0.00169 0.00239 -3.08193 D28 -0.00867 -0.00001 0.00026 -0.00028 -0.00002 -0.00869 D29 -3.13879 -0.00007 -0.00051 -0.00121 -0.00172 -3.14050 D30 1.14406 0.00003 0.00260 -0.00687 -0.00428 1.13978 D31 -0.98349 -0.00018 0.00230 -0.00647 -0.00417 -0.98766 D32 -3.04637 -0.00023 0.00268 -0.01014 -0.00746 -3.05383 D33 -3.03947 0.00018 0.00209 -0.00423 -0.00215 -3.04162 D34 1.11616 -0.00002 0.00179 -0.00383 -0.00204 1.11412 D35 -0.94671 -0.00008 0.00217 -0.00750 -0.00533 -0.95205 D36 -0.95334 0.00021 0.00200 -0.00407 -0.00207 -0.95542 D37 -3.08089 0.00001 0.00170 -0.00367 -0.00197 -3.08286 D38 1.13941 -0.00005 0.00208 -0.00734 -0.00526 1.13416 D39 -0.01191 -0.00014 -0.00030 -0.01325 -0.01355 -0.02546 D40 -3.11863 -0.00023 0.00041 -0.01559 -0.01518 -3.13381 D41 2.03777 -0.00024 0.00001 -0.01432 -0.01431 2.02346 D42 -1.06895 -0.00033 0.00073 -0.01667 -0.01594 -1.08489 D43 -2.15578 0.00001 -0.00022 -0.01103 -0.01126 -2.16703 D44 1.02068 -0.00008 0.00049 -0.01338 -0.01289 1.00780 D45 0.11869 -0.00025 -0.00040 -0.00294 -0.00333 0.11535 D46 -3.03001 -0.00021 0.00012 -0.00293 -0.00280 -3.03282 D47 -1.89855 0.00020 -0.00075 0.00026 -0.00049 -1.89903 D48 1.23594 0.00024 -0.00022 0.00027 0.00004 1.23598 D49 2.26969 -0.00022 -0.00026 -0.00411 -0.00438 2.26532 D50 -0.87901 -0.00019 0.00026 -0.00410 -0.00384 -0.88285 D51 -3.12426 0.00000 0.00026 -0.00010 0.00017 -3.12409 D52 -0.02816 -0.00002 -0.00030 -0.00098 -0.00127 -0.02944 D53 -0.01553 0.00010 -0.00042 0.00215 0.00173 -0.01381 D54 3.08056 0.00007 -0.00098 0.00128 0.00029 3.08085 D55 0.04596 -0.00002 -0.00083 0.00104 0.00021 0.04617 D56 -3.12787 -0.00003 -0.00016 -0.00158 -0.00174 -3.12961 D57 -3.06177 -0.00011 -0.00015 -0.00124 -0.00138 -3.06315 D58 0.04759 -0.00013 0.00053 -0.00386 -0.00333 0.04426 D59 3.13624 -0.00000 0.00020 -0.00041 -0.00021 3.13603 D60 -0.03565 -0.00001 0.00009 0.00075 0.00084 -0.03481 D61 0.03816 0.00002 0.00073 0.00042 0.00115 0.03931 D62 -3.13373 0.00002 0.00062 0.00158 0.00220 -3.13153 D63 -3.11403 -0.00006 0.00005 -0.00108 -0.00103 -3.11506 D64 0.05909 -0.00000 0.00012 -0.00044 -0.00032 0.05877 D65 0.05833 -0.00005 0.00016 -0.00225 -0.00209 0.05624 D66 -3.05174 0.00000 0.00023 -0.00161 -0.00138 -3.05311 D67 -0.02690 0.00003 -0.00008 0.00071 0.00063 -0.02627 D68 3.08182 -0.00003 -0.00015 0.00005 -0.00010 3.08173 D69 3.08285 0.00006 0.00039 -0.00024 0.00016 3.08301 D70 -0.02588 0.00006 -0.00028 0.00240 0.00212 -0.02376 D71 0.06187 -0.00018 -0.00078 -0.00291 -0.00369 0.05818 D72 -3.13792 -0.00000 0.00041 -0.00130 -0.00089 -3.13881 D73 -3.07272 -0.00021 -0.00130 -0.00292 -0.00421 -3.07693 D74 0.01068 -0.00003 -0.00010 -0.00131 -0.00141 0.00926 D75 0.00732 -0.00023 -0.00227 -0.00281 -0.00508 0.00223 D76 3.13691 -0.00016 -0.00147 -0.00183 -0.00330 3.13360 D77 -3.13177 -0.00001 -0.00011 -0.00050 -0.00062 -3.13239 D78 -0.00218 0.00006 0.00068 0.00048 0.00116 -0.00102 D79 -3.02153 0.00001 0.00039 -0.00222 -0.00183 -3.02336 D80 0.11832 0.00001 0.00035 -0.00201 -0.00165 0.11667 D81 0.13287 -0.00006 -0.00046 -0.00327 -0.00373 0.12914 D82 -3.01046 -0.00006 -0.00050 -0.00305 -0.00355 -3.01402 D83 3.14072 0.00000 0.00008 0.00028 0.00036 3.14108 D84 0.00730 -0.00000 0.00012 0.00019 0.00031 0.00761 D85 0.00086 0.00001 0.00012 0.00007 0.00018 0.00104 D86 -3.13256 0.00000 0.00015 -0.00002 0.00013 -3.13243 D87 3.14097 0.00000 -0.00006 -0.00019 -0.00025 3.14072 D88 0.00233 0.00000 -0.00008 -0.00028 -0.00036 0.00198 D89 -0.00233 -0.00000 -0.00010 0.00003 -0.00007 -0.00240 D90 -3.14096 -0.00000 -0.00012 -0.00006 -0.00018 -3.14114 D91 0.00067 -0.00000 -0.00005 -0.00003 -0.00008 0.00059 D92 -3.13883 -0.00001 -0.00002 -0.00014 -0.00016 -3.13899 D93 3.13429 0.00000 -0.00009 0.00006 -0.00003 3.13426 D94 -0.00521 -0.00000 -0.00005 -0.00005 -0.00011 -0.00532 D95 -0.00076 -0.00000 -0.00003 -0.00011 -0.00014 -0.00090 D96 3.14123 -0.00001 -0.00002 -0.00031 -0.00033 3.14090 D97 3.13874 -0.00000 -0.00007 0.00001 -0.00006 3.13868 D98 -0.00245 -0.00001 -0.00005 -0.00020 -0.00025 -0.00270 D99 -0.00069 0.00001 0.00005 0.00020 0.00025 -0.00044 D100 3.14050 0.00000 0.00005 0.00009 0.00013 3.14064 D101 3.14051 0.00001 0.00004 0.00041 0.00044 3.14095 D102 -0.00149 0.00001 0.00003 0.00029 0.00032 -0.00116 D103 0.00224 -0.00000 0.00002 -0.00016 -0.00014 0.00210 D104 3.14086 -0.00000 0.00003 -0.00007 -0.00003 3.14083 D105 -3.13895 0.00000 0.00002 -0.00005 -0.00003 -3.13897 D106 -0.00032 0.00000 0.00004 0.00004 0.00008 -0.00024 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.057453 0.001800 NO RMS Displacement 0.011333 0.001200 NO Predicted change in Energy=-2.856181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.114639 5.353005 7.709476 2 9 0 -0.399073 7.472553 1.395706 3 9 0 2.907709 10.180600 4.796213 4 8 0 2.643672 5.930045 5.016729 5 1 0 1.708155 5.732164 4.881699 6 7 0 5.319704 6.017626 1.714113 7 7 0 4.971564 8.092605 2.538215 8 7 0 4.765970 7.154924 3.505322 9 7 0 1.848257 7.740072 8.744701 10 7 0 -0.001874 9.120731 16.000269 11 6 0 5.299075 7.362045 1.488008 12 6 0 4.978668 5.925981 2.989004 13 6 0 4.371471 7.531262 4.849252 14 6 0 2.842615 7.331341 5.104612 15 6 0 1.971609 8.120994 4.073071 16 6 0 1.142390 7.430367 3.179785 17 6 0 0.402122 8.163204 2.267109 18 6 0 0.415340 9.553371 2.225558 19 6 0 1.254240 10.257864 3.090238 20 6 0 2.001711 9.513437 3.962532 21 6 0 2.492032 7.849893 6.455406 22 6 0 2.147263 7.134378 7.576973 23 6 0 1.714007 5.514892 9.331444 24 6 0 1.611931 6.873260 9.726272 25 6 0 1.265944 7.335192 11.082222 26 6 0 1.153196 6.436234 12.153350 27 6 0 0.827244 6.887920 13.423857 28 6 0 0.607445 8.255448 13.640831 29 6 0 0.718105 9.163369 12.576078 30 6 0 1.045698 8.702827 11.310959 31 6 0 0.270410 8.725313 14.948642 32 1 0 5.536605 7.809453 0.534625 33 1 0 4.876858 5.021653 3.567086 34 1 0 1.087160 6.350991 3.143568 35 1 0 -0.258369 10.054007 1.533610 36 1 0 2.512895 8.925359 6.585553 37 1 0 1.560292 4.637757 9.942010 38 1 0 1.325062 5.377195 12.011523 39 1 0 0.744630 6.188004 14.245218 40 1 0 0.547306 10.218970 12.744553 41 1 0 1.130944 9.400161 10.488507 42 1 0 4.647881 8.570962 4.994966 43 1 0 4.912495 6.908570 5.562134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.118632 0.000000 3 F 5.694009 5.461847 0.000000 4 O 2.804236 4.974880 4.264454 0.000000 5 H 2.881895 4.429617 4.608125 0.965703 0.000000 6 N 6.830706 5.909534 5.713792 4.251598 4.812315 7 N 6.512247 5.525715 3.703752 4.029736 4.659767 8 N 5.286907 5.588294 3.778128 2.879033 3.642649 9 N 2.615481 7.689589 4.761215 4.219794 4.355928 10 N 9.349473 14.702636 11.624107 11.739572 11.748583 11 C 7.272106 5.699966 4.960555 4.642591 5.202725 12 C 5.551020 5.818125 5.065241 3.092554 3.783665 13 C 4.244877 5.889696 3.027277 2.361617 3.214196 14 C 3.350982 4.927926 2.866640 1.418073 1.973336 15 C 4.572272 3.634403 2.375120 2.478390 2.535704 16 C 5.077283 2.358140 3.645954 2.806988 2.469918 17 C 6.359976 1.370495 4.091970 4.191891 3.801546 18 C 7.113652 2.383638 3.635050 5.087690 4.829914 19 C 6.792297 3.655522 2.377032 4.936791 4.888489 20 C 5.600138 4.064181 1.400344 3.790006 3.902444 21 C 2.819498 5.839643 2.891004 2.403873 2.752416 22 C 1.786593 6.693747 4.194088 2.872576 3.069776 23 C 1.678539 8.442362 6.615291 4.433215 4.455050 24 C 2.575142 8.590786 6.076431 4.912630 4.978076 25 C 4.003094 9.829534 7.092647 6.376738 6.419637 26 C 4.673946 10.918351 8.439553 7.308154 7.326705 27 C 6.055369 12.104630 9.466061 8.654290 8.664886 28 C 6.773240 12.311340 9.339416 9.161270 9.181553 29 C 6.336640 11.362556 8.145884 8.444286 8.482738 30 C 5.033351 10.095206 6.934898 7.061103 7.113303 31 C 8.196290 13.627168 10.589854 10.587200 10.600443 32 H 8.320004 6.007265 5.540268 5.656013 6.153796 33 H 4.989894 6.209448 5.657122 2.813140 3.503386 34 H 4.785312 2.553783 4.550994 2.471570 1.946710 35 H 8.116151 2.588961 4.548039 6.128705 5.809925 36 H 3.766103 6.125742 2.221091 3.383818 3.707725 37 H 2.408960 9.214906 7.682309 5.205970 5.179416 38 H 4.373972 10.957132 8.811252 7.139435 7.148928 39 H 6.729790 12.964108 10.483484 9.425387 9.423994 40 H 7.175385 11.714724 8.291506 9.083440 9.127073 41 H 5.007009 9.419961 6.013999 6.653601 6.724855 42 H 4.913362 6.295468 2.378789 3.315384 4.088226 43 H 3.854719 6.774212 3.913053 2.530323 3.480621 6 7 8 9 10 6 N 0.000000 7 N 2.259620 0.000000 8 N 2.192829 1.362648 0.000000 9 N 8.027885 6.956996 6.025491 0.000000 10 N 15.557722 14.388156 13.517413 7.613966 0.000000 11 C 1.363455 1.320574 2.096819 8.044292 15.549879 12 C 1.322895 2.213034 1.349861 6.798416 14.293539 13 C 3.608232 2.452776 1.450313 4.645938 12.082953 14 C 4.399693 3.420284 2.507618 3.795531 11.402122 15 C 4.604192 3.369914 3.010662 4.688757 12.130629 16 C 4.646933 3.938622 3.648586 5.618047 12.981968 17 C 5.393692 4.578021 4.646823 6.650529 13.772427 18 C 6.067607 4.794869 5.130139 6.916684 13.787817 19 C 6.033352 4.337231 4.704549 6.218125 13.020745 20 C 5.318380 3.587126 3.662343 5.102696 12.209655 21 C 5.816596 4.642345 3.789033 2.380626 9.946809 22 C 6.759042 5.855251 4.841115 1.349021 8.917191 23 C 8.442602 7.962678 6.778487 2.305150 7.773002 24 C 8.869858 8.027583 6.980510 1.330675 6.857007 25 C 10.292251 9.343733 8.348179 2.442749 5.383558 26 C 11.247786 10.477324 9.399843 3.715103 4.831097 27 C 12.572101 11.709989 10.675308 4.864476 3.508672 28 C 13.017674 11.930638 11.010587 5.077137 2.585910 29 C 12.208715 10.954321 10.133987 4.240574 3.499324 30 C 10.843288 9.630464 8.784327 2.855990 4.823036 31 C 14.421501 13.286078 12.394586 6.476819 1.156033 32 H 2.156126 2.100909 3.138044 9.000782 16.479695 33 H 2.149787 3.240106 2.137043 6.585584 13.970988 34 H 4.479833 4.299798 3.782964 5.820782 13.196675 35 H 6.887659 5.675255 6.126688 7.860788 14.499000 36 H 6.329614 4.808272 4.206972 2.551190 9.746749 37 H 9.150711 8.853752 7.618626 3.337789 7.696747 38 H 11.063633 10.507806 9.346424 4.065593 5.628935 39 H 13.341249 12.591600 11.508757 5.820876 3.498337 40 H 12.731758 11.325405 10.608906 4.882235 3.479571 41 H 10.294525 8.925649 8.186537 2.512228 5.633904 42 H 4.211279 2.523732 2.058677 4.752766 11.959898 43 H 3.970751 3.248001 2.076689 4.495519 11.747313 11 12 13 14 15 11 C 0.000000 12 C 2.101886 0.000000 13 C 3.490994 2.531035 0.000000 14 C 4.372066 3.318668 1.562875 0.000000 15 C 4.281423 3.877589 2.590286 1.564059 0.000000 16 C 4.488297 4.125119 3.636519 2.570123 1.400903 17 C 5.022847 5.145005 4.777294 3.833982 2.393024 18 C 5.403402 5.879182 5.159813 4.372417 2.808377 19 C 5.226241 5.713740 4.499514 3.891680 2.459022 20 C 4.650201 4.762339 3.214196 2.602501 1.397148 21 C 5.726476 4.679823 2.492699 1.488774 2.453540 22 C 6.860120 5.525084 3.541904 2.575826 3.644393 23 C 8.819533 7.145177 5.587299 4.737019 5.874403 24 C 9.038967 7.590984 5.642105 4.804598 5.800421 25 C 10.407488 9.015008 6.966538 6.182049 7.088276 26 C 11.480198 9.943834 8.056440 7.303428 8.294524 27 C 12.754863 11.271460 9.300499 8.571358 9.500907 28 C 13.057590 11.747146 9.590839 8.872260 9.665457 29 C 12.131585 10.979302 8.701420 7.980769 8.657884 30 C 10.787922 9.614264 7.361181 6.605197 7.320032 31 C 14.433801 13.154349 10.965498 10.269583 11.024397 32 H 1.079599 3.143682 4.477826 5.326439 5.032579 33 H 3.158839 1.078125 2.863127 3.440463 4.278131 34 H 4.637169 3.917699 3.884469 2.808630 2.186123 35 H 6.175266 6.825344 6.228414 5.457203 3.893353 36 H 6.015955 5.292587 2.900440 2.200635 2.693058 37 H 9.636928 7.854242 6.497021 5.683324 6.837147 38 H 11.422643 9.749660 8.075812 7.336694 8.424101 39 H 13.596608 12.029052 10.160832 9.447722 10.426625 40 H 12.547952 11.542853 9.175172 8.483840 9.034641 41 H 10.126016 9.116878 6.767200 6.016324 6.595514 42 H 3.766204 3.336050 1.085639 2.192640 2.866147 43 H 4.117473 2.755151 1.090254 2.161589 3.512278 16 17 18 19 20 16 C 0.000000 17 C 1.384927 0.000000 18 C 2.438503 1.390851 0.000000 19 C 2.831125 2.406501 1.395613 0.000000 20 C 2.385437 2.693747 2.352711 1.368862 0.000000 21 C 3.567524 4.691238 5.010598 4.319121 3.036810 22 C 4.520249 5.683190 6.122804 5.539354 4.329583 23 C 6.468284 7.657638 8.275836 7.852377 6.700474 24 C 6.586906 7.665944 8.054535 7.457911 6.351626 25 C 7.903976 8.895954 9.169751 8.509639 7.481717 26 C 9.028471 10.064010 10.431779 9.836415 8.790828 27 C 10.263264 11.237441 11.518515 10.877616 9.888851 28 C 10.507160 11.375949 11.490429 10.758393 9.858802 29 C 9.564186 10.362192 10.362289 9.563813 8.715697 30 C 8.230705 9.082764 9.146873 8.369103 7.454557 31 C 11.871952 12.694668 12.750825 11.997432 11.149581 32 H 5.142928 5.430429 5.668145 5.555585 5.210526 33 H 4.460735 5.619835 6.499332 6.385033 5.347801 34 H 1.081394 2.126398 3.398429 3.910808 3.392370 35 H 3.399338 2.132933 1.087801 2.180054 3.361523 36 H 3.963905 4.866744 4.878903 3.946772 2.736308 37 H 7.328097 8.524919 9.220510 8.867133 7.727954 38 H 9.069095 10.176800 10.678631 10.169330 9.074834 39 H 11.142060 12.144703 12.486247 11.885161 10.879908 40 H 9.980742 10.678205 10.540858 9.680241 8.929555 41 H 7.569521 8.345815 8.295293 7.448842 6.584787 42 H 4.109053 5.062997 5.152587 4.241513 2.992724 43 H 4.490162 5.724924 6.192909 5.541739 4.220986 21 22 23 24 25 21 C 0.000000 22 C 1.374315 0.000000 23 C 3.785386 2.426647 0.000000 24 C 3.525188 2.230302 1.418263 0.000000 25 C 4.814108 3.619919 2.565049 1.473666 0.000000 26 C 6.021418 4.734849 3.021016 2.508414 1.402908 27 C 7.228846 5.999103 4.406745 3.779958 2.423997 28 C 7.439521 6.355958 5.225509 4.271207 2.797673 29 C 6.506510 5.581249 4.983057 3.763632 2.423627 30 C 5.137682 4.197157 3.811568 2.485794 1.404014 31 C 8.822529 7.771431 6.629004 5.701134 4.227615 32 H 6.657830 7.844618 9.862114 10.038221 11.389261 33 H 4.693477 5.290888 6.593537 7.212750 8.652654 34 H 3.897261 4.625214 6.275493 6.624208 8.001428 35 H 6.053668 7.129764 9.235802 8.985259 10.044475 36 H 1.083514 2.079474 4.450778 3.858363 4.929863 37 H 4.831394 3.488704 1.079715 2.246482 2.943277 38 H 6.192455 4.840345 2.711654 2.746430 2.168143 39 H 8.154536 6.879571 5.053509 4.652168 3.404755 40 H 6.996274 6.227234 5.927803 4.630035 3.405284 41 H 4.530099 3.826709 4.095616 2.682831 2.152863 42 H 2.701946 3.870869 6.062361 5.872345 7.072433 43 H 2.746392 3.428860 5.136182 5.313663 6.629534 26 27 28 29 30 26 C 0.000000 27 C 1.387246 0.000000 28 C 2.412464 1.401971 0.000000 29 C 2.793791 2.430701 1.403661 0.000000 30 C 2.420458 2.793912 2.412575 1.385620 0.000000 31 C 3.719254 2.451744 1.429942 2.453851 3.719451 32 H 12.493789 13.753530 14.009574 13.040231 11.708789 33 H 9.465232 10.818422 11.409016 10.752255 9.391294 34 H 9.010427 10.297582 10.679401 9.849768 8.499361 35 H 11.307505 12.352353 12.270666 11.121279 9.956045 36 H 6.248591 7.331779 7.338697 6.258140 4.952944 37 H 2.879283 4.209970 5.260882 5.303655 4.320141 38 H 1.082228 2.127157 3.384369 3.875852 3.410082 39 H 2.145800 1.082286 2.158340 3.411676 3.876191 40 H 3.876301 3.411116 2.159247 1.082519 2.145291 41 H 3.399567 3.875547 3.394343 2.141135 1.081651 42 H 8.246959 9.406173 9.548594 8.559634 7.272199 43 H 7.602602 8.859819 9.252723 8.477762 7.156848 31 32 33 34 35 31 C 0.000000 32 H 15.373207 0.000000 33 H 12.824830 4.171680 0.000000 34 H 12.069145 5.360155 4.038356 0.000000 35 H 13.491039 6.294261 7.471958 4.256141 0.000000 36 H 8.660832 6.855786 5.471598 4.528505 5.871616 37 H 6.590772 10.694373 7.196294 7.026937 10.165849 38 H 4.576991 12.464837 9.167889 8.924434 11.583026 39 H 2.675374 14.614119 11.509048 11.108129 13.324300 40 H 2.676881 13.408251 11.401009 10.364922 11.241066 41 H 4.592248 11.000907 9.006068 7.952829 9.085587 42 H 10.874821 4.611331 3.832606 4.586359 6.184795 43 H 10.628078 5.145575 2.746259 4.559994 7.270530 36 37 38 39 40 36 H 0.000000 37 H 5.527820 0.000000 38 H 6.591022 2.210201 0.000000 39 H 8.324082 4.646092 2.446161 0.000000 40 H 6.593197 6.326952 4.958328 4.305766 0.000000 41 H 4.167526 4.812846 4.305985 4.957829 2.469984 42 H 2.685838 7.033957 8.394840 10.318964 8.921139 43 H 3.297409 5.964661 7.537202 9.658482 9.033314 41 42 43 41 H 0.000000 42 H 6.575363 0.000000 43 H 6.691585 1.776302 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): 0.3068497 0.0580411 0.0547526 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 2788.5936096503 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.38D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-35447.chk" B after Tr= -0.000886 0.000717 -0.000192 Rot= 1.000000 0.000000 -0.000002 -0.000051 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= 38106288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3419. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2445 2012. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3419. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1816 1259. Error on total polarization charges = 0.02574 SCF Done: E(RB3LYP) = -1755.13450822 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.000083150 0.000061076 0.000348139 2 9 -0.000027265 -0.000081116 0.000032863 3 9 0.000145317 0.000072731 -0.000118283 4 8 -0.000035241 -0.000291617 0.000226063 5 1 0.000029227 0.000009216 -0.000117467 6 7 0.000058328 -0.000384798 -0.000140656 7 7 -0.000116727 0.000342513 0.000097378 8 7 0.000082466 0.000085593 -0.000306505 9 7 -0.000000420 -0.000142474 -0.000239132 10 7 -0.000046077 -0.000474616 0.000338154 11 6 -0.000086535 -0.000148836 0.000548520 12 6 0.000012997 0.000102717 -0.000232972 13 6 -0.000001043 0.000037968 0.000036801 14 6 -0.000130953 0.000230381 -0.000229562 15 6 0.000012304 -0.000225945 0.000008484 16 6 0.000125739 0.000179076 -0.000001924 17 6 -0.000078339 -0.000100746 -0.000214854 18 6 0.000080930 0.000070466 0.000108838 19 6 0.000174893 0.000175503 0.000164461 20 6 -0.000388710 0.000096239 -0.000174678 21 6 0.000073024 -0.000121184 0.000132387 22 6 0.000065137 0.000143899 -0.000127061 23 6 0.000042379 0.000013238 -0.000184176 24 6 0.000011185 -0.000123341 0.000207964 25 6 -0.000030407 0.000008024 0.000079367 26 6 0.000023707 -0.000169094 -0.000048109 27 6 -0.000001238 -0.000020372 0.000055678 28 6 0.000001780 -0.000683832 0.000229440 29 6 -0.000044688 0.000234577 0.000043998 30 6 0.000026850 -0.000011226 0.000032451 31 6 0.000075035 0.001030449 -0.000613304 32 1 -0.000034199 -0.000039360 0.000077605 33 1 0.000026315 0.000066735 -0.000033966 34 1 -0.000018174 0.000071888 0.000012559 35 1 0.000013882 -0.000071357 0.000020206 36 1 -0.000004037 -0.000050454 -0.000018566 37 1 -0.000004749 0.000021413 -0.000023849 38 1 -0.000028474 0.000089191 0.000021522 39 1 0.000007202 0.000020646 -0.000055213 40 1 0.000018284 -0.000051155 -0.000019930 41 1 -0.000014320 0.000004911 0.000049070 42 1 0.000057553 -0.000005237 0.000044392 43 1 0.000010211 0.000028310 -0.000016130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030449 RMS 0.000185792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219206 RMS 0.000125651 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= -1.39D-05 DEPred=-2.86D-05 R= 4.86D-01 Trust test= 4.86D-01 RLast= 4.76D-02 DXMaxT set to 4.05D-01 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00595 0.00904 0.01018 0.01084 Eigenvalues --- 0.01165 0.01430 0.01510 0.01610 0.01686 Eigenvalues --- 0.01718 0.01756 0.01775 0.01969 0.02032 Eigenvalues --- 0.02054 0.02069 0.02104 0.02115 0.02121 Eigenvalues --- 0.02123 0.02156 0.02157 0.02175 0.02188 Eigenvalues --- 0.02192 0.02213 0.02241 0.02285 0.02294 Eigenvalues --- 0.02390 0.02439 0.02473 0.02485 0.02607 Eigenvalues --- 0.03653 0.04658 0.05307 0.05525 0.06724 Eigenvalues --- 0.07379 0.07685 0.09445 0.11997 0.12853 Eigenvalues --- 0.15645 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16025 0.16045 Eigenvalues --- 0.16112 0.17430 0.19942 0.20780 0.22030 Eigenvalues --- 0.22110 0.22799 0.22982 0.23590 0.23673 Eigenvalues --- 0.23754 0.24019 0.24316 0.24902 0.24990 Eigenvalues --- 0.24992 0.24998 0.25011 0.25241 0.25370 Eigenvalues --- 0.26006 0.26261 0.26998 0.28146 0.32165 Eigenvalues --- 0.33372 0.34564 0.34694 0.35148 0.35212 Eigenvalues --- 0.35303 0.35521 0.35542 0.35565 0.35694 Eigenvalues --- 0.35735 0.35951 0.36032 0.36125 0.36558 Eigenvalues --- 0.38588 0.40960 0.41016 0.41427 0.41635 Eigenvalues --- 0.42203 0.42998 0.43819 0.45075 0.45175 Eigenvalues --- 0.45452 0.46040 0.46447 0.46594 0.47713 Eigenvalues --- 0.48097 0.48652 0.49248 0.50786 0.52013 Eigenvalues --- 0.52761 0.53400 0.53976 0.54226 0.54976 Eigenvalues --- 0.59251 0.63096 1.30772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.67340558D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02381 0.24880 -0.12178 -0.15083 Iteration 1 RMS(Cart)= 0.00351566 RMS(Int)= 0.00002698 Iteration 2 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37617 0.00001 0.00141 -0.00093 0.00048 3.37665 R2 3.17198 -0.00017 0.00154 -0.00190 -0.00036 3.17162 R3 2.58986 0.00004 -0.00103 0.00100 -0.00002 2.58984 R4 2.64627 0.00006 0.00023 0.00075 0.00097 2.64724 R5 1.82491 -0.00002 0.00002 -0.00006 -0.00004 1.82487 R6 2.67977 0.00027 0.00070 -0.00029 0.00040 2.68017 R7 2.57656 0.00008 -0.00012 0.00016 0.00004 2.57660 R8 2.49991 -0.00025 -0.00011 -0.00025 -0.00035 2.49956 R9 2.57503 -0.00026 0.00057 -0.00080 -0.00023 2.57480 R10 2.49552 -0.00002 -0.00005 0.00002 -0.00003 2.49550 R11 2.55087 0.00008 0.00030 -0.00009 0.00021 2.55107 R12 2.74069 -0.00003 -0.00054 0.00028 -0.00027 2.74043 R13 2.54928 -0.00004 -0.00017 0.00028 0.00012 2.54940 R14 2.51461 0.00021 -0.00024 -0.00009 -0.00033 2.51428 R15 2.18459 0.00016 -0.00015 0.00016 0.00001 2.18460 R16 2.04015 -0.00009 0.00026 -0.00037 -0.00011 2.04004 R17 2.03736 -0.00008 0.00020 -0.00025 -0.00005 2.03731 R18 2.95341 0.00002 -0.00042 0.00052 0.00010 2.95351 R19 2.05156 0.00002 0.00018 -0.00022 -0.00004 2.05152 R20 2.06028 -0.00002 0.00020 -0.00023 -0.00003 2.06025 R21 2.95564 0.00017 -0.00210 0.00149 -0.00061 2.95504 R22 2.81338 0.00011 0.00054 0.00018 0.00072 2.81409 R23 2.64732 -0.00012 0.00020 -0.00032 -0.00012 2.64721 R24 2.64023 0.00024 -0.00085 0.00111 0.00026 2.64048 R25 2.61713 -0.00002 0.00037 -0.00035 0.00001 2.61715 R26 2.04354 -0.00007 0.00023 -0.00022 0.00001 2.04355 R27 2.62833 0.00010 0.00008 -0.00009 -0.00001 2.62832 R28 2.63733 0.00007 -0.00109 0.00122 0.00013 2.63746 R29 2.05565 -0.00005 0.00003 -0.00012 -0.00009 2.05556 R30 2.58677 -0.00015 -0.00093 0.00049 -0.00044 2.58633 R31 2.59708 0.00008 -0.00015 -0.00019 -0.00033 2.59674 R32 2.04754 -0.00005 0.00013 -0.00021 -0.00008 2.04747 R33 2.68013 -0.00008 -0.00040 0.00069 0.00029 2.68042 R34 2.04037 -0.00003 0.00007 -0.00010 -0.00003 2.04033 R35 2.78482 0.00011 -0.00008 0.00021 0.00012 2.78495 R36 2.65111 0.00004 -0.00017 0.00017 0.00000 2.65111 R37 2.65320 0.00005 0.00010 0.00005 0.00015 2.65335 R38 2.62152 0.00004 -0.00012 0.00008 -0.00004 2.62148 R39 2.04511 -0.00010 0.00034 -0.00040 -0.00006 2.04505 R40 2.64934 0.00003 0.00004 0.00000 0.00004 2.64938 R41 2.04522 -0.00006 0.00023 -0.00026 -0.00003 2.04519 R42 2.65254 0.00002 -0.00011 0.00014 0.00003 2.65257 R43 2.70220 -0.00007 0.00011 -0.00019 -0.00008 2.70211 R44 2.61844 -0.00004 -0.00002 -0.00011 -0.00013 2.61831 R45 2.04566 -0.00005 0.00023 -0.00025 -0.00002 2.04564 R46 2.04402 -0.00003 0.00013 -0.00017 -0.00004 2.04398 A1 1.55066 0.00017 -0.00058 0.00062 0.00003 1.55068 A2 1.92523 0.00000 -0.00037 0.00027 -0.00009 1.92513 A3 1.79694 -0.00038 0.00166 -0.00230 -0.00063 1.79631 A4 1.79380 -0.00038 0.00169 -0.00243 -0.00074 1.79305 A5 1.90842 0.00018 -0.00096 0.00126 0.00030 1.90873 A6 2.11782 -0.00014 0.00006 -0.00039 -0.00033 2.11749 A7 2.25692 -0.00004 0.00090 -0.00087 0.00002 2.25694 A8 1.96644 0.00018 -0.00017 0.00041 0.00023 1.96668 A9 2.00134 0.00044 -0.00197 0.00285 0.00087 2.00221 A10 2.15526 -0.00022 0.00101 -0.00139 -0.00039 2.15487 A11 2.12656 -0.00022 0.00096 -0.00145 -0.00048 2.12608 A12 1.92428 0.00013 -0.00042 0.00062 0.00020 1.92448 A13 2.21328 -0.00006 0.00017 -0.00035 -0.00017 2.21311 A14 2.14562 -0.00007 0.00025 -0.00027 -0.00002 2.14560 A15 1.96525 -0.00008 0.00041 -0.00058 -0.00017 1.96507 A16 1.87929 0.00000 -0.00038 0.00071 0.00033 1.87963 A17 1.89940 0.00003 0.00089 -0.00112 -0.00023 1.89917 A18 1.92798 0.00003 -0.00091 0.00110 0.00019 1.92817 A19 1.88130 0.00005 -0.00022 0.00007 -0.00015 1.88116 A20 1.91014 -0.00004 0.00025 -0.00023 0.00002 1.91016 A21 1.82711 0.00009 0.00074 -0.00110 -0.00037 1.82674 A22 1.96049 0.00003 0.00013 0.00019 0.00031 1.96080 A23 1.94699 -0.00008 0.00001 -0.00081 -0.00081 1.94618 A24 1.95241 -0.00011 -0.00069 0.00130 0.00061 1.95303 A25 1.91139 -0.00010 0.00056 -0.00082 -0.00026 1.91114 A26 1.86650 0.00016 -0.00071 0.00117 0.00047 1.86697 A27 2.09588 -0.00002 0.00217 -0.00184 0.00033 2.09621 A28 2.14523 0.00015 -0.00280 0.00296 0.00016 2.14539 A29 2.04163 -0.00013 0.00059 -0.00107 -0.00049 2.04114 A30 2.06660 0.00013 -0.00009 0.00011 0.00002 2.06662 A31 2.14558 -0.00006 0.00054 -0.00031 0.00022 2.14580 A32 2.07008 -0.00007 -0.00054 0.00030 -0.00024 2.06984 A33 2.05424 -0.00005 0.00022 -0.00045 -0.00023 2.05402 A34 2.08318 0.00015 -0.00037 0.00049 0.00012 2.08330 A35 2.14540 -0.00010 0.00016 -0.00005 0.00010 2.14550 A36 2.08489 0.00010 -0.00169 0.00188 0.00019 2.08508 A37 2.06362 -0.00011 0.00132 -0.00137 -0.00006 2.06357 A38 2.13420 0.00001 0.00036 -0.00049 -0.00013 2.13407 A39 2.03591 -0.00014 0.00281 -0.00346 -0.00063 2.03528 A40 2.02825 0.00001 -0.00048 0.00014 -0.00035 2.02789 A41 2.06413 -0.00017 0.00241 -0.00297 -0.00057 2.06357 A42 2.19032 0.00015 -0.00180 0.00267 0.00087 2.19119 A43 2.23724 0.00025 -0.00065 0.00055 -0.00010 2.23714 A44 2.03775 -0.00014 0.00007 -0.00025 -0.00019 2.03757 A45 2.00818 -0.00011 0.00059 -0.00030 0.00028 2.00846 A46 1.95998 -0.00023 0.00026 -0.00053 -0.00028 1.95970 A47 2.19471 0.00025 -0.00055 0.00064 0.00009 2.19481 A48 2.12735 -0.00002 0.00030 -0.00009 0.00021 2.12757 A49 1.95903 0.00001 -0.00011 0.00022 0.00010 1.95913 A50 2.09678 -0.00001 0.00044 -0.00025 0.00019 2.09696 A51 2.22736 -0.00000 -0.00031 0.00002 -0.00029 2.22707 A52 1.98861 -0.00013 0.00065 -0.00074 -0.00009 1.98852 A53 2.11324 0.00009 -0.00055 0.00083 0.00028 2.11352 A54 2.18129 0.00004 -0.00010 -0.00009 -0.00018 2.18110 A55 2.11827 0.00000 0.00043 -0.00036 0.00007 2.11833 A56 2.08526 -0.00001 -0.00008 0.00003 -0.00005 2.08521 A57 2.07966 0.00001 -0.00035 0.00033 -0.00001 2.07964 A58 2.10540 -0.00004 0.00015 -0.00019 -0.00004 2.10536 A59 2.11091 0.00003 -0.00017 0.00027 0.00011 2.11101 A60 2.06685 0.00001 0.00001 -0.00008 -0.00007 2.06678 A61 2.08999 -0.00002 0.00034 -0.00033 0.00001 2.09000 A62 2.09719 -0.00001 0.00002 -0.00008 -0.00006 2.09713 A63 2.09601 0.00003 -0.00036 0.00041 0.00005 2.09606 A64 2.09575 0.00006 -0.00057 0.00063 0.00006 2.09581 A65 2.09326 0.00020 0.00025 -0.00004 0.00022 2.09347 A66 2.09417 -0.00026 0.00032 -0.00059 -0.00027 2.09390 A67 2.09006 -0.00006 0.00034 -0.00042 -0.00008 2.08998 A68 2.09468 0.00005 -0.00038 0.00045 0.00006 2.09474 A69 2.09845 0.00002 0.00004 -0.00003 0.00001 2.09846 A70 2.10551 0.00004 0.00008 -0.00002 0.00006 2.10557 A71 2.08490 0.00002 -0.00047 0.00046 -0.00001 2.08489 A72 2.09277 -0.00006 0.00039 -0.00044 -0.00005 2.09272 A73 3.15589 -0.00122 -0.00175 -0.01753 -0.01928 3.13661 A74 3.14263 -0.00007 -0.00032 -0.00039 -0.00071 3.14193 D1 -0.00820 0.00000 0.00037 -0.00187 -0.00150 -0.00971 D2 3.08256 -0.00001 0.00062 -0.00156 -0.00094 3.08162 D3 0.00331 -0.00001 -0.00015 0.00149 0.00133 0.00464 D4 3.13852 -0.00000 -0.00035 0.00090 0.00054 3.13906 D5 -2.82826 0.00005 0.00484 -0.00061 0.00422 -2.82404 D6 -0.70612 -0.00001 0.00454 0.00037 0.00491 -0.70121 D7 1.38937 0.00016 0.00373 0.00143 0.00516 1.39453 D8 0.00213 -0.00001 0.00003 -0.00041 -0.00038 0.00175 D9 3.13556 0.00002 -0.00034 0.00057 0.00023 3.13579 D10 -0.00208 -0.00000 -0.00006 0.00010 0.00005 -0.00204 D11 -3.14144 0.00002 -0.00089 0.00117 0.00028 -3.14116 D12 -0.00013 -0.00002 -0.00003 -0.00044 -0.00047 -0.00060 D13 -3.13483 -0.00001 0.00056 -0.00084 -0.00028 -3.13511 D14 -0.00126 0.00002 0.00000 0.00053 0.00053 -0.00073 D15 -3.13485 -0.00001 0.00037 -0.00044 -0.00006 -3.13491 D16 0.00147 0.00002 0.00006 0.00022 0.00028 0.00175 D17 3.14093 -0.00001 0.00085 -0.00080 0.00005 3.14099 D18 3.13547 0.00001 -0.00060 0.00066 0.00006 3.13552 D19 -0.00826 -0.00002 0.00019 -0.00036 -0.00017 -0.00843 D20 1.76438 -0.00004 -0.00253 0.00119 -0.00134 1.76304 D21 -0.36518 -0.00003 -0.00138 -0.00032 -0.00170 -0.36688 D22 -2.43409 -0.00000 -0.00195 0.00016 -0.00178 -2.43587 D23 -1.36882 -0.00003 -0.00179 0.00069 -0.00110 -1.36991 D24 2.78481 -0.00002 -0.00064 -0.00082 -0.00146 2.78335 D25 0.71590 0.00000 -0.00121 -0.00033 -0.00154 0.71436 D26 0.01108 0.00001 -0.00049 0.00175 0.00126 0.01234 D27 -3.08193 0.00001 -0.00070 0.00142 0.00072 -3.08120 D28 -0.00869 -0.00002 0.00037 -0.00062 -0.00025 -0.00894 D29 -3.14050 -0.00001 0.00019 -0.00069 -0.00049 -3.14100 D30 1.13978 0.00008 0.00318 -0.00118 0.00200 1.14177 D31 -0.98766 0.00005 0.00294 -0.00143 0.00151 -0.98616 D32 -3.05383 -0.00002 0.00388 -0.00317 0.00071 -3.05312 D33 -3.04162 0.00006 0.00232 0.00012 0.00244 -3.03918 D34 1.11412 0.00003 0.00209 -0.00014 0.00195 1.11607 D35 -0.95205 -0.00004 0.00303 -0.00187 0.00116 -0.95089 D36 -0.95542 0.00005 0.00196 0.00052 0.00248 -0.95293 D37 -3.08286 0.00003 0.00172 0.00027 0.00199 -3.08087 D38 1.13416 -0.00005 0.00266 -0.00146 0.00120 1.13536 D39 -0.02546 0.00002 -0.00103 -0.00085 -0.00188 -0.02733 D40 -3.13381 0.00006 0.00084 -0.00276 -0.00192 -3.13573 D41 2.02346 0.00008 -0.00047 -0.00125 -0.00172 2.02174 D42 -1.08489 0.00011 0.00140 -0.00316 -0.00177 -1.08666 D43 -2.16703 -0.00000 -0.00064 -0.00075 -0.00138 -2.16842 D44 1.00780 0.00003 0.00123 -0.00266 -0.00143 1.00637 D45 0.11535 -0.00001 0.00170 -0.00233 -0.00062 0.11473 D46 -3.03282 -0.00003 0.00236 -0.00310 -0.00074 -3.03356 D47 -1.89903 -0.00001 0.00046 -0.00001 0.00045 -1.89858 D48 1.23598 -0.00003 0.00111 -0.00078 0.00033 1.23631 D49 2.26532 0.00008 0.00139 -0.00181 -0.00042 2.26490 D50 -0.88285 0.00007 0.00205 -0.00259 -0.00054 -0.88339 D51 -3.12409 0.00001 0.00085 -0.00066 0.00020 -3.12389 D52 -0.02944 0.00003 -0.00188 0.00187 -0.00000 -0.02944 D53 -0.01381 -0.00002 -0.00096 0.00122 0.00026 -0.01355 D54 3.08085 0.00001 -0.00369 0.00375 0.00005 3.08090 D55 0.04617 0.00013 -0.00450 0.00527 0.00079 0.04696 D56 -3.12961 -0.00002 -0.00066 -0.00032 -0.00098 -3.13058 D57 -3.06315 0.00016 -0.00271 0.00344 0.00073 -3.06242 D58 0.04426 0.00002 0.00113 -0.00216 -0.00103 0.04322 D59 3.13603 0.00004 0.00003 0.00055 0.00058 3.13660 D60 -0.03481 0.00001 0.00050 0.00006 0.00056 -0.03424 D61 0.03931 0.00001 0.00261 -0.00185 0.00076 0.04007 D62 -3.13153 -0.00002 0.00309 -0.00234 0.00075 -3.13078 D63 -3.11506 -0.00001 0.00027 -0.00094 -0.00066 -3.11572 D64 0.05877 -0.00003 0.00067 -0.00150 -0.00083 0.05794 D65 0.05624 0.00002 -0.00022 -0.00042 -0.00064 0.05560 D66 -3.05311 0.00001 0.00017 -0.00098 -0.00081 -3.05392 D67 -0.02627 -0.00004 0.00032 -0.00042 -0.00010 -0.02637 D68 3.08173 -0.00002 -0.00008 0.00015 0.00008 3.08181 D69 3.08301 -0.00013 0.00304 -0.00390 -0.00084 3.08217 D70 -0.02376 0.00001 -0.00080 0.00175 0.00095 -0.02281 D71 0.05818 -0.00001 -0.00033 -0.00083 -0.00115 0.05702 D72 -3.13881 -0.00002 -0.00006 -0.00049 -0.00055 -3.13936 D73 -3.07693 0.00001 -0.00097 -0.00006 -0.00103 -3.07797 D74 0.00926 -0.00001 -0.00070 0.00027 -0.00043 0.00883 D75 0.00223 0.00002 -0.00008 -0.00086 -0.00094 0.00129 D76 3.13360 0.00001 0.00010 -0.00078 -0.00068 3.13292 D77 -3.13239 0.00001 0.00013 -0.00022 -0.00009 -3.13248 D78 -0.00102 0.00000 0.00031 -0.00014 0.00018 -0.00084 D79 -3.02336 -0.00003 -0.00107 -0.00074 -0.00181 -3.02517 D80 0.11667 -0.00003 -0.00083 -0.00098 -0.00181 0.11486 D81 0.12914 -0.00002 -0.00127 -0.00082 -0.00209 0.12705 D82 -3.01402 -0.00002 -0.00103 -0.00106 -0.00208 -3.01610 D83 3.14108 -0.00001 0.00055 -0.00050 0.00005 3.14113 D84 0.00761 -0.00001 0.00067 -0.00069 -0.00002 0.00759 D85 0.00104 -0.00000 0.00030 -0.00026 0.00004 0.00109 D86 -3.13243 -0.00000 0.00043 -0.00046 -0.00003 -3.13245 D87 3.14072 0.00000 -0.00048 0.00044 -0.00004 3.14068 D88 0.00198 0.00001 -0.00065 0.00059 -0.00006 0.00192 D89 -0.00240 0.00000 -0.00024 0.00021 -0.00003 -0.00243 D90 -3.14114 0.00000 -0.00041 0.00036 -0.00005 -3.14120 D91 0.00059 0.00000 -0.00014 0.00013 -0.00000 0.00058 D92 -3.13899 0.00000 -0.00005 -0.00001 -0.00005 -3.13905 D93 3.13426 0.00000 -0.00026 0.00032 0.00006 3.13433 D94 -0.00532 0.00000 -0.00017 0.00019 0.00002 -0.00530 D95 -0.00090 0.00000 -0.00010 0.00005 -0.00005 -0.00095 D96 3.14090 0.00000 -0.00010 0.00003 -0.00007 3.14083 D97 3.13868 0.00000 -0.00019 0.00019 0.00000 3.13868 D98 -0.00270 0.00000 -0.00019 0.00017 -0.00002 -0.00273 D99 -0.00044 -0.00000 0.00016 -0.00010 0.00006 -0.00038 D100 3.14064 0.00000 0.00018 -0.00010 0.00008 3.14072 D101 3.14095 -0.00000 0.00016 -0.00008 0.00008 3.14103 D102 -0.00116 -0.00000 0.00018 -0.00008 0.00010 -0.00106 D103 0.00210 0.00000 0.00001 -0.00003 -0.00002 0.00208 D104 3.14083 0.00000 0.00018 -0.00018 0.00001 3.14083 D105 -3.13897 -0.00000 -0.00001 -0.00003 -0.00004 -3.13901 D106 -0.00024 -0.00000 0.00016 -0.00018 -0.00002 -0.00026 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.035189 0.001800 NO RMS Displacement 0.003515 0.001200 NO Predicted change in Energy=-1.654828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111176 5.354135 7.709294 2 9 0 -0.396037 7.469687 1.392188 3 9 0 2.904508 10.181031 4.795940 4 8 0 2.643047 5.930105 5.018199 5 1 0 1.708216 5.732095 4.878831 6 7 0 5.320253 6.018318 1.714952 7 7 0 4.970522 8.093499 2.539626 8 7 0 4.765639 7.155291 3.506201 9 7 0 1.846738 7.741426 8.744583 10 7 0 0.001467 9.102110 16.008843 11 6 0 5.298927 7.362898 1.489744 12 6 0 4.979040 5.926474 2.989587 13 6 0 4.370798 7.531116 4.850022 14 6 0 2.841643 7.331772 5.104379 15 6 0 1.971008 8.120171 4.072053 16 6 0 1.143616 7.428933 3.177643 17 6 0 0.403821 8.161201 2.264117 18 6 0 0.416191 9.551362 2.222242 19 6 0 1.253180 10.256882 3.088048 20 6 0 1.999267 9.512783 3.961441 21 6 0 2.490602 7.850895 6.455253 22 6 0 2.145529 7.135727 7.576731 23 6 0 1.712772 5.516380 9.331577 24 6 0 1.610876 6.874948 9.726323 25 6 0 1.265793 7.336820 11.082594 26 6 0 1.151463 6.437582 12.153320 27 6 0 0.826350 6.889316 13.424004 28 6 0 0.609008 8.257166 13.641568 29 6 0 0.721318 9.165419 12.577248 30 6 0 1.048032 8.704824 11.311996 31 6 0 0.272757 8.727342 14.949420 32 1 0 5.536228 7.810662 0.536536 33 1 0 4.877740 5.022006 3.567491 34 1 0 1.089420 6.349517 3.140895 35 1 0 -0.256604 10.051303 1.528975 36 1 0 2.511646 8.926376 6.584905 37 1 0 1.559348 4.639520 9.942581 38 1 0 1.321344 5.378305 12.011115 39 1 0 0.742463 6.189164 14.245014 40 1 0 0.552496 10.221253 12.746181 41 1 0 1.134553 9.402372 10.489888 42 1 0 4.647888 8.570457 4.996847 43 1 0 4.910956 6.907360 5.562606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.118112 0.000000 3 F 5.693499 5.461732 0.000000 4 O 2.802967 4.975369 4.264754 0.000000 5 H 2.883878 4.427616 4.607712 0.965681 0.000000 6 N 6.831651 5.906489 5.714586 4.252840 4.810288 7 N 6.511947 5.523197 3.703668 4.029980 4.657333 8 N 5.287374 5.586662 3.779198 2.879689 3.641076 9 N 2.615513 7.691658 4.760496 4.219115 4.358971 10 N 9.347764 14.712900 11.632752 11.740265 11.753601 11 C 7.271843 5.696800 4.960448 4.642907 5.199869 12 C 5.552284 5.815896 5.066344 3.093888 3.782238 13 C 4.245065 5.889237 3.029023 2.361492 3.213511 14 C 3.351151 4.927673 2.866594 1.418287 1.973448 15 C 4.571665 3.634241 2.375411 2.478551 2.534335 16 C 5.077088 2.357974 3.646048 2.807565 2.468212 17 C 6.359610 1.370484 4.091855 4.192480 3.799833 18 C 7.113187 2.383711 3.634849 5.088198 4.828415 19 C 6.791834 3.655724 2.376874 4.937429 4.887500 20 C 5.599400 4.063592 1.400859 3.790352 3.901271 21 C 2.819644 5.840602 2.890358 2.403705 2.754368 22 C 1.786847 6.694749 4.193176 2.871783 3.072472 23 C 1.678348 8.443719 6.614469 4.431909 4.457970 24 C 2.575185 8.592975 6.075553 4.911674 4.981341 25 C 4.003107 9.832767 7.092034 6.375937 6.423204 26 C 4.673786 10.920713 8.439053 7.307004 7.329793 27 C 6.055201 12.107669 9.465601 8.653209 8.668150 28 C 6.773180 12.315744 9.338935 9.160514 9.185303 29 C 6.336762 11.367918 8.145338 8.443904 8.486889 30 C 5.033573 10.100173 6.934312 7.060809 7.117483 31 C 8.196202 13.631857 10.589263 10.586405 10.604188 32 H 8.319493 6.003346 5.539595 5.656173 6.150581 33 H 4.991866 6.207721 5.658469 2.814791 3.502817 34 H 4.785921 2.553300 4.551287 2.472636 1.945389 35 H 8.115794 2.588995 4.547804 6.129186 5.808408 36 H 3.766369 6.127061 2.220111 3.383707 3.709396 37 H 2.408891 9.216430 7.681517 5.204763 5.182416 38 H 4.373795 10.958326 8.810865 7.138086 7.151525 39 H 6.729508 12.966536 10.483054 9.424089 9.426927 40 H 7.175552 11.721092 8.290954 9.083285 9.131452 41 H 5.007367 9.425823 6.013327 6.653689 6.729337 42 H 4.912943 6.296542 2.381950 3.315313 4.088019 43 H 3.854809 6.772944 3.915423 2.528798 3.479417 6 7 8 9 10 6 N 0.000000 7 N 2.260260 0.000000 8 N 2.192916 1.362527 0.000000 9 N 8.028083 6.955823 6.025295 0.000000 10 N 15.560032 14.391964 13.520484 7.617477 0.000000 11 C 1.363477 1.320560 2.096091 8.043232 15.552883 12 C 1.322708 2.213263 1.349970 6.798922 14.295521 13 C 3.608142 2.452320 1.450172 4.645720 12.086288 14 C 4.399646 3.419110 2.507404 3.795884 11.406491 15 C 4.603385 3.368402 3.010173 4.689501 12.137967 16 C 4.644739 3.936232 3.647174 5.619862 12.990139 17 C 5.391181 4.575505 4.645437 6.652417 13.782768 18 C 6.065440 4.792497 5.129075 6.918328 13.800152 19 C 6.032570 4.335854 4.704475 6.219020 13.032545 20 C 5.318548 3.586682 3.663035 5.102883 12.218828 21 C 5.816848 4.641228 3.789006 2.380667 9.951503 22 C 6.759285 5.854088 4.840927 1.349083 8.919875 23 C 8.442680 7.961475 6.777981 2.305068 7.769936 24 C 8.869913 8.026251 6.980046 1.330500 6.857150 25 C 10.292221 9.342371 8.347671 2.442847 5.383558 26 C 11.247850 10.476182 9.399470 3.715227 4.825687 27 C 12.572021 11.708711 10.674809 4.864593 3.501183 28 C 13.017390 11.929070 11.009876 5.077246 2.585929 29 C 12.208354 10.952561 10.133165 4.240713 3.506856 30 C 10.843083 9.628818 8.783626 2.856165 4.828406 31 C 14.421067 13.284342 12.393732 6.476840 1.156039 32 H 2.155878 2.100569 3.137233 8.999398 16.483134 33 H 2.149501 3.240245 2.137107 6.586691 13.971848 34 H 4.476935 4.297203 3.781177 5.823423 13.203957 35 H 6.884830 5.672500 6.125294 7.862860 14.513240 36 H 6.329417 4.806666 4.206619 2.551552 9.754101 37 H 9.150922 8.852673 7.618162 3.337606 7.690334 38 H 11.063990 10.507040 9.346358 4.065786 5.620554 39 H 13.341207 12.590436 11.508320 5.820969 3.485028 40 H 12.731229 11.323430 10.607918 4.882355 3.493004 41 H 10.294242 8.923816 8.185722 2.512378 5.642065 42 H 4.211452 2.523790 2.058783 4.751764 11.963943 43 H 3.970184 3.247904 2.076388 4.495562 11.749208 11 12 13 14 15 11 C 0.000000 12 C 2.101231 0.000000 13 C 3.490156 2.531018 0.000000 14 C 4.370904 3.318987 1.562930 0.000000 15 C 4.279816 3.877150 2.590601 1.563737 0.000000 16 C 4.485529 4.123497 3.636207 2.570029 1.400841 17 C 5.019861 5.143242 4.777115 3.833800 2.392988 18 C 5.400651 5.877774 5.159995 4.372198 2.808481 19 C 5.224729 5.713507 4.500433 3.891667 2.459488 20 C 4.649629 4.762894 3.215703 2.602444 1.397284 21 C 5.725479 4.680445 2.492822 1.489154 2.454002 22 C 6.859077 5.525665 3.541624 2.575953 3.644496 23 C 8.818417 7.145455 5.586466 4.737003 5.874436 24 C 9.037757 7.591294 5.641457 4.804773 5.800952 25 C 10.406230 9.015212 6.965900 6.182426 7.089334 26 C 11.479091 9.944123 8.055936 7.303688 8.295157 27 C 12.753619 11.271600 9.299902 8.571659 9.501801 28 C 13.056105 11.747085 9.590073 8.872689 9.666924 29 C 12.129976 10.979171 8.700556 7.981341 8.659827 30 C 10.786451 9.614289 7.360399 6.605817 7.321918 31 C 14.432151 13.154146 10.964613 10.269938 11.025871 32 H 1.079541 3.142942 4.476889 5.324970 5.030553 33 H 3.158197 1.078099 2.863129 3.441328 4.278119 34 H 4.633917 3.915482 3.883907 2.808982 2.186199 35 H 6.171951 6.823457 6.228447 5.456968 3.893427 36 H 6.014488 5.292802 2.900520 2.200822 2.693823 37 H 9.635958 7.854596 6.496132 5.683370 6.837213 38 H 11.421867 9.750242 8.075582 7.336917 8.424286 39 H 13.595438 12.029224 10.160291 9.447926 10.427235 40 H 12.546162 11.542554 9.174181 8.484482 9.036991 41 H 10.124430 9.116824 6.766312 6.017080 6.597902 42 H 3.765876 3.336076 1.085618 2.192812 2.867697 43 H 4.116581 2.754487 1.090238 2.161517 3.512258 16 17 18 19 20 16 C 0.000000 17 C 1.384934 0.000000 18 C 2.438574 1.390846 0.000000 19 C 2.831488 2.406689 1.395683 0.000000 20 C 2.385143 2.693163 2.352112 1.368629 0.000000 21 C 3.568634 4.692181 5.011302 4.319497 3.036837 22 C 4.521258 5.684102 6.123435 5.539510 4.329216 23 C 6.469366 7.658813 8.276765 7.852721 6.700125 24 C 6.588659 7.667851 8.056159 7.458694 6.351605 25 C 7.906432 8.898772 9.172342 8.511151 7.482220 26 C 9.030261 10.066090 10.433723 9.837508 8.791047 27 C 10.265464 11.240075 11.521032 10.879093 9.889307 28 C 10.510257 11.379706 11.494048 10.760604 9.859729 29 C 9.567982 10.366770 10.366687 9.566560 8.716991 30 C 8.234363 9.087060 9.150928 8.371636 7.455757 31 C 11.875141 12.698606 12.754632 11.999702 11.150490 32 H 5.139670 5.426694 5.664487 5.553260 5.209346 33 H 4.459704 5.618655 6.498475 6.385235 5.348634 34 H 1.081401 2.126261 3.398378 3.911153 3.392251 35 H 3.399345 2.132857 1.087756 2.180005 3.360930 36 H 3.965258 4.868021 4.879997 3.947403 2.736598 37 H 7.329259 8.526212 9.221531 8.867531 7.727629 38 H 9.070110 10.177934 10.679689 10.169872 9.074731 39 H 11.143816 12.146831 12.488309 11.886338 10.880159 40 H 9.985158 10.683613 10.546119 9.683582 8.931222 41 H 7.573868 8.350916 8.300134 7.451946 6.586391 42 H 4.110049 5.064327 5.154403 4.244005 2.995870 43 H 4.489203 5.724196 6.192875 5.542749 4.222546 21 22 23 24 25 21 C 0.000000 22 C 1.374137 0.000000 23 C 3.785263 2.426736 0.000000 24 C 3.525094 2.230382 1.418419 0.000000 25 C 4.814221 3.620145 2.565122 1.473730 0.000000 26 C 6.021521 4.735055 3.020913 2.508519 1.402909 27 C 7.228960 5.999296 4.406660 3.780017 2.423957 28 C 7.439662 6.356160 5.225535 4.271230 2.797633 29 C 6.506701 5.581504 4.983256 3.763687 2.423678 30 C 5.137914 4.197472 3.811838 2.485880 1.404094 31 C 8.822577 7.771554 6.629033 5.701111 4.227530 32 H 6.656475 7.843260 9.860796 10.036739 11.387734 33 H 4.694700 5.292145 6.594400 7.213668 8.653398 34 H 3.899027 4.627108 6.277517 6.626903 8.004777 35 H 6.054515 7.130650 9.237129 8.987392 10.047774 36 H 1.083472 2.079468 4.450896 3.858530 4.930319 37 H 4.831316 3.488825 1.079698 2.246455 2.942997 38 H 6.192615 4.840618 2.711495 2.746643 2.168183 39 H 8.154613 6.879722 5.053315 4.652204 3.404686 40 H 6.996472 6.227474 5.928034 4.630061 3.405329 41 H 4.530368 3.827041 4.095968 2.682870 2.152912 42 H 2.701593 3.869891 6.060708 5.870787 7.070838 43 H 2.746852 3.428767 5.135012 5.313015 6.628871 26 27 28 29 30 26 C 0.000000 27 C 1.387227 0.000000 28 C 2.412473 1.401993 0.000000 29 C 2.793892 2.430776 1.403679 0.000000 30 C 2.420519 2.793884 2.412477 1.385551 0.000000 31 C 3.719314 2.451876 1.429898 2.453634 3.719195 32 H 12.492445 13.752042 14.007809 13.038307 11.707005 33 H 9.466016 10.819032 11.409442 10.752648 9.391867 34 H 9.013069 10.300627 10.683354 9.854418 8.503886 35 H 11.310099 12.355673 12.275305 11.126790 9.961054 36 H 6.249116 7.332333 7.339235 6.258641 4.953448 37 H 2.878674 4.209415 5.260514 5.303538 4.320120 38 H 1.082196 2.127070 3.384322 3.875922 3.410161 39 H 2.145734 1.082269 2.158376 3.411742 3.876146 40 H 3.876392 3.411193 2.159294 1.082509 2.145227 41 H 3.399599 3.875497 3.394227 2.141023 1.081629 42 H 8.245560 9.404646 9.546827 8.557711 7.270360 43 H 7.602105 8.859228 9.251938 8.476857 7.156015 31 32 33 34 35 31 C 0.000000 32 H 15.371261 0.000000 33 H 12.825120 4.170959 0.000000 34 H 12.073204 5.356466 4.036785 0.000000 35 H 13.495979 6.289857 7.470667 4.255971 0.000000 36 H 8.661256 6.853880 5.472412 4.530357 5.872912 37 H 6.590450 10.693241 7.197207 7.029071 10.167292 38 H 4.577031 12.463851 9.168953 8.926245 11.584563 39 H 2.675660 14.612727 11.509660 11.110695 13.327111 40 H 2.676618 13.406116 11.401239 10.370156 11.247632 41 H 4.591925 10.998978 9.006589 7.957994 9.091447 42 H 10.872907 4.610944 3.832414 4.586919 6.186524 43 H 10.627206 5.144735 2.745204 4.558509 7.270367 36 37 38 39 40 36 H 0.000000 37 H 5.527928 0.000000 38 H 6.591615 2.209363 0.000000 39 H 8.324638 4.645387 2.445996 0.000000 40 H 6.593656 6.326900 4.958386 4.305848 0.000000 41 H 4.167956 4.812978 4.306059 4.957762 2.469860 42 H 2.685542 7.032186 8.393789 10.317533 8.919055 43 H 3.298214 5.963267 7.537016 9.657968 9.032265 41 42 43 41 H 0.000000 42 H 6.573364 0.000000 43 H 6.690622 1.776283 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): 0.3071506 0.0580177 0.0547416 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 2788.5932270531 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-35447.chk" B after Tr= 0.000974 0.000020 -0.000681 Rot= 1.000000 -0.000033 -0.000013 -0.000062 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 3.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3507 1171. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 902 536. Error on total polarization charges = 0.02574 SCF Done: E(RB3LYP) = -1755.13451722 A.U. after 15 cycles NFock= 15 Conv=0.81D-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 0.000059821 0.000098545 0.000317471 2 9 -0.000027090 -0.000073506 -0.000009539 3 9 0.000041633 -0.000044203 -0.000154326 4 8 -0.000065001 -0.000212852 0.000129868 5 1 0.000011131 -0.000002905 -0.000095671 6 7 0.000069830 -0.000136485 -0.000128018 7 7 0.000007938 0.000034593 0.000006805 8 7 0.000014978 0.000028240 -0.000133022 9 7 0.000074927 -0.000039414 -0.000266625 10 7 -0.000052441 0.000260345 0.000043494 11 6 -0.000062368 0.000045088 0.000099417 12 6 -0.000036122 0.000070262 0.000036296 13 6 -0.000068969 0.000003881 0.000085152 14 6 -0.000130427 0.000111395 0.000039908 15 6 -0.000007212 -0.000081779 -0.000004479 16 6 0.000118274 0.000141602 -0.000002916 17 6 -0.000088853 -0.000076337 -0.000197381 18 6 0.000038616 0.000037118 0.000098185 19 6 0.000051874 0.000174266 0.000090356 20 6 -0.000007258 0.000096998 -0.000008822 21 6 0.000081989 -0.000127613 -0.000078866 22 6 -0.000060873 0.000029674 -0.000042728 23 6 -0.000070094 0.000054136 -0.000174430 24 6 0.000030316 -0.000197855 0.000274742 25 6 -0.000023997 0.000099201 0.000035641 26 6 0.000016219 -0.000100810 -0.000051838 27 6 -0.000029623 -0.000029668 0.000205887 28 6 -0.000019387 0.000202256 -0.000110571 29 6 -0.000014557 0.000086683 0.000003475 30 6 0.000046415 -0.000053354 -0.000068926 31 6 0.000094099 -0.000529821 0.000009627 32 1 -0.000012965 -0.000025400 0.000023320 33 1 0.000013037 0.000060217 0.000002055 34 1 -0.000020012 0.000062388 0.000028166 35 1 -0.000013367 -0.000064300 -0.000003748 36 1 0.000002120 -0.000023601 0.000005929 37 1 -0.000008703 -0.000002543 -0.000033087 38 1 -0.000029281 0.000072484 0.000025024 39 1 0.000004723 0.000023779 -0.000038393 40 1 0.000017319 -0.000045775 -0.000018158 41 1 -0.000008595 0.000002329 0.000023420 42 1 0.000059835 0.000026119 0.000018477 43 1 0.000002102 0.000046622 0.000018827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529821 RMS 0.000100847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515425 RMS 0.000074154 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= -8.99D-06 DEPred=-1.65D-05 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 6.8081D-01 7.0382D-02 Trust test= 5.43D-01 RLast= 2.35D-02 DXMaxT set to 4.05D-01 ITU= 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00644 0.00851 0.01021 0.01085 Eigenvalues --- 0.01180 0.01440 0.01512 0.01610 0.01687 Eigenvalues --- 0.01724 0.01757 0.01775 0.01971 0.02049 Eigenvalues --- 0.02055 0.02106 0.02115 0.02121 0.02122 Eigenvalues --- 0.02156 0.02157 0.02159 0.02188 0.02192 Eigenvalues --- 0.02195 0.02232 0.02246 0.02284 0.02306 Eigenvalues --- 0.02395 0.02438 0.02480 0.02498 0.03159 Eigenvalues --- 0.04070 0.04663 0.05461 0.06588 0.07052 Eigenvalues --- 0.07624 0.08549 0.09450 0.12170 0.12856 Eigenvalues --- 0.15774 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16009 0.16041 0.16046 Eigenvalues --- 0.16125 0.17424 0.19748 0.21724 0.22041 Eigenvalues --- 0.22134 0.22696 0.22983 0.23604 0.23698 Eigenvalues --- 0.23776 0.24051 0.24423 0.24917 0.24989 Eigenvalues --- 0.24998 0.25010 0.25114 0.25316 0.25765 Eigenvalues --- 0.26050 0.26459 0.26993 0.27750 0.31469 Eigenvalues --- 0.33419 0.34325 0.34616 0.35124 0.35173 Eigenvalues --- 0.35319 0.35520 0.35543 0.35572 0.35691 Eigenvalues --- 0.35749 0.35860 0.36033 0.36121 0.36198 Eigenvalues --- 0.38506 0.40852 0.41003 0.41415 0.41592 Eigenvalues --- 0.42201 0.42863 0.43965 0.45166 0.45235 Eigenvalues --- 0.45568 0.46088 0.46451 0.46631 0.47631 Eigenvalues --- 0.48079 0.48677 0.49135 0.50669 0.51595 Eigenvalues --- 0.52752 0.53402 0.54173 0.54229 0.54995 Eigenvalues --- 0.59048 0.62607 1.30809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-8.89646090D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80758 0.14569 0.16012 -0.03208 -0.08131 Iteration 1 RMS(Cart)= 0.00409250 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37665 -0.00004 0.00050 -0.00056 -0.00006 3.37660 R2 3.17162 -0.00014 0.00082 -0.00115 -0.00032 3.17129 R3 2.58984 0.00006 -0.00046 0.00054 0.00008 2.58991 R4 2.64724 -0.00009 -0.00018 0.00020 0.00002 2.64726 R5 1.82487 0.00000 0.00002 -0.00004 -0.00002 1.82485 R6 2.68017 0.00022 0.00021 0.00014 0.00035 2.68052 R7 2.57660 0.00005 -0.00007 0.00014 0.00007 2.57667 R8 2.49956 0.00004 0.00006 -0.00014 -0.00007 2.49948 R9 2.57480 -0.00005 0.00034 -0.00050 -0.00016 2.57464 R10 2.49550 -0.00001 -0.00001 -0.00000 -0.00001 2.49548 R11 2.55107 -0.00005 0.00008 -0.00008 -0.00000 2.55107 R12 2.74043 0.00006 -0.00017 0.00022 0.00005 2.74048 R13 2.54940 -0.00005 -0.00010 0.00008 -0.00001 2.54938 R14 2.51428 0.00026 0.00000 0.00024 0.00025 2.51453 R15 2.18460 0.00014 -0.00007 0.00014 0.00007 2.18466 R16 2.04004 -0.00003 0.00016 -0.00025 -0.00009 2.03994 R17 2.03731 -0.00005 0.00010 -0.00020 -0.00010 2.03722 R18 2.95351 0.00001 -0.00023 0.00030 0.00007 2.95358 R19 2.05152 0.00004 0.00011 -0.00007 0.00004 2.05156 R20 2.06025 -0.00001 0.00011 -0.00014 -0.00003 2.06022 R21 2.95504 0.00014 -0.00082 0.00105 0.00023 2.95526 R22 2.81409 -0.00003 0.00002 -0.00000 0.00002 2.81411 R23 2.64721 -0.00007 0.00015 -0.00025 -0.00010 2.64711 R24 2.64048 0.00013 -0.00052 0.00067 0.00015 2.64063 R25 2.61715 0.00001 0.00018 -0.00018 -0.00000 2.61714 R26 2.04355 -0.00006 0.00010 -0.00021 -0.00011 2.04344 R27 2.62832 0.00007 0.00002 0.00005 0.00007 2.62838 R28 2.63746 0.00012 -0.00052 0.00070 0.00018 2.63763 R29 2.05556 -0.00002 0.00005 -0.00010 -0.00005 2.05551 R30 2.58633 0.00002 -0.00028 0.00024 -0.00003 2.58630 R31 2.59674 0.00012 0.00005 0.00007 0.00012 2.59686 R32 2.04747 -0.00002 0.00009 -0.00010 -0.00001 2.04746 R33 2.68042 -0.00009 -0.00027 0.00019 -0.00007 2.68035 R34 2.04033 -0.00002 0.00004 -0.00008 -0.00003 2.04030 R35 2.78495 0.00006 -0.00007 0.00020 0.00013 2.78508 R36 2.65111 0.00006 -0.00008 0.00016 0.00008 2.65120 R37 2.65335 -0.00004 -0.00001 -0.00002 -0.00004 2.65332 R38 2.62148 0.00006 -0.00003 0.00010 0.00008 2.62156 R39 2.04505 -0.00008 0.00018 -0.00032 -0.00015 2.04491 R40 2.64938 -0.00004 -0.00000 -0.00004 -0.00004 2.64934 R41 2.04519 -0.00005 0.00012 -0.00020 -0.00008 2.04511 R42 2.65257 0.00005 -0.00007 0.00013 0.00006 2.65263 R43 2.70211 -0.00005 0.00008 -0.00016 -0.00008 2.70204 R44 2.61831 0.00002 0.00004 -0.00003 0.00001 2.61832 R45 2.04564 -0.00005 0.00011 -0.00020 -0.00008 2.04556 R46 2.04398 -0.00002 0.00008 -0.00011 -0.00003 2.04395 A1 1.55068 0.00015 -0.00024 0.00060 0.00035 1.55103 A2 1.92513 0.00002 -0.00013 0.00019 0.00006 1.92519 A3 1.79631 -0.00012 0.00096 -0.00153 -0.00057 1.79574 A4 1.79305 -0.00005 0.00102 -0.00149 -0.00047 1.79258 A5 1.90873 0.00002 -0.00055 0.00072 0.00017 1.90889 A6 2.11749 0.00001 0.00012 -0.00019 -0.00007 2.11742 A7 2.25694 -0.00003 0.00043 -0.00053 -0.00010 2.25684 A8 1.96668 0.00013 -0.00010 0.00056 0.00046 1.96714 A9 2.00221 0.00009 -0.00118 0.00181 0.00063 2.00284 A10 2.15487 -0.00006 0.00058 -0.00093 -0.00035 2.15452 A11 2.12608 -0.00003 0.00060 -0.00088 -0.00028 2.12580 A12 1.92448 0.00006 -0.00024 0.00049 0.00025 1.92472 A13 2.21311 0.00000 0.00012 -0.00017 -0.00005 2.21306 A14 2.14560 -0.00006 0.00012 -0.00032 -0.00020 2.14540 A15 1.96507 -0.00003 0.00024 -0.00032 -0.00008 1.96500 A16 1.87963 -0.00003 -0.00037 0.00017 -0.00020 1.87942 A17 1.89917 0.00005 0.00059 -0.00033 0.00027 1.89943 A18 1.92817 0.00002 -0.00055 0.00059 0.00004 1.92821 A19 1.88116 0.00002 0.00001 0.00020 0.00021 1.88136 A20 1.91016 -0.00003 0.00010 -0.00034 -0.00023 1.90992 A21 1.82674 0.00014 0.00056 -0.00024 0.00031 1.82706 A22 1.96080 0.00000 0.00007 0.00053 0.00060 1.96140 A23 1.94618 -0.00006 0.00026 -0.00028 -0.00002 1.94616 A24 1.95303 -0.00016 -0.00063 0.00018 -0.00045 1.95258 A25 1.91114 -0.00010 0.00025 -0.00095 -0.00069 1.91044 A26 1.86697 0.00017 -0.00049 0.00068 0.00019 1.86716 A27 2.09621 -0.00003 0.00102 -0.00076 0.00025 2.09646 A28 2.14539 0.00009 -0.00146 0.00145 -0.00001 2.14537 A29 2.04114 -0.00006 0.00041 -0.00067 -0.00026 2.04089 A30 2.06662 0.00013 -0.00004 0.00033 0.00029 2.06691 A31 2.14580 -0.00007 0.00021 -0.00024 -0.00004 2.14576 A32 2.06984 -0.00006 -0.00021 -0.00001 -0.00022 2.06961 A33 2.05402 -0.00002 0.00018 -0.00024 -0.00006 2.05396 A34 2.08330 0.00013 -0.00021 0.00054 0.00033 2.08364 A35 2.14550 -0.00012 0.00003 -0.00033 -0.00030 2.14520 A36 2.08508 0.00008 -0.00083 0.00110 0.00027 2.08535 A37 2.06357 -0.00011 0.00061 -0.00100 -0.00039 2.06317 A38 2.13407 0.00003 0.00022 -0.00009 0.00013 2.13420 A39 2.03528 -0.00008 0.00148 -0.00183 -0.00034 2.03494 A40 2.02789 -0.00001 -0.00020 -0.00001 -0.00021 2.02768 A41 2.06357 -0.00004 0.00136 -0.00148 -0.00012 2.06345 A42 2.19119 0.00005 -0.00109 0.00138 0.00029 2.19148 A43 2.23714 0.00024 -0.00022 0.00093 0.00071 2.23785 A44 2.03757 -0.00011 0.00005 -0.00048 -0.00043 2.03714 A45 2.00846 -0.00013 0.00018 -0.00046 -0.00028 2.00818 A46 1.95970 -0.00017 0.00015 -0.00065 -0.00050 1.95919 A47 2.19481 0.00022 -0.00024 0.00077 0.00053 2.19534 A48 2.12757 -0.00005 0.00009 -0.00015 -0.00006 2.12751 A49 1.95913 0.00001 -0.00009 0.00011 0.00001 1.95914 A50 2.09696 -0.00003 0.00016 -0.00020 -0.00005 2.09691 A51 2.22707 0.00002 -0.00005 0.00010 0.00005 2.22711 A52 1.98852 -0.00012 0.00031 -0.00061 -0.00031 1.98821 A53 2.11352 0.00005 -0.00033 0.00050 0.00017 2.11370 A54 2.18110 0.00007 0.00003 0.00010 0.00013 2.18123 A55 2.11833 0.00000 0.00020 -0.00017 0.00003 2.11836 A56 2.08521 -0.00002 -0.00003 -0.00001 -0.00005 2.08516 A57 2.07964 0.00001 -0.00016 0.00019 0.00002 2.07967 A58 2.10536 0.00001 0.00008 -0.00006 0.00002 2.10539 A59 2.11101 0.00001 -0.00011 0.00018 0.00006 2.11108 A60 2.06678 -0.00003 0.00003 -0.00012 -0.00009 2.06669 A61 2.09000 -0.00005 0.00016 -0.00028 -0.00011 2.08988 A62 2.09713 0.00002 0.00003 0.00000 0.00004 2.09717 A63 2.09606 0.00003 -0.00019 0.00027 0.00008 2.09613 A64 2.09581 0.00005 -0.00029 0.00042 0.00013 2.09594 A65 2.09347 -0.00012 0.00010 -0.00024 -0.00014 2.09333 A66 2.09390 0.00008 0.00020 -0.00018 0.00002 2.09392 A67 2.08998 -0.00001 0.00018 -0.00024 -0.00006 2.08992 A68 2.09474 0.00002 -0.00021 0.00029 0.00008 2.09482 A69 2.09846 -0.00001 0.00002 -0.00005 -0.00002 2.09844 A70 2.10557 -0.00001 0.00003 -0.00003 -0.00000 2.10557 A71 2.08489 0.00002 -0.00022 0.00031 0.00008 2.08497 A72 2.09272 -0.00001 0.00020 -0.00028 -0.00008 2.09264 A73 3.13661 0.00052 0.00194 0.00394 0.00588 3.14249 A74 3.14193 -0.00002 -0.00008 -0.00095 -0.00104 3.14089 D1 -0.00971 0.00007 0.00016 0.00144 0.00160 -0.00811 D2 3.08162 0.00003 0.00029 0.00067 0.00097 3.08259 D3 0.00464 -0.00007 -0.00001 -0.00179 -0.00180 0.00284 D4 3.13906 -0.00002 -0.00021 -0.00035 -0.00057 3.13849 D5 -2.82404 0.00006 0.00093 0.00149 0.00243 -2.82161 D6 -0.70121 -0.00004 0.00056 0.00186 0.00242 -0.69879 D7 1.39453 0.00014 0.00016 0.00291 0.00307 1.39760 D8 0.00175 0.00002 -0.00001 0.00024 0.00023 0.00198 D9 3.13579 0.00001 -0.00018 0.00043 0.00025 3.13604 D10 -0.00204 -0.00001 -0.00001 -0.00020 -0.00021 -0.00224 D11 -3.14116 0.00000 -0.00046 0.00069 0.00023 -3.14093 D12 -0.00060 0.00001 -0.00003 0.00005 0.00002 -0.00058 D13 -3.13511 0.00001 0.00025 -0.00013 0.00011 -3.13500 D14 -0.00073 -0.00002 0.00003 -0.00018 -0.00016 -0.00088 D15 -3.13491 -0.00001 0.00019 -0.00036 -0.00017 -3.13508 D16 0.00175 0.00000 0.00003 0.00010 0.00013 0.00188 D17 3.14099 -0.00001 0.00046 -0.00074 -0.00028 3.14070 D18 3.13552 -0.00000 -0.00028 0.00030 0.00002 3.13554 D19 -0.00843 -0.00002 0.00015 -0.00054 -0.00039 -0.00882 D20 1.76304 -0.00003 -0.00103 -0.00030 -0.00133 1.76171 D21 -0.36688 -0.00003 -0.00023 -0.00096 -0.00119 -0.36807 D22 -2.43587 0.00000 -0.00047 -0.00047 -0.00094 -2.43681 D23 -1.36991 -0.00003 -0.00069 -0.00052 -0.00121 -1.37112 D24 2.78335 -0.00002 0.00011 -0.00118 -0.00107 2.78228 D25 0.71436 0.00001 -0.00013 -0.00070 -0.00082 0.71354 D26 0.01234 -0.00004 -0.00028 -0.00064 -0.00091 0.01143 D27 -3.08120 -0.00002 -0.00039 0.00006 -0.00033 -3.08154 D28 -0.00894 -0.00001 0.00027 -0.00075 -0.00047 -0.00941 D29 -3.14100 0.00000 0.00015 -0.00001 0.00014 -3.14086 D30 1.14177 0.00006 0.00188 0.00185 0.00373 1.14550 D31 -0.98616 0.00006 0.00179 0.00126 0.00305 -0.98311 D32 -3.05312 0.00001 0.00263 0.00091 0.00354 -3.04959 D33 -3.03918 0.00002 0.00118 0.00226 0.00344 -3.03574 D34 1.11607 0.00002 0.00109 0.00167 0.00276 1.11883 D35 -0.95089 -0.00003 0.00193 0.00132 0.00325 -0.94764 D36 -0.95293 0.00001 0.00099 0.00232 0.00331 -0.94963 D37 -3.08087 0.00001 0.00090 0.00173 0.00263 -3.07824 D38 1.13536 -0.00004 0.00174 0.00138 0.00311 1.13847 D39 -0.02733 0.00003 0.00062 0.00133 0.00194 -0.02539 D40 -3.13573 0.00007 0.00170 0.00079 0.00249 -3.13325 D41 2.02174 0.00011 0.00095 0.00149 0.00244 2.02418 D42 -1.08666 0.00014 0.00203 0.00096 0.00299 -1.08367 D43 -2.16842 -0.00000 0.00058 0.00088 0.00146 -2.16696 D44 1.00637 0.00003 0.00166 0.00034 0.00200 1.00837 D45 0.11473 0.00003 0.00093 -0.00024 0.00069 0.11542 D46 -3.03356 0.00001 0.00134 -0.00118 0.00016 -3.03340 D47 -1.89858 -0.00005 -0.00006 0.00079 0.00073 -1.89785 D48 1.23631 -0.00007 0.00035 -0.00015 0.00020 1.23651 D49 2.26490 0.00010 0.00086 0.00070 0.00155 2.26645 D50 -0.88339 0.00008 0.00126 -0.00024 0.00102 -0.88237 D51 -3.12389 -0.00001 0.00038 -0.00051 -0.00012 -3.12401 D52 -0.02944 0.00003 -0.00080 0.00142 0.00062 -0.02882 D53 -0.01355 -0.00004 -0.00067 0.00003 -0.00063 -0.01418 D54 3.08090 -0.00000 -0.00185 0.00196 0.00011 3.08101 D55 0.04696 0.00010 -0.00230 0.00402 0.00173 0.04869 D56 -3.13058 0.00002 -0.00004 0.00032 0.00029 -3.13029 D57 -3.06242 0.00013 -0.00125 0.00351 0.00225 -3.06017 D58 0.04322 0.00005 0.00101 -0.00020 0.00081 0.04403 D59 3.13660 0.00003 -0.00004 0.00079 0.00075 3.13736 D60 -0.03424 -0.00000 0.00008 -0.00019 -0.00011 -0.03435 D61 0.04007 -0.00001 0.00109 -0.00105 0.00004 0.04011 D62 -3.13078 -0.00003 0.00121 -0.00203 -0.00082 -3.13160 D63 -3.11572 0.00001 0.00032 -0.00042 -0.00010 -3.11582 D64 0.05794 -0.00002 0.00049 -0.00100 -0.00051 0.05743 D65 0.05560 0.00004 0.00019 0.00059 0.00078 0.05638 D66 -3.05392 0.00001 0.00037 0.00000 0.00037 -3.05355 D67 -0.02637 -0.00003 0.00010 -0.00073 -0.00063 -0.02700 D68 3.08181 -0.00001 -0.00008 -0.00014 -0.00022 3.08159 D69 3.08217 -0.00010 0.00155 -0.00320 -0.00164 3.08053 D70 -0.02281 -0.00001 -0.00072 0.00055 -0.00017 -0.02298 D71 0.05702 0.00002 0.00009 0.00001 0.00010 0.05712 D72 -3.13936 -0.00002 0.00024 -0.00083 -0.00059 -3.13996 D73 -3.07797 0.00004 -0.00031 0.00093 0.00063 -3.07734 D74 0.00883 -0.00001 -0.00016 0.00009 -0.00007 0.00876 D75 0.00129 0.00007 -0.00015 0.00188 0.00173 0.00302 D76 3.13292 0.00005 -0.00002 0.00111 0.00109 3.13401 D77 -3.13248 0.00001 0.00008 0.00031 0.00038 -3.13209 D78 -0.00084 -0.00001 0.00021 -0.00046 -0.00025 -0.00110 D79 -3.02517 -0.00003 0.00010 -0.00173 -0.00163 -3.02680 D80 0.11486 -0.00003 0.00018 -0.00196 -0.00177 0.11309 D81 0.12705 -0.00001 -0.00005 -0.00090 -0.00095 0.12610 D82 -3.01610 -0.00001 0.00004 -0.00113 -0.00109 -3.01719 D83 3.14113 -0.00001 0.00022 -0.00042 -0.00020 3.14093 D84 0.00759 -0.00001 0.00030 -0.00058 -0.00028 0.00731 D85 0.00109 -0.00000 0.00014 -0.00020 -0.00005 0.00103 D86 -3.13245 -0.00001 0.00022 -0.00036 -0.00014 -3.13259 D87 3.14068 0.00000 -0.00020 0.00035 0.00015 3.14083 D88 0.00192 0.00001 -0.00027 0.00044 0.00018 0.00209 D89 -0.00243 0.00000 -0.00012 0.00013 0.00001 -0.00242 D90 -3.14120 0.00000 -0.00019 0.00022 0.00004 -3.14116 D91 0.00058 0.00000 -0.00007 0.00013 0.00006 0.00065 D92 -3.13905 0.00000 -0.00000 0.00001 0.00001 -3.13904 D93 3.13433 0.00001 -0.00014 0.00029 0.00014 3.13447 D94 -0.00530 0.00000 -0.00008 0.00017 0.00009 -0.00522 D95 -0.00095 -0.00000 -0.00003 0.00001 -0.00003 -0.00098 D96 3.14083 0.00000 -0.00002 0.00005 0.00003 3.14086 D97 3.13868 0.00000 -0.00009 0.00012 0.00003 3.13871 D98 -0.00273 0.00000 -0.00008 0.00017 0.00009 -0.00264 D99 -0.00038 -0.00000 0.00006 -0.00007 -0.00002 -0.00040 D100 3.14072 0.00000 0.00007 0.00000 0.00007 3.14078 D101 3.14103 -0.00000 0.00004 -0.00012 -0.00008 3.14095 D102 -0.00106 0.00000 0.00005 -0.00004 0.00001 -0.00106 D103 0.00208 0.00000 0.00002 0.00000 0.00002 0.00211 D104 3.14083 0.00000 0.00009 -0.00009 -0.00000 3.14083 D105 -3.13901 -0.00000 0.00001 -0.00007 -0.00006 -3.13907 D106 -0.00026 -0.00000 0.00008 -0.00016 -0.00008 -0.00035 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.023841 0.001800 NO RMS Displacement 0.004093 0.001200 NO Predicted change in Energy=-4.394378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111416 5.350985 7.711986 2 9 0 -0.398060 7.469236 1.392905 3 9 0 2.910348 10.176858 4.791920 4 8 0 2.642418 5.926398 5.017892 5 1 0 1.708074 5.728261 4.875549 6 7 0 5.321016 6.026782 1.711231 7 7 0 4.969051 8.099293 2.542959 8 7 0 4.765252 7.157575 3.506225 9 7 0 1.846273 7.738726 8.744890 10 7 0 0.001802 9.111867 16.006211 11 6 0 5.298035 7.372174 1.490852 12 6 0 4.979837 5.930693 2.985521 13 6 0 4.370025 7.528408 4.851346 14 6 0 2.840712 7.328277 5.104351 15 6 0 1.971100 8.117460 4.071580 16 6 0 1.142510 7.427294 3.177532 17 6 0 0.403598 8.160121 2.263741 18 6 0 0.418083 9.550286 2.221538 19 6 0 1.256849 10.255083 3.086363 20 6 0 2.001925 9.509999 3.959752 21 6 0 2.489268 7.847085 6.455251 22 6 0 2.144722 7.132407 7.577281 23 6 0 1.711381 5.514346 9.333578 24 6 0 1.610395 6.873150 9.727599 25 6 0 1.265515 7.336167 11.083606 26 6 0 1.149332 6.437566 12.154723 27 6 0 0.824675 6.890399 13.425177 28 6 0 0.609624 8.258713 13.641955 29 6 0 0.723747 9.166364 12.577268 30 6 0 1.050034 8.704629 11.312316 31 6 0 0.273912 8.729959 14.949514 32 1 0 5.534642 7.823278 0.539105 33 1 0 4.879688 5.024387 3.560645 34 1 0 1.086122 6.348020 3.141602 35 1 0 -0.254395 10.050709 1.528355 36 1 0 2.510023 8.922603 6.584611 37 1 0 1.557521 4.637895 9.945029 38 1 0 1.317296 5.377988 12.013082 39 1 0 0.739357 6.190787 14.246442 40 1 0 0.556748 10.222530 12.745649 41 1 0 1.137937 9.401705 10.489976 42 1 0 4.647165 8.567220 5.001913 43 1 0 4.910024 6.902316 5.561978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.121464 0.000000 3 F 5.696853 5.461693 0.000000 4 O 2.805567 4.976484 4.264887 0.000000 5 H 2.889705 4.426693 4.608956 0.965670 0.000000 6 N 6.838662 5.906762 5.703078 4.256639 4.812003 7 N 6.514454 5.524987 3.689493 4.032367 4.657976 8 N 5.291034 5.587759 3.769582 2.882249 3.642022 9 N 2.615052 7.691641 4.764737 4.220058 4.362667 10 N 9.348201 14.710773 11.634182 11.741517 11.758052 11 C 7.276142 5.697764 4.946145 4.645705 5.200619 12 C 5.559080 5.815954 5.057251 3.097431 3.783863 13 C 4.245673 5.890582 3.024645 2.361947 3.213580 14 C 3.352807 4.927915 2.866510 1.418471 1.973644 15 C 4.574454 3.634339 2.375332 2.479299 2.534525 16 C 5.080464 2.357967 3.645766 2.808797 2.467760 17 C 6.363275 1.370523 4.091786 4.193708 3.799624 18 C 7.116637 2.384008 3.634672 5.089187 4.828636 19 C 6.795355 3.656156 2.376784 4.938433 4.888447 20 C 5.602558 4.063662 1.400870 3.791054 3.902125 21 C 2.820048 5.840102 2.893411 2.403850 2.755928 22 C 1.786818 6.695201 4.196798 2.872739 3.075978 23 C 1.678176 8.445451 6.618399 4.434159 4.463159 24 C 2.575015 8.593971 6.079909 4.913527 4.986251 25 C 4.003038 9.833356 7.096501 6.377789 6.428156 26 C 4.673775 10.921333 8.443599 7.309238 7.334963 27 C 6.055249 12.108085 9.470163 8.655399 8.673355 28 C 6.773093 12.315759 9.343219 9.162227 9.190193 29 C 6.336695 11.367879 8.149477 8.445285 8.491520 30 C 5.033471 10.100391 6.938573 7.062154 7.122060 31 C 8.196078 13.631677 10.593443 10.588054 10.609042 32 H 8.323517 6.004271 5.523829 5.658856 6.151135 33 H 5.000363 6.207335 5.651752 2.818257 3.504789 34 H 4.788916 2.553011 4.550972 2.473922 1.943579 35 H 8.119222 2.589014 4.547788 6.130118 5.808490 36 H 3.766473 6.125605 2.224221 3.383693 3.710503 37 H 2.408688 9.218440 7.685363 5.207103 5.187600 38 H 4.373874 10.959194 8.815450 7.140685 7.156798 39 H 6.729556 12.966942 10.487610 9.426435 9.432177 40 H 7.175424 11.720798 8.294778 9.084327 9.135780 41 H 5.007317 9.426051 6.017487 6.654692 6.733575 42 H 4.911078 6.299588 2.377302 3.315601 4.088265 43 H 3.855045 6.773354 3.913351 2.527940 3.478803 6 7 8 9 10 6 N 0.000000 7 N 2.260742 0.000000 8 N 2.193073 1.362441 0.000000 9 N 8.029754 6.953107 6.025097 0.000000 10 N 15.561435 14.386036 13.518853 7.616717 0.000000 11 C 1.363516 1.320554 2.095623 8.041771 15.549027 12 C 1.322668 2.213325 1.349970 6.801363 14.298219 13 C 3.608267 2.452222 1.450198 4.644700 12.083862 14 C 4.399893 3.418336 2.507389 3.796169 11.405751 15 C 4.600447 3.365222 3.008037 4.690293 12.136820 16 C 4.644501 3.936583 3.647609 5.620298 12.988996 17 C 5.388637 4.574388 4.644663 6.653133 13.781246 18 C 6.059228 4.787484 5.125755 6.919219 13.797924 19 C 6.023867 4.327027 4.698907 6.220804 13.030908 20 C 5.310839 3.577880 3.657261 5.104820 12.217863 21 C 5.817047 4.638854 3.788441 2.380678 9.950276 22 C 6.761789 5.852871 4.841623 1.349075 8.919486 23 C 8.449392 7.962843 6.781178 2.304911 7.771026 24 C 8.873962 8.025151 6.981369 1.330630 6.857142 25 C 10.295775 9.340299 8.348459 2.443139 5.383504 26 C 11.253365 10.475572 9.401586 3.715604 4.827284 27 C 12.576941 11.707260 10.676383 4.865019 3.503395 28 C 13.020019 11.925507 11.009758 5.077493 2.585929 29 C 12.209120 10.947538 10.131773 4.240912 3.504544 30 C 10.844030 9.624279 8.782442 2.856334 4.826726 31 C 14.423334 13.280236 12.393281 6.477054 1.156074 32 H 2.155671 2.100359 3.136705 8.997006 16.477383 33 H 2.149394 3.240173 2.136949 6.591331 13.978319 34 H 4.481460 4.301449 3.784749 5.823120 13.202756 35 H 6.878274 5.667613 6.122014 7.863616 14.510527 36 H 6.327503 4.802042 4.204503 2.551261 9.751592 37 H 9.159058 8.854968 7.622108 3.337494 7.692504 38 H 11.071533 10.508284 9.349971 4.066199 5.622941 39 H 13.347285 12.589846 11.510638 5.821379 3.489052 40 H 12.730316 11.316865 10.605302 4.882441 3.488954 41 H 10.293426 8.917892 8.183295 2.512482 5.639473 42 H 4.211472 2.523692 2.058672 4.747765 11.957032 43 H 3.970356 3.248186 2.076593 4.496341 11.749671 11 12 13 14 15 11 C 0.000000 12 C 2.100750 0.000000 13 C 3.489775 2.530982 0.000000 14 C 4.370096 3.319418 1.562965 0.000000 15 C 4.275991 3.874786 2.590339 1.563858 0.000000 16 C 4.485121 4.123319 3.637132 2.570278 1.400790 17 C 5.017343 5.141331 4.777793 3.834130 2.393150 18 C 5.393700 5.873221 5.159624 4.372307 2.808471 19 C 5.214212 5.707115 4.499087 3.891927 2.459724 20 C 4.640054 4.756944 3.213960 2.602611 1.397363 21 C 5.723633 4.681295 2.492251 1.489163 2.454280 22 C 6.858971 5.528676 3.541117 2.576461 3.645602 23 C 8.821789 7.152201 5.587059 4.738364 5.876417 24 C 9.038346 7.595853 5.641166 4.805751 5.802496 25 C 10.405933 9.019453 6.965343 6.183268 7.090612 26 C 11.480565 9.950073 8.056185 7.304922 8.296659 27 C 12.754260 11.277093 9.299846 8.572764 9.503144 28 C 13.054364 11.750660 9.588991 8.873226 9.667763 29 C 12.126493 10.981142 8.698742 7.981515 8.660417 30 C 10.783417 9.616319 7.358666 6.606035 7.322663 31 C 14.429864 13.157460 10.963342 10.270366 11.026561 32 H 1.079491 3.142394 4.476461 5.323885 5.026305 33 H 3.157714 1.078048 2.862829 3.442145 4.276451 34 H 4.638327 3.919125 3.885943 2.809248 2.186083 35 H 6.164856 6.818729 6.228125 5.457021 3.893364 36 H 6.010259 5.291971 2.899585 2.200545 2.693328 37 H 9.640583 7.862463 6.496988 5.684796 6.839286 38 H 11.425426 9.757896 8.076751 7.338595 8.426127 39 H 13.597142 12.035683 10.160649 9.449201 10.428666 40 H 12.540924 11.543123 9.171662 8.484258 9.037212 41 H 10.119765 9.117290 6.763858 6.016935 6.598429 42 H 3.765543 3.335834 1.085638 2.192885 2.868646 43 H 4.116477 2.754461 1.090223 2.161693 3.512140 16 17 18 19 20 16 C 0.000000 17 C 1.384933 0.000000 18 C 2.438404 1.390881 0.000000 19 C 2.831568 2.406992 1.395776 0.000000 20 C 2.384979 2.693190 2.351928 1.368611 0.000000 21 C 3.568393 4.692203 5.011490 4.320500 3.038142 22 C 4.522078 5.685193 6.124656 5.541460 4.331265 23 C 6.471468 7.661137 8.279043 7.855500 6.702811 24 C 6.590096 7.669539 8.057891 7.461131 6.354080 25 C 7.907556 8.900102 9.173697 8.513286 7.484461 26 C 9.031588 10.067514 10.435129 9.839724 8.793425 27 C 10.266621 11.241315 11.522233 10.881128 9.891537 28 C 10.510917 11.380506 11.494815 10.762198 9.861505 29 C 9.568426 10.367442 10.367351 9.568008 8.718567 30 C 8.234977 9.087963 9.151871 8.373349 7.457541 31 C 11.875646 12.699227 12.755199 12.001105 11.152102 32 H 5.138961 5.423601 5.656174 5.540912 5.198648 33 H 4.459511 5.616954 6.494836 6.380446 5.344298 34 H 1.081342 2.126073 3.398132 3.911181 3.392075 35 H 3.399035 2.132621 1.087729 2.180142 3.360809 36 H 3.964118 4.867065 4.879201 3.947617 2.737350 37 H 7.331576 8.528763 9.224003 8.870429 7.730359 38 H 9.071777 10.179624 10.681338 10.172316 9.077354 39 H 11.145055 12.148092 12.489506 11.888383 10.882428 40 H 9.985256 10.683978 10.546471 9.684679 8.932426 41 H 7.574310 8.351750 8.301044 7.453582 6.588022 42 H 4.112227 5.066673 5.155777 4.244108 2.995368 43 H 4.489471 5.724361 6.192561 5.542148 4.221869 21 22 23 24 25 21 C 0.000000 22 C 1.374201 0.000000 23 C 3.785703 2.427032 0.000000 24 C 3.525510 2.230826 1.418380 0.000000 25 C 4.814590 3.620613 2.565234 1.473799 0.000000 26 C 6.022139 4.735671 3.021108 2.508635 1.402952 27 C 7.229522 5.999915 4.406921 3.780177 2.424047 28 C 7.439839 6.356521 5.225661 4.271242 2.797576 29 C 6.506662 5.581757 4.983390 3.763720 2.423666 30 C 5.137884 4.197703 3.811914 2.485889 1.404075 31 C 8.822685 7.771867 6.629119 5.701081 4.227431 32 H 6.653995 7.842498 9.863633 10.036477 11.386361 33 H 4.696859 5.296901 6.603407 7.220632 8.660342 34 H 3.898241 4.627218 6.279055 6.627668 8.005251 35 H 6.054582 7.131744 9.239285 8.988989 10.048965 36 H 1.083468 2.079337 4.450940 3.858492 4.930166 37 H 4.831729 3.489072 1.079681 2.246428 2.943178 38 H 6.193499 4.841378 2.711759 2.746789 2.168196 39 H 8.155253 6.880363 5.053576 4.652340 3.404742 40 H 6.996176 6.227564 5.928103 4.630026 3.405265 41 H 4.530115 3.827156 4.096054 2.682914 2.152933 42 H 2.699501 3.866967 6.058233 5.867193 7.066685 43 H 2.747833 3.429473 5.136414 5.314207 6.630162 26 27 28 29 30 26 C 0.000000 27 C 1.387268 0.000000 28 C 2.412409 1.401971 0.000000 29 C 2.793923 2.430875 1.403713 0.000000 30 C 2.420555 2.793993 2.412472 1.385556 0.000000 31 C 3.719178 2.451718 1.429856 2.453641 3.719169 32 H 12.492947 13.751542 14.004644 13.033263 11.702587 33 H 9.474747 10.827471 11.416091 10.757663 9.396746 34 H 9.013788 10.301187 10.683408 9.854246 8.503850 35 H 11.311276 12.356631 12.275874 11.127323 9.961895 36 H 6.249244 7.332366 7.338826 6.257966 4.952805 37 H 2.878920 4.209782 5.260807 5.303856 4.320340 38 H 1.082118 2.126988 3.384170 3.875874 3.410138 39 H 2.145755 1.082225 2.158368 3.411809 3.876211 40 H 3.876378 3.411252 2.159337 1.082464 2.145181 41 H 3.399653 3.875590 3.394188 2.140964 1.081612 42 H 8.242145 9.400773 9.541867 8.552086 7.264944 43 H 7.604150 8.861158 9.253069 8.477330 7.156413 31 32 33 34 35 31 C 0.000000 32 H 15.367408 0.000000 33 H 12.831632 4.170427 0.000000 34 H 12.073115 5.360849 4.039647 0.000000 35 H 13.496333 6.281164 7.466789 4.255521 0.000000 36 H 8.660769 6.848721 5.473187 4.528827 5.871998 37 H 6.590714 10.697456 7.207395 7.030887 10.169661 38 H 4.576789 12.466659 9.179290 8.927349 11.585941 39 H 2.675508 14.613379 11.519075 11.111365 13.328026 40 H 2.676712 13.399088 11.404947 10.369657 11.247896 41 H 4.591869 10.992828 9.009842 7.957781 9.092329 42 H 10.867686 4.610610 3.831839 4.589840 6.188024 43 H 10.628248 5.144664 2.744608 4.559352 7.270056 36 37 38 39 40 36 H 0.000000 37 H 5.527965 0.000000 38 H 6.592055 2.209590 0.000000 39 H 8.324766 4.645753 2.445926 0.000000 40 H 6.592684 6.327177 4.958294 4.305888 0.000000 41 H 4.167018 4.813202 4.306080 4.957811 2.469736 42 H 2.683022 7.029929 8.391407 10.314054 8.912744 43 H 3.299598 5.964731 7.539762 9.660261 9.032163 41 42 43 41 H 0.000000 42 H 6.567334 0.000000 43 H 6.690348 1.776140 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): 0.3071498 0.0579996 0.0547424 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 2788.5316092018 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.38D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-35447.chk" B after Tr= 0.001792 -0.002026 0.001683 Rot= 1.000000 0.000056 -0.000006 -0.000056 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= 38127675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2328 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 904 537. Error on total polarization charges = 0.02574 SCF Done: E(RB3LYP) = -1755.13452147 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 -0.000050391 0.000035379 0.000043582 2 9 0.000021558 -0.000017169 -0.000011332 3 9 -0.000069477 -0.000044943 -0.000057554 4 8 -0.000035239 -0.000085115 0.000086761 5 1 0.000016051 0.000003257 -0.000035995 6 7 -0.000002237 0.000056443 -0.000042165 7 7 0.000038058 -0.000150030 -0.000070423 8 7 -0.000001104 -0.000048692 0.000044859 9 7 0.000030331 0.000048939 -0.000140942 10 7 0.000013537 0.000012679 0.000062680 11 6 0.000024198 0.000152687 -0.000177045 12 6 -0.000037423 0.000002951 0.000159440 13 6 -0.000034889 0.000002234 0.000040406 14 6 -0.000079253 0.000084852 0.000072220 15 6 -0.000007338 -0.000091241 -0.000013485 16 6 0.000077934 0.000093013 0.000051546 17 6 -0.000092963 -0.000050317 -0.000090469 18 6 0.000020550 0.000038677 0.000048662 19 6 -0.000009720 0.000052269 0.000041025 20 6 0.000130222 0.000102032 0.000011761 21 6 0.000047500 -0.000095004 -0.000096140 22 6 0.000002351 -0.000037773 0.000102047 23 6 0.000068253 0.000064951 -0.000087157 24 6 -0.000059721 -0.000118995 0.000106811 25 6 -0.000002150 0.000061948 0.000002345 26 6 0.000010451 -0.000054214 -0.000048226 27 6 -0.000012291 0.000002539 0.000070518 28 6 0.000028054 -0.000036294 -0.000003417 29 6 -0.000010723 0.000059042 0.000025195 30 6 0.000030531 -0.000044728 -0.000030996 31 6 -0.000027457 -0.000018074 -0.000080986 32 1 0.000005161 -0.000004104 -0.000016477 33 1 0.000000433 0.000019905 0.000029945 34 1 -0.000025226 0.000006644 0.000016952 35 1 -0.000021180 -0.000023217 -0.000007648 36 1 -0.000007083 0.000011782 0.000013610 37 1 -0.000002034 -0.000014116 -0.000022870 38 1 -0.000012636 0.000020343 0.000002732 39 1 0.000003711 0.000006988 -0.000017887 40 1 0.000010463 -0.000021912 -0.000004887 41 1 -0.000003092 0.000003588 0.000011856 42 1 0.000040653 -0.000002649 0.000003543 43 1 -0.000016375 0.000015441 0.000007603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177045 RMS 0.000055975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162332 RMS 0.000035457 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= -4.26D-06 DEPred=-4.39D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 6.8081D-01 4.6109D-02 Trust test= 9.69D-01 RLast= 1.54D-02 DXMaxT set to 4.05D-01 ITU= 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00281 0.00645 0.00785 0.01035 0.01086 Eigenvalues --- 0.01188 0.01450 0.01513 0.01610 0.01700 Eigenvalues --- 0.01738 0.01757 0.01778 0.01969 0.02048 Eigenvalues --- 0.02055 0.02105 0.02114 0.02121 0.02133 Eigenvalues --- 0.02151 0.02156 0.02157 0.02186 0.02189 Eigenvalues --- 0.02192 0.02202 0.02246 0.02286 0.02304 Eigenvalues --- 0.02395 0.02448 0.02480 0.02500 0.03252 Eigenvalues --- 0.04165 0.04726 0.05448 0.06878 0.07138 Eigenvalues --- 0.07701 0.08703 0.09439 0.12141 0.12841 Eigenvalues --- 0.15804 0.15922 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16010 0.16018 0.16050 Eigenvalues --- 0.16138 0.17421 0.19751 0.21857 0.22043 Eigenvalues --- 0.22125 0.22943 0.23063 0.23204 0.23616 Eigenvalues --- 0.23767 0.23995 0.24500 0.24828 0.24947 Eigenvalues --- 0.24998 0.25010 0.25252 0.25361 0.25788 Eigenvalues --- 0.26048 0.26533 0.27103 0.31804 0.32713 Eigenvalues --- 0.33365 0.34596 0.35048 0.35160 0.35249 Eigenvalues --- 0.35442 0.35532 0.35539 0.35554 0.35696 Eigenvalues --- 0.35809 0.36031 0.36075 0.36286 0.37131 Eigenvalues --- 0.38810 0.40662 0.41005 0.41420 0.41645 Eigenvalues --- 0.42191 0.43413 0.43756 0.45142 0.45206 Eigenvalues --- 0.45518 0.46053 0.46422 0.46618 0.47431 Eigenvalues --- 0.48048 0.48776 0.49325 0.51040 0.51570 Eigenvalues --- 0.52781 0.53410 0.53978 0.54241 0.54857 Eigenvalues --- 0.59851 0.64900 1.30685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.91532121D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20144 -0.05489 -0.06049 -0.10484 -0.04095 RFO-DIIS coefs: 0.05972 Iteration 1 RMS(Cart)= 0.00337017 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37660 -0.00006 -0.00013 0.00006 -0.00007 3.37653 R2 3.17129 -0.00009 -0.00054 0.00025 -0.00028 3.17101 R3 2.58991 0.00001 0.00022 -0.00025 -0.00003 2.58989 R4 2.64726 -0.00010 0.00028 -0.00031 -0.00003 2.64723 R5 1.82485 -0.00001 -0.00002 -0.00002 -0.00003 1.82482 R6 2.68052 0.00008 0.00004 0.00031 0.00036 2.68088 R7 2.57667 0.00003 0.00006 0.00003 0.00009 2.57676 R8 2.49948 0.00016 -0.00011 0.00023 0.00011 2.49959 R9 2.57464 0.00010 -0.00023 0.00029 0.00006 2.57471 R10 2.49548 -0.00001 -0.00000 -0.00002 -0.00002 2.49546 R11 2.55107 -0.00010 0.00000 -0.00010 -0.00010 2.55097 R12 2.74048 0.00006 0.00003 0.00005 0.00008 2.74056 R13 2.54938 -0.00007 0.00005 -0.00015 -0.00010 2.54928 R14 2.51453 0.00009 -0.00005 0.00022 0.00017 2.51470 R15 2.18466 0.00006 0.00005 0.00001 0.00005 2.18472 R16 2.03994 0.00001 -0.00012 0.00010 -0.00001 2.03993 R17 2.03722 -0.00000 -0.00007 0.00004 -0.00003 2.03719 R18 2.95358 0.00004 0.00015 -0.00001 0.00013 2.95371 R19 2.05156 0.00001 -0.00007 0.00009 0.00002 2.05158 R20 2.06022 -0.00001 -0.00008 0.00005 -0.00003 2.06019 R21 2.95526 0.00002 0.00032 -0.00034 -0.00002 2.95524 R22 2.81411 -0.00012 0.00017 -0.00033 -0.00016 2.81395 R23 2.64711 -0.00006 -0.00015 0.00000 -0.00015 2.64696 R24 2.64063 0.00007 0.00038 -0.00018 0.00020 2.64083 R25 2.61714 0.00002 -0.00009 0.00014 0.00005 2.61719 R26 2.04344 -0.00000 -0.00005 0.00002 -0.00003 2.04341 R27 2.62838 0.00004 0.00004 0.00005 0.00009 2.62847 R28 2.63763 0.00005 0.00028 -0.00018 0.00010 2.63774 R29 2.05551 0.00001 -0.00006 0.00004 -0.00001 2.05550 R30 2.58630 0.00003 0.00000 -0.00008 -0.00008 2.58622 R31 2.59686 -0.00001 -0.00009 0.00006 -0.00003 2.59683 R32 2.04746 0.00001 -0.00007 0.00009 0.00002 2.04748 R33 2.68035 -0.00003 0.00017 -0.00023 -0.00006 2.68029 R34 2.04030 -0.00000 -0.00004 0.00002 -0.00002 2.04029 R35 2.78508 -0.00001 0.00008 -0.00005 0.00003 2.78511 R36 2.65120 0.00001 0.00006 -0.00002 0.00003 2.65123 R37 2.65332 -0.00003 0.00005 -0.00008 -0.00004 2.65328 R38 2.62156 0.00003 -0.00000 0.00008 0.00007 2.62163 R39 2.04491 -0.00002 -0.00012 0.00003 -0.00010 2.04481 R40 2.64934 -0.00001 0.00001 -0.00004 -0.00002 2.64932 R41 2.04511 -0.00002 -0.00008 0.00002 -0.00007 2.04504 R42 2.65263 0.00001 0.00006 -0.00001 0.00005 2.65268 R43 2.70204 -0.00001 -0.00008 0.00002 -0.00006 2.70197 R44 2.61832 0.00002 -0.00006 0.00008 0.00001 2.61833 R45 2.04556 -0.00002 -0.00008 0.00001 -0.00007 2.04549 R46 2.04395 -0.00001 -0.00006 0.00004 -0.00002 2.04393 A1 1.55103 -0.00001 0.00013 -0.00010 0.00004 1.55107 A2 1.92519 0.00000 0.00004 -0.00003 0.00001 1.92520 A3 1.79574 0.00008 -0.00066 0.00072 0.00006 1.79580 A4 1.79258 0.00014 -0.00071 0.00092 0.00021 1.79279 A5 1.90889 -0.00005 0.00036 -0.00048 -0.00012 1.90878 A6 2.11742 0.00011 -0.00011 0.00039 0.00028 2.11770 A7 2.25684 -0.00005 -0.00024 0.00008 -0.00016 2.25668 A8 1.96714 -0.00003 0.00011 -0.00003 0.00009 1.96723 A9 2.00284 -0.00015 0.00082 -0.00103 -0.00020 2.00264 A10 2.15452 0.00006 -0.00040 0.00044 0.00004 2.15456 A11 2.12580 0.00009 -0.00043 0.00059 0.00016 2.12596 A12 1.92472 -0.00002 0.00018 -0.00014 0.00004 1.92477 A13 2.21306 0.00005 -0.00008 0.00025 0.00017 2.21323 A14 2.14540 -0.00003 -0.00010 -0.00012 -0.00021 2.14518 A15 1.96500 0.00001 -0.00016 0.00020 0.00004 1.96504 A16 1.87942 -0.00001 0.00035 -0.00029 0.00006 1.87948 A17 1.89943 0.00000 -0.00044 0.00041 -0.00002 1.89941 A18 1.92821 0.00002 0.00041 -0.00012 0.00029 1.92851 A19 1.88136 -0.00002 -0.00010 -0.00006 -0.00016 1.88120 A20 1.90992 -0.00001 -0.00008 -0.00015 -0.00023 1.90970 A21 1.82706 0.00003 -0.00041 0.00051 0.00009 1.82715 A22 1.96140 0.00001 -0.00004 0.00038 0.00035 1.96175 A23 1.94616 -0.00005 -0.00026 -0.00028 -0.00054 1.94562 A24 1.95258 -0.00002 0.00051 -0.00049 0.00002 1.95260 A25 1.91044 -0.00001 -0.00019 -0.00008 -0.00027 1.91017 A26 1.86716 0.00004 0.00038 -0.00006 0.00032 1.86748 A27 2.09646 -0.00004 -0.00052 0.00061 0.00010 2.09656 A28 2.14537 0.00005 0.00086 -0.00075 0.00011 2.14549 A29 2.04089 -0.00001 -0.00033 0.00013 -0.00020 2.04069 A30 2.06691 0.00007 0.00005 0.00026 0.00032 2.06722 A31 2.14576 -0.00003 -0.00010 0.00005 -0.00004 2.14572 A32 2.06961 -0.00004 0.00007 -0.00032 -0.00025 2.06936 A33 2.05396 0.00000 -0.00017 0.00014 -0.00002 2.05393 A34 2.08364 0.00006 0.00019 0.00012 0.00031 2.08395 A35 2.14520 -0.00006 -0.00003 -0.00027 -0.00029 2.14491 A36 2.08535 0.00003 0.00048 -0.00035 0.00012 2.08547 A37 2.06317 -0.00005 -0.00035 0.00004 -0.00031 2.06287 A38 2.13420 0.00002 -0.00012 0.00031 0.00019 2.13439 A39 2.03494 -0.00001 -0.00089 0.00082 -0.00007 2.03486 A40 2.02768 0.00001 0.00007 -0.00012 -0.00005 2.02763 A41 2.06345 0.00000 -0.00087 0.00086 -0.00001 2.06343 A42 2.19148 -0.00001 0.00075 -0.00067 0.00008 2.19156 A43 2.23785 -0.00005 0.00019 -0.00021 -0.00002 2.23783 A44 2.03714 0.00004 -0.00010 0.00011 0.00001 2.03715 A45 2.00818 0.00001 -0.00009 0.00010 0.00001 2.00819 A46 1.95919 0.00004 -0.00015 0.00008 -0.00007 1.95913 A47 2.19534 -0.00005 0.00018 -0.00018 0.00000 2.19534 A48 2.12751 0.00001 -0.00006 0.00015 0.00009 2.12760 A49 1.95914 0.00003 0.00009 0.00004 0.00013 1.95927 A50 2.09691 -0.00004 -0.00006 -0.00010 -0.00016 2.09676 A51 2.22711 0.00001 -0.00003 0.00005 0.00002 2.22714 A52 1.98821 -0.00004 -0.00019 -0.00000 -0.00019 1.98802 A53 2.11370 -0.00001 0.00023 -0.00019 0.00004 2.11374 A54 2.18123 0.00004 -0.00005 0.00020 0.00015 2.18138 A55 2.11836 -0.00002 -0.00011 0.00008 -0.00003 2.11833 A56 2.08516 0.00000 0.00001 -0.00002 -0.00001 2.08515 A57 2.07967 0.00002 0.00009 -0.00006 0.00004 2.07970 A58 2.10539 -0.00001 -0.00004 0.00003 -0.00001 2.10538 A59 2.11108 0.00001 0.00010 -0.00004 0.00005 2.11113 A60 2.06669 0.00000 -0.00005 0.00001 -0.00004 2.06665 A61 2.08988 -0.00001 -0.00011 0.00004 -0.00007 2.08981 A62 2.09717 0.00000 -0.00003 0.00004 0.00001 2.09718 A63 2.09613 0.00001 0.00014 -0.00008 0.00006 2.09619 A64 2.09594 0.00002 0.00019 -0.00010 0.00009 2.09603 A65 2.09333 -0.00000 -0.00008 0.00004 -0.00004 2.09329 A66 2.09392 -0.00002 -0.00011 0.00006 -0.00005 2.09387 A67 2.08992 -0.00001 -0.00012 0.00006 -0.00006 2.08986 A68 2.09482 0.00001 0.00014 -0.00008 0.00006 2.09489 A69 2.09844 0.00000 -0.00002 0.00002 -0.00000 2.09843 A70 2.10557 0.00000 -0.00001 0.00002 0.00001 2.10558 A71 2.08497 0.00001 0.00013 -0.00007 0.00006 2.08503 A72 2.09264 -0.00001 -0.00012 0.00005 -0.00007 2.09257 A73 3.14249 -0.00001 0.00002 -0.00008 -0.00006 3.14243 A74 3.14089 0.00004 -0.00021 0.00198 0.00178 3.14267 D1 -0.00811 -0.00001 0.00123 -0.00134 -0.00010 -0.00821 D2 3.08259 0.00000 0.00064 -0.00022 0.00042 3.08301 D3 0.00284 0.00001 -0.00139 0.00143 0.00004 0.00288 D4 3.13849 0.00000 -0.00025 0.00019 -0.00005 3.13844 D5 -2.82161 0.00002 0.00111 0.00164 0.00275 -2.81887 D6 -0.69879 0.00001 0.00144 0.00158 0.00302 -0.69576 D7 1.39760 0.00004 0.00172 0.00157 0.00329 1.40089 D8 0.00198 0.00000 0.00032 -0.00017 0.00015 0.00213 D9 3.13604 -0.00000 0.00007 -0.00013 -0.00005 3.13599 D10 -0.00224 0.00000 -0.00012 0.00019 0.00007 -0.00217 D11 -3.14093 0.00000 0.00022 -0.00004 0.00018 -3.14075 D12 -0.00058 0.00001 0.00028 0.00005 0.00033 -0.00025 D13 -3.13500 0.00001 0.00008 0.00034 0.00042 -3.13458 D14 -0.00088 -0.00001 -0.00038 0.00007 -0.00030 -0.00119 D15 -3.13508 -0.00000 -0.00013 0.00003 -0.00010 -3.13518 D16 0.00188 -0.00001 -0.00010 -0.00017 -0.00026 0.00162 D17 3.14070 -0.00001 -0.00042 0.00006 -0.00037 3.14034 D18 3.13554 -0.00001 0.00012 -0.00048 -0.00036 3.13519 D19 -0.00882 -0.00001 -0.00020 -0.00026 -0.00046 -0.00928 D20 1.76171 0.00001 0.00036 -0.00140 -0.00104 1.76067 D21 -0.36807 -0.00002 -0.00030 -0.00118 -0.00148 -0.36955 D22 -2.43681 -0.00001 -0.00016 -0.00107 -0.00123 -2.43804 D23 -1.37112 0.00001 0.00012 -0.00105 -0.00093 -1.37206 D24 2.78228 -0.00002 -0.00054 -0.00083 -0.00137 2.78091 D25 0.71354 -0.00001 -0.00041 -0.00072 -0.00112 0.71241 D26 0.01143 0.00001 -0.00072 0.00086 0.00014 0.01157 D27 -3.08154 -0.00001 -0.00016 -0.00020 -0.00036 -3.08189 D28 -0.00941 0.00000 -0.00035 0.00023 -0.00011 -0.00952 D29 -3.14086 -0.00001 0.00013 -0.00046 -0.00033 -3.14119 D30 1.14550 0.00001 -0.00141 -0.00055 -0.00196 1.14354 D31 -0.98311 -0.00001 -0.00139 -0.00107 -0.00245 -0.98557 D32 -3.04959 -0.00004 -0.00205 -0.00064 -0.00268 -3.05227 D33 -3.03574 0.00002 -0.00079 -0.00086 -0.00165 -3.03739 D34 1.11883 0.00000 -0.00076 -0.00138 -0.00214 1.11669 D35 -0.94764 -0.00003 -0.00142 -0.00095 -0.00237 -0.95001 D36 -0.94963 0.00001 -0.00071 -0.00115 -0.00185 -0.95148 D37 -3.07824 -0.00001 -0.00068 -0.00166 -0.00234 -3.08058 D38 1.13847 -0.00004 -0.00134 -0.00123 -0.00257 1.13590 D39 -0.02539 -0.00001 -0.00078 0.00108 0.00031 -0.02508 D40 -3.13325 -0.00002 -0.00148 0.00141 -0.00008 -3.13332 D41 2.02418 0.00002 -0.00099 0.00166 0.00067 2.02485 D42 -1.08367 0.00001 -0.00170 0.00198 0.00028 -1.08339 D43 -2.16696 0.00002 -0.00069 0.00124 0.00055 -2.16641 D44 1.00837 0.00001 -0.00140 0.00156 0.00016 1.00853 D45 0.11542 -0.00002 -0.00014 -0.00087 -0.00101 0.11441 D46 -3.03340 -0.00002 -0.00064 -0.00045 -0.00109 -3.03449 D47 -1.89785 -0.00002 0.00064 -0.00128 -0.00064 -1.89849 D48 1.23651 -0.00001 0.00014 -0.00086 -0.00072 1.23579 D49 2.26645 -0.00001 -0.00009 -0.00061 -0.00070 2.26575 D50 -0.88237 -0.00001 -0.00059 -0.00019 -0.00078 -0.88315 D51 -3.12401 -0.00002 -0.00024 -0.00042 -0.00067 -3.12468 D52 -0.02882 -0.00000 0.00040 -0.00051 -0.00012 -0.02894 D53 -0.01418 -0.00001 0.00044 -0.00074 -0.00030 -0.01448 D54 3.08101 0.00001 0.00108 -0.00083 0.00025 3.08126 D55 0.04869 0.00000 0.00149 -0.00081 0.00067 0.04936 D56 -3.13029 0.00003 -0.00007 0.00137 0.00130 -3.12900 D57 -3.06017 -0.00000 0.00080 -0.00051 0.00029 -3.05988 D58 0.04403 0.00003 -0.00075 0.00167 0.00092 0.04495 D59 3.13736 -0.00001 0.00008 -0.00015 -0.00007 3.13729 D60 -0.03435 -0.00001 0.00003 -0.00047 -0.00044 -0.03479 D61 0.04011 -0.00002 -0.00053 -0.00007 -0.00060 0.03951 D62 -3.13160 -0.00003 -0.00058 -0.00039 -0.00097 -3.13257 D63 -3.11582 0.00001 -0.00027 0.00054 0.00027 -3.11556 D64 0.05743 0.00001 -0.00040 0.00053 0.00013 0.05756 D65 0.05638 0.00002 -0.00021 0.00086 0.00065 0.05702 D66 -3.05355 0.00001 -0.00034 0.00085 0.00051 -3.05304 D67 -0.02700 0.00000 -0.00006 -0.00002 -0.00008 -0.02708 D68 3.08159 0.00000 0.00007 -0.00002 0.00005 3.08164 D69 3.08053 0.00001 -0.00100 0.00092 -0.00008 3.08044 D70 -0.02298 -0.00002 0.00056 -0.00128 -0.00072 -0.02370 D71 0.05712 -0.00003 0.00009 -0.00135 -0.00126 0.05586 D72 -3.13996 -0.00001 -0.00056 -0.00014 -0.00069 -3.14065 D73 -3.07734 -0.00003 0.00058 -0.00177 -0.00118 -3.07852 D74 0.00876 -0.00001 -0.00007 -0.00055 -0.00061 0.00815 D75 0.00302 -0.00001 0.00132 -0.00129 0.00003 0.00305 D76 3.13401 -0.00000 0.00083 -0.00057 0.00026 3.13427 D77 -3.13209 0.00000 0.00007 0.00005 0.00013 -3.13196 D78 -0.00110 0.00001 -0.00042 0.00078 0.00036 -0.00074 D79 -3.02680 -0.00001 -0.00092 -0.00108 -0.00200 -3.02880 D80 0.11309 -0.00002 -0.00093 -0.00121 -0.00214 0.11095 D81 0.12610 -0.00002 -0.00039 -0.00185 -0.00223 0.12387 D82 -3.01719 -0.00002 -0.00040 -0.00198 -0.00238 -3.01957 D83 3.14093 -0.00000 -0.00011 -0.00002 -0.00013 3.14080 D84 0.00731 -0.00001 -0.00018 -0.00010 -0.00028 0.00703 D85 0.00103 0.00000 -0.00010 0.00011 0.00001 0.00105 D86 -3.13259 -0.00000 -0.00017 0.00003 -0.00013 -3.13272 D87 3.14083 0.00000 0.00009 0.00004 0.00013 3.14096 D88 0.00209 0.00000 0.00011 0.00001 0.00012 0.00222 D89 -0.00242 0.00000 0.00008 -0.00009 -0.00001 -0.00244 D90 -3.14116 0.00000 0.00010 -0.00012 -0.00002 -3.14118 D91 0.00065 0.00000 0.00005 -0.00004 0.00002 0.00066 D92 -3.13904 -0.00000 -0.00001 -0.00004 -0.00004 -3.13909 D93 3.13447 0.00000 0.00012 0.00004 0.00016 3.13463 D94 -0.00522 0.00000 0.00006 0.00004 0.00010 -0.00512 D95 -0.00098 -0.00000 0.00001 -0.00006 -0.00005 -0.00103 D96 3.14086 -0.00000 -0.00001 -0.00007 -0.00008 3.14078 D97 3.13871 0.00000 0.00007 -0.00005 0.00001 3.13872 D98 -0.00264 -0.00000 0.00005 -0.00007 -0.00002 -0.00265 D99 -0.00040 0.00000 -0.00002 0.00008 0.00005 -0.00034 D100 3.14078 0.00000 -0.00001 0.00011 0.00009 3.14088 D101 3.14095 0.00000 -0.00001 0.00009 0.00008 3.14103 D102 -0.00106 0.00000 0.00001 0.00012 0.00012 -0.00093 D103 0.00211 -0.00000 -0.00002 0.00000 -0.00002 0.00208 D104 3.14083 -0.00000 -0.00004 0.00003 -0.00002 3.14082 D105 -3.13907 -0.00000 -0.00003 -0.00003 -0.00006 -3.13913 D106 -0.00035 -0.00000 -0.00005 -0.00000 -0.00006 -0.00040 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.014593 0.001800 NO RMS Displacement 0.003371 0.001200 NO Predicted change in Energy=-9.389303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109398 5.352190 7.710256 2 9 0 -0.399022 7.467300 1.393045 3 9 0 2.908402 10.178905 4.789959 4 8 0 2.643628 5.927939 5.018224 5 1 0 1.709903 5.728905 4.873210 6 7 0 5.325082 6.023380 1.715761 7 7 0 4.968511 8.097457 2.541284 8 7 0 4.766460 7.158202 3.507367 9 7 0 1.845879 7.739425 8.744412 10 7 0 0.005880 9.109990 16.007394 11 6 0 5.299092 7.368081 1.491256 12 6 0 4.983977 5.930333 2.990359 13 6 0 4.369818 7.531863 4.851336 14 6 0 2.840557 7.330248 5.103912 15 6 0 1.970468 8.118444 4.070809 16 6 0 1.142221 7.427550 3.177132 17 6 0 0.402120 8.159331 2.263426 18 6 0 0.414904 9.549569 2.221504 19 6 0 1.253490 10.255364 3.085778 20 6 0 2.000083 9.511076 3.958484 21 6 0 2.488663 7.848646 6.454758 22 6 0 2.144023 7.133623 7.576521 23 6 0 1.709491 5.514887 9.331792 24 6 0 1.609399 6.873453 9.726751 25 6 0 1.265122 7.335966 11.083103 26 6 0 1.146035 6.436506 12.153202 27 6 0 0.822141 6.888873 13.424059 28 6 0 0.610807 8.257546 13.642144 29 6 0 0.727893 9.166077 12.578499 30 6 0 1.053382 8.704762 11.313181 31 6 0 0.275813 8.728316 14.950023 32 1 0 5.534819 7.816840 0.538189 33 1 0 4.885934 5.025652 3.568367 34 1 0 1.086467 6.348245 3.141613 35 1 0 -0.258745 10.049029 1.528774 36 1 0 2.509184 8.924148 6.584386 37 1 0 1.554969 4.638103 9.942583 38 1 0 1.310959 5.376646 12.010494 39 1 0 0.734525 6.188636 14.244502 40 1 0 0.563847 10.222500 12.747932 41 1 0 1.143543 9.402508 10.491669 42 1 0 4.645796 8.571315 4.999700 43 1 0 4.910079 6.908173 5.563850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.118498 0.000000 3 F 5.697694 5.461765 0.000000 4 O 2.804269 4.976874 4.265316 0.000000 5 H 2.889696 4.425057 4.609319 0.965653 0.000000 6 N 6.835576 5.912227 5.706086 4.255064 4.808921 7 N 6.513777 5.525031 3.692292 4.030772 4.654723 8 N 5.290174 5.590000 3.771215 2.881433 3.640187 9 N 2.614921 7.691309 4.766311 4.219285 4.364273 10 N 9.348173 14.711953 11.636067 11.740741 11.760334 11 C 7.274196 5.699824 4.949502 4.643813 5.196805 12 C 5.556517 5.821543 5.059341 3.096688 3.782230 13 C 4.246633 5.891161 3.024291 2.362235 3.213453 14 C 3.352661 4.927899 2.866707 1.418660 1.973804 15 C 4.573515 3.634404 2.375372 2.479728 2.534096 16 C 5.078559 2.357960 3.645622 2.809390 2.466645 17 C 6.361038 1.370510 4.091882 4.194327 3.798453 18 C 7.114471 2.384254 3.634633 5.089701 4.827633 19 C 6.794078 3.656424 2.376723 4.938971 4.887950 20 C 5.602149 4.063767 1.400853 3.791578 3.902018 21 C 2.820002 5.839956 2.894450 2.403489 2.757003 22 C 1.786781 6.694310 4.197969 2.871961 3.077268 23 C 1.678027 8.442834 6.619569 4.432842 4.463715 24 C 2.574974 8.592849 6.081556 4.912621 4.987679 25 C 4.003031 9.832794 7.098332 6.376956 6.429870 26 C 4.673711 10.919281 8.445640 7.308169 7.336001 27 C 6.055243 12.106656 9.472301 8.654437 8.674714 28 C 6.773046 12.316032 9.345145 9.161409 9.192183 29 C 6.336724 11.369703 8.151183 8.444722 8.494113 30 C 5.033485 10.101974 6.940217 7.061594 7.124603 31 C 8.196004 13.632212 10.595359 10.587223 10.611090 32 H 8.321451 6.005283 5.527654 5.656646 6.146695 33 H 4.997102 6.214856 5.653223 2.818536 3.504904 34 H 4.786546 2.552734 4.550873 2.474485 1.941825 35 H 8.116595 2.589097 4.547858 6.130531 5.807262 36 H 3.766470 6.126180 2.225704 3.383520 3.711677 37 H 2.408442 9.215043 7.686468 5.205590 5.187715 38 H 4.373802 10.955596 8.817575 7.139451 7.157098 39 H 6.729509 12.964561 10.489822 9.425330 9.433124 40 H 7.175433 11.723980 8.296275 9.083894 9.138769 41 H 5.007416 9.429183 6.018888 6.654433 6.736705 42 H 4.913573 6.298968 2.376316 3.316091 4.088369 43 H 3.856418 6.774570 3.911944 2.528907 3.479768 6 7 8 9 10 6 N 0.000000 7 N 2.260625 0.000000 8 N 2.193110 1.362475 0.000000 9 N 8.028176 6.953979 6.024472 0.000000 10 N 15.558658 14.387114 13.517517 7.616754 0.000000 11 C 1.363561 1.320542 2.095817 8.041819 15.548974 12 C 1.322728 2.213217 1.349916 6.799235 14.294574 13 C 3.608307 2.452483 1.450242 4.644286 12.082717 14 C 4.400039 3.418167 2.507521 3.796057 11.405647 15 C 4.603149 3.365732 3.009502 4.690602 12.137743 16 C 4.647970 3.936188 3.649207 5.620232 12.989899 17 C 5.394236 4.575256 4.647270 6.653116 13.782504 18 C 6.066270 4.790222 5.129144 6.919006 13.798959 19 C 6.030299 4.330638 4.702245 6.221014 13.032136 20 C 5.315020 3.580271 3.659557 5.105648 12.219409 21 C 5.816783 4.639702 3.788428 2.380676 9.950279 22 C 6.760198 5.853231 4.841053 1.349021 8.919490 23 C 8.446004 7.962529 6.780079 2.304818 7.771147 24 C 8.871577 8.025755 6.980605 1.330721 6.857102 25 C 10.293359 9.341179 8.347619 2.443262 5.383447 26 C 11.250568 10.476595 9.400999 3.715807 4.827242 27 C 12.574172 11.708452 10.675719 4.865241 3.503321 28 C 13.017469 11.926622 11.008711 5.077561 2.585924 29 C 12.206956 10.948538 10.130500 4.240926 3.504535 30 C 10.841941 9.625135 8.781203 2.856309 4.826708 31 C 14.420731 13.281424 12.392157 6.477084 1.156102 32 H 2.155728 2.100438 3.136908 8.997576 16.478400 33 H 2.149526 3.240016 2.136766 6.587711 13.972334 34 H 4.483799 4.300048 3.785784 5.822667 13.203152 35 H 6.886214 5.670804 6.125715 7.863151 14.511452 36 H 6.328289 4.803997 4.204986 2.551324 9.751622 37 H 9.154963 8.854300 7.620799 3.337430 7.692814 38 H 11.068558 10.509350 9.349738 4.066467 5.622837 39 H 13.344282 12.591090 11.510110 5.821601 3.488986 40 H 12.728345 11.317798 10.603770 4.882361 3.488996 41 H 10.291761 8.918642 8.181865 2.512375 5.639420 42 H 4.211609 2.524380 2.058763 4.749153 11.957772 43 H 3.970249 3.248648 2.076599 4.494027 11.745926 11 12 13 14 15 11 C 0.000000 12 C 2.100887 0.000000 13 C 3.490059 2.530874 0.000000 14 C 4.370024 3.319807 1.563036 0.000000 15 C 4.277484 3.877685 2.590401 1.563844 0.000000 16 C 4.486121 4.127424 3.637474 2.570271 1.400709 17 C 5.020224 5.146871 4.778454 3.834282 2.393329 18 C 5.398837 5.879322 5.160281 4.372351 2.808527 19 C 5.219751 5.712402 4.499573 3.892037 2.459831 20 C 4.643607 4.760525 3.214049 2.602770 1.397468 21 C 5.724142 4.680660 2.491999 1.489077 2.454492 22 C 6.858562 5.526855 3.541100 2.576356 3.645546 23 C 8.820066 7.149030 5.587487 4.738123 5.875760 24 C 9.037802 7.593170 5.641195 4.805730 5.802590 25 C 10.405645 9.016550 6.965086 6.183263 7.090983 26 C 11.480104 9.947045 8.056663 7.304975 8.296606 27 C 12.754000 11.273943 9.300055 8.572844 9.503357 28 C 13.054318 11.747385 9.588278 8.873165 9.668427 29 C 12.126648 10.978011 8.697316 7.981420 8.661542 30 C 10.783458 9.613345 7.357300 6.605929 7.323712 31 C 14.429899 13.154052 10.962475 10.270268 11.027289 32 H 1.079485 3.142526 4.476793 5.323687 5.027421 33 H 3.157858 1.078033 2.862425 3.442765 4.279925 34 H 4.637882 3.922769 3.886451 2.809232 2.185972 35 H 6.170772 6.825395 6.228895 5.457019 3.893390 36 H 6.012063 5.291933 2.898944 2.200483 2.693964 37 H 9.638265 7.858840 6.497539 5.684463 6.838358 38 H 11.424770 9.755023 8.078064 7.338740 8.425616 39 H 13.596751 12.032468 10.161258 9.449287 10.428602 40 H 12.541252 11.539952 9.169579 8.484078 9.038700 41 H 10.120025 9.114526 6.761769 6.016813 6.600005 42 H 3.766131 3.335656 1.085650 2.193170 2.867980 43 H 4.116900 2.753995 1.090205 2.161623 3.512156 16 17 18 19 20 16 C 0.000000 17 C 1.384960 0.000000 18 C 2.438274 1.390929 0.000000 19 C 2.831476 2.407166 1.395830 0.000000 20 C 2.384851 2.693311 2.351887 1.368569 0.000000 21 C 3.568341 4.692276 5.011392 4.320645 3.038712 22 C 4.521573 5.684653 6.123957 5.541217 4.331650 23 C 6.469923 7.659250 8.277125 7.854473 6.702717 24 C 6.589596 7.668913 8.057117 7.460999 6.354730 25 C 7.907456 8.899967 9.173376 8.513532 7.485417 26 C 9.030615 10.066241 10.433807 9.839380 8.794077 27 C 10.266067 11.240562 11.521388 10.881148 9.892453 28 C 10.511316 11.381056 11.495160 10.762954 9.862794 29 C 9.569736 10.369205 10.368817 9.569459 8.720215 30 C 8.236167 9.089538 9.153138 8.374638 7.459085 31 C 11.876179 12.699979 12.755744 12.002002 11.153464 32 H 5.139113 5.425711 5.661221 5.546745 5.202230 33 H 4.465150 5.623825 6.501536 6.385721 5.347836 34 H 1.081328 2.125930 3.397951 3.911086 3.391972 35 H 3.398815 2.132466 1.087721 2.180295 3.360831 36 H 3.964564 4.867788 4.879744 3.948311 2.738436 37 H 7.329577 8.526287 9.221567 8.869063 7.730035 38 H 9.069893 10.177164 10.678975 10.171319 9.077625 39 H 11.143958 12.146618 12.488015 11.888008 10.883126 40 H 9.987316 10.686801 10.548967 9.686791 8.934389 41 H 7.576471 8.354591 8.303503 7.455647 6.589990 42 H 4.111568 5.066134 5.155172 4.243449 2.994508 43 H 4.490315 5.725373 6.193129 5.542127 4.221419 21 22 23 24 25 21 C 0.000000 22 C 1.374186 0.000000 23 C 3.785613 2.426953 0.000000 24 C 3.525626 2.230919 1.418349 0.000000 25 C 4.814713 3.620708 2.565323 1.473816 0.000000 26 C 6.022379 4.735817 3.021129 2.508644 1.402969 27 C 7.229773 6.000082 4.407026 3.780225 2.424088 28 C 7.439896 6.356551 5.225746 4.271206 2.797522 29 C 6.506622 5.581763 4.983556 3.763727 2.423661 30 C 5.137824 4.197690 3.812045 2.485882 1.404056 31 C 8.822701 7.771859 6.629184 5.701012 4.227345 32 H 6.654763 7.842346 9.862026 10.036362 11.386692 33 H 4.695472 5.294045 6.598955 7.216352 8.655581 34 H 3.897986 4.626408 6.277019 6.626715 8.004672 35 H 6.054358 7.130787 9.236854 8.987829 10.048287 36 H 1.083479 2.079339 4.450933 3.858681 4.930361 37 H 4.831593 3.488962 1.079673 2.246406 2.943342 38 H 6.193866 4.841599 2.711712 2.746813 2.168199 39 H 8.155535 6.880528 5.053634 4.652360 3.404753 40 H 6.996009 6.227489 5.928250 4.629993 3.405221 41 H 4.529954 3.827126 4.096244 2.682954 2.152945 42 H 2.700494 3.868570 6.060583 5.869195 7.068439 43 H 2.746173 3.428226 5.136379 5.312761 6.628036 26 27 28 29 30 26 C 0.000000 27 C 1.387308 0.000000 28 C 2.412386 1.401959 0.000000 29 C 2.793972 2.430949 1.403737 0.000000 30 C 2.420580 2.794054 2.412456 1.385563 0.000000 31 C 3.719125 2.451651 1.429823 2.453597 3.719112 32 H 12.493008 13.751949 14.005490 13.034417 11.703509 33 H 9.469780 10.822231 11.410645 10.752437 9.391829 34 H 9.012218 10.300042 10.683297 9.855129 8.504634 35 H 11.309385 12.355270 12.275963 11.128768 9.963099 36 H 6.249660 7.332775 7.338947 6.257868 4.952675 37 H 2.878944 4.209950 5.261042 5.304211 4.320631 38 H 1.082066 2.126956 3.384092 3.875871 3.410124 39 H 2.145767 1.082190 2.158363 3.411857 3.876236 40 H 3.876390 3.411295 2.159367 1.082428 2.145154 41 H 3.399686 3.875638 3.394147 2.140916 1.081600 42 H 8.244897 9.403233 9.543135 8.552304 7.265211 43 H 7.603292 8.859712 9.250047 8.473140 7.152387 31 32 33 34 35 31 C 0.000000 32 H 15.368438 0.000000 33 H 12.825952 4.170583 0.000000 34 H 12.073130 5.359330 4.045655 0.000000 35 H 13.496665 6.287233 7.474087 4.255190 0.000000 36 H 8.660842 6.851065 5.472073 4.529027 5.872478 37 H 6.590944 10.695148 7.202510 7.028319 10.166605 38 H 4.576685 12.466327 9.174593 8.924766 11.582814 39 H 2.675472 14.613585 11.513756 11.109613 13.325875 40 H 2.676706 13.400582 11.399653 10.371324 11.250612 41 H 4.591777 10.994062 9.005247 7.959592 9.094937 42 H 10.868778 4.611363 3.831202 4.589483 6.187527 43 H 10.624951 5.145216 2.743433 4.560786 7.270733 36 37 38 39 40 36 H 0.000000 37 H 5.527947 0.000000 38 H 6.592659 2.209354 0.000000 39 H 8.325252 4.645836 2.445894 0.000000 40 H 6.592371 6.327543 4.958255 4.305916 0.000000 41 H 4.166613 4.813556 4.306091 4.957825 2.469648 42 H 2.683437 7.032458 8.395135 10.317053 8.912005 43 H 3.296960 5.965173 7.540455 9.659539 9.026934 41 42 43 41 H 0.000000 42 H 6.566459 0.000000 43 H 6.685200 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): 0.3069452 0.0580035 0.0547458 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 2788.4434870498 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.38D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-35447.chk" B after Tr= -0.000210 -0.000297 0.000070 Rot= 1.000000 0.000004 -0.000020 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1796 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2682 2003. Error on total polarization charges = 0.02574 SCF Done: E(RB3LYP) = -1755.13452237 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 -0.000006066 0.000004515 -0.000021073 2 9 0.000025318 0.000014730 -0.000006220 3 9 -0.000060914 -0.000046820 -0.000035728 4 8 -0.000011444 0.000025222 0.000021041 5 1 0.000010612 0.000007018 -0.000029845 6 7 -0.000008598 0.000034763 -0.000011419 7 7 -0.000032185 -0.000048628 -0.000042697 8 7 0.000029451 -0.000019593 0.000000655 9 7 0.000004353 0.000062333 -0.000034911 10 7 -0.000034768 -0.000013433 -0.000009240 11 6 0.000030580 0.000063998 -0.000056252 12 6 -0.000032653 -0.000005188 0.000089711 13 6 0.000000734 -0.000015796 0.000021078 14 6 -0.000049427 -0.000001602 0.000055017 15 6 -0.000004441 -0.000030691 -0.000021571 16 6 0.000032329 0.000019626 0.000035123 17 6 -0.000049653 0.000003379 -0.000006205 18 6 0.000012635 -0.000014872 0.000002382 19 6 -0.000035720 0.000024963 -0.000021255 20 6 0.000124506 0.000040689 0.000086912 21 6 0.000021846 -0.000012327 -0.000086667 22 6 -0.000018570 -0.000060745 0.000086614 23 6 0.000035890 0.000028707 -0.000023608 24 6 -0.000037028 -0.000037879 0.000031935 25 6 0.000012838 0.000031506 -0.000017960 26 6 0.000001958 -0.000006700 -0.000018171 27 6 -0.000008143 0.000010050 0.000000208 28 6 -0.000025356 -0.000020501 -0.000019210 29 6 -0.000007749 0.000002195 0.000015431 30 6 0.000021930 -0.000022915 -0.000010696 31 6 0.000073420 0.000021535 0.000026887 32 1 0.000005092 0.000002685 -0.000012512 33 1 -0.000002327 -0.000005882 0.000005290 34 1 -0.000017327 -0.000017543 -0.000000244 35 1 -0.000016630 0.000009761 -0.000005210 36 1 0.000005764 0.000018100 0.000018911 37 1 -0.000002745 -0.000016076 -0.000008372 38 1 -0.000002974 -0.000010733 -0.000005757 39 1 -0.000000476 -0.000005383 0.000000729 40 1 0.000002997 -0.000001635 0.000003982 41 1 0.000002441 0.000002822 0.000001552 42 1 0.000002384 -0.000003826 0.000008110 43 1 0.000008117 -0.000009831 -0.000006746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124506 RMS 0.000030924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085283 RMS 0.000018007 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= -8.97D-07 DEPred=-9.39D-07 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.11D-02 DXMaxT set to 4.05D-01 ITU= 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00305 0.00364 0.00770 0.01034 0.01082 Eigenvalues --- 0.01193 0.01439 0.01513 0.01608 0.01713 Eigenvalues --- 0.01755 0.01772 0.01888 0.01972 0.02047 Eigenvalues --- 0.02052 0.02082 0.02116 0.02120 0.02128 Eigenvalues --- 0.02155 0.02157 0.02168 0.02188 0.02191 Eigenvalues --- 0.02193 0.02245 0.02284 0.02292 0.02386 Eigenvalues --- 0.02438 0.02475 0.02499 0.02705 0.03289 Eigenvalues --- 0.04183 0.04841 0.05459 0.06878 0.07445 Eigenvalues --- 0.07763 0.08671 0.09427 0.12093 0.12959 Eigenvalues --- 0.15707 0.15885 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16013 0.16031 0.16092 Eigenvalues --- 0.16184 0.17565 0.19964 0.21374 0.22042 Eigenvalues --- 0.22124 0.22985 0.23101 0.23267 0.23623 Eigenvalues --- 0.23875 0.23986 0.24500 0.24896 0.24965 Eigenvalues --- 0.25009 0.25094 0.25297 0.25755 0.25989 Eigenvalues --- 0.26439 0.26920 0.27155 0.31858 0.32795 Eigenvalues --- 0.33418 0.34597 0.34921 0.35152 0.35271 Eigenvalues --- 0.35339 0.35528 0.35544 0.35591 0.35695 Eigenvalues --- 0.35895 0.36043 0.36083 0.36399 0.36903 Eigenvalues --- 0.38693 0.40995 0.41389 0.41730 0.42058 Eigenvalues --- 0.42232 0.43525 0.43653 0.44991 0.45306 Eigenvalues --- 0.45403 0.46046 0.46422 0.46727 0.47547 Eigenvalues --- 0.48069 0.48752 0.49455 0.50890 0.51927 Eigenvalues --- 0.52806 0.53419 0.54230 0.54501 0.55031 Eigenvalues --- 0.59627 0.64064 1.30850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.25639301D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50598 -0.01852 -0.28564 -0.12550 -0.08775 RFO-DIIS coefs: 0.00268 0.00875 Iteration 1 RMS(Cart)= 0.00297805 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37653 -0.00003 0.00006 -0.00008 -0.00003 3.37650 R2 3.17101 -0.00002 -0.00044 0.00023 -0.00021 3.17080 R3 2.58989 -0.00002 0.00003 -0.00011 -0.00008 2.58980 R4 2.64723 -0.00009 0.00028 -0.00034 -0.00007 2.64716 R5 1.82482 -0.00001 -0.00004 0.00000 -0.00004 1.82478 R6 2.68088 -0.00003 0.00045 -0.00019 0.00027 2.68114 R7 2.57676 0.00002 0.00010 -0.00001 0.00009 2.57685 R8 2.49959 0.00007 -0.00010 0.00018 0.00007 2.49967 R9 2.57471 0.00005 -0.00014 0.00020 0.00006 2.57476 R10 2.49546 -0.00001 -0.00003 -0.00001 -0.00004 2.49542 R11 2.55097 -0.00005 0.00001 -0.00009 -0.00008 2.55089 R12 2.74056 0.00001 -0.00001 0.00004 0.00002 2.74058 R13 2.54928 -0.00003 -0.00003 -0.00008 -0.00011 2.54917 R14 2.51470 0.00000 0.00010 0.00001 0.00011 2.51481 R15 2.18472 -0.00000 0.00007 -0.00003 0.00003 2.18475 R16 2.03993 0.00001 -0.00010 0.00010 -0.00000 2.03993 R17 2.03719 0.00001 -0.00008 0.00007 -0.00001 2.03718 R18 2.95371 0.00001 0.00015 -0.00004 0.00012 2.95383 R19 2.05158 -0.00000 -0.00000 0.00001 0.00001 2.05159 R20 2.06019 0.00001 -0.00005 0.00004 -0.00001 2.06018 R21 2.95524 -0.00003 0.00001 -0.00018 -0.00017 2.95507 R22 2.81395 -0.00007 0.00014 -0.00028 -0.00014 2.81381 R23 2.64696 -0.00001 -0.00018 0.00004 -0.00015 2.64681 R24 2.64083 0.00000 0.00033 -0.00015 0.00018 2.64101 R25 2.61719 0.00002 0.00001 0.00005 0.00007 2.61726 R26 2.04341 0.00002 -0.00006 0.00009 0.00003 2.04344 R27 2.62847 -0.00001 0.00009 -0.00003 0.00006 2.62854 R28 2.63774 0.00002 0.00017 -0.00012 0.00005 2.63779 R29 2.05550 0.00002 -0.00007 0.00008 0.00001 2.05551 R30 2.58622 0.00005 -0.00020 0.00013 -0.00007 2.58615 R31 2.59683 -0.00000 -0.00007 0.00003 -0.00004 2.59680 R32 2.04748 0.00002 -0.00003 0.00007 0.00004 2.04752 R33 2.68029 0.00001 0.00003 -0.00006 -0.00003 2.68026 R34 2.04029 0.00001 -0.00004 0.00004 0.00000 2.04029 R35 2.78511 -0.00003 0.00012 -0.00015 -0.00002 2.78508 R36 2.65123 -0.00001 0.00006 -0.00006 0.00001 2.65124 R37 2.65328 -0.00001 0.00002 -0.00005 -0.00003 2.65326 R38 2.62163 0.00001 0.00005 -0.00000 0.00005 2.62168 R39 2.04481 0.00001 -0.00015 0.00010 -0.00005 2.04476 R40 2.64932 -0.00000 -0.00002 -0.00000 -0.00002 2.64930 R41 2.04504 0.00000 -0.00009 0.00005 -0.00004 2.04500 R42 2.65268 -0.00001 0.00007 -0.00005 0.00003 2.65271 R43 2.70197 0.00001 -0.00011 0.00007 -0.00003 2.70194 R44 2.61833 0.00001 -0.00004 0.00005 0.00001 2.61835 R45 2.04549 0.00000 -0.00009 0.00005 -0.00004 2.04545 R46 2.04393 0.00000 -0.00005 0.00003 -0.00001 2.04391 A1 1.55107 -0.00003 0.00018 -0.00024 -0.00006 1.55101 A2 1.92520 -0.00000 0.00000 -0.00005 -0.00004 1.92516 A3 1.79580 0.00005 -0.00051 0.00058 0.00007 1.79587 A4 1.79279 0.00005 -0.00044 0.00056 0.00012 1.79291 A5 1.90878 -0.00000 0.00017 -0.00019 -0.00003 1.90875 A6 2.11770 0.00003 -0.00001 0.00019 0.00018 2.11788 A7 2.25668 -0.00002 -0.00016 0.00001 -0.00016 2.25652 A8 1.96723 -0.00005 0.00030 -0.00033 -0.00003 1.96720 A9 2.00264 -0.00006 0.00057 -0.00071 -0.00014 2.00250 A10 2.15456 0.00003 -0.00031 0.00033 0.00002 2.15458 A11 2.12596 0.00004 -0.00025 0.00038 0.00012 2.12608 A12 1.92477 -0.00003 0.00021 -0.00023 -0.00002 1.92475 A13 2.21323 0.00002 0.00000 0.00013 0.00013 2.21336 A14 2.14518 0.00001 -0.00022 0.00011 -0.00011 2.14508 A15 1.96504 -0.00001 -0.00008 0.00006 -0.00003 1.96501 A16 1.87948 0.00001 0.00013 -0.00007 0.00006 1.87954 A17 1.89941 -0.00000 -0.00007 0.00004 -0.00003 1.89938 A18 1.92851 -0.00001 0.00032 -0.00019 0.00013 1.92863 A19 1.88120 0.00002 -0.00007 0.00010 0.00002 1.88123 A20 1.90970 -0.00000 -0.00022 0.00007 -0.00016 1.90954 A21 1.82715 0.00000 -0.00004 0.00009 0.00004 1.82719 A22 1.96175 -0.00001 0.00050 -0.00036 0.00014 1.96188 A23 1.94562 0.00002 -0.00062 0.00031 -0.00031 1.94531 A24 1.95260 0.00001 0.00013 -0.00006 0.00007 1.95267 A25 1.91017 -0.00001 -0.00049 0.00027 -0.00022 1.90995 A26 1.86748 -0.00001 0.00047 -0.00021 0.00026 1.86774 A27 2.09656 -0.00001 0.00012 -0.00003 0.00008 2.09664 A28 2.14549 -0.00001 0.00029 -0.00023 0.00006 2.14555 A29 2.04069 0.00002 -0.00040 0.00027 -0.00013 2.04055 A30 2.06722 0.00000 0.00032 -0.00007 0.00024 2.06747 A31 2.14572 0.00001 -0.00000 0.00003 0.00003 2.14575 A32 2.06936 -0.00001 -0.00029 0.00003 -0.00026 2.06910 A33 2.05393 0.00001 -0.00013 0.00011 -0.00002 2.05392 A34 2.08395 -0.00000 0.00037 -0.00014 0.00024 2.08418 A35 2.14491 -0.00000 -0.00026 0.00004 -0.00022 2.14469 A36 2.08547 0.00000 0.00028 -0.00022 0.00006 2.08553 A37 2.06287 -0.00001 -0.00038 0.00017 -0.00020 2.06266 A38 2.13439 0.00000 0.00010 0.00004 0.00014 2.13453 A39 2.03486 0.00000 -0.00044 0.00046 0.00002 2.03488 A40 2.02763 0.00000 -0.00013 0.00012 -0.00001 2.02762 A41 2.06343 0.00003 -0.00038 0.00041 0.00003 2.06346 A42 2.19156 -0.00003 0.00048 -0.00048 -0.00000 2.19156 A43 2.23783 -0.00000 0.00024 -0.00022 0.00003 2.23785 A44 2.03715 0.00002 -0.00021 0.00024 0.00003 2.03718 A45 2.00819 -0.00001 -0.00004 -0.00002 -0.00006 2.00813 A46 1.95913 0.00006 -0.00033 0.00039 0.00007 1.95919 A47 2.19534 -0.00003 0.00025 -0.00027 -0.00002 2.19531 A48 2.12760 -0.00004 0.00009 -0.00011 -0.00002 2.12757 A49 1.95927 0.00002 0.00012 0.00003 0.00015 1.95942 A50 2.09676 -0.00002 -0.00006 -0.00010 -0.00016 2.09659 A51 2.22714 0.00001 -0.00005 0.00007 0.00002 2.22715 A52 1.98802 0.00000 -0.00027 0.00015 -0.00012 1.98789 A53 2.11374 -0.00003 0.00020 -0.00024 -0.00003 2.11370 A54 2.18138 0.00003 0.00007 0.00009 0.00016 2.18154 A55 2.11833 -0.00002 -0.00001 -0.00004 -0.00005 2.11828 A56 2.08515 0.00001 -0.00003 0.00004 0.00001 2.08516 A57 2.07970 0.00001 0.00004 -0.00000 0.00004 2.07974 A58 2.10538 -0.00001 -0.00000 -0.00002 -0.00002 2.10536 A59 2.11113 0.00000 0.00010 -0.00006 0.00004 2.11117 A60 2.06665 0.00001 -0.00009 0.00007 -0.00002 2.06663 A61 2.08981 0.00000 -0.00011 0.00007 -0.00004 2.08978 A62 2.09718 -0.00000 0.00000 -0.00000 -0.00000 2.09718 A63 2.09619 -0.00000 0.00010 -0.00007 0.00004 2.09623 A64 2.09603 0.00000 0.00015 -0.00009 0.00006 2.09609 A65 2.09329 0.00001 -0.00008 0.00006 -0.00002 2.09327 A66 2.09387 -0.00001 -0.00007 0.00002 -0.00004 2.09382 A67 2.08986 -0.00000 -0.00009 0.00004 -0.00005 2.08982 A68 2.09489 -0.00000 0.00011 -0.00007 0.00004 2.09492 A69 2.09843 0.00000 -0.00002 0.00003 0.00001 2.09844 A70 2.10558 -0.00000 0.00001 -0.00001 0.00000 2.10558 A71 2.08503 0.00000 0.00009 -0.00004 0.00005 2.08509 A72 2.09257 -0.00000 -0.00010 0.00005 -0.00005 2.09251 A73 3.14243 -0.00001 0.00053 -0.00046 0.00007 3.14250 A74 3.14267 -0.00007 0.00044 -0.00293 -0.00250 3.14017 D1 -0.00821 -0.00000 -0.00001 0.00003 0.00002 -0.00820 D2 3.08301 0.00000 0.00022 0.00024 0.00046 3.08347 D3 0.00288 0.00000 -0.00019 0.00015 -0.00003 0.00285 D4 3.13844 0.00000 -0.00003 -0.00005 -0.00008 3.13837 D5 -2.81887 0.00002 0.00367 -0.00001 0.00366 -2.81520 D6 -0.69576 0.00002 0.00409 -0.00023 0.00385 -0.69191 D7 1.40089 0.00002 0.00460 -0.00054 0.00406 1.40495 D8 0.00213 -0.00001 0.00004 -0.00019 -0.00015 0.00199 D9 3.13599 -0.00000 0.00016 -0.00011 0.00005 3.13604 D10 -0.00217 -0.00000 -0.00002 -0.00004 -0.00005 -0.00222 D11 -3.14075 0.00000 0.00034 -0.00009 0.00025 -3.14050 D12 -0.00025 -0.00001 0.00003 -0.00033 -0.00029 -0.00055 D13 -3.13458 -0.00001 0.00016 -0.00007 0.00009 -3.13449 D14 -0.00119 0.00001 -0.00005 0.00032 0.00028 -0.00091 D15 -3.13518 0.00001 -0.00016 0.00025 0.00009 -3.13510 D16 0.00162 0.00001 -0.00001 0.00024 0.00023 0.00184 D17 3.14034 0.00000 -0.00035 0.00029 -0.00006 3.14028 D18 3.13519 0.00000 -0.00014 -0.00005 -0.00020 3.13499 D19 -0.00928 -0.00000 -0.00048 -0.00000 -0.00048 -0.00976 D20 1.76067 -0.00002 -0.00133 -0.00047 -0.00179 1.75888 D21 -0.36955 -0.00001 -0.00176 -0.00022 -0.00198 -0.37152 D22 -2.43804 -0.00001 -0.00152 -0.00028 -0.00181 -2.43985 D23 -1.37206 -0.00001 -0.00118 -0.00014 -0.00132 -1.37338 D24 2.78091 -0.00000 -0.00161 0.00010 -0.00151 2.77940 D25 0.71241 0.00000 -0.00137 0.00004 -0.00134 0.71108 D26 0.01157 -0.00000 0.00022 -0.00021 0.00000 0.01157 D27 -3.08189 -0.00000 -0.00001 -0.00041 -0.00042 -3.08231 D28 -0.00952 0.00000 -0.00036 0.00034 -0.00003 -0.00955 D29 -3.14119 -0.00000 -0.00032 0.00001 -0.00032 -3.14150 D30 1.14354 -0.00000 0.00067 -0.00020 0.00047 1.14401 D31 -0.98557 0.00001 0.00002 0.00022 0.00024 -0.98532 D32 -3.05227 0.00001 -0.00033 0.00035 0.00002 -3.05225 D33 -3.03739 -0.00001 0.00100 -0.00038 0.00062 -3.03677 D34 1.11669 0.00000 0.00035 0.00004 0.00039 1.11708 D35 -0.95001 0.00001 0.00000 0.00016 0.00017 -0.94985 D36 -0.95148 -0.00000 0.00086 -0.00035 0.00052 -0.95096 D37 -3.08058 0.00001 0.00021 0.00007 0.00029 -3.08030 D38 1.13590 0.00001 -0.00013 0.00020 0.00007 1.13596 D39 -0.02508 0.00000 -0.00027 0.00013 -0.00014 -0.02523 D40 -3.13332 -0.00000 -0.00044 -0.00024 -0.00067 -3.13400 D41 2.02485 0.00000 0.00009 -0.00005 0.00005 2.02490 D42 -1.08339 -0.00000 -0.00007 -0.00041 -0.00048 -1.08387 D43 -2.16641 -0.00001 -0.00013 0.00011 -0.00002 -2.16643 D44 1.00853 -0.00002 -0.00030 -0.00025 -0.00055 1.00798 D45 0.11441 -0.00000 -0.00062 -0.00035 -0.00097 0.11344 D46 -3.03449 -0.00000 -0.00095 -0.00021 -0.00116 -3.03564 D47 -1.89849 -0.00001 0.00009 -0.00080 -0.00071 -1.89921 D48 1.23579 -0.00001 -0.00024 -0.00066 -0.00089 1.23490 D49 2.26575 -0.00001 -0.00007 -0.00075 -0.00082 2.26493 D50 -0.88315 -0.00001 -0.00040 -0.00061 -0.00101 -0.88416 D51 -3.12468 -0.00001 -0.00039 -0.00020 -0.00059 -3.12527 D52 -0.02894 -0.00000 0.00023 -0.00049 -0.00025 -0.02919 D53 -0.01448 0.00000 -0.00022 0.00013 -0.00009 -0.01457 D54 3.08126 0.00000 0.00041 -0.00016 0.00025 3.08151 D55 0.04936 -0.00001 0.00158 -0.00098 0.00060 0.04996 D56 -3.12900 0.00001 0.00050 0.00058 0.00108 -3.12791 D57 -3.05988 -0.00001 0.00141 -0.00132 0.00008 -3.05979 D58 0.04495 0.00000 0.00033 0.00024 0.00056 0.04551 D59 3.13729 -0.00001 0.00042 -0.00081 -0.00039 3.13690 D60 -0.03479 -0.00000 -0.00012 -0.00022 -0.00035 -0.03514 D61 0.03951 -0.00002 -0.00018 -0.00054 -0.00072 0.03879 D62 -3.13257 -0.00001 -0.00072 0.00005 -0.00068 -3.13325 D63 -3.11556 0.00001 -0.00014 0.00054 0.00040 -3.11516 D64 0.05756 0.00001 -0.00041 0.00086 0.00045 0.05801 D65 0.05702 -0.00000 0.00042 -0.00007 0.00036 0.05738 D66 -3.05304 0.00000 0.00016 0.00025 0.00041 -3.05263 D67 -0.02708 0.00001 -0.00033 0.00041 0.00008 -0.02700 D68 3.08164 0.00000 -0.00006 0.00008 0.00002 3.08166 D69 3.08044 0.00001 -0.00115 0.00108 -0.00007 3.08037 D70 -0.02370 -0.00001 -0.00005 -0.00051 -0.00056 -0.02426 D71 0.05586 -0.00001 -0.00107 -0.00005 -0.00111 0.05475 D72 -3.14065 -0.00000 -0.00083 0.00020 -0.00063 -3.14128 D73 -3.07852 -0.00001 -0.00074 -0.00019 -0.00093 -3.07945 D74 0.00815 -0.00000 -0.00051 0.00006 -0.00045 0.00770 D75 0.00305 -0.00001 0.00036 -0.00031 0.00004 0.00309 D76 3.13427 0.00000 0.00031 0.00003 0.00034 3.13461 D77 -3.13196 -0.00000 0.00019 -0.00009 0.00009 -3.13187 D78 -0.00074 0.00001 0.00014 0.00025 0.00039 -0.00035 D79 -3.02880 -0.00001 -0.00228 -0.00040 -0.00268 -3.03148 D80 0.11095 -0.00001 -0.00242 -0.00031 -0.00272 0.10822 D81 0.12387 -0.00002 -0.00223 -0.00077 -0.00300 0.12087 D82 -3.01957 -0.00002 -0.00237 -0.00068 -0.00304 -3.02262 D83 3.14080 0.00000 -0.00015 0.00014 -0.00001 3.14079 D84 0.00703 -0.00000 -0.00029 0.00007 -0.00022 0.00681 D85 0.00105 0.00000 -0.00001 0.00005 0.00003 0.00108 D86 -3.13272 -0.00000 -0.00015 -0.00002 -0.00018 -3.13290 D87 3.14096 -0.00000 0.00014 -0.00010 0.00003 3.14100 D88 0.00222 -0.00000 0.00014 -0.00013 0.00001 0.00223 D89 -0.00244 0.00000 0.00000 -0.00001 -0.00001 -0.00244 D90 -3.14118 -0.00000 0.00001 -0.00004 -0.00003 -3.14121 D91 0.00066 -0.00000 0.00004 -0.00010 -0.00006 0.00060 D92 -3.13909 -0.00000 -0.00004 -0.00001 -0.00005 -3.13913 D93 3.13463 0.00000 0.00018 -0.00003 0.00014 3.13477 D94 -0.00512 0.00000 0.00010 0.00006 0.00016 -0.00496 D95 -0.00103 0.00000 -0.00005 0.00012 0.00006 -0.00096 D96 3.14078 0.00000 -0.00006 0.00016 0.00010 3.14088 D97 3.13872 0.00000 0.00003 0.00002 0.00005 3.13877 D98 -0.00265 0.00000 0.00002 0.00006 0.00008 -0.00257 D99 -0.00034 -0.00000 0.00004 -0.00008 -0.00004 -0.00038 D100 3.14088 -0.00000 0.00010 -0.00003 0.00007 3.14094 D101 3.14103 -0.00000 0.00005 -0.00012 -0.00007 3.14096 D102 -0.00093 -0.00000 0.00010 -0.00007 0.00003 -0.00090 D103 0.00208 0.00000 -0.00001 0.00003 0.00001 0.00210 D104 3.14082 0.00000 -0.00002 0.00005 0.00003 3.14085 D105 -3.13913 -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 0.000085 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.017972 0.001800 NO RMS Displacement 0.002978 0.001200 NO Predicted change in Energy=-5.648545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107074 5.352419 7.709474 2 9 0 -0.398400 7.464209 1.392792 3 9 0 2.906481 10.179266 4.789463 4 8 0 2.644685 5.927902 5.018962 5 1 0 1.711618 5.728410 4.870519 6 7 0 5.327243 6.024697 1.716708 7 7 0 4.966898 8.098516 2.541024 8 7 0 4.767135 7.159490 3.507845 9 7 0 1.845927 7.739619 8.744313 10 7 0 0.006608 9.109898 16.007499 11 6 0 5.298683 7.369248 1.491328 12 6 0 4.986710 5.931752 2.991506 13 6 0 4.370028 7.532990 4.851735 14 6 0 2.840768 7.330512 5.104001 15 6 0 1.970418 8.117815 4.070574 16 6 0 1.142757 7.426282 3.176969 17 6 0 0.401710 8.157203 2.263287 18 6 0 0.412848 9.547499 2.221755 19 6 0 1.250854 10.254121 3.085962 20 6 0 1.998680 9.510565 3.958182 21 6 0 2.488617 7.848849 6.454721 22 6 0 2.143565 7.133846 7.576345 23 6 0 1.707134 5.515079 9.330890 24 6 0 1.608409 6.873567 9.726408 25 6 0 1.264843 7.336084 11.082924 26 6 0 1.141582 6.436010 12.152040 27 6 0 0.818428 6.888360 13.423123 28 6 0 0.612155 8.257613 13.642351 29 6 0 0.733440 9.166770 12.579693 30 6 0 1.058118 8.705438 11.314166 31 6 0 0.278069 8.728396 14.950438 32 1 0 5.533232 7.817836 0.537891 33 1 0 4.890718 5.027318 3.570237 34 1 0 1.087760 6.346919 3.141518 35 1 0 -0.261712 10.046170 1.529334 36 1 0 2.509442 8.924345 6.584509 37 1 0 1.551565 4.638186 9.941261 38 1 0 1.302435 5.375679 12.008405 39 1 0 0.727527 6.187665 14.242789 40 1 0 0.573357 10.223630 12.750044 41 1 0 1.151534 9.403667 10.493438 42 1 0 4.645547 8.572552 5.000230 43 1 0 4.910509 6.909609 5.564346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.116005 0.000000 3 F 5.697715 5.461790 0.000000 4 O 2.803401 4.976919 4.265596 0.000000 5 H 2.890920 4.422641 4.609163 0.965633 0.000000 6 N 6.836277 5.912707 5.706344 4.255628 4.806980 7 N 6.514024 5.523332 3.691927 4.030437 4.651967 8 N 5.291040 5.590085 3.771422 2.881853 3.638826 9 N 2.614921 7.691406 4.766287 4.218835 4.366839 10 N 9.348146 14.712647 11.636027 11.740208 11.763241 11 C 7.274565 5.698726 4.949397 4.643855 5.194066 12 C 5.557620 5.822690 5.059780 3.097688 3.781305 13 C 4.247648 5.891258 3.024670 2.362431 3.213099 14 C 3.352558 4.927794 2.866819 1.418800 1.973885 15 C 4.572492 3.634421 2.375415 2.479879 2.533011 16 C 5.076850 2.357942 3.645516 2.809603 2.464646 17 C 6.358933 1.370466 4.091966 4.194576 3.796386 18 C 7.112253 2.384408 3.634619 5.089887 4.825784 19 C 6.792396 3.656565 2.376683 4.939172 4.886614 20 C 5.601260 4.063840 1.400818 3.791841 3.901213 21 C 2.819953 5.840030 2.894571 2.403289 2.758566 22 C 1.786767 6.693807 4.198015 2.871520 3.079500 23 C 1.677916 8.440722 6.619489 4.431946 4.465472 24 C 2.574992 8.592165 6.081617 4.912046 4.990160 25 C 4.003055 9.832673 7.098331 6.376408 6.432589 26 C 4.673622 10.917424 8.445967 7.307413 7.337996 27 C 6.055206 12.105418 9.472598 8.653763 8.676999 28 C 6.773032 12.316753 9.345068 9.160871 9.195146 29 C 6.336811 11.372182 8.150762 8.444393 8.497676 30 C 5.033572 10.104244 6.939766 7.061267 7.128137 31 C 8.195978 13.633252 10.595234 10.586683 10.614130 32 H 8.321564 6.003346 5.527390 5.656461 6.143460 33 H 4.998764 6.217272 5.653873 2.820376 3.505559 34 H 4.784793 2.552460 4.550863 2.474750 1.939380 35 H 8.113974 2.589179 4.547923 6.130643 5.805222 36 H 3.766444 6.127110 2.225906 3.383475 3.713258 37 H 2.408235 9.212225 7.686376 5.204546 5.189087 38 H 4.373648 10.951988 8.818193 7.138550 7.158300 39 H 6.729413 12.962242 10.490285 9.424540 9.434977 40 H 7.175537 11.727997 8.295558 9.083684 9.142733 41 H 5.007607 9.433216 6.018033 6.654347 6.740803 42 H 4.914580 6.299479 2.377037 3.316319 4.088264 43 H 3.858194 6.774508 3.912445 2.528863 3.479875 6 7 8 9 10 6 N 0.000000 7 N 2.260547 0.000000 8 N 2.193091 1.362505 0.000000 9 N 8.027936 6.953422 6.024168 0.000000 10 N 15.558095 14.386568 13.516954 7.616733 0.000000 11 C 1.363609 1.320521 2.095921 8.041424 15.548477 12 C 1.322767 2.213186 1.349874 6.799095 14.293988 13 C 3.608269 2.452644 1.450254 4.643915 12.082100 14 C 4.400167 3.417472 2.507559 3.795912 11.405479 15 C 4.603271 3.364341 3.009431 4.690668 12.137996 16 C 4.648304 3.934512 3.649215 5.620316 12.990300 17 C 5.395110 4.574006 4.647719 6.653108 13.782855 18 C 6.067659 4.789661 5.129954 6.918519 13.798668 19 C 6.031569 4.330424 4.703079 6.220432 13.031635 20 C 5.315526 3.579461 3.659877 5.105550 12.219449 21 C 5.816709 4.639099 3.788263 2.380591 9.950185 22 C 6.760278 5.852884 4.841122 1.348963 8.919402 23 C 8.446341 7.962569 6.780527 2.304759 7.771204 24 C 8.871618 8.025566 6.980675 1.330779 6.857043 25 C 10.293146 9.340802 8.347399 2.443277 5.383400 26 C 11.251004 10.477051 9.401604 3.715925 4.827256 27 C 12.574398 11.708730 10.676073 4.865353 3.503324 28 C 13.016871 11.925962 11.008085 5.077527 2.585924 29 C 12.205740 10.947064 10.129081 4.240816 3.504479 30 C 10.840803 9.623666 8.779829 2.856150 4.826659 31 C 14.419978 13.280642 12.391373 6.477025 1.156119 32 H 2.155780 2.100489 3.137029 8.997094 16.477917 33 H 2.149625 3.239960 2.136661 6.587745 13.971666 34 H 4.484097 4.298418 3.785798 5.822864 13.203651 35 H 6.887944 5.670559 6.126722 7.862458 14.510888 36 H 6.327990 4.803214 4.204492 2.551192 9.751479 37 H 9.155404 8.854484 7.621397 3.337396 7.693006 38 H 11.069749 10.510635 9.351237 4.066680 5.622838 39 H 13.344911 12.591860 11.510947 5.821736 3.489036 40 H 12.726547 11.315627 10.601650 4.882174 3.488927 41 H 10.290043 8.916352 8.179695 2.512106 5.639328 42 H 4.211626 2.525009 2.058820 4.748664 11.956942 43 H 3.970019 3.249178 2.076582 4.493637 11.745167 11 12 13 14 15 11 C 0.000000 12 C 2.101013 0.000000 13 C 3.490207 2.530753 0.000000 14 C 4.369697 3.320275 1.563097 0.000000 15 C 4.276706 3.878308 2.590437 1.563754 0.000000 16 C 4.485127 4.128437 3.637514 2.570188 1.400632 17 C 5.019676 5.148316 4.778834 3.834329 2.393467 18 C 5.399045 5.881016 5.160844 4.372318 2.808585 19 C 5.220179 5.713878 4.500195 3.892017 2.459885 20 C 4.643343 4.761375 3.214426 2.602815 1.397563 21 C 5.723789 4.680767 2.491794 1.489003 2.454594 22 C 6.858397 5.527137 3.541179 2.576287 3.645354 23 C 8.820198 7.149617 5.588005 4.737881 5.874903 24 C 9.037719 7.593341 5.641260 4.805638 5.802385 25 C 10.405368 9.016401 6.964816 6.183130 7.090980 26 C 11.480558 9.947596 8.057337 7.304945 8.296115 27 C 12.754280 11.274232 9.300435 8.572815 9.503095 28 C 13.053739 11.746780 9.587576 8.872973 9.668678 29 C 12.125360 10.976746 8.695708 7.981143 8.662305 30 C 10.782205 9.612171 7.355705 6.605635 7.324426 31 C 14.429189 13.153272 10.961612 10.270046 11.027616 32 H 1.079484 3.142646 4.476989 5.323177 5.026279 33 H 3.157995 1.078028 2.862122 3.443752 4.281315 34 H 4.636826 3.923860 3.886501 2.809240 2.185933 35 H 6.171333 6.827321 6.229562 5.456961 3.893438 36 H 6.011546 5.291705 2.898302 2.200451 2.694607 37 H 9.638514 7.859556 6.498222 5.684166 6.837267 38 H 11.425989 9.756411 8.079730 7.338844 8.424647 39 H 13.597476 12.033183 10.162165 9.449303 10.428050 40 H 12.539334 11.538066 9.167199 8.483706 9.039881 41 H 10.118088 9.112725 6.759212 6.016438 6.601301 42 H 3.766553 3.335444 1.085657 2.193322 2.868338 43 H 4.117210 2.753455 1.090200 2.161690 3.512158 16 17 18 19 20 16 C 0.000000 17 C 1.384995 0.000000 18 C 2.438189 1.390961 0.000000 19 C 2.831367 2.407261 1.395858 0.000000 20 C 2.384772 2.693432 2.351894 1.368534 0.000000 21 C 3.568412 4.692376 5.011211 4.320409 3.038758 22 C 4.521243 5.684180 6.123131 5.540450 4.331384 23 C 6.468536 7.657412 8.274985 7.852760 6.701858 24 C 6.589194 7.668248 8.055998 7.459995 6.354409 25 C 7.907412 8.899733 9.172599 8.512728 7.485242 26 C 9.029537 10.064658 10.431825 9.837870 8.793567 27 C 10.265389 11.239464 11.519816 10.879901 9.892121 28 C 10.511749 11.381453 11.494935 10.762496 9.862833 29 C 9.571209 10.370993 10.369889 9.569795 8.720635 30 C 8.237559 9.091196 9.154090 8.374898 7.459449 31 C 11.876774 12.700605 12.755723 12.001665 11.153564 32 H 5.137541 5.424453 5.660872 5.546793 5.201614 33 H 4.467315 5.626322 6.503980 6.387691 5.349195 34 H 1.081344 2.125814 3.397820 3.910999 3.391957 35 H 3.398684 2.132373 1.087728 2.180410 3.360885 36 H 3.965268 4.868676 4.880333 3.948694 2.739001 37 H 7.327772 8.523903 9.218936 8.867033 7.728986 38 H 9.067785 10.174257 10.675858 10.169161 9.076791 39 H 11.142664 12.144699 12.485702 11.886325 10.882584 40 H 9.989652 10.689793 10.551198 9.687850 8.935147 41 H 7.578974 8.357709 8.305846 7.456799 6.590801 42 H 4.111904 5.066905 5.156179 4.244530 2.995269 43 H 4.490264 5.725622 6.193571 5.542672 4.221787 21 22 23 24 25 21 C 0.000000 22 C 1.374165 0.000000 23 C 3.785438 2.426790 0.000000 24 C 3.525603 2.230899 1.418334 0.000000 25 C 4.814646 3.620657 2.565406 1.473803 0.000000 26 C 6.022463 4.735814 3.021068 2.508600 1.402973 27 C 7.229847 6.000089 4.407048 3.780210 2.424102 28 C 7.439773 6.356453 5.225817 4.271149 2.797477 29 C 6.506369 5.581642 4.983738 3.763719 2.423657 30 C 5.137536 4.197547 3.812216 2.485869 1.404043 31 C 8.822547 7.771739 6.629250 5.700937 4.227282 32 H 6.654286 7.842035 9.861975 10.036171 11.386350 33 H 4.695889 5.294639 6.599867 7.216691 8.655509 34 H 3.898142 4.626193 6.275659 6.626403 8.004732 35 H 6.054087 7.129750 9.234252 8.986367 10.047190 36 H 1.083500 2.079301 4.450775 3.858637 4.930247 37 H 4.831395 3.488783 1.079673 2.246401 2.943511 38 H 6.194110 4.841674 2.711512 2.746779 2.168206 39 H 8.155671 6.880545 5.053588 4.652323 3.404750 40 H 6.995635 6.227318 5.928450 4.629971 3.405196 41 H 4.529513 3.826963 4.096502 2.682998 2.152958 42 H 2.700303 3.868612 6.061108 5.869201 7.068040 43 H 2.745997 3.428469 5.137430 5.312996 6.627781 26 27 28 29 30 26 C 0.000000 27 C 1.387336 0.000000 28 C 2.412375 1.401949 0.000000 29 C 2.794014 2.430997 1.403751 0.000000 30 C 2.420599 2.794087 2.412442 1.385569 0.000000 31 C 3.719102 2.451614 1.429805 2.453563 3.719070 32 H 12.493378 13.752182 14.004902 13.033135 11.702247 33 H 9.470363 10.822494 11.410012 10.751200 9.390730 34 H 9.011123 10.299374 10.683840 9.856786 8.506213 35 H 11.306828 12.353165 12.275494 11.129874 9.964058 36 H 6.249820 7.332898 7.338757 6.257410 4.952162 37 H 2.878854 4.210004 5.261255 5.304594 4.320983 38 H 1.082038 2.126945 3.384052 3.875886 3.410125 39 H 2.145775 1.082169 2.158361 3.411889 3.876249 40 H 3.876409 3.411322 2.159384 1.082405 2.145145 41 H 3.399712 3.875665 3.394115 2.140883 1.081593 42 H 8.245664 9.403641 9.542206 8.550201 7.263133 43 H 7.604395 8.860359 9.249169 8.470996 7.150269 31 32 33 34 35 31 C 0.000000 32 H 15.367738 0.000000 33 H 12.825111 4.170723 0.000000 34 H 12.073840 5.357676 4.048165 0.000000 35 H 13.496442 6.287274 7.476744 4.254959 0.000000 36 H 8.660611 6.850494 5.472032 4.529734 5.873039 37 H 6.591166 10.695195 7.203562 7.026477 10.163404 38 H 4.576636 12.467416 9.176045 8.922504 11.578902 39 H 2.675461 14.614256 11.514423 11.108256 13.322860 40 H 2.676687 13.398690 11.397812 10.373875 11.253141 41 H 4.591708 10.992137 9.003590 7.962318 9.097541 42 H 10.867650 4.611946 3.830622 4.589782 6.188688 43 H 10.623852 5.145669 2.742240 4.560715 7.271259 36 37 38 39 40 36 H 0.000000 37 H 5.527790 0.000000 38 H 6.593067 2.208856 0.000000 39 H 8.325496 4.645758 2.445877 0.000000 40 H 6.591691 6.327980 4.958247 4.305934 0.000000 41 H 4.165740 4.814014 4.306109 4.957830 2.469595 42 H 2.682656 7.033189 8.397078 10.318114 8.908895 43 H 3.296212 5.966511 7.543013 9.660948 9.023740 41 42 43 41 H 0.000000 42 H 6.563096 0.000000 43 H 6.681779 1.775897 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): 0.3069475 0.0580010 0.0547532 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 2788.4693480789 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.38D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-35447.chk" B after Tr= 0.002265 -0.001657 0.000933 Rot= 1.000000 0.000030 -0.000012 -0.000101 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 3.22D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 976 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1316 956. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -1755.13452267 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 0.000017245 0.000011999 -0.000062482 2 9 0.000005362 0.000026311 -0.000004655 3 9 -0.000042241 -0.000045796 -0.000029651 4 8 0.000008794 0.000094566 -0.000016456 5 1 0.000004720 0.000001127 -0.000005821 6 7 0.000000209 0.000019988 -0.000003055 7 7 -0.000001988 0.000009703 0.000007910 8 7 0.000005183 0.000000514 -0.000024006 9 7 -0.000020559 0.000044622 0.000038768 10 7 0.000062748 -0.000018264 -0.000025372 11 6 -0.000014952 -0.000020143 0.000004161 12 6 0.000002873 0.000006395 0.000036007 13 6 0.000004274 0.000002962 -0.000010151 14 6 -0.000007143 -0.000088702 0.000052505 15 6 -0.000017647 0.000066559 -0.000007188 16 6 -0.000014406 -0.000045223 0.000003695 17 6 0.000015712 0.000047338 0.000047523 18 6 -0.000004880 -0.000061519 -0.000021003 19 6 -0.000048895 0.000033873 -0.000062036 20 6 0.000106281 -0.000032852 0.000125499 21 6 0.000005149 0.000034446 -0.000064673 22 6 -0.000018390 -0.000072226 0.000030634 23 6 0.000007061 -0.000013128 0.000034307 24 6 -0.000013221 0.000022113 -0.000014800 25 6 0.000018502 0.000002583 -0.000023972 26 6 -0.000019410 0.000022321 0.000008776 27 6 0.000012384 0.000012268 -0.000040849 28 6 0.000047569 -0.000001388 -0.000000988 29 6 0.000010181 -0.000033594 0.000010288 30 6 0.000001914 -0.000005492 0.000002650 31 6 -0.000112331 0.000023185 0.000036402 32 1 0.000003294 0.000005789 -0.000008328 33 1 -0.000003887 -0.000020923 -0.000009571 34 1 -0.000007992 -0.000017087 -0.000019780 35 1 -0.000005750 0.000029250 -0.000002273 36 1 0.000013800 0.000010295 0.000014637 37 1 -0.000001072 -0.000011398 0.000002978 38 1 0.000001966 -0.000025483 -0.000009081 39 1 0.000000512 -0.000011178 0.000013584 40 1 0.000002436 0.000010333 0.000009568 41 1 0.000004170 0.000000440 -0.000004863 42 1 -0.000013445 0.000004619 0.000003660 43 1 0.000005866 -0.000019199 -0.000012499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125499 RMS 0.000032317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093416 RMS 0.000018227 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= -2.98D-07 DEPred=-5.65D-07 R= 5.27D-01 Trust test= 5.27D-01 RLast= 1.08D-02 DXMaxT set to 4.05D-01 ITU= 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00228 0.00315 0.00771 0.01032 0.01081 Eigenvalues --- 0.01197 0.01446 0.01514 0.01606 0.01719 Eigenvalues --- 0.01758 0.01772 0.01960 0.02032 0.02048 Eigenvalues --- 0.02051 0.02108 0.02120 0.02120 0.02131 Eigenvalues --- 0.02155 0.02157 0.02186 0.02189 0.02192 Eigenvalues --- 0.02245 0.02281 0.02290 0.02341 0.02405 Eigenvalues --- 0.02440 0.02477 0.02499 0.03220 0.04057 Eigenvalues --- 0.04247 0.04915 0.05470 0.06916 0.07414 Eigenvalues --- 0.07758 0.08673 0.09437 0.12124 0.12965 Eigenvalues --- 0.15749 0.15880 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16015 0.16043 0.16157 Eigenvalues --- 0.16261 0.17590 0.19872 0.21402 0.22042 Eigenvalues --- 0.22157 0.22983 0.23210 0.23521 0.23620 Eigenvalues --- 0.23897 0.24008 0.24476 0.24913 0.24964 Eigenvalues --- 0.25010 0.25107 0.25329 0.25767 0.26046 Eigenvalues --- 0.26461 0.27041 0.27388 0.32070 0.32746 Eigenvalues --- 0.33935 0.34597 0.34864 0.35148 0.35236 Eigenvalues --- 0.35319 0.35526 0.35543 0.35607 0.35695 Eigenvalues --- 0.35867 0.36053 0.36094 0.36358 0.36692 Eigenvalues --- 0.38594 0.40996 0.41393 0.41676 0.42154 Eigenvalues --- 0.42391 0.43729 0.44422 0.44902 0.45372 Eigenvalues --- 0.45440 0.46045 0.46437 0.46806 0.47989 Eigenvalues --- 0.48108 0.48732 0.49470 0.50937 0.52072 Eigenvalues --- 0.52765 0.53402 0.54223 0.54431 0.55824 Eigenvalues --- 0.59522 0.63926 1.31081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.52492216D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86538 0.38281 -0.04536 -0.11750 -0.05874 RFO-DIIS coefs: -0.02614 0.00919 -0.00963 Iteration 1 RMS(Cart)= 0.00120861 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37650 -0.00002 0.00009 -0.00015 -0.00006 3.37644 R2 3.17080 0.00004 -0.00007 0.00009 0.00002 3.17083 R3 2.58980 -0.00001 -0.00003 0.00000 -0.00003 2.58977 R4 2.64716 -0.00007 0.00011 -0.00022 -0.00011 2.64706 R5 1.82478 -0.00001 -0.00001 0.00000 -0.00001 1.82477 R6 2.68114 -0.00009 0.00020 -0.00028 -0.00008 2.68106 R7 2.57685 -0.00001 0.00002 -0.00002 0.00001 2.57685 R8 2.49967 0.00000 -0.00005 0.00007 0.00002 2.49969 R9 2.57476 -0.00000 -0.00003 0.00004 0.00001 2.57477 R10 2.49542 0.00000 -0.00001 -0.00000 -0.00001 2.49541 R11 2.55089 -0.00000 0.00003 -0.00005 -0.00002 2.55087 R12 2.74058 -0.00001 -0.00003 0.00002 -0.00001 2.74058 R13 2.54917 0.00002 -0.00001 0.00000 -0.00001 2.54916 R14 2.51481 -0.00003 0.00004 -0.00004 -0.00001 2.51480 R15 2.18475 -0.00004 0.00002 -0.00003 -0.00001 2.18474 R16 2.03993 0.00001 -0.00003 0.00004 0.00002 2.03995 R17 2.03718 0.00001 -0.00002 0.00004 0.00002 2.03720 R18 2.95383 -0.00000 0.00003 -0.00001 0.00002 2.95384 R19 2.05159 0.00000 0.00001 -0.00001 0.00001 2.05160 R20 2.06018 0.00001 -0.00001 0.00002 0.00001 2.06019 R21 2.95507 -0.00002 -0.00007 -0.00001 -0.00008 2.95499 R22 2.81381 -0.00003 0.00008 -0.00017 -0.00009 2.81372 R23 2.64681 0.00003 -0.00004 0.00005 0.00001 2.64682 R24 2.64101 -0.00006 0.00006 -0.00008 -0.00002 2.64099 R25 2.61726 0.00001 0.00002 0.00000 0.00002 2.61728 R26 2.04344 0.00002 -0.00002 0.00006 0.00004 2.04349 R27 2.62854 -0.00004 0.00003 -0.00007 -0.00003 2.62850 R28 2.63779 -0.00001 0.00001 -0.00001 0.00000 2.63779 R29 2.05551 0.00002 -0.00002 0.00006 0.00003 2.05554 R30 2.58615 0.00008 -0.00011 0.00019 0.00007 2.58623 R31 2.59680 0.00001 -0.00002 0.00003 0.00001 2.59680 R32 2.04752 0.00001 -0.00001 0.00003 0.00003 2.04754 R33 2.68026 0.00003 -0.00002 0.00004 0.00003 2.68029 R34 2.04029 0.00001 -0.00001 0.00003 0.00002 2.04031 R35 2.78508 -0.00003 0.00005 -0.00011 -0.00006 2.78503 R36 2.65124 -0.00001 0.00002 -0.00003 -0.00001 2.65122 R37 2.65326 -0.00000 0.00001 -0.00002 -0.00001 2.65324 R38 2.62168 -0.00001 0.00002 -0.00002 -0.00000 2.62168 R39 2.04476 0.00002 -0.00004 0.00007 0.00003 2.04479 R40 2.64930 -0.00000 -0.00001 0.00000 -0.00001 2.64930 R41 2.04500 0.00002 -0.00002 0.00004 0.00002 2.04502 R42 2.65271 -0.00002 0.00002 -0.00004 -0.00002 2.65269 R43 2.70194 0.00002 -0.00003 0.00006 0.00003 2.70197 R44 2.61835 0.00001 -0.00001 0.00003 0.00001 2.61836 R45 2.04545 0.00001 -0.00002 0.00003 0.00001 2.04546 R46 2.04391 0.00001 -0.00001 0.00002 0.00001 2.04392 A1 1.55101 -0.00002 0.00006 -0.00013 -0.00007 1.55094 A2 1.92516 0.00000 -0.00001 0.00000 -0.00000 1.92515 A3 1.79587 0.00001 -0.00013 0.00018 0.00005 1.79592 A4 1.79291 -0.00001 -0.00009 0.00011 0.00001 1.79292 A5 1.90875 0.00001 0.00001 0.00002 0.00003 1.90878 A6 2.11788 -0.00000 -0.00001 0.00004 0.00003 2.11791 A7 2.25652 -0.00001 0.00000 -0.00006 -0.00006 2.25647 A8 1.96720 -0.00003 0.00013 -0.00022 -0.00009 1.96711 A9 2.00250 0.00000 0.00013 -0.00018 -0.00004 2.00246 A10 2.15458 -0.00000 -0.00008 0.00009 0.00001 2.15459 A11 2.12608 -0.00000 -0.00006 0.00009 0.00003 2.12612 A12 1.92475 -0.00002 0.00007 -0.00012 -0.00005 1.92470 A13 2.21336 -0.00001 -0.00000 -0.00001 -0.00001 2.21335 A14 2.14508 0.00003 -0.00007 0.00013 0.00006 2.14514 A15 1.96501 0.00000 -0.00001 -0.00001 -0.00001 1.96500 A16 1.87954 0.00001 -0.00001 0.00004 0.00003 1.87957 A17 1.89938 -0.00002 0.00006 -0.00013 -0.00007 1.89931 A18 1.92863 -0.00002 0.00005 -0.00012 -0.00007 1.92857 A19 1.88123 0.00001 -0.00003 0.00011 0.00008 1.88131 A20 1.90954 0.00001 -0.00007 0.00010 0.00003 1.90958 A21 1.82719 -0.00001 0.00005 -0.00004 0.00001 1.82721 A22 1.96188 -0.00000 0.00024 -0.00029 -0.00005 1.96184 A23 1.94531 0.00003 -0.00024 0.00036 0.00013 1.94544 A24 1.95267 0.00001 -0.00003 0.00003 -0.00001 1.95266 A25 1.90995 0.00001 -0.00017 0.00016 -0.00000 1.90995 A26 1.86774 -0.00003 0.00012 -0.00020 -0.00008 1.86766 A27 2.09664 0.00003 0.00018 -0.00014 0.00004 2.09669 A28 2.14555 -0.00006 -0.00006 -0.00003 -0.00010 2.14545 A29 2.04055 0.00003 -0.00012 0.00018 0.00006 2.04061 A30 2.06747 -0.00004 0.00011 -0.00016 -0.00004 2.06742 A31 2.14575 0.00004 0.00002 0.00008 0.00010 2.14585 A32 2.06910 0.00000 -0.00013 0.00007 -0.00006 2.06904 A33 2.05392 0.00001 -0.00003 0.00005 0.00002 2.05394 A34 2.08418 -0.00004 0.00011 -0.00015 -0.00004 2.08414 A35 2.14469 0.00004 -0.00009 0.00012 0.00003 2.14472 A36 2.08553 -0.00000 0.00002 -0.00002 -0.00000 2.08553 A37 2.06266 0.00002 -0.00007 0.00010 0.00003 2.06269 A38 2.13453 -0.00002 0.00006 -0.00009 -0.00003 2.13451 A39 2.03488 -0.00001 -0.00002 0.00003 0.00001 2.03489 A40 2.02762 -0.00001 -0.00009 0.00008 -0.00001 2.02761 A41 2.06346 0.00003 -0.00000 0.00007 0.00007 2.06352 A42 2.19156 -0.00002 0.00008 -0.00014 -0.00005 2.19151 A43 2.23785 -0.00000 0.00006 -0.00006 0.00000 2.23786 A44 2.03718 0.00001 -0.00009 0.00014 0.00005 2.03723 A45 2.00813 -0.00001 0.00002 -0.00007 -0.00005 2.00808 A46 1.95919 0.00004 -0.00014 0.00026 0.00012 1.95932 A47 2.19531 -0.00002 0.00008 -0.00013 -0.00005 2.19527 A48 2.12757 -0.00003 0.00007 -0.00014 -0.00007 2.12750 A49 1.95942 -0.00001 0.00002 0.00000 0.00002 1.95944 A50 2.09659 0.00000 0.00001 -0.00005 -0.00004 2.09655 A51 2.22715 0.00001 -0.00003 0.00006 0.00002 2.22718 A52 1.98789 0.00002 -0.00007 0.00009 0.00002 1.98791 A53 2.11370 -0.00002 0.00006 -0.00013 -0.00007 2.11364 A54 2.18154 0.00001 0.00002 0.00004 0.00005 2.18160 A55 2.11828 -0.00001 0.00003 -0.00006 -0.00003 2.11825 A56 2.08516 0.00001 -0.00002 0.00004 0.00002 2.08519 A57 2.07974 -0.00000 -0.00001 0.00001 0.00000 2.07975 A58 2.10536 -0.00000 0.00001 -0.00002 -0.00001 2.10535 A59 2.11117 -0.00000 0.00002 -0.00003 -0.00001 2.11117 A60 2.06663 0.00000 -0.00004 0.00005 0.00002 2.06664 A61 2.08978 0.00001 -0.00002 0.00004 0.00002 2.08979 A62 2.09718 -0.00000 0.00001 -0.00001 -0.00000 2.09718 A63 2.09623 -0.00001 0.00002 -0.00003 -0.00001 2.09622 A64 2.09609 -0.00001 0.00002 -0.00004 -0.00002 2.09608 A65 2.09327 0.00001 -0.00002 0.00004 0.00002 2.09329 A66 2.09382 -0.00000 -0.00000 -0.00000 -0.00001 2.09382 A67 2.08982 0.00001 -0.00001 0.00002 0.00001 2.08983 A68 2.09492 -0.00001 0.00002 -0.00004 -0.00002 2.09490 A69 2.09844 0.00000 -0.00001 0.00002 0.00001 2.09845 A70 2.10558 -0.00000 0.00001 -0.00001 -0.00001 2.10558 A71 2.08509 -0.00000 0.00000 -0.00000 0.00000 2.08509 A72 2.09251 0.00000 -0.00001 0.00002 0.00000 2.09252 A73 3.14250 -0.00001 0.00008 -0.00020 -0.00012 3.14238 A74 3.14017 0.00009 0.00059 0.00097 0.00156 3.14173 D1 -0.00820 -0.00000 -0.00033 0.00036 0.00002 -0.00817 D2 3.08347 -0.00000 -0.00013 0.00023 0.00010 3.08357 D3 0.00285 0.00000 0.00027 -0.00024 0.00002 0.00287 D4 3.13837 0.00000 0.00007 -0.00007 0.00000 3.13837 D5 -2.81520 0.00001 0.00124 -0.00029 0.00095 -2.81425 D6 -0.69191 0.00001 0.00137 -0.00045 0.00092 -0.69099 D7 1.40495 -0.00001 0.00153 -0.00065 0.00088 1.40583 D8 0.00199 0.00000 -0.00004 0.00005 0.00001 0.00199 D9 3.13604 -0.00000 0.00006 -0.00010 -0.00004 3.13600 D10 -0.00222 -0.00000 0.00003 -0.00007 -0.00004 -0.00227 D11 -3.14050 -0.00000 0.00009 -0.00012 -0.00004 -3.14054 D12 -0.00055 0.00000 -0.00002 -0.00003 -0.00005 -0.00060 D13 -3.13449 0.00000 0.00004 0.00003 0.00007 -3.13442 D14 -0.00091 -0.00000 0.00004 -0.00001 0.00003 -0.00088 D15 -3.13510 0.00000 -0.00006 0.00014 0.00007 -3.13503 D16 0.00184 -0.00000 -0.00001 0.00007 0.00006 0.00190 D17 3.14028 0.00000 -0.00006 0.00012 0.00006 3.14033 D18 3.13499 -0.00000 -0.00008 0.00000 -0.00007 3.13492 D19 -0.00976 0.00000 -0.00013 0.00006 -0.00008 -0.00984 D20 1.75888 -0.00001 -0.00054 -0.00011 -0.00065 1.75822 D21 -0.37152 0.00000 -0.00060 0.00001 -0.00059 -0.37211 D22 -2.43985 -0.00000 -0.00054 -0.00007 -0.00061 -2.44045 D23 -1.37338 -0.00001 -0.00047 -0.00004 -0.00051 -1.37389 D24 2.77940 0.00000 -0.00052 0.00008 -0.00044 2.77896 D25 0.71108 -0.00000 -0.00046 0.00000 -0.00046 0.71062 D26 0.01157 -0.00000 0.00031 -0.00037 -0.00007 0.01150 D27 -3.08231 -0.00000 0.00011 -0.00025 -0.00014 -3.08245 D28 -0.00955 0.00000 -0.00011 0.00019 0.00009 -0.00946 D29 -3.14150 0.00000 -0.00016 0.00010 -0.00006 -3.14156 D30 1.14401 -0.00001 0.00062 -0.00008 0.00054 1.14455 D31 -0.98532 -0.00001 0.00031 0.00028 0.00059 -0.98473 D32 -3.05225 0.00002 0.00029 0.00041 0.00070 -3.05155 D33 -3.03677 -0.00001 0.00064 -0.00011 0.00053 -3.03625 D34 1.11708 -0.00001 0.00034 0.00025 0.00058 1.11766 D35 -0.94985 0.00002 0.00031 0.00038 0.00068 -0.94916 D36 -0.95096 -0.00001 0.00057 0.00001 0.00058 -0.95039 D37 -3.08030 -0.00000 0.00026 0.00037 0.00063 -3.07967 D38 1.13596 0.00003 0.00024 0.00050 0.00073 1.13670 D39 -0.02523 0.00000 -0.00007 -0.00001 -0.00008 -0.02531 D40 -3.13400 0.00000 0.00007 -0.00025 -0.00018 -3.13418 D41 2.02490 -0.00001 0.00013 -0.00023 -0.00010 2.02479 D42 -1.08387 -0.00001 0.00027 -0.00048 -0.00020 -1.08408 D43 -2.16643 -0.00001 -0.00002 -0.00015 -0.00016 -2.16659 D44 1.00798 -0.00001 0.00013 -0.00039 -0.00026 1.00772 D45 0.11344 -0.00000 -0.00016 -0.00022 -0.00038 0.11306 D46 -3.03564 -0.00000 -0.00019 -0.00022 -0.00041 -3.03605 D47 -1.89921 -0.00001 0.00002 -0.00048 -0.00047 -1.89967 D48 1.23490 -0.00001 -0.00001 -0.00049 -0.00050 1.23440 D49 2.26493 -0.00001 0.00008 -0.00049 -0.00041 2.26452 D50 -0.88416 -0.00001 0.00005 -0.00049 -0.00044 -0.88460 D51 -3.12527 0.00000 -0.00005 -0.00000 -0.00005 -3.12532 D52 -0.02919 -0.00000 0.00004 -0.00018 -0.00013 -0.02933 D53 -0.01457 0.00000 -0.00018 0.00022 0.00004 -0.01453 D54 3.08151 -0.00000 -0.00009 0.00005 -0.00004 3.08146 D55 0.04996 -0.00000 0.00037 -0.00032 0.00005 0.05001 D56 -3.12791 -0.00000 0.00008 0.00002 0.00010 -3.12781 D57 -3.05979 -0.00001 0.00051 -0.00055 -0.00005 -3.05984 D58 0.04551 -0.00001 0.00022 -0.00021 0.00000 0.04552 D59 3.13690 -0.00001 0.00026 -0.00053 -0.00027 3.13663 D60 -0.03514 0.00000 0.00000 -0.00002 -0.00002 -0.03516 D61 0.03879 -0.00000 0.00016 -0.00036 -0.00020 0.03859 D62 -3.13325 0.00001 -0.00009 0.00014 0.00005 -3.13320 D63 -3.11516 0.00000 -0.00008 0.00030 0.00021 -3.11495 D64 0.05801 0.00001 -0.00019 0.00048 0.00029 0.05831 D65 0.05738 -0.00000 0.00018 -0.00022 -0.00004 0.05734 D66 -3.05263 -0.00000 0.00007 -0.00003 0.00004 -3.05259 D67 -0.02700 0.00000 -0.00016 0.00024 0.00008 -0.02692 D68 3.08166 0.00000 -0.00005 0.00005 -0.00000 3.08166 D69 3.08037 0.00000 -0.00034 0.00033 -0.00001 3.08036 D70 -0.02426 0.00000 -0.00004 -0.00002 -0.00006 -0.02432 D71 0.05475 0.00001 -0.00044 0.00043 -0.00001 0.05474 D72 -3.14128 0.00001 -0.00023 0.00031 0.00008 -3.14120 D73 -3.07945 0.00001 -0.00042 0.00044 0.00002 -3.07943 D74 0.00770 0.00001 -0.00020 0.00031 0.00011 0.00781 D75 0.00309 -0.00000 -0.00016 0.00009 -0.00007 0.00303 D76 3.13461 -0.00000 -0.00010 0.00018 0.00009 3.13470 D77 -3.13187 -0.00000 0.00006 -0.00010 -0.00004 -3.13191 D78 -0.00035 0.00000 0.00012 -0.00001 0.00011 -0.00024 D79 -3.03148 -0.00001 -0.00062 -0.00051 -0.00113 -3.03261 D80 0.10822 -0.00001 -0.00068 -0.00039 -0.00107 0.10715 D81 0.12087 -0.00001 -0.00069 -0.00061 -0.00130 0.11957 D82 -3.02262 -0.00001 -0.00075 -0.00049 -0.00124 -3.02385 D83 3.14079 0.00000 -0.00004 0.00011 0.00006 3.14085 D84 0.00681 0.00000 -0.00007 0.00006 -0.00002 0.00679 D85 0.00108 -0.00000 0.00001 -0.00001 0.00000 0.00108 D86 -3.13290 -0.00000 -0.00001 -0.00006 -0.00008 -3.13298 D87 3.14100 -0.00000 0.00004 -0.00008 -0.00004 3.14096 D88 0.00223 -0.00000 0.00004 -0.00010 -0.00007 0.00217 D89 -0.00244 0.00000 -0.00002 0.00004 0.00002 -0.00243 D90 -3.14121 -0.00000 -0.00002 0.00001 -0.00001 -3.14122 D91 0.00060 0.00000 0.00002 -0.00001 0.00001 0.00061 D92 -3.13913 -0.00000 -0.00001 -0.00002 -0.00003 -3.13917 D93 3.13477 0.00000 0.00004 0.00004 0.00008 3.13486 D94 -0.00496 0.00000 0.00001 0.00003 0.00004 -0.00492 D95 -0.00096 -0.00000 -0.00004 0.00000 -0.00004 -0.00100 D96 3.14088 -0.00001 -0.00004 -0.00006 -0.00010 3.14078 D97 3.13877 -0.00000 -0.00001 0.00001 0.00000 3.13877 D98 -0.00257 -0.00000 -0.00001 -0.00005 -0.00006 -0.00263 D99 -0.00038 0.00000 0.00003 0.00002 0.00006 -0.00032 D100 3.14094 0.00000 0.00005 -0.00001 0.00003 3.14097 D101 3.14096 0.00001 0.00004 0.00008 0.00012 3.14109 D102 -0.00090 0.00000 0.00005 0.00005 0.00010 -0.00080 D103 0.00210 -0.00000 -0.00001 -0.00004 -0.00005 0.00205 D104 3.14085 -0.00000 -0.00000 -0.00002 -0.00002 3.14083 D105 -3.13923 0.00000 -0.00002 -0.00001 -0.00002 -3.13925 D106 -0.00047 0.00000 -0.00001 0.00002 0.00000 -0.00047 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006302 0.001800 NO RMS Displacement 0.001209 0.001200 NO Predicted change in Energy=-2.258854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106885 5.352168 7.709573 2 9 0 -0.398053 7.463323 1.393035 3 9 0 2.906183 10.178640 4.790033 4 8 0 2.645290 5.927434 5.019184 5 1 0 1.712366 5.727846 4.870007 6 7 0 5.327245 6.026248 1.715834 7 7 0 4.966000 8.099532 2.541017 8 7 0 4.767228 7.160032 3.507592 9 7 0 1.846168 7.739514 8.744366 10 7 0 0.007508 9.110582 16.007495 11 6 0 5.297796 7.370861 1.490916 12 6 0 4.987276 5.932606 2.990745 13 6 0 4.370373 7.532764 4.851767 14 6 0 2.841169 7.330030 5.104224 15 6 0 1.970591 8.117137 4.070900 16 6 0 1.143016 7.425483 3.177300 17 6 0 0.401731 8.156366 2.263764 18 6 0 0.412523 9.546652 2.222389 19 6 0 1.250384 10.253380 3.086649 20 6 0 1.998523 9.509899 3.958725 21 6 0 2.489081 7.848459 6.454874 22 6 0 2.143796 7.133558 7.576496 23 6 0 1.706737 5.514989 9.330936 24 6 0 1.608245 6.873521 9.726411 25 6 0 1.264691 7.336211 11.082839 26 6 0 1.139677 6.436050 12.151669 27 6 0 0.816483 6.888538 13.422692 28 6 0 0.611927 8.258008 13.642153 29 6 0 0.735012 9.167248 12.579784 30 6 0 1.059693 8.705781 11.314299 31 6 0 0.277680 8.728935 14.950164 32 1 0 5.531732 7.819924 0.537542 33 1 0 4.892039 5.027875 3.569156 34 1 0 1.088257 6.346092 3.141624 35 1 0 -0.262238 10.045270 1.530097 36 1 0 2.510168 8.923959 6.584706 37 1 0 1.550874 4.638124 9.941287 38 1 0 1.299112 5.375516 12.007834 39 1 0 0.724192 6.187765 14.242148 40 1 0 0.576279 10.224288 12.750329 41 1 0 1.154472 9.404084 10.493786 42 1 0 4.645773 8.572285 5.000787 43 1 0 4.911118 6.909025 5.563872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115501 0.000000 3 F 5.697142 5.461733 0.000000 4 O 2.803392 4.976931 4.265364 0.000000 5 H 2.891352 4.422114 4.608814 0.965627 0.000000 6 N 6.837398 5.911719 5.705664 4.256145 4.806787 7 N 6.514332 5.522290 3.691017 4.030510 4.651368 8 N 5.291733 5.589585 3.770959 2.882157 3.638614 9 N 2.614993 7.691221 4.765472 4.218911 4.367536 10 N 9.348186 14.712593 11.635056 11.740243 11.764059 11 C 7.275214 5.697440 4.948496 4.644130 5.193560 12 C 5.558858 5.822160 5.059367 3.098304 3.781347 13 C 4.247991 5.891141 3.024620 2.362419 3.212952 14 C 3.352455 4.927804 2.866622 1.418758 1.973841 15 C 4.572043 3.634406 2.375348 2.479770 2.532581 16 C 5.076335 2.357950 3.645483 2.809539 2.464019 17 C 6.358295 1.370450 4.091932 4.194524 3.795784 18 C 7.111522 2.384349 3.634632 5.089798 4.825220 19 C 6.791679 3.656513 2.376715 4.939055 4.886129 20 C 5.600655 4.063842 1.400763 3.791693 3.900801 21 C 2.819896 5.840042 2.894031 2.403319 2.759001 22 C 1.786735 6.693649 4.197396 2.871598 3.080136 23 C 1.677929 8.440167 6.618769 4.431952 4.466007 24 C 2.575032 8.591755 6.080812 4.912080 4.990798 25 C 4.003079 9.832252 7.097415 6.376411 6.433236 26 C 4.673596 10.916414 8.445188 7.307387 7.338400 27 C 6.055187 12.104467 9.471769 8.653739 8.677455 28 C 6.773057 12.316350 9.344114 9.160881 9.195827 29 C 6.336862 11.372360 8.149670 8.444420 8.498551 30 C 5.033625 10.104465 6.938652 7.061289 7.129024 31 C 8.196018 13.632833 10.594288 10.586706 10.614821 32 H 8.322105 6.001782 5.526367 5.656694 6.142850 33 H 5.000530 6.217072 5.653720 2.821289 3.506065 34 H 4.784522 2.552427 4.550883 2.474845 1.938827 35 H 8.113191 2.589147 4.547952 6.130580 5.804671 36 H 3.766385 6.127369 2.225287 3.383530 3.713734 37 H 2.408226 9.211551 7.685675 5.204533 5.189552 38 H 4.373567 10.950492 8.817558 7.138490 7.158456 39 H 6.729382 12.960948 10.489549 9.424513 9.435308 40 H 7.175620 11.728614 8.294387 9.083742 9.143750 41 H 5.007689 9.434010 6.016745 6.654389 6.741873 42 H 4.914533 6.299671 2.377177 3.316249 4.088131 43 H 3.858958 6.774248 3.912668 2.528672 3.479748 6 7 8 9 10 6 N 0.000000 7 N 2.260515 0.000000 8 N 2.193054 1.362512 0.000000 9 N 8.028290 6.953021 6.024300 0.000000 10 N 15.558416 14.385928 13.516921 7.616663 0.000000 11 C 1.363613 1.320516 2.095933 8.041280 15.548147 12 C 1.322780 2.213205 1.349862 6.799679 14.294524 13 C 3.608223 2.452665 1.450251 4.643994 12.081986 14 C 4.400183 3.417173 2.507555 3.795832 11.405320 15 C 4.602747 3.363529 3.009077 4.690348 12.137666 16 C 4.647743 3.933752 3.648900 5.620077 12.990106 17 C 5.394286 4.573035 4.647295 6.652696 13.782456 18 C 6.066658 4.788511 5.129440 6.917895 13.797947 19 C 6.030637 4.329270 4.702572 6.219666 13.030695 20 C 5.314769 3.578401 3.659388 5.104884 12.218694 21 C 5.816712 4.638582 3.788186 2.380542 9.950062 22 C 6.760757 5.852691 4.841391 1.348958 8.919311 23 C 8.447440 7.962766 6.781157 2.304780 7.771237 24 C 8.872326 8.025429 6.981043 1.330775 6.857028 25 C 10.293742 9.340507 8.347644 2.443199 5.383414 26 C 11.252125 10.477239 9.402304 3.715892 4.827249 27 C 12.575414 11.708793 10.676670 4.865299 3.503303 28 C 13.017375 11.925531 11.008242 5.077450 2.585933 29 C 12.205732 10.946147 10.128788 4.240699 3.504522 30 C 10.840777 9.622747 8.779512 2.856006 4.826701 31 C 14.420476 13.280190 12.391527 6.476962 1.156113 32 H 2.155797 2.100511 3.137057 8.996767 16.477328 33 H 2.149641 3.240003 2.136694 6.588863 13.972810 34 H 4.483771 4.297926 3.785665 5.822952 13.203828 35 H 6.886898 5.669420 6.126223 7.861779 14.510047 36 H 6.327603 4.802313 4.204091 2.551066 9.751262 37 H 9.156743 8.854853 7.622163 3.337430 7.693098 38 H 11.071340 10.511278 9.352349 4.066691 5.622833 39 H 13.346262 12.592230 11.511825 5.821714 3.488976 40 H 12.726166 11.314340 10.601033 4.882055 3.488979 41 H 10.289521 8.914939 8.178916 2.511913 5.639385 42 H 4.211605 2.525175 2.058844 4.748230 11.956208 43 H 3.969869 3.249304 2.076535 4.494349 11.745702 11 12 13 14 15 11 C 0.000000 12 C 2.101069 0.000000 13 C 3.490222 2.530707 0.000000 14 C 4.369517 3.320446 1.563106 0.000000 15 C 4.275926 3.878054 2.590405 1.563714 0.000000 16 C 4.484314 4.128174 3.637469 2.570189 1.400638 17 C 5.018542 5.147896 4.778782 3.834306 2.393450 18 C 5.397686 5.880482 5.160809 4.372265 2.808573 19 C 5.218891 5.713375 4.500192 3.891938 2.459875 20 C 4.642280 4.760951 3.214384 2.602700 1.397551 21 C 5.723449 4.680989 2.491762 1.488956 2.454456 22 C 6.858448 5.527818 3.541349 2.576249 3.645083 23 C 8.820764 7.150829 5.588320 4.737763 5.874416 24 C 9.037893 7.594232 5.641462 4.805529 5.801954 25 C 10.405389 9.017191 6.964923 6.182973 7.090517 26 C 11.481092 9.948869 8.057837 7.304844 8.295498 27 C 12.754688 11.275408 9.300855 8.572699 9.502496 28 C 13.053619 11.747496 9.587636 8.872818 9.668231 29 C 12.124727 10.976991 8.695380 7.980932 8.662015 30 C 10.781577 9.612386 7.355331 6.605406 7.324143 31 C 14.429044 13.153990 10.961687 10.269905 11.027177 32 H 1.079493 3.142708 4.477026 5.322942 5.025404 33 H 3.158054 1.078039 2.862114 3.444186 4.281372 34 H 4.636293 3.923785 3.886524 2.809383 2.186016 35 H 6.169925 6.826778 6.229548 5.456926 3.893443 36 H 6.010797 5.291579 2.898079 2.200454 2.694684 37 H 9.639297 7.860952 6.498594 5.684048 6.836749 38 H 11.427005 9.758114 8.080573 7.338794 8.423912 39 H 13.598216 12.034660 10.162819 9.449233 10.427381 40 H 12.538308 11.537977 9.166610 8.483477 9.039728 41 H 10.116956 9.112473 6.758419 6.016147 6.601192 42 H 3.766663 3.335385 1.085659 2.193284 2.868527 43 H 4.117255 2.753212 1.090206 2.161761 3.512150 16 17 18 19 20 16 C 0.000000 17 C 1.385006 0.000000 18 C 2.438203 1.390943 0.000000 19 C 2.831387 2.407243 1.395859 0.000000 20 C 2.384808 2.693453 2.351937 1.368573 0.000000 21 C 3.568374 4.692253 5.010976 4.320065 3.038386 22 C 4.521029 5.683841 6.122646 5.539874 4.330862 23 C 6.467998 7.656685 8.274099 7.851861 6.701126 24 C 6.588774 7.667624 8.055167 7.459085 6.353661 25 C 7.906979 8.899069 9.171685 8.511706 7.484413 26 C 9.028747 10.063533 10.430493 9.836607 8.792639 27 C 10.264647 11.238375 11.518486 10.878612 9.891179 28 C 10.511341 11.380784 11.493971 10.761403 9.861981 29 C 9.571151 10.370787 10.369358 9.568956 8.719893 30 C 8.237528 9.091037 9.153618 8.374106 7.458719 31 C 11.876368 12.699920 12.754729 12.000545 11.152711 32 H 5.136608 5.423095 5.659205 5.545232 5.200392 33 H 4.467353 5.626222 6.503783 6.387517 5.349088 34 H 1.081367 2.125805 3.397821 3.911036 3.392036 35 H 3.398720 2.132388 1.087746 2.180410 3.360937 36 H 3.965469 4.868803 4.880335 3.948521 2.738774 37 H 7.327157 8.523081 9.217965 8.866085 7.728236 38 H 9.066701 10.172773 10.674238 10.167767 9.075817 39 H 11.141733 12.143354 12.484144 11.884917 10.881603 40 H 9.989864 10.689940 10.550997 9.687207 8.934508 41 H 7.579311 8.358030 8.305830 7.456285 6.590193 42 H 4.112124 5.067167 5.156481 4.244841 2.995488 43 H 4.490106 5.725482 6.193540 5.542772 4.221878 21 22 23 24 25 21 C 0.000000 22 C 1.374169 0.000000 23 C 3.785349 2.426694 0.000000 24 C 3.525525 2.230822 1.418348 0.000000 25 C 4.814518 3.620544 2.565428 1.473774 0.000000 26 C 6.022396 4.735713 3.021001 2.508548 1.402967 27 C 7.229765 5.999983 4.407001 3.780159 2.424090 28 C 7.439651 6.356352 5.225835 4.271123 2.797481 29 C 6.506188 5.581529 4.983800 3.763703 2.423654 30 C 5.137331 4.197421 3.812289 2.485855 1.404037 31 C 8.822442 7.771654 6.629282 5.700927 4.227301 32 H 6.653824 7.841944 9.862408 10.036172 11.386172 33 H 4.696517 5.295801 6.601631 7.218137 8.656876 34 H 3.898338 4.626268 6.275414 6.626310 8.004646 35 H 6.053855 7.129236 9.233276 8.985446 10.046163 36 H 1.083513 2.079282 4.450658 3.858506 4.930047 37 H 4.831310 3.488694 1.079683 2.246434 2.943590 38 H 6.194097 4.841587 2.711346 2.746721 2.168208 39 H 8.155634 6.880459 5.053516 4.652278 3.404747 40 H 6.995436 6.227221 5.928548 4.629976 3.405205 41 H 4.529233 3.826831 4.096617 2.683006 2.152958 42 H 2.699929 3.868346 6.060955 5.868892 7.067599 43 H 2.746395 3.429160 5.138303 5.313846 6.628568 26 27 28 29 30 26 C 0.000000 27 C 1.387335 0.000000 28 C 2.412383 1.401947 0.000000 29 C 2.794007 2.430977 1.403743 0.000000 30 C 2.420591 2.794072 2.412446 1.385576 0.000000 31 C 3.719131 2.451641 1.429821 2.453563 3.719085 32 H 12.493727 13.752387 14.004543 13.032245 11.701384 33 H 9.472207 10.824250 11.411327 10.752056 9.391545 34 H 9.010640 10.298954 10.683792 9.857107 8.506560 35 H 11.305291 12.351615 12.274378 11.129286 9.963551 36 H 6.249721 7.332773 7.338554 6.257103 4.951822 37 H 2.878786 4.209973 5.261330 5.304740 4.321141 38 H 1.082054 2.126967 3.384078 3.875895 3.410128 39 H 2.145781 1.082178 2.158357 3.411874 3.876243 40 H 3.876410 3.411304 2.159369 1.082412 2.145165 41 H 3.399708 3.875654 3.394121 2.140894 1.081597 42 H 8.245685 9.403560 9.541692 8.549225 7.262110 43 H 7.605691 8.861574 9.249941 8.471272 7.150470 31 32 33 34 35 31 C 0.000000 32 H 15.367337 0.000000 33 H 12.826438 4.170783 0.000000 34 H 12.073798 5.357042 4.048362 0.000000 35 H 13.495275 6.285493 7.476536 4.254970 0.000000 36 H 8.660424 6.849594 5.472323 4.530125 5.873043 37 H 6.591253 10.695864 7.205507 7.026136 10.162318 38 H 4.576685 12.468272 9.178304 8.921668 11.577020 39 H 2.675482 14.614808 11.516468 11.107620 13.321022 40 H 2.676662 13.397375 11.398352 10.374475 11.252945 41 H 4.591721 10.990758 9.003950 7.963038 9.097576 42 H 10.867148 4.612106 3.830542 4.590026 6.189018 43 H 10.624655 5.145765 2.741894 4.560532 7.271244 36 37 38 39 40 36 H 0.000000 37 H 5.527682 0.000000 38 H 6.593059 2.208563 0.000000 39 H 8.325436 4.645664 2.445902 0.000000 40 H 6.591335 6.328174 4.958263 4.305917 0.000000 41 H 4.165254 4.814225 4.306114 4.957829 2.469622 42 H 2.682030 7.033105 8.397511 10.318308 8.907598 43 H 3.296456 5.967411 7.544725 9.662454 9.023689 41 42 43 41 H 0.000000 42 H 6.561563 0.000000 43 H 6.681448 1.775924 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): 0.3070031 0.0580008 0.0547578 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 2788.5301309338 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.38D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-35447.chk" B after Tr= 0.001214 -0.000803 0.000547 Rot= 1.000000 0.000015 -0.000006 -0.000048 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 3.66D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3186 1131. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2871 1382. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -1755.13452287 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.000012016 0.000024996 -0.000043014 2 9 -0.000008974 0.000014867 -0.000001844 3 9 -0.000028330 -0.000023065 -0.000031304 4 8 0.000006176 0.000072423 -0.000004932 5 1 0.000002352 -0.000003389 0.000001717 6 7 0.000000156 0.000003761 -0.000010969 7 7 0.000003838 0.000014843 0.000020510 8 7 -0.000002936 0.000008321 -0.000017041 9 7 -0.000021253 0.000013751 0.000027151 10 7 0.000003785 -0.000015367 -0.000026393 11 6 -0.000014309 -0.000038026 0.000017358 12 6 0.000010687 0.000015603 0.000007107 13 6 0.000005147 0.000017192 -0.000018323 14 6 0.000016552 -0.000085235 0.000030495 15 6 -0.000027360 0.000074288 -0.000003119 16 6 -0.000021497 -0.000042220 -0.000006265 17 6 0.000035172 0.000033879 0.000034943 18 6 -0.000007036 -0.000040591 -0.000010673 19 6 -0.000030469 0.000036160 -0.000042913 20 6 0.000063489 -0.000034539 0.000085400 21 6 0.000001573 0.000027503 -0.000030619 22 6 -0.000009990 -0.000048443 -0.000007521 23 6 -0.000002974 -0.000018817 0.000039579 24 6 -0.000002983 0.000015312 -0.000012955 25 6 0.000009092 -0.000006013 -0.000013116 26 6 -0.000013717 0.000015009 0.000017661 27 6 0.000005828 0.000000097 -0.000029752 28 6 -0.000002388 -0.000000308 -0.000005686 29 6 0.000003596 -0.000025973 0.000002426 30 6 0.000006138 0.000004100 0.000008125 31 6 0.000002555 0.000016187 0.000040715 32 1 -0.000000435 0.000003200 -0.000002372 33 1 -0.000002041 -0.000013028 -0.000010605 34 1 -0.000003930 -0.000002722 -0.000018129 35 1 0.000002633 0.000020961 0.000002561 36 1 0.000011915 -0.000003006 0.000006998 37 1 0.000001110 -0.000003449 0.000002515 38 1 0.000001384 -0.000013760 -0.000003956 39 1 -0.000000823 -0.000007941 0.000008458 40 1 0.000002298 0.000005324 0.000005931 41 1 0.000004173 -0.000001620 -0.000001463 42 1 -0.000005334 0.000002546 0.000000820 43 1 -0.000004888 -0.000012811 -0.000007509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085400 RMS 0.000023195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067524 RMS 0.000011509 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= -1.98D-07 DEPred=-2.26D-07 R= 8.77D-01 Trust test= 8.77D-01 RLast= 4.24D-03 DXMaxT set to 4.05D-01 ITU= 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00355 0.00768 0.01025 0.01078 Eigenvalues --- 0.01177 0.01461 0.01514 0.01621 0.01717 Eigenvalues --- 0.01757 0.01774 0.01973 0.02037 0.02050 Eigenvalues --- 0.02054 0.02113 0.02120 0.02130 0.02155 Eigenvalues --- 0.02157 0.02182 0.02188 0.02192 0.02209 Eigenvalues --- 0.02245 0.02286 0.02313 0.02343 0.02399 Eigenvalues --- 0.02450 0.02491 0.02502 0.03383 0.04159 Eigenvalues --- 0.04886 0.05457 0.06218 0.06903 0.07336 Eigenvalues --- 0.07835 0.08658 0.09447 0.11974 0.12919 Eigenvalues --- 0.15732 0.15870 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16018 0.16051 0.16128 Eigenvalues --- 0.16202 0.17761 0.19823 0.21230 0.22043 Eigenvalues --- 0.22181 0.22990 0.23153 0.23615 0.23686 Eigenvalues --- 0.23853 0.24040 0.24405 0.24941 0.24992 Eigenvalues --- 0.25013 0.25101 0.25290 0.25762 0.26065 Eigenvalues --- 0.26318 0.26916 0.27429 0.32266 0.32805 Eigenvalues --- 0.33904 0.34591 0.34866 0.35162 0.35287 Eigenvalues --- 0.35388 0.35532 0.35544 0.35587 0.35697 Eigenvalues --- 0.35884 0.36039 0.36092 0.36493 0.36594 Eigenvalues --- 0.38523 0.40998 0.41396 0.41563 0.41995 Eigenvalues --- 0.42209 0.43762 0.44400 0.44895 0.45250 Eigenvalues --- 0.45394 0.46086 0.46446 0.46680 0.47653 Eigenvalues --- 0.48087 0.48571 0.48854 0.51192 0.51528 Eigenvalues --- 0.52856 0.53378 0.54203 0.54494 0.55128 Eigenvalues --- 0.60257 0.65234 1.30887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.75772482D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45478 -0.19844 -0.00414 -0.34335 0.05020 RFO-DIIS coefs: 0.02206 0.02523 0.00094 -0.00727 Iteration 1 RMS(Cart)= 0.00172278 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37644 -0.00002 -0.00004 -0.00006 -0.00010 3.37634 R2 3.17083 0.00004 -0.00001 0.00004 0.00003 3.17086 R3 2.58977 0.00000 -0.00008 0.00005 -0.00002 2.58975 R4 2.64706 -0.00005 -0.00014 0.00002 -0.00012 2.64694 R5 1.82477 -0.00000 -0.00002 -0.00000 -0.00002 1.82475 R6 2.68106 -0.00007 0.00008 -0.00018 -0.00009 2.68097 R7 2.57685 -0.00002 0.00003 -0.00004 -0.00000 2.57685 R8 2.49969 -0.00001 0.00009 -0.00007 0.00002 2.49971 R9 2.57477 -0.00002 0.00009 -0.00009 -0.00001 2.57477 R10 2.49541 0.00001 -0.00002 0.00002 0.00000 2.49541 R11 2.55087 0.00001 -0.00006 0.00004 -0.00002 2.55085 R12 2.74058 -0.00001 0.00003 -0.00003 -0.00001 2.74057 R13 2.54916 0.00003 -0.00007 0.00008 0.00001 2.54917 R14 2.51480 -0.00001 0.00007 -0.00006 0.00000 2.51480 R15 2.18474 -0.00003 0.00001 -0.00002 -0.00001 2.18472 R16 2.03995 0.00000 0.00003 -0.00002 0.00001 2.03996 R17 2.03720 0.00001 0.00002 0.00000 0.00002 2.03722 R18 2.95384 0.00000 0.00004 0.00000 0.00005 2.95389 R19 2.05160 0.00000 0.00002 -0.00001 0.00001 2.05161 R20 2.06019 0.00000 0.00001 -0.00001 0.00000 2.06019 R21 2.95499 0.00002 -0.00014 0.00009 -0.00004 2.95495 R22 2.81372 -0.00001 -0.00016 0.00007 -0.00009 2.81363 R23 2.64682 0.00003 -0.00004 0.00007 0.00003 2.64685 R24 2.64099 -0.00003 0.00001 -0.00004 -0.00003 2.64096 R25 2.61728 -0.00001 0.00005 -0.00004 0.00002 2.61730 R26 2.04349 0.00001 0.00003 0.00000 0.00004 2.04353 R27 2.62850 -0.00002 0.00001 -0.00006 -0.00005 2.62845 R28 2.63779 -0.00001 -0.00001 0.00002 0.00001 2.63780 R29 2.05554 0.00001 0.00003 0.00000 0.00003 2.05557 R30 2.58623 0.00005 0.00001 0.00008 0.00010 2.58633 R31 2.59680 0.00002 -0.00000 0.00001 0.00001 2.59681 R32 2.04754 -0.00000 0.00004 -0.00002 0.00002 2.04756 R33 2.68029 0.00001 -0.00004 0.00008 0.00004 2.68033 R34 2.04031 0.00000 0.00001 0.00000 0.00002 2.04032 R35 2.78503 -0.00000 -0.00005 0.00001 -0.00004 2.78499 R36 2.65122 0.00000 -0.00001 0.00001 0.00000 2.65122 R37 2.65324 0.00000 -0.00003 0.00002 -0.00001 2.65324 R38 2.62168 -0.00001 0.00003 -0.00004 -0.00001 2.62168 R39 2.04479 0.00001 0.00000 0.00002 0.00002 2.04481 R40 2.64930 0.00000 -0.00001 0.00000 -0.00001 2.64929 R41 2.04502 0.00001 -0.00000 0.00002 0.00002 2.04504 R42 2.65269 -0.00001 -0.00000 -0.00002 -0.00002 2.65267 R43 2.70197 0.00001 0.00001 0.00002 0.00003 2.70200 R44 2.61836 0.00000 0.00002 -0.00001 0.00001 2.61837 R45 2.04546 0.00001 -0.00001 0.00002 0.00001 2.04547 R46 2.04392 0.00000 0.00001 -0.00000 0.00000 2.04393 A1 1.55094 0.00000 -0.00008 0.00005 -0.00003 1.55092 A2 1.92515 0.00001 -0.00002 0.00006 0.00005 1.92520 A3 1.79592 -0.00001 0.00021 -0.00020 0.00000 1.79593 A4 1.79292 -0.00002 0.00024 -0.00025 -0.00000 1.79291 A5 1.90878 0.00001 -0.00010 0.00011 0.00002 1.90880 A6 2.11791 0.00000 0.00016 -0.00010 0.00006 2.11797 A7 2.25647 -0.00001 -0.00007 -0.00002 -0.00008 2.25638 A8 1.96711 -0.00000 -0.00008 0.00003 -0.00005 1.96705 A9 2.00246 0.00002 -0.00029 0.00029 -0.00000 2.00245 A10 2.15459 -0.00001 0.00011 -0.00012 -0.00001 2.15457 A11 2.12612 -0.00001 0.00018 -0.00017 0.00002 2.12613 A12 1.92470 0.00000 -0.00007 0.00005 -0.00002 1.92468 A13 2.21335 -0.00002 0.00009 -0.00014 -0.00005 2.21330 A14 2.14514 0.00001 -0.00003 0.00009 0.00006 2.14520 A15 1.96500 0.00001 0.00003 -0.00001 0.00002 1.96502 A16 1.87957 0.00000 0.00000 0.00010 0.00010 1.87968 A17 1.89931 -0.00001 0.00001 -0.00015 -0.00014 1.89917 A18 1.92857 -0.00001 0.00001 -0.00002 -0.00001 1.92856 A19 1.88131 -0.00000 0.00001 -0.00002 -0.00001 1.88129 A20 1.90958 0.00001 -0.00006 0.00010 0.00004 1.90962 A21 1.82721 -0.00001 0.00009 -0.00006 0.00004 1.82724 A22 1.96184 0.00001 0.00005 0.00003 0.00008 1.96192 A23 1.94544 0.00001 -0.00008 0.00011 0.00002 1.94546 A24 1.95266 0.00001 -0.00005 0.00005 0.00001 1.95267 A25 1.90995 0.00001 -0.00005 0.00003 -0.00002 1.90993 A26 1.86766 -0.00002 0.00003 -0.00016 -0.00013 1.86753 A27 2.09669 0.00001 0.00012 0.00000 0.00012 2.09681 A28 2.14545 -0.00003 -0.00013 -0.00003 -0.00016 2.14529 A29 2.04061 0.00001 0.00002 0.00002 0.00004 2.04065 A30 2.06742 -0.00003 0.00009 -0.00017 -0.00007 2.06735 A31 2.14585 0.00003 0.00005 0.00014 0.00019 2.14604 A32 2.06904 -0.00000 -0.00014 0.00002 -0.00012 2.06892 A33 2.05394 0.00000 0.00003 -0.00003 0.00000 2.05394 A34 2.08414 -0.00003 0.00007 -0.00012 -0.00005 2.08409 A35 2.14472 0.00003 -0.00010 0.00015 0.00005 2.14477 A36 2.08553 0.00000 -0.00004 0.00007 0.00003 2.08556 A37 2.06269 0.00001 -0.00004 0.00007 0.00003 2.06272 A38 2.13451 -0.00002 0.00008 -0.00014 -0.00006 2.13445 A39 2.03489 -0.00001 0.00015 -0.00021 -0.00006 2.03483 A40 2.02761 0.00000 -0.00001 -0.00003 -0.00005 2.02756 A41 2.06352 0.00000 0.00018 -0.00014 0.00004 2.06356 A42 2.19151 -0.00000 -0.00015 0.00016 0.00001 2.19151 A43 2.23786 -0.00001 -0.00006 0.00002 -0.00003 2.23782 A44 2.03723 0.00001 0.00007 -0.00002 0.00006 2.03728 A45 2.00808 0.00000 -0.00002 -0.00001 -0.00002 2.00806 A46 1.95932 0.00001 0.00011 -0.00003 0.00008 1.95940 A47 2.19527 -0.00001 -0.00008 0.00004 -0.00004 2.19523 A48 2.12750 0.00000 -0.00002 -0.00002 -0.00004 2.12747 A49 1.95944 -0.00001 0.00006 -0.00006 0.00000 1.95944 A50 2.09655 0.00001 -0.00009 0.00007 -0.00003 2.09652 A51 2.22718 0.00000 0.00003 -0.00001 0.00002 2.22720 A52 1.98791 0.00001 -0.00002 0.00002 -0.00001 1.98790 A53 2.11364 -0.00001 -0.00008 0.00003 -0.00005 2.11359 A54 2.18160 -0.00000 0.00011 -0.00005 0.00006 2.18165 A55 2.11825 0.00000 -0.00002 0.00001 -0.00001 2.11824 A56 2.08519 0.00000 0.00001 0.00001 0.00002 2.08521 A57 2.07975 -0.00001 0.00001 -0.00002 -0.00001 2.07974 A58 2.10535 0.00000 -0.00001 0.00001 0.00000 2.10535 A59 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A60 2.06664 -0.00000 0.00001 -0.00001 0.00000 2.06665 A61 2.08979 0.00001 0.00000 0.00001 0.00001 2.08980 A62 2.09718 -0.00000 0.00000 -0.00000 0.00000 2.09718 A63 2.09622 -0.00001 -0.00001 -0.00001 -0.00002 2.09620 A64 2.09608 -0.00001 -0.00000 -0.00001 -0.00002 2.09606 A65 2.09329 0.00001 0.00001 0.00001 0.00003 2.09332 A66 2.09382 0.00000 -0.00001 -0.00000 -0.00001 2.09381 A67 2.08983 0.00001 -0.00000 0.00002 0.00001 2.08984 A68 2.09490 -0.00001 -0.00001 -0.00001 -0.00002 2.09488 A69 2.09845 -0.00000 0.00001 -0.00000 0.00001 2.09846 A70 2.10558 -0.00000 0.00000 -0.00000 -0.00000 2.10558 A71 2.08509 -0.00000 0.00001 -0.00000 0.00000 2.08509 A72 2.09252 0.00000 -0.00001 0.00001 -0.00000 2.09252 A73 3.14238 -0.00000 -0.00021 0.00015 -0.00006 3.14233 A74 3.14173 -0.00001 0.00060 -0.00061 -0.00001 3.14172 D1 -0.00817 -0.00000 -0.00009 0.00004 -0.00006 -0.00823 D2 3.08357 -0.00000 0.00024 -0.00016 0.00007 3.08364 D3 0.00287 0.00000 0.00013 -0.00004 0.00009 0.00296 D4 3.13837 0.00000 -0.00002 0.00010 0.00008 3.13845 D5 -2.81425 0.00000 0.00168 -0.00035 0.00133 -2.81292 D6 -0.69099 0.00001 0.00172 -0.00031 0.00141 -0.68958 D7 1.40583 -0.00001 0.00173 -0.00042 0.00131 1.40715 D8 0.00199 0.00000 -0.00001 0.00009 0.00007 0.00207 D9 3.13600 -0.00000 -0.00006 -0.00002 -0.00008 3.13592 D10 -0.00227 0.00000 0.00000 0.00003 0.00003 -0.00223 D11 -3.14054 -0.00000 0.00003 -0.00009 -0.00006 -3.14060 D12 -0.00060 0.00001 -0.00001 0.00017 0.00016 -0.00044 D13 -3.13442 0.00000 0.00017 0.00004 0.00022 -3.13420 D14 -0.00088 -0.00001 0.00001 -0.00016 -0.00015 -0.00103 D15 -3.13503 -0.00000 0.00006 -0.00006 0.00000 -3.13502 D16 0.00190 -0.00000 0.00001 -0.00013 -0.00013 0.00178 D17 3.14033 -0.00000 -0.00002 -0.00002 -0.00003 3.14030 D18 3.13492 -0.00000 -0.00019 0.00001 -0.00019 3.13473 D19 -0.00984 0.00000 -0.00022 0.00012 -0.00010 -0.00993 D20 1.75822 0.00000 -0.00095 0.00014 -0.00081 1.75742 D21 -0.37211 0.00000 -0.00098 0.00010 -0.00088 -0.37299 D22 -2.44045 -0.00000 -0.00092 0.00001 -0.00091 -2.44136 D23 -1.37389 -0.00000 -0.00072 -0.00001 -0.00074 -1.37463 D24 2.77896 -0.00000 -0.00076 -0.00005 -0.00081 2.77815 D25 0.71062 -0.00001 -0.00069 -0.00015 -0.00084 0.70978 D26 0.01150 0.00000 0.00002 -0.00002 0.00001 0.01151 D27 -3.08245 0.00000 -0.00029 0.00017 -0.00012 -3.08257 D28 -0.00946 0.00000 0.00008 -0.00002 0.00006 -0.00940 D29 -3.14156 0.00000 -0.00017 0.00005 -0.00012 3.14150 D30 1.14455 -0.00001 -0.00025 -0.00018 -0.00043 1.14412 D31 -0.98473 -0.00001 -0.00035 -0.00021 -0.00056 -0.98529 D32 -3.05155 -0.00000 -0.00032 -0.00007 -0.00039 -3.05195 D33 -3.03625 -0.00000 -0.00022 -0.00007 -0.00029 -3.03654 D34 1.11766 -0.00001 -0.00032 -0.00010 -0.00042 1.11724 D35 -0.94916 0.00001 -0.00029 0.00004 -0.00025 -0.94942 D36 -0.95039 0.00000 -0.00028 0.00002 -0.00026 -0.95065 D37 -3.07967 -0.00000 -0.00038 -0.00001 -0.00039 -3.08005 D38 1.13670 0.00001 -0.00035 0.00013 -0.00022 1.13648 D39 -0.02531 -0.00000 0.00012 -0.00007 0.00005 -0.02526 D40 -3.13418 0.00000 -0.00009 0.00015 0.00006 -3.13412 D41 2.02479 -0.00000 0.00025 -0.00009 0.00016 2.02496 D42 -1.08408 -0.00000 0.00004 0.00013 0.00017 -1.08391 D43 -2.16659 0.00000 0.00018 -0.00011 0.00006 -2.16653 D44 1.00772 0.00000 -0.00003 0.00010 0.00007 1.00779 D45 0.11306 -0.00001 -0.00063 -0.00018 -0.00081 0.11225 D46 -3.03605 -0.00000 -0.00062 -0.00013 -0.00075 -3.03681 D47 -1.89967 -0.00001 -0.00066 -0.00020 -0.00086 -1.90053 D48 1.23440 -0.00000 -0.00065 -0.00015 -0.00080 1.23360 D49 2.26452 -0.00001 -0.00059 -0.00019 -0.00078 2.26374 D50 -0.88460 -0.00001 -0.00059 -0.00014 -0.00072 -0.88532 D51 -3.12532 0.00000 -0.00031 0.00026 -0.00005 -3.12537 D52 -0.02933 -0.00000 -0.00025 0.00009 -0.00016 -0.02948 D53 -0.01453 -0.00000 -0.00011 0.00005 -0.00006 -0.01459 D54 3.08146 -0.00000 -0.00005 -0.00011 -0.00017 3.08130 D55 0.05001 0.00000 -0.00001 0.00018 0.00018 0.05019 D56 -3.12781 -0.00001 0.00067 -0.00057 0.00010 -3.12771 D57 -3.05984 0.00000 -0.00021 0.00039 0.00018 -3.05966 D58 0.04552 -0.00000 0.00047 -0.00036 0.00011 0.04563 D59 3.13663 0.00000 -0.00032 0.00020 -0.00012 3.13650 D60 -0.03516 0.00000 -0.00022 0.00021 -0.00001 -0.03517 D61 0.03859 0.00001 -0.00038 0.00035 -0.00003 0.03856 D62 -3.13320 0.00001 -0.00028 0.00036 0.00008 -3.13312 D63 -3.11495 -0.00000 0.00033 -0.00017 0.00016 -3.11478 D64 0.05831 -0.00000 0.00039 -0.00023 0.00016 0.05847 D65 0.05734 -0.00000 0.00023 -0.00018 0.00005 0.05739 D66 -3.05259 -0.00000 0.00029 -0.00024 0.00005 -3.05254 D67 -0.02692 -0.00000 0.00009 -0.00010 -0.00001 -0.02693 D68 3.08166 -0.00000 0.00003 -0.00003 -0.00001 3.08165 D69 3.08036 -0.00000 0.00023 -0.00038 -0.00015 3.08021 D70 -0.02432 0.00000 -0.00045 0.00038 -0.00007 -0.02439 D71 0.05474 0.00001 -0.00055 0.00059 0.00004 0.05478 D72 -3.14120 0.00001 -0.00019 0.00037 0.00019 -3.14101 D73 -3.07943 0.00001 -0.00055 0.00054 -0.00002 -3.07945 D74 0.00781 0.00001 -0.00019 0.00032 0.00013 0.00794 D75 0.00303 -0.00000 -0.00015 0.00005 -0.00011 0.00292 D76 3.13470 -0.00000 0.00011 -0.00003 0.00009 3.13479 D77 -3.13191 -0.00000 0.00001 -0.00012 -0.00010 -3.13201 D78 -0.00024 -0.00000 0.00028 -0.00019 0.00009 -0.00015 D79 -3.03261 -0.00001 -0.00145 -0.00054 -0.00199 -3.03460 D80 0.10715 -0.00001 -0.00146 -0.00046 -0.00192 0.10523 D81 0.11957 -0.00001 -0.00173 -0.00046 -0.00220 0.11738 D82 -3.02385 -0.00001 -0.00174 -0.00039 -0.00213 -3.02598 D83 3.14085 0.00000 0.00002 0.00008 0.00010 3.14095 D84 0.00679 0.00000 -0.00009 0.00007 -0.00002 0.00677 D85 0.00108 0.00000 0.00003 0.00000 0.00003 0.00111 D86 -3.13298 -0.00000 -0.00008 -0.00001 -0.00009 -3.13307 D87 3.14096 -0.00000 -0.00000 -0.00007 -0.00007 3.14089 D88 0.00217 -0.00000 -0.00002 -0.00008 -0.00010 0.00206 D89 -0.00243 -0.00000 -0.00001 0.00000 -0.00000 -0.00243 D90 -3.14122 -0.00000 -0.00003 -0.00001 -0.00004 -3.14125 D91 0.00061 -0.00000 -0.00002 0.00000 -0.00002 0.00059 D92 -3.13917 -0.00000 -0.00004 -0.00001 -0.00004 -3.13921 D93 3.13486 0.00000 0.00009 0.00001 0.00010 3.13496 D94 -0.00492 0.00000 0.00007 0.00000 0.00007 -0.00484 D95 -0.00100 -0.00000 -0.00001 -0.00001 -0.00002 -0.00102 D96 3.14078 -0.00000 -0.00004 -0.00001 -0.00005 3.14072 D97 3.13877 -0.00000 0.00001 -0.00000 0.00000 3.13878 D98 -0.00263 -0.00000 -0.00002 -0.00000 -0.00003 -0.00266 D99 -0.00032 0.00000 0.00003 0.00002 0.00005 -0.00028 D100 3.14097 0.00000 0.00005 0.00001 0.00006 3.14103 D101 3.14109 0.00000 0.00006 0.00002 0.00008 3.14116 D102 -0.00080 0.00000 0.00008 0.00001 0.00009 -0.00071 D103 0.00205 -0.00000 -0.00002 -0.00001 -0.00004 0.00201 D104 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13925 -0.00000 -0.00004 -0.00001 -0.00005 -3.13930 D106 -0.00047 -0.00000 -0.00002 0.00000 -0.00002 -0.00049 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009316 0.001800 NO RMS Displacement 0.001723 0.001200 NO Predicted change in Energy=-1.236605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106986 5.352325 7.709271 2 9 0 -0.398804 7.462512 1.394073 3 9 0 2.905808 10.178510 4.789978 4 8 0 2.646553 5.927558 5.019414 5 1 0 1.713895 5.727484 4.869303 6 7 0 5.328256 6.026119 1.716238 7 7 0 4.964783 8.099586 2.539971 8 7 0 4.767644 7.160589 3.507363 9 7 0 1.846484 7.739632 8.744280 10 7 0 0.007039 9.110480 16.007226 11 6 0 5.296905 7.370508 1.490255 12 6 0 4.989084 5.933046 2.991416 13 6 0 4.370788 7.533761 4.851411 14 6 0 2.841732 7.330212 5.104265 15 6 0 1.970472 8.116880 4.071215 16 6 0 1.142817 7.424962 3.177867 17 6 0 0.400953 8.155712 2.264681 18 6 0 0.411215 9.545979 2.223420 19 6 0 1.249161 10.252985 3.087382 20 6 0 1.997934 9.509640 3.959110 21 6 0 2.489720 7.848613 6.454893 22 6 0 2.144225 7.133673 7.576433 23 6 0 1.706641 5.515054 9.330610 24 6 0 1.608225 6.873584 9.726196 25 6 0 1.264651 7.336264 11.082601 26 6 0 1.136958 6.435783 12.150845 27 6 0 0.813670 6.888237 13.421852 28 6 0 0.611735 8.257995 13.641912 29 6 0 0.737557 9.167552 12.580150 30 6 0 1.062280 8.706120 11.314657 31 6 0 0.277334 8.728911 14.949906 32 1 0 5.529813 7.819108 0.536403 33 1 0 4.895314 5.028612 3.570550 34 1 0 1.088381 6.345544 3.141927 35 1 0 -0.264012 10.044444 1.531446 36 1 0 2.510981 8.924106 6.584846 37 1 0 1.550617 4.638129 9.940850 38 1 0 1.294251 5.374980 12.006538 39 1 0 0.719262 6.187202 14.240856 40 1 0 0.580899 10.224831 12.751179 41 1 0 1.159160 9.404687 10.494611 42 1 0 4.645595 8.573510 4.999982 43 1 0 4.912037 6.910582 5.563624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.114323 0.000000 3 F 5.696705 5.461618 0.000000 4 O 2.803097 4.977287 4.265026 0.000000 5 H 2.891484 4.421656 4.608534 0.965616 0.000000 6 N 6.837179 5.913225 5.706004 4.255845 4.805685 7 N 6.514300 5.521505 3.691048 4.029831 4.649832 8 N 5.291970 5.590111 3.770859 2.881959 3.637864 9 N 2.615022 7.690492 4.765165 4.218809 4.368268 10 N 9.348238 14.711381 11.634870 11.740104 11.764835 11 C 7.274943 5.697264 4.948777 4.643429 5.191864 12 C 5.558945 5.824097 5.059528 3.098428 3.780949 13 C 4.248626 5.891288 3.024011 2.362435 3.212793 14 C 3.352304 4.927890 2.866301 1.418709 1.973819 15 C 4.571307 3.634385 2.375245 2.479778 2.532191 16 C 5.075339 2.357950 3.645417 2.809758 2.463436 17 C 6.357128 1.370437 4.091837 4.194752 3.795281 18 C 7.110340 2.384279 3.634599 5.089921 4.824788 19 C 6.790743 3.656477 2.376732 4.939107 4.885835 20 C 5.599898 4.063805 1.400701 3.791605 3.900492 21 C 2.819823 5.839910 2.893698 2.403259 2.759564 22 C 1.786682 6.693034 4.197067 2.871479 3.080763 23 C 1.677944 8.438845 6.618396 4.431704 4.466367 24 C 2.575068 8.590650 6.080502 4.911913 4.991404 25 C 4.003111 9.831103 7.097102 6.376233 6.433899 26 C 4.673587 10.914251 8.445070 7.307153 7.338624 27 C 6.055186 12.102369 9.471651 8.653515 8.677779 28 C 6.773104 12.315176 9.343869 9.160726 9.196571 29 C 6.336936 11.372194 8.149241 8.444321 8.499674 30 C 5.033703 10.104421 6.938153 7.061191 7.130180 31 C 8.196082 13.631637 10.594072 10.586570 10.615594 32 H 8.321706 6.000938 5.526760 5.655841 6.140858 33 H 5.000857 6.220017 5.653900 2.822097 3.506652 34 H 4.783792 2.552319 4.550906 2.475393 1.938322 35 H 8.111913 2.589095 4.547941 6.130748 5.804270 36 H 3.766319 6.127579 2.225077 3.383527 3.714408 37 H 2.408230 9.210037 7.685301 5.204252 5.189792 38 H 4.373507 10.947540 8.817582 7.138205 7.158246 39 H 6.729369 12.958253 10.489548 9.424270 9.435393 40 H 7.175729 11.729197 8.293857 9.083704 9.145150 41 H 5.007806 9.434992 6.016013 6.654363 6.743414 42 H 4.915364 6.299433 2.376338 3.316264 4.088008 43 H 3.860087 6.774572 3.911885 2.528818 3.479931 6 7 8 9 10 6 N 0.000000 7 N 2.260512 0.000000 8 N 2.193043 1.362508 0.000000 9 N 8.028215 6.953187 6.024431 0.000000 10 N 15.558308 14.386385 13.517100 7.616637 0.000000 11 C 1.363610 1.320516 2.095927 8.041302 15.548396 12 C 1.322792 2.213208 1.349852 6.799642 14.294340 13 C 3.608190 2.452701 1.450246 4.644236 12.082241 14 C 4.400248 3.416853 2.507589 3.795768 11.405235 15 C 4.603467 3.363169 3.009417 4.689907 12.137160 16 C 4.648766 3.933123 3.649361 5.619530 12.989357 17 C 5.395764 4.572470 4.647851 6.651908 13.781302 18 C 6.068274 4.788240 5.130017 6.916973 13.796605 19 C 6.032035 4.329276 4.703086 6.218861 13.029603 20 C 5.315679 3.578324 3.659701 5.104284 12.218022 21 C 5.816668 4.638485 3.788172 2.380530 9.950028 22 C 6.760666 5.852733 4.841526 1.348964 8.919282 23 C 8.447244 7.962919 6.781425 2.304796 7.771289 24 C 8.872217 8.025671 6.981273 1.330776 6.857028 25 C 10.293595 9.340780 8.347817 2.443149 5.383434 26 C 11.252370 10.478043 9.403032 3.715930 4.827255 27 C 12.575616 11.709588 10.677320 4.865311 3.503309 28 C 13.017240 11.925906 11.008404 5.077411 2.585942 29 C 12.205232 10.946012 10.128423 4.240586 3.504535 30 C 10.840231 9.622502 8.779079 2.855856 4.826721 31 C 14.420363 13.280615 12.391703 6.476936 1.156105 32 H 2.155793 2.100526 3.137061 8.996804 16.477713 33 H 2.149635 3.240031 2.136731 6.588814 13.972393 34 H 4.484547 4.297152 3.786135 5.822763 13.203412 35 H 6.888726 5.669206 6.126862 7.860746 14.508410 36 H 6.327614 4.802290 4.203976 2.551018 9.751190 37 H 9.156490 8.855012 7.622455 3.337460 7.693209 38 H 11.071922 10.512478 9.353547 4.066801 5.622844 39 H 13.346715 12.593346 11.512808 5.821771 3.488965 40 H 12.725427 11.313880 10.600308 4.881921 3.488973 41 H 10.288629 8.914166 8.177943 2.511668 5.639403 42 H 4.211674 2.525498 2.058920 4.748699 11.956753 43 H 3.969621 3.249461 2.076430 4.494610 11.745951 11 12 13 14 15 11 C 0.000000 12 C 2.101080 0.000000 13 C 3.490231 2.530643 0.000000 14 C 4.369275 3.320741 1.563132 0.000000 15 C 4.275930 3.879061 2.590416 1.563692 0.000000 16 C 4.484133 4.129691 3.637635 2.570272 1.400655 17 C 5.018628 5.149692 4.778869 3.834330 2.393420 18 C 5.398164 5.882176 5.160774 4.372220 2.808550 19 C 5.219551 5.714727 4.500060 3.891876 2.459911 20 C 4.642666 4.761873 3.214147 2.602553 1.397535 21 C 5.723330 4.681014 2.491728 1.488909 2.454284 22 C 6.858356 5.527848 3.541666 2.576191 3.644645 23 C 8.820650 7.150841 5.588925 4.737639 5.873699 24 C 9.037921 7.594213 5.641907 4.805444 5.801363 25 C 10.405448 9.017077 6.965258 6.182857 7.089928 26 C 11.481596 9.949209 8.058843 7.304831 8.294652 27 C 12.755194 11.275658 9.301734 8.572668 9.501693 28 C 13.053782 11.747325 9.587905 8.872716 9.667695 29 C 12.124470 10.976398 8.695001 7.980741 8.661753 30 C 10.781224 9.611767 7.354877 6.605191 7.323898 31 C 14.429261 13.153818 10.961951 10.269817 11.026660 32 H 1.079500 3.142723 4.477058 5.322608 5.025183 33 H 3.158066 1.078049 2.862080 3.444828 4.282845 34 H 4.635757 3.925339 3.886952 2.809730 2.186160 35 H 6.170529 6.828625 6.229532 5.456898 3.893437 36 H 6.010815 5.291518 2.897713 2.200457 2.694829 37 H 9.639146 7.860948 6.499265 5.683911 6.835979 38 H 11.427842 9.758875 8.082157 7.338870 8.422864 39 H 13.599002 12.035193 10.164081 9.449267 10.426446 40 H 12.537794 11.537091 9.165776 8.483247 9.039698 41 H 10.116187 9.111450 6.757264 6.015839 6.601264 42 H 3.766909 3.335322 1.085666 2.193305 2.868345 43 H 4.117280 2.752774 1.090207 2.161773 3.512157 16 17 18 19 20 16 C 0.000000 17 C 1.385015 0.000000 18 C 2.438222 1.390918 0.000000 19 C 2.831468 2.407249 1.395866 0.000000 20 C 2.384838 2.693429 2.351940 1.368624 0.000000 21 C 3.568267 4.692028 5.010649 4.319736 3.038058 22 C 4.520514 5.683156 6.121870 5.539208 4.330317 23 C 6.466984 7.655406 8.272765 7.850807 6.700342 24 C 6.587961 7.666522 8.053954 7.458091 6.352947 25 C 7.906170 8.897931 9.170403 8.510642 7.483674 26 C 9.027338 10.061615 10.428509 9.835140 8.791723 27 C 10.263315 11.236515 11.516529 10.877152 9.890283 28 C 10.510577 11.379643 11.492654 10.760316 9.861279 29 C 9.570986 10.370439 10.368778 9.568309 8.719397 30 C 8.237427 9.090785 9.153133 8.373516 7.458228 31 C 11.875615 12.698770 12.753391 11.999447 11.152022 32 H 5.135992 5.422679 5.659342 5.545740 5.200672 33 H 4.469667 5.628794 6.506037 6.389206 5.350271 34 H 1.081387 2.125753 3.397793 3.911128 3.392136 35 H 3.398758 2.132398 1.087762 2.180395 3.360948 36 H 3.965704 4.868929 4.880346 3.948463 2.738714 37 H 7.326027 8.521660 9.216505 8.864960 7.727414 38 H 9.064810 10.170262 10.671757 10.166037 9.074783 39 H 11.140070 12.141051 12.481789 11.883239 10.880620 40 H 9.990161 10.690194 10.550988 9.686916 8.934201 41 H 7.579862 8.358621 8.306141 7.456188 6.589941 42 H 4.112021 5.066893 5.156061 4.244342 2.994973 43 H 4.490373 5.725666 6.193520 5.542572 4.221560 21 22 23 24 25 21 C 0.000000 22 C 1.374175 0.000000 23 C 3.785295 2.426632 0.000000 24 C 3.525498 2.230790 1.418371 0.000000 25 C 4.814454 3.620484 2.565469 1.473754 0.000000 26 C 6.022452 4.735703 3.020928 2.508523 1.402968 27 C 7.229798 5.999962 4.406959 3.780133 2.424089 28 C 7.439601 6.356309 5.225885 4.271115 2.797493 29 C 6.506031 5.581448 4.983912 3.763696 2.423654 30 C 5.137140 4.197323 3.812420 2.485851 1.404033 31 C 8.822404 7.771626 6.629350 5.700935 4.227329 32 H 6.653688 7.841814 9.862220 10.036192 11.386265 33 H 4.696672 5.295929 6.601708 7.218092 8.656666 34 H 3.898553 4.626099 6.274692 6.625833 8.004180 35 H 6.053515 7.128398 9.231782 8.984072 10.044681 36 H 1.083524 2.079280 4.450597 3.858457 4.929947 37 H 4.831254 3.488636 1.079692 2.246476 2.943689 38 H 6.194253 4.841621 2.711140 2.746699 2.168219 39 H 8.155736 6.880470 5.053436 4.652261 3.404757 40 H 6.995228 6.227137 5.928708 4.629987 3.405215 41 H 4.528915 3.826698 4.096813 2.683021 2.152959 42 H 2.700007 3.868860 6.061843 5.869622 7.068225 43 H 2.746250 3.429570 5.139284 5.314466 6.629007 26 27 28 29 30 26 C 0.000000 27 C 1.387331 0.000000 28 C 2.412385 1.401942 0.000000 29 C 2.793991 2.430953 1.403733 0.000000 30 C 2.420582 2.794060 2.412452 1.385581 0.000000 31 C 3.719157 2.451670 1.429837 2.453560 3.719099 32 H 12.494240 13.752938 14.004802 13.032108 11.701128 33 H 9.472425 10.824332 11.410973 10.751309 9.390815 34 H 9.009501 10.297904 10.683368 9.857325 8.506852 35 H 11.302955 12.349283 12.272805 11.128609 9.963001 36 H 6.249803 7.332822 7.338462 6.256834 4.951502 37 H 2.878672 4.209923 5.261444 5.304964 4.321385 38 H 1.082067 2.126974 3.384089 3.875893 3.410133 39 H 2.145788 1.082188 2.158351 3.411857 3.876241 40 H 3.876401 3.411281 2.159352 1.082419 2.145182 41 H 3.399705 3.875644 3.394125 2.140900 1.081600 42 H 8.247136 9.404875 9.542250 8.548952 7.261739 43 H 7.607111 8.862779 9.250236 8.470645 7.149753 31 32 33 34 35 31 C 0.000000 32 H 15.367672 0.000000 33 H 12.826055 4.170792 0.000000 34 H 12.073384 5.355974 4.051020 0.000000 35 H 13.493656 6.285749 7.478981 4.254936 0.000000 36 H 8.660342 6.849673 5.472284 4.530614 5.873040 37 H 6.591387 10.695618 7.205567 7.025260 10.160669 38 H 4.576722 12.469071 9.178971 8.919961 11.574093 39 H 2.675507 14.615627 11.516821 11.106194 13.318192 40 H 2.676627 13.397014 11.397316 10.375169 11.252947 41 H 4.591726 10.990112 9.002860 7.964002 9.097969 42 H 10.867697 4.612429 3.830397 4.590204 6.188589 43 H 10.624928 5.145874 2.741247 4.561166 7.271248 36 37 38 39 40 36 H 0.000000 37 H 5.527627 0.000000 38 H 6.593290 2.208108 0.000000 39 H 8.325586 4.645517 2.445913 0.000000 40 H 6.590961 6.328470 4.958267 4.305895 0.000000 41 H 4.164690 4.814557 4.306125 4.957829 2.469640 42 H 2.681657 7.034081 8.399639 10.320092 8.906720 43 H 3.295792 5.968525 7.547025 9.664212 9.022414 41 42 43 41 H 0.000000 42 H 6.560261 0.000000 43 H 6.679766 1.775955 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): 0.3069715 0.0580046 0.0547627 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 2788.5624352621 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-35447.chk" B after Tr= 0.001316 -0.000841 0.000478 Rot= 1.000000 0.000014 -0.000006 -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= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3300 1093. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 905 539. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -1755.13452295 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 0.000014297 0.000022254 -0.000018396 2 9 -0.000017280 0.000003934 -0.000003296 3 9 -0.000019134 0.000006953 -0.000020384 4 8 0.000000318 0.000054670 -0.000011747 5 1 -0.000002754 -0.000004772 0.000004780 6 7 -0.000001855 -0.000000400 -0.000005200 7 7 -0.000018062 0.000015588 0.000015556 8 7 0.000002696 0.000013823 -0.000003639 9 7 -0.000014776 -0.000007984 0.000016783 10 7 -0.000000462 -0.000007191 -0.000011444 11 6 0.000007265 -0.000037974 0.000018499 12 6 -0.000000774 0.000009575 -0.000016250 13 6 0.000015102 0.000010837 -0.000013452 14 6 0.000044128 -0.000074466 0.000007379 15 6 -0.000027157 0.000060619 -0.000010122 16 6 -0.000026951 -0.000032480 -0.000009881 17 6 0.000041634 0.000013703 0.000029021 18 6 -0.000005363 -0.000006236 -0.000006013 19 6 -0.000012374 0.000020480 -0.000020436 20 6 0.000026031 -0.000024269 0.000039829 21 6 -0.000008451 0.000029350 0.000001009 22 6 -0.000013063 -0.000022273 -0.000026403 23 6 -0.000016793 -0.000014245 0.000037624 24 6 0.000010825 0.000006601 -0.000019263 25 6 0.000001818 -0.000013261 -0.000002602 26 6 -0.000011223 0.000006528 0.000018968 27 6 0.000004998 -0.000010085 -0.000016272 28 6 -0.000005051 0.000005003 0.000002106 29 6 0.000003058 -0.000015553 -0.000002801 30 6 0.000004168 0.000009776 0.000010611 31 6 0.000010234 -0.000000219 0.000016358 32 1 -0.000003010 0.000002578 0.000002299 33 1 -0.000001109 -0.000004367 -0.000011139 34 1 0.000000720 0.000005665 -0.000006717 35 1 0.000007961 0.000011096 0.000007391 36 1 0.000009943 -0.000011290 0.000001929 37 1 0.000002727 0.000002901 0.000000765 38 1 0.000000201 -0.000003243 0.000000053 39 1 -0.000000341 -0.000004395 0.000002733 40 1 0.000003404 0.000000406 0.000002654 41 1 0.000003508 -0.000003217 0.000000820 42 1 -0.000002741 -0.000006780 -0.000001289 43 1 -0.000006309 -0.000007640 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074466 RMS 0.000017221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046873 RMS 0.000009364 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= -8.74D-08 DEPred=-1.24D-07 R= 7.07D-01 Trust test= 7.07D-01 RLast= 5.71D-03 DXMaxT set to 4.05D-01 ITU= 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00352 0.00760 0.00989 0.01068 Eigenvalues --- 0.01147 0.01458 0.01515 0.01618 0.01714 Eigenvalues --- 0.01757 0.01778 0.01973 0.02046 0.02051 Eigenvalues --- 0.02069 0.02113 0.02120 0.02135 0.02155 Eigenvalues --- 0.02157 0.02177 0.02188 0.02192 0.02192 Eigenvalues --- 0.02276 0.02285 0.02336 0.02386 0.02437 Eigenvalues --- 0.02453 0.02503 0.02560 0.03441 0.04156 Eigenvalues --- 0.04893 0.05453 0.06262 0.06919 0.07276 Eigenvalues --- 0.07965 0.08660 0.09452 0.12074 0.13010 Eigenvalues --- 0.15655 0.15903 0.15944 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16020 0.16028 0.16062 Eigenvalues --- 0.16260 0.17798 0.19588 0.21137 0.22044 Eigenvalues --- 0.22184 0.22986 0.23037 0.23355 0.23631 Eigenvalues --- 0.23872 0.23994 0.24444 0.24924 0.24951 Eigenvalues --- 0.25005 0.25108 0.25367 0.25773 0.26242 Eigenvalues --- 0.26611 0.27093 0.28337 0.32133 0.32757 Eigenvalues --- 0.34245 0.34614 0.35125 0.35156 0.35320 Eigenvalues --- 0.35486 0.35533 0.35546 0.35603 0.35696 Eigenvalues --- 0.35964 0.36077 0.36108 0.36753 0.38348 Eigenvalues --- 0.38753 0.40329 0.41049 0.41400 0.42199 Eigenvalues --- 0.42473 0.43457 0.43807 0.45042 0.45285 Eigenvalues --- 0.45456 0.46084 0.46419 0.46935 0.48069 Eigenvalues --- 0.48260 0.48793 0.50022 0.51093 0.51524 Eigenvalues --- 0.52941 0.53705 0.54257 0.54709 0.54932 Eigenvalues --- 0.60557 0.65235 1.30727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.64482462D-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: 1.99435 -0.71300 -0.38112 0.03645 0.06079 RFO-DIIS coefs: 0.00253 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00188197 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000191 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 3.37634 -0.00001 -0.00011 -0.00004 -0.00015 3.37619 R2 3.17086 0.00003 0.00008 0.00002 0.00009 3.17095 R3 2.58975 0.00001 -0.00002 0.00004 0.00001 2.58976 R4 2.64694 -0.00002 -0.00014 -0.00005 -0.00019 2.64675 R5 1.82475 0.00000 -0.00002 0.00000 -0.00001 1.82474 R6 2.68097 -0.00005 -0.00017 -0.00002 -0.00018 2.68079 R7 2.57685 -0.00002 -0.00002 -0.00002 -0.00003 2.57682 R8 2.49971 -0.00002 0.00002 0.00001 0.00002 2.49974 R9 2.57477 -0.00002 -0.00001 -0.00001 -0.00002 2.57475 R10 2.49541 0.00001 0.00000 0.00002 0.00002 2.49543 R11 2.55085 0.00001 -0.00001 -0.00000 -0.00001 2.55084 R12 2.74057 -0.00001 -0.00002 0.00002 -0.00000 2.74057 R13 2.54917 0.00002 0.00003 0.00000 0.00003 2.54920 R14 2.51480 0.00000 -0.00002 0.00005 0.00003 2.51483 R15 2.18472 -0.00001 -0.00002 0.00001 -0.00002 2.18471 R16 2.03996 -0.00000 0.00002 -0.00001 0.00001 2.03997 R17 2.03722 -0.00000 0.00003 -0.00002 0.00001 2.03723 R18 2.95389 0.00000 0.00003 0.00001 0.00005 2.95394 R19 2.05161 -0.00001 0.00001 -0.00002 -0.00001 2.05160 R20 2.06019 0.00000 0.00001 -0.00000 0.00001 2.06020 R21 2.95495 0.00004 -0.00004 0.00020 0.00015 2.95510 R22 2.81363 0.00002 -0.00009 0.00002 -0.00007 2.81356 R23 2.64685 0.00002 0.00006 0.00000 0.00006 2.64691 R24 2.64096 -0.00000 -0.00007 0.00005 -0.00002 2.64094 R25 2.61730 -0.00002 0.00001 -0.00004 -0.00002 2.61728 R26 2.04353 -0.00000 0.00005 -0.00003 0.00002 2.04354 R27 2.62845 -0.00000 -0.00007 0.00004 -0.00003 2.62842 R28 2.63780 -0.00001 0.00000 -0.00001 -0.00001 2.63779 R29 2.05557 -0.00001 0.00004 -0.00003 0.00001 2.05558 R30 2.58633 0.00002 0.00013 -0.00000 0.00013 2.58645 R31 2.59681 0.00002 0.00002 0.00004 0.00006 2.59688 R32 2.04756 -0.00001 0.00002 -0.00003 -0.00001 2.04756 R33 2.68033 -0.00000 0.00006 -0.00005 0.00001 2.68034 R34 2.04032 -0.00000 0.00002 -0.00002 0.00000 2.04033 R35 2.78499 0.00001 -0.00005 0.00006 0.00001 2.78500 R36 2.65122 0.00001 -0.00001 0.00003 0.00002 2.65125 R37 2.65324 0.00001 -0.00000 0.00001 0.00000 2.65324 R38 2.62168 -0.00001 -0.00002 -0.00000 -0.00002 2.62165 R39 2.04481 0.00000 0.00004 -0.00003 0.00001 2.04482 R40 2.64929 0.00000 -0.00001 0.00000 -0.00000 2.64928 R41 2.04504 0.00000 0.00003 -0.00002 0.00002 2.04506 R42 2.65267 -0.00000 -0.00003 0.00001 -0.00002 2.65265 R43 2.70200 0.00000 0.00005 -0.00002 0.00002 2.70202 R44 2.61837 -0.00000 0.00001 -0.00001 0.00000 2.61837 R45 2.04547 0.00000 0.00003 -0.00001 0.00001 2.04549 R46 2.04393 -0.00000 0.00001 -0.00001 0.00000 2.04393 A1 1.55092 0.00001 -0.00004 0.00008 0.00004 1.55095 A2 1.92520 0.00001 0.00005 0.00006 0.00011 1.92531 A3 1.79593 -0.00001 0.00001 -0.00003 -0.00002 1.79591 A4 1.79291 -0.00002 -0.00002 0.00002 -0.00001 1.79291 A5 1.90880 0.00000 0.00004 -0.00004 -0.00000 1.90880 A6 2.11797 -0.00001 0.00003 0.00002 0.00005 2.11802 A7 2.25638 0.00000 -0.00007 0.00002 -0.00005 2.25633 A8 1.96705 0.00001 -0.00008 0.00008 0.00000 1.96705 A9 2.00245 0.00002 0.00001 0.00001 0.00002 2.00247 A10 2.15457 -0.00001 -0.00001 0.00001 -0.00001 2.15457 A11 2.12613 -0.00001 0.00000 -0.00001 -0.00001 2.12612 A12 1.92468 0.00001 -0.00003 0.00004 0.00001 1.92469 A13 2.21330 -0.00001 -0.00007 -0.00002 -0.00009 2.21321 A14 2.14520 0.00001 0.00011 -0.00003 0.00008 2.14528 A15 1.96502 0.00000 0.00002 -0.00000 0.00001 1.96503 A16 1.87968 0.00000 0.00010 -0.00003 0.00007 1.87975 A17 1.89917 -0.00000 -0.00015 0.00007 -0.00009 1.89908 A18 1.92856 -0.00000 -0.00006 0.00006 0.00000 1.92856 A19 1.88129 -0.00001 0.00001 -0.00006 -0.00005 1.88124 A20 1.90962 0.00000 0.00008 -0.00003 0.00005 1.90967 A21 1.82724 -0.00001 0.00003 0.00000 0.00003 1.82728 A22 1.96192 -0.00000 0.00003 -0.00005 -0.00002 1.96190 A23 1.94546 0.00000 0.00012 -0.00007 0.00005 1.94552 A24 1.95267 0.00001 -0.00000 0.00009 0.00009 1.95276 A25 1.90993 0.00001 0.00002 0.00009 0.00011 1.91004 A26 1.86753 -0.00002 -0.00020 -0.00005 -0.00025 1.86728 A27 2.09681 -0.00003 0.00012 -0.00016 -0.00004 2.09676 A28 2.14529 0.00002 -0.00020 0.00017 -0.00003 2.14526 A29 2.04065 0.00000 0.00008 -0.00001 0.00008 2.04073 A30 2.06735 -0.00001 -0.00013 0.00003 -0.00010 2.06725 A31 2.14604 0.00001 0.00022 -0.00005 0.00017 2.14621 A32 2.06892 0.00000 -0.00010 0.00002 -0.00007 2.06884 A33 2.05394 -0.00000 0.00001 -0.00001 0.00001 2.05395 A34 2.08409 -0.00002 -0.00011 0.00003 -0.00008 2.08401 A35 2.14477 0.00002 0.00010 -0.00003 0.00007 2.14484 A36 2.08556 0.00000 0.00002 0.00002 0.00003 2.08559 A37 2.06272 0.00001 0.00008 -0.00002 0.00006 2.06278 A38 2.13445 -0.00001 -0.00009 0.00000 -0.00009 2.13436 A39 2.03483 -0.00000 -0.00006 0.00001 -0.00005 2.03478 A40 2.02756 0.00003 -0.00005 0.00013 0.00008 2.02764 A41 2.06356 -0.00002 0.00005 -0.00010 -0.00005 2.06352 A42 2.19151 -0.00000 -0.00001 -0.00002 -0.00003 2.19148 A43 2.23782 -0.00000 -0.00004 0.00003 -0.00001 2.23782 A44 2.03728 0.00000 0.00007 -0.00002 0.00004 2.03733 A45 2.00806 0.00000 -0.00003 -0.00000 -0.00004 2.00802 A46 1.95940 -0.00002 0.00012 -0.00010 0.00002 1.95942 A47 2.19523 0.00001 -0.00005 0.00006 0.00001 2.19523 A48 2.12747 0.00001 -0.00006 0.00003 -0.00003 2.12744 A49 1.95944 -0.00001 -0.00001 -0.00004 -0.00005 1.95939 A50 2.09652 0.00001 -0.00001 0.00002 0.00001 2.09653 A51 2.22720 0.00000 0.00003 0.00002 0.00005 2.22724 A52 1.98790 0.00000 0.00002 -0.00003 -0.00000 1.98790 A53 2.11359 0.00001 -0.00007 0.00004 -0.00002 2.11356 A54 2.18165 -0.00001 0.00005 -0.00002 0.00003 2.18168 A55 2.11824 0.00001 -0.00001 0.00003 0.00002 2.11826 A56 2.08521 -0.00000 0.00003 -0.00001 0.00001 2.08522 A57 2.07974 -0.00001 -0.00001 -0.00002 -0.00003 2.07970 A58 2.10535 0.00001 0.00000 0.00002 0.00002 2.10537 A59 2.11117 -0.00000 -0.00001 0.00001 -0.00001 2.11116 A60 2.06665 -0.00000 0.00001 -0.00002 -0.00001 2.06663 A61 2.08980 0.00000 0.00003 -0.00002 0.00001 2.08981 A62 2.09718 0.00000 0.00000 0.00001 0.00001 2.09719 A63 2.09620 -0.00000 -0.00003 0.00001 -0.00002 2.09618 A64 2.09606 -0.00000 -0.00003 0.00001 -0.00002 2.09604 A65 2.09332 0.00000 0.00004 -0.00001 0.00003 2.09335 A66 2.09381 0.00000 -0.00001 -0.00000 -0.00001 2.09380 A67 2.08984 0.00000 0.00002 -0.00000 0.00002 2.08986 A68 2.09488 -0.00000 -0.00004 0.00002 -0.00002 2.09486 A69 2.09846 -0.00000 0.00001 -0.00001 -0.00000 2.09846 A70 2.10558 0.00000 -0.00001 0.00001 0.00000 2.10558 A71 2.08509 -0.00000 -0.00001 0.00000 -0.00000 2.08509 A72 2.09252 0.00000 0.00001 -0.00001 0.00000 2.09252 A73 3.14233 0.00000 -0.00011 0.00010 -0.00001 3.14232 A74 3.14172 -0.00001 0.00057 -0.00047 0.00010 3.14182 D1 -0.00823 0.00000 -0.00005 0.00016 0.00011 -0.00812 D2 3.08364 -0.00000 0.00003 0.00000 0.00003 3.08367 D3 0.00296 -0.00000 0.00010 -0.00018 -0.00008 0.00287 D4 3.13845 0.00000 0.00010 0.00003 0.00012 3.13857 D5 -2.81292 -0.00000 0.00104 -0.00040 0.00064 -2.81229 D6 -0.68958 0.00001 0.00108 -0.00032 0.00076 -0.68882 D7 1.40715 -0.00002 0.00093 -0.00047 0.00046 1.40761 D8 0.00207 -0.00000 0.00008 -0.00021 -0.00013 0.00194 D9 3.13592 0.00000 -0.00009 0.00014 0.00005 3.13597 D10 -0.00223 -0.00000 0.00002 -0.00004 -0.00002 -0.00225 D11 -3.14060 0.00000 -0.00011 0.00016 0.00005 -3.14056 D12 -0.00044 -0.00000 0.00015 -0.00036 -0.00021 -0.00065 D13 -3.13420 -0.00000 0.00020 -0.00031 -0.00011 -3.13431 D14 -0.00103 0.00000 -0.00015 0.00036 0.00021 -0.00082 D15 -3.13502 0.00000 0.00002 0.00001 0.00004 -3.13499 D16 0.00178 0.00000 -0.00012 0.00027 0.00015 0.00193 D17 3.14030 0.00000 0.00001 0.00008 0.00009 3.14039 D18 3.13473 0.00000 -0.00016 0.00020 0.00004 3.13477 D19 -0.00993 0.00000 -0.00004 0.00001 -0.00002 -0.00996 D20 1.75742 0.00000 -0.00074 0.00006 -0.00068 1.75674 D21 -0.37299 -0.00000 -0.00075 0.00001 -0.00074 -0.37373 D22 -2.44136 -0.00000 -0.00081 0.00002 -0.00079 -2.44215 D23 -1.37463 0.00000 -0.00068 0.00013 -0.00056 -1.37519 D24 2.77815 0.00000 -0.00069 0.00007 -0.00062 2.77753 D25 0.70978 -0.00000 -0.00076 0.00009 -0.00067 0.70911 D26 0.01151 -0.00000 -0.00002 -0.00009 -0.00011 0.01140 D27 -3.08257 0.00000 -0.00009 0.00006 -0.00003 -3.08260 D28 -0.00940 -0.00000 0.00010 -0.00005 0.00004 -0.00935 D29 3.14150 0.00000 -0.00009 0.00006 -0.00002 3.14148 D30 1.14412 -0.00000 -0.00021 0.00002 -0.00020 1.14392 D31 -0.98529 -0.00000 -0.00027 0.00002 -0.00025 -0.98553 D32 -3.05195 0.00000 -0.00004 -0.00002 -0.00006 -3.05201 D33 -3.03654 -0.00000 -0.00011 0.00002 -0.00009 -3.03663 D34 1.11724 -0.00000 -0.00016 0.00002 -0.00014 1.11710 D35 -0.94942 0.00000 0.00006 -0.00002 0.00004 -0.94938 D36 -0.95065 -0.00000 -0.00004 -0.00002 -0.00006 -0.95071 D37 -3.08005 0.00000 -0.00009 -0.00002 -0.00011 -3.08016 D38 1.13648 0.00000 0.00014 -0.00006 0.00007 1.13655 D39 -0.02526 -0.00000 0.00002 0.00029 0.00031 -0.02494 D40 -3.13412 -0.00000 0.00008 0.00012 0.00019 -3.13393 D41 2.02496 -0.00000 0.00008 0.00033 0.00041 2.02536 D42 -1.08391 -0.00000 0.00013 0.00015 0.00029 -1.08362 D43 -2.16653 0.00001 -0.00002 0.00045 0.00043 -2.16610 D44 1.00779 0.00001 0.00004 0.00027 0.00031 1.00810 D45 0.11225 0.00000 -0.00075 -0.00013 -0.00088 0.11136 D46 -3.03681 0.00000 -0.00068 -0.00000 -0.00068 -3.03749 D47 -1.90053 0.00000 -0.00088 -0.00015 -0.00102 -1.90155 D48 1.23360 0.00000 -0.00080 -0.00002 -0.00082 1.23278 D49 2.26374 -0.00001 -0.00077 -0.00027 -0.00104 2.26269 D50 -0.88532 -0.00001 -0.00070 -0.00014 -0.00084 -0.88616 D51 -3.12537 0.00000 0.00004 -0.00008 -0.00005 -3.12542 D52 -0.02948 -0.00000 -0.00016 -0.00001 -0.00017 -0.02965 D53 -0.01459 0.00000 -0.00002 0.00009 0.00007 -0.01453 D54 3.08130 -0.00000 -0.00022 0.00016 -0.00006 3.08124 D55 0.05019 -0.00000 0.00008 -0.00005 0.00003 0.05022 D56 -3.12771 -0.00000 -0.00006 0.00016 0.00009 -3.12762 D57 -3.05966 0.00000 0.00014 -0.00022 -0.00008 -3.05974 D58 0.04563 -0.00000 -0.00001 -0.00001 -0.00002 0.04560 D59 3.13650 0.00001 -0.00016 0.00019 0.00003 3.13653 D60 -0.03517 0.00000 0.00004 -0.00011 -0.00007 -0.03525 D61 0.03856 0.00001 0.00003 0.00012 0.00014 0.03871 D62 -3.13312 0.00000 0.00022 -0.00018 0.00004 -3.13308 D63 -3.11478 -0.00001 0.00017 -0.00024 -0.00008 -3.11486 D64 0.05847 -0.00000 0.00019 -0.00018 0.00001 0.05847 D65 0.05739 -0.00000 -0.00004 0.00006 0.00002 0.05742 D66 -3.05254 0.00000 -0.00001 0.00012 0.00011 -3.05243 D67 -0.02693 0.00000 0.00001 0.00002 0.00003 -0.02691 D68 3.08165 -0.00000 -0.00001 -0.00005 -0.00006 3.08159 D69 3.08021 -0.00000 -0.00014 0.00018 0.00004 3.08025 D70 -0.02439 0.00000 0.00001 -0.00004 -0.00003 -0.02442 D71 0.05478 0.00001 0.00023 0.00030 0.00053 0.05531 D72 -3.14101 0.00001 0.00031 0.00013 0.00044 -3.14057 D73 -3.07945 0.00001 0.00015 0.00017 0.00033 -3.07912 D74 0.00794 0.00000 0.00024 -0.00000 0.00024 0.00818 D75 0.00292 0.00000 -0.00014 0.00018 0.00004 0.00296 D76 3.13479 0.00000 0.00006 0.00006 0.00011 3.13490 D77 -3.13201 -0.00000 -0.00013 -0.00005 -0.00018 -3.13219 D78 -0.00015 -0.00000 0.00006 -0.00017 -0.00011 -0.00026 D79 -3.03460 -0.00001 -0.00190 -0.00028 -0.00218 -3.03678 D80 0.10523 -0.00001 -0.00180 -0.00030 -0.00211 0.10312 D81 0.11738 -0.00001 -0.00210 -0.00015 -0.00225 0.11513 D82 -3.02598 -0.00001 -0.00201 -0.00017 -0.00218 -3.02816 D83 3.14095 0.00000 0.00012 -0.00001 0.00012 3.14107 D84 0.00677 0.00000 0.00001 -0.00000 0.00001 0.00678 D85 0.00111 0.00000 0.00003 0.00002 0.00005 0.00116 D86 -3.13307 0.00000 -0.00008 0.00003 -0.00006 -3.13312 D87 3.14089 -0.00000 -0.00009 -0.00000 -0.00009 3.14079 D88 0.00206 -0.00000 -0.00013 0.00001 -0.00012 0.00194 D89 -0.00243 -0.00000 0.00000 -0.00003 -0.00003 -0.00246 D90 -3.14125 -0.00000 -0.00003 -0.00002 -0.00005 -3.14131 D91 0.00059 -0.00000 -0.00001 -0.00000 -0.00001 0.00058 D92 -3.13921 -0.00000 -0.00004 -0.00001 -0.00005 -3.13926 D93 3.13496 0.00000 0.00010 -0.00001 0.00009 3.13505 D94 -0.00484 -0.00000 0.00006 -0.00001 0.00005 -0.00479 D95 -0.00102 -0.00000 -0.00003 -0.00001 -0.00004 -0.00107 D96 3.14072 -0.00000 -0.00008 0.00002 -0.00007 3.14066 D97 3.13878 -0.00000 -0.00000 -0.00001 -0.00001 3.13877 D98 -0.00266 0.00000 -0.00005 0.00002 -0.00003 -0.00269 D99 -0.00028 0.00000 0.00006 0.00000 0.00007 -0.00021 D100 3.14103 0.00000 0.00006 0.00002 0.00008 3.14111 D101 3.14116 0.00000 0.00011 -0.00002 0.00009 3.14125 D102 -0.00071 0.00000 0.00011 -0.00000 0.00010 -0.00061 D103 0.00201 0.00000 -0.00005 0.00002 -0.00003 0.00198 D104 3.14082 0.00000 -0.00001 0.00001 -0.00000 3.14082 D105 -3.13930 -0.00000 -0.00004 -0.00000 -0.00004 -3.13934 D106 -0.00049 -0.00000 -0.00000 -0.00001 -0.00002 -0.00050 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.010829 0.001800 NO RMS Displacement 0.001882 0.001200 NO Predicted change in Energy=-8.188896D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107730 5.352358 7.709228 2 9 0 -0.400530 7.461531 1.396444 3 9 0 2.905920 10.178548 4.789595 4 8 0 2.648073 5.927597 5.019552 5 1 0 1.715533 5.727127 4.869278 6 7 0 5.328905 6.026482 1.715672 7 7 0 4.963789 8.099911 2.538789 8 7 0 4.768165 7.161115 3.506668 9 7 0 1.847131 7.739612 8.744222 10 7 0 0.005622 9.110744 16.006612 11 6 0 5.296203 7.370741 1.489216 12 6 0 4.990450 5.933586 2.991065 13 6 0 4.371687 7.534354 4.850807 14 6 0 2.842794 7.330222 5.104326 15 6 0 1.970627 8.116629 4.071720 16 6 0 1.142437 7.424371 3.179081 17 6 0 0.399801 8.154923 2.266383 18 6 0 0.409699 9.545171 2.224964 19 6 0 1.248084 10.252506 3.088222 20 6 0 1.997716 9.509376 3.959500 21 6 0 2.490994 7.848585 6.454986 22 6 0 2.145104 7.133624 7.576431 23 6 0 1.706828 5.515032 9.330487 24 6 0 1.608459 6.873571 9.726065 25 6 0 1.264610 7.336311 11.082382 26 6 0 1.133932 6.435581 12.150072 27 6 0 0.810294 6.888073 13.420963 28 6 0 0.611016 8.258139 13.641516 29 6 0 0.739898 9.167946 12.580350 30 6 0 1.064923 8.706475 11.314947 31 6 0 0.276177 8.729123 14.949386 32 1 0 5.528180 7.819197 0.535065 33 1 0 4.897859 5.029235 3.570526 34 1 0 1.088164 6.344936 3.143150 35 1 0 -0.266188 10.043456 1.533498 36 1 0 2.512569 8.924050 6.585088 37 1 0 1.550666 4.638087 9.940666 38 1 0 1.289055 5.374502 12.005388 39 1 0 0.713532 6.186824 14.239522 40 1 0 0.585360 10.225479 12.751776 41 1 0 1.164151 9.405259 10.495367 42 1 0 4.646148 8.574216 4.999186 43 1 0 4.913435 6.911396 5.562839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.112751 0.000000 3 F 5.696795 5.461526 0.000000 4 O 2.803075 4.977334 4.264968 0.000000 5 H 2.891295 4.421138 4.608527 0.965609 0.000000 6 N 6.837625 5.915040 5.706094 4.255850 4.805341 7 N 6.514565 5.521630 3.690757 4.029352 4.648919 8 N 5.292544 5.590949 3.770777 2.881870 3.637525 9 N 2.614978 7.688899 4.765346 4.218777 4.368365 10 N 9.348310 14.708565 11.635008 11.740122 11.764900 11 C 7.275217 5.698212 4.948710 4.643117 5.191097 12 C 5.559583 5.825813 5.059612 3.098633 3.780925 13 C 4.249374 5.891688 3.023902 2.362412 3.212720 14 C 3.352280 4.927960 2.866356 1.418612 1.973799 15 C 4.570717 3.634370 2.375211 2.479754 2.531974 16 C 5.074176 2.357949 3.645424 2.809734 2.462894 17 C 6.355781 1.370444 4.091734 4.194717 3.794787 18 C 7.109159 2.384213 3.634504 5.089880 4.824423 19 C 6.790003 3.656444 2.376670 4.939114 4.885666 20 C 5.599407 4.063805 1.400601 3.791545 3.900350 21 C 2.819781 5.839484 2.893858 2.403194 2.759782 22 C 1.786601 6.691788 4.197244 2.871430 3.080819 23 C 1.677994 8.436756 6.618602 4.431739 4.466256 24 C 2.575071 8.588616 6.080708 4.911917 4.991410 25 C 4.003135 9.828824 7.097280 6.376234 6.433931 26 C 4.673622 10.910896 8.445494 7.307187 7.338264 27 C 6.055219 12.098926 9.472032 8.653534 8.677475 28 C 6.773165 12.312580 9.344039 9.160748 9.196638 29 C 6.336995 11.370672 8.149161 8.444327 8.500102 30 C 5.033762 10.103176 6.938047 7.061199 7.130671 31 C 8.196159 13.628902 10.594232 10.586598 10.615663 32 H 8.321862 6.001625 5.526645 5.655421 6.139905 33 H 5.001808 6.222188 5.654147 2.822812 3.507280 34 H 4.782656 2.552249 4.551000 2.475555 1.937730 35 H 8.110582 2.589048 4.547822 6.130725 5.803908 36 H 3.766241 6.127573 2.225373 3.383489 3.714780 37 H 2.408281 9.207754 7.685503 5.204277 5.189621 38 H 4.373524 10.943495 8.818207 7.138259 7.157534 39 H 6.729403 12.954176 10.490069 9.424304 9.434872 40 H 7.175807 11.728382 8.293583 9.083714 9.145831 41 H 5.007885 9.434866 6.015610 6.654375 6.744298 42 H 4.916122 6.299744 2.376174 3.316219 4.087945 43 H 3.861290 6.774934 3.911816 2.528811 3.479957 6 7 8 9 10 6 N 0.000000 7 N 2.260517 0.000000 8 N 2.193054 1.362497 0.000000 9 N 8.028579 6.953473 6.024871 0.000000 10 N 15.558951 14.387059 13.517820 7.616657 0.000000 11 C 1.363592 1.320527 2.095920 8.041597 15.549040 12 C 1.322803 2.213193 1.349845 6.800074 14.295010 13 C 3.608187 2.452727 1.450245 4.644803 12.083026 14 C 4.400393 3.416580 2.507620 3.795760 11.405246 15 C 4.604097 3.362912 3.009737 4.689314 12.136356 16 C 4.649965 3.933072 3.650003 5.618431 12.987754 17 C 5.397186 4.572441 4.648502 6.650538 13.779073 18 C 6.069525 4.788214 5.130567 6.915705 13.794413 19 C 6.032932 4.329204 4.703485 6.218025 13.028129 20 C 5.316214 3.578072 3.659887 5.103754 12.217211 21 C 5.816777 4.638370 3.788232 2.380555 9.950059 22 C 6.760980 5.852908 4.841918 1.348980 8.919324 23 C 8.447865 7.963451 6.782200 2.304810 7.771351 24 C 8.872748 8.026150 6.981928 1.330792 6.857062 25 C 10.294144 9.341306 8.348475 2.443149 5.383465 26 C 11.253526 10.479244 9.404386 3.716041 4.827265 27 C 12.576725 11.710755 10.678602 4.865393 3.503333 28 C 13.017854 11.926535 11.009110 5.077434 2.585945 29 C 12.205286 10.946000 10.128475 4.240516 3.504526 30 C 10.840202 9.622372 8.779030 2.855748 4.826724 31 C 14.421010 13.281286 12.392433 6.476966 1.156097 32 H 2.155776 2.100534 3.137056 8.997039 16.478334 33 H 2.149601 3.240043 2.136775 6.589403 13.973151 34 H 4.485866 4.297168 3.786912 5.821784 13.201903 35 H 6.890163 5.669272 6.127480 7.859285 14.505683 36 H 6.327627 4.802106 4.203846 2.550992 9.751141 37 H 9.157142 8.855587 7.623273 3.337489 7.693343 38 H 11.073559 10.514182 9.355449 4.066988 5.622855 39 H 13.348191 12.594910 11.514489 5.821900 3.488990 40 H 12.725108 11.313434 10.599915 4.881811 3.488938 41 H 10.288068 8.913378 8.177225 2.511443 5.639393 42 H 4.211717 2.525750 2.058968 4.749354 11.957666 43 H 3.969431 3.249613 2.076368 4.495482 11.747176 11 12 13 14 15 11 C 0.000000 12 C 2.101059 0.000000 13 C 3.490243 2.530606 0.000000 14 C 4.369196 3.320977 1.563156 0.000000 15 C 4.276113 3.879797 2.590582 1.563773 0.000000 16 C 4.484674 4.130980 3.637970 2.570340 1.400687 17 C 5.019331 5.151073 4.779146 3.834354 2.393367 18 C 5.398832 5.883343 5.160987 4.372262 2.808511 19 C 5.220025 5.715576 4.500218 3.891981 2.459940 20 C 4.642852 4.762414 3.214168 2.602593 1.397523 21 C 5.723321 4.681159 2.491814 1.488874 2.454095 22 C 6.858559 5.528261 3.542214 2.576185 3.644138 23 C 8.821156 7.151617 5.589872 4.737697 5.873033 24 C 9.038380 7.594844 5.642712 4.805474 5.800687 25 C 10.405949 9.017701 6.966038 6.182869 7.089199 26 C 11.482721 9.950484 8.060374 7.305007 8.293717 27 C 12.756290 11.276858 9.303159 8.572806 9.500740 28 C 13.054381 11.747983 9.588696 8.872739 9.666931 29 C 12.124484 10.976460 8.695076 7.980623 8.661220 30 C 10.781137 9.611747 7.354839 6.605052 7.323425 31 C 14.429901 13.154499 10.962754 10.269843 11.025875 32 H 1.079504 3.142708 4.477079 5.322456 5.025195 33 H 3.158034 1.078054 2.862097 3.445341 4.283911 34 H 4.636310 3.926853 3.887459 2.809934 2.186294 35 H 6.171351 6.829918 6.229769 5.456942 3.893401 36 H 6.010765 5.291481 2.897465 2.200453 2.694930 37 H 9.639681 7.861767 6.500245 5.683958 6.835287 38 H 11.429439 9.760682 8.084281 7.339183 8.421810 39 H 13.600472 12.036775 10.165919 9.449494 10.425384 40 H 12.537417 11.536751 9.165355 8.483043 9.039335 41 H 10.115526 9.110851 6.756450 6.015558 6.601075 42 H 3.767069 3.335268 1.085660 2.193321 2.868447 43 H 4.117271 2.752466 1.090210 2.161759 3.512285 16 17 18 19 20 16 C 0.000000 17 C 1.385003 0.000000 18 C 2.438244 1.390900 0.000000 19 C 2.831565 2.407251 1.395860 0.000000 20 C 2.384911 2.693422 2.351956 1.368692 0.000000 21 C 3.567928 4.691623 5.010317 4.319579 3.037926 22 C 4.519575 5.682055 6.120898 5.538600 4.329909 23 C 6.465594 7.653686 8.271216 7.849839 6.699768 24 C 6.586619 7.664827 8.052390 7.457079 6.352343 25 C 7.904736 8.896059 9.168631 8.509470 7.482988 26 C 9.025322 10.058946 10.426017 9.833569 8.790893 27 C 10.261290 11.233791 11.513950 10.875505 9.889413 28 C 10.509050 11.377562 11.490633 10.758968 9.860526 29 C 9.570055 10.369175 10.367514 9.567394 8.718815 30 C 8.236633 9.089726 9.152078 8.372740 7.457705 31 C 11.874042 12.696597 12.751262 11.998022 11.151238 32 H 5.136288 5.423140 5.659822 5.546064 5.200733 33 H 4.471365 5.630563 6.507518 6.390308 5.351055 34 H 1.081396 2.125704 3.397776 3.911226 3.392255 35 H 3.398790 2.132421 1.087767 2.180341 3.360951 36 H 3.965751 4.868939 4.880424 3.948645 2.738867 37 H 7.324552 8.519815 9.214843 8.863930 7.726814 38 H 9.062403 10.167091 10.668853 10.164273 9.073902 39 H 11.137721 12.137871 12.478799 11.881373 10.879675 40 H 9.989645 10.689485 10.550234 9.686290 8.933738 41 H 7.579737 8.358453 8.305922 7.455915 6.589630 42 H 4.112288 5.067098 5.156215 4.244441 2.994939 43 H 4.490643 5.725895 6.193692 5.542703 4.221565 21 22 23 24 25 21 C 0.000000 22 C 1.374208 0.000000 23 C 3.785352 2.426651 0.000000 24 C 3.525547 2.230816 1.418374 0.000000 25 C 4.814483 3.620504 2.565492 1.473757 0.000000 26 C 6.022641 4.735813 3.020874 2.508550 1.402979 27 C 7.229950 6.000047 4.406928 3.780152 2.424104 28 C 7.439642 6.356353 5.225937 4.271146 2.797520 29 C 6.505931 5.581422 4.984009 3.763709 2.423658 30 C 5.137011 4.197279 3.812537 2.485864 1.404034 31 C 8.822449 7.771678 6.629418 5.700977 4.227369 32 H 6.653632 7.841941 9.862624 10.036578 11.386708 33 H 4.697004 5.296545 6.602714 7.218891 8.657430 34 H 3.898352 4.625271 6.273326 6.624570 8.002835 35 H 6.053144 7.127306 9.229975 8.982239 10.042568 36 H 1.083521 2.079283 4.450599 3.858447 4.929906 37 H 4.831303 3.488649 1.079694 2.246504 2.943766 38 H 6.194571 4.841796 2.710974 2.746732 2.168231 39 H 8.155969 6.880597 5.053373 4.652291 3.404782 40 H 6.995043 6.227083 5.928846 4.630005 3.405223 41 H 4.528623 3.826588 4.096988 2.683036 2.152958 42 H 2.700108 3.869459 6.062868 5.870531 7.069122 43 H 2.746356 3.430392 5.140751 5.315707 6.630221 26 27 28 29 30 26 C 0.000000 27 C 1.387320 0.000000 28 C 2.412378 1.401941 0.000000 29 C 2.793962 2.430928 1.403722 0.000000 30 C 2.420569 2.794052 2.412459 1.385583 0.000000 31 C 3.719172 2.451698 1.429849 2.453556 3.719110 32 H 12.495286 13.753974 14.005364 13.032101 11.701016 33 H 9.473836 10.825645 11.411735 10.751489 9.390930 34 H 9.007494 10.295905 10.681934 9.856542 8.506214 35 H 11.299944 12.346136 12.270328 11.127069 9.961733 36 H 6.249973 7.332948 7.338428 6.256597 4.951221 37 H 2.878563 4.209876 5.261560 5.305177 4.321618 38 H 1.082074 2.126960 3.384082 3.875871 3.410130 39 H 2.145791 1.082197 2.158348 3.411838 3.876242 40 H 3.876378 3.411259 2.159334 1.082425 2.145187 41 H 3.399699 3.875636 3.394128 2.140903 1.081600 42 H 8.248914 9.406550 9.543169 8.548997 7.261646 43 H 7.609380 8.864898 9.251462 8.470885 7.149832 31 32 33 34 35 31 C 0.000000 32 H 15.368284 0.000000 33 H 12.826831 4.170757 0.000000 34 H 12.071905 5.356239 4.053085 0.000000 35 H 13.491023 6.286406 7.480594 4.254915 0.000000 36 H 8.660308 6.849627 5.472365 4.530751 5.873085 37 H 6.591524 10.696046 7.206621 7.023779 10.158713 38 H 4.576738 12.470566 9.180935 8.917475 11.570583 39 H 2.675531 14.617032 11.518511 11.103821 13.314522 40 H 2.676596 13.396629 11.397103 10.374831 11.252023 41 H 4.591726 10.989447 9.002421 7.964072 9.097706 42 H 10.868631 4.612635 3.830315 4.590621 6.188756 43 H 10.626173 5.145923 2.740818 4.561630 7.271444 36 37 38 39 40 36 H 0.000000 37 H 5.527625 0.000000 38 H 6.593628 2.207674 0.000000 39 H 8.325821 4.645379 2.445905 0.000000 40 H 6.590591 6.328752 4.958251 4.305873 0.000000 41 H 4.164141 4.814875 4.306131 4.957830 2.469644 42 H 2.681348 7.035151 8.402089 10.322254 8.906139 43 H 3.295440 5.970051 7.550139 9.666903 9.021983 41 42 43 41 H 0.000000 42 H 6.559187 0.000000 43 H 6.678795 1.775984 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): 0.3069140 0.0580084 0.0547677 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 2788.5667863262 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-35447.chk" B after Tr= 0.001967 -0.001147 0.000671 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 3.33D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2324 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1820. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3025 865. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -1755.13452302 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.000000663 -0.000000981 0.000001717 2 9 -0.000013679 -0.000002518 -0.000003378 3 9 0.000007487 0.000014010 0.000001737 4 8 0.000000580 0.000007908 -0.000012774 5 1 -0.000002749 -0.000001066 0.000006215 6 7 0.000001882 -0.000002041 0.000009868 7 7 0.000016311 0.000019149 0.000015764 8 7 -0.000021402 0.000005636 -0.000003943 9 7 -0.000008004 -0.000016841 0.000005844 10 7 -0.000008622 -0.000001212 0.000004123 11 6 -0.000018256 -0.000022147 0.000005251 12 6 0.000012223 -0.000004366 -0.000024344 13 6 -0.000004146 0.000003164 -0.000012054 14 6 0.000048720 -0.000032584 -0.000014486 15 6 -0.000014719 0.000032309 0.000001305 16 6 -0.000017346 -0.000005293 -0.000011039 17 6 0.000020916 -0.000006487 0.000013961 18 6 0.000000017 0.000026190 0.000000200 19 6 0.000007842 -0.000007622 0.000000928 20 6 -0.000021329 -0.000007559 -0.000004336 21 6 -0.000013859 0.000019686 0.000025884 22 6 -0.000004441 0.000008505 -0.000016367 23 6 -0.000004928 -0.000000051 0.000015725 24 6 0.000008445 0.000001424 -0.000026262 25 6 -0.000002390 -0.000014845 0.000005975 26 6 -0.000003783 -0.000001722 0.000007077 27 6 0.000001307 -0.000013258 -0.000001240 28 6 -0.000009489 0.000005492 0.000008034 29 6 0.000001431 -0.000002728 -0.000005074 30 6 0.000003475 0.000008490 0.000009027 31 6 0.000024785 -0.000010558 -0.000006414 32 1 -0.000003266 0.000002764 0.000004827 33 1 -0.000002264 0.000002420 -0.000005775 34 1 0.000002930 0.000010525 0.000000231 35 1 0.000007543 0.000001133 0.000007023 36 1 0.000005138 -0.000007061 -0.000003536 37 1 0.000002556 0.000004401 -0.000001534 38 1 -0.000000813 0.000002641 0.000002065 39 1 0.000000215 -0.000001633 -0.000002871 40 1 0.000004026 -0.000004118 0.000000246 41 1 0.000002771 -0.000003434 0.000001980 42 1 0.000001507 -0.000004744 -0.000001840 43 1 -0.000005963 -0.000000976 0.000002260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048720 RMS 0.000011393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027186 RMS 0.000006380 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= -7.03D-08 DEPred=-8.19D-08 R= 8.59D-01 Trust test= 8.59D-01 RLast= 5.48D-03 DXMaxT set to 4.05D-01 ITU= 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00161 0.00360 0.00706 0.00930 0.01058 Eigenvalues --- 0.01122 0.01456 0.01513 0.01629 0.01708 Eigenvalues --- 0.01758 0.01780 0.01957 0.02044 0.02050 Eigenvalues --- 0.02055 0.02113 0.02118 0.02137 0.02144 Eigenvalues --- 0.02156 0.02157 0.02187 0.02189 0.02192 Eigenvalues --- 0.02281 0.02285 0.02331 0.02386 0.02442 Eigenvalues --- 0.02467 0.02503 0.02918 0.03539 0.04176 Eigenvalues --- 0.04913 0.05462 0.06400 0.06905 0.07255 Eigenvalues --- 0.07775 0.08670 0.09442 0.12070 0.13119 Eigenvalues --- 0.15761 0.15835 0.15946 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16023 0.16054 0.16079 Eigenvalues --- 0.16328 0.17832 0.18878 0.21724 0.22043 Eigenvalues --- 0.22194 0.22995 0.23157 0.23306 0.23667 Eigenvalues --- 0.23868 0.23987 0.24543 0.24889 0.24969 Eigenvalues --- 0.25068 0.25144 0.25400 0.25779 0.26339 Eigenvalues --- 0.26677 0.27447 0.28486 0.32246 0.33051 Eigenvalues --- 0.33981 0.34616 0.35131 0.35164 0.35315 Eigenvalues --- 0.35405 0.35530 0.35545 0.35634 0.35697 Eigenvalues --- 0.35970 0.36094 0.36110 0.36836 0.37462 Eigenvalues --- 0.38849 0.40531 0.41199 0.41405 0.42194 Eigenvalues --- 0.42431 0.43557 0.44056 0.45101 0.45417 Eigenvalues --- 0.45533 0.46063 0.46416 0.47217 0.48111 Eigenvalues --- 0.48253 0.48824 0.50301 0.50900 0.51823 Eigenvalues --- 0.52899 0.53954 0.54230 0.54824 0.56020 Eigenvalues --- 0.60085 0.64246 1.31082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.84170635D-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: 1.60325 -0.56401 0.02699 -0.06623 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00137996 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37619 0.00001 -0.00010 0.00003 -0.00007 3.37611 R2 3.17095 0.00001 0.00006 -0.00000 0.00006 3.17101 R3 2.58976 0.00001 0.00000 0.00002 0.00003 2.58979 R4 2.64675 0.00001 -0.00013 0.00003 -0.00010 2.64665 R5 1.82474 0.00000 -0.00001 0.00000 -0.00001 1.82473 R6 2.68079 -0.00000 -0.00012 0.00000 -0.00012 2.68067 R7 2.57682 -0.00001 -0.00002 -0.00000 -0.00002 2.57679 R8 2.49974 -0.00002 0.00001 -0.00002 -0.00001 2.49973 R9 2.57475 -0.00001 -0.00001 -0.00001 -0.00002 2.57473 R10 2.49543 0.00001 0.00001 0.00000 0.00001 2.49545 R11 2.55084 0.00001 -0.00001 0.00002 0.00001 2.55084 R12 2.74057 -0.00001 -0.00000 -0.00002 -0.00002 2.74055 R13 2.54920 0.00000 0.00002 -0.00000 0.00001 2.54922 R14 2.51483 -0.00000 0.00002 -0.00002 0.00000 2.51483 R15 2.18471 0.00001 -0.00001 0.00001 -0.00000 2.18470 R16 2.03997 -0.00000 0.00001 -0.00001 -0.00000 2.03996 R17 2.03723 -0.00000 0.00001 -0.00001 -0.00000 2.03723 R18 2.95394 -0.00001 0.00003 -0.00006 -0.00002 2.95391 R19 2.05160 -0.00000 -0.00001 -0.00001 -0.00001 2.05158 R20 2.06020 -0.00000 0.00000 -0.00000 0.00000 2.06020 R21 2.95510 0.00002 0.00009 0.00005 0.00014 2.95524 R22 2.81356 0.00003 -0.00005 0.00006 0.00001 2.81357 R23 2.64691 0.00001 0.00004 0.00001 0.00004 2.64696 R24 2.64094 0.00000 -0.00002 -0.00001 -0.00003 2.64091 R25 2.61728 -0.00001 -0.00001 -0.00002 -0.00003 2.61724 R26 2.04354 -0.00001 0.00001 -0.00002 -0.00000 2.04354 R27 2.62842 0.00001 -0.00002 0.00002 0.00000 2.62842 R28 2.63779 -0.00001 -0.00001 -0.00001 -0.00002 2.63778 R29 2.05558 -0.00001 0.00001 -0.00002 -0.00001 2.05557 R30 2.58645 -0.00001 0.00009 -0.00002 0.00006 2.58652 R31 2.59688 0.00000 0.00004 0.00000 0.00004 2.59692 R32 2.04756 -0.00001 -0.00000 -0.00001 -0.00001 2.04755 R33 2.68034 -0.00001 0.00001 -0.00003 -0.00002 2.68032 R34 2.04033 -0.00001 0.00000 -0.00001 -0.00001 2.04032 R35 2.78500 0.00001 -0.00000 0.00002 0.00002 2.78502 R36 2.65125 0.00001 0.00001 0.00000 0.00002 2.65126 R37 2.65324 0.00001 -0.00000 0.00001 0.00001 2.65325 R38 2.62165 -0.00000 -0.00001 -0.00000 -0.00002 2.62164 R39 2.04482 -0.00001 0.00001 -0.00001 -0.00000 2.04482 R40 2.64928 0.00000 -0.00000 0.00001 0.00001 2.64929 R41 2.04506 -0.00000 0.00001 -0.00001 0.00000 2.04506 R42 2.65265 0.00000 -0.00001 0.00001 -0.00001 2.65264 R43 2.70202 -0.00001 0.00002 -0.00002 -0.00000 2.70202 R44 2.61837 -0.00001 0.00000 -0.00001 -0.00000 2.61837 R45 2.04549 -0.00000 0.00001 -0.00001 0.00000 2.04549 R46 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 A1 1.55095 0.00001 0.00002 0.00000 0.00002 1.55097 A2 1.92531 0.00000 0.00007 0.00000 0.00007 1.92538 A3 1.79591 -0.00001 -0.00001 -0.00001 -0.00002 1.79589 A4 1.79291 -0.00001 -0.00000 -0.00003 -0.00004 1.79287 A5 1.90880 0.00000 0.00000 0.00002 0.00002 1.90882 A6 2.11802 -0.00001 0.00004 -0.00004 -0.00001 2.11802 A7 2.25633 0.00001 -0.00004 0.00003 -0.00001 2.25632 A8 1.96705 0.00001 -0.00001 0.00001 0.00000 1.96706 A9 2.00247 0.00001 0.00001 0.00003 0.00003 2.00250 A10 2.15457 -0.00000 -0.00000 0.00001 0.00000 2.15457 A11 2.12612 -0.00001 -0.00000 -0.00004 -0.00004 2.12609 A12 1.92469 0.00000 0.00000 -0.00001 -0.00000 1.92469 A13 2.21321 -0.00000 -0.00006 0.00001 -0.00005 2.21316 A14 2.14528 -0.00000 0.00006 -0.00000 0.00005 2.14534 A15 1.96503 -0.00000 0.00001 -0.00000 0.00001 1.96504 A16 1.87975 -0.00000 0.00005 -0.00002 0.00003 1.87978 A17 1.89908 0.00000 -0.00006 0.00004 -0.00002 1.89906 A18 1.92856 0.00000 -0.00000 0.00002 0.00002 1.92857 A19 1.88124 -0.00001 -0.00003 -0.00003 -0.00006 1.88119 A20 1.90967 0.00000 0.00003 -0.00000 0.00003 1.90970 A21 1.82728 -0.00001 0.00002 -0.00002 0.00001 1.82729 A22 1.96190 0.00000 -0.00001 -0.00001 -0.00002 1.96188 A23 1.94552 0.00000 0.00004 0.00005 0.00009 1.94560 A24 1.95276 0.00001 0.00005 0.00004 0.00009 1.95285 A25 1.91004 0.00001 0.00006 0.00007 0.00013 1.91017 A26 1.86728 -0.00002 -0.00016 -0.00011 -0.00028 1.86701 A27 2.09676 -0.00002 -0.00002 -0.00004 -0.00006 2.09671 A28 2.14526 0.00002 -0.00003 0.00004 0.00001 2.14527 A29 2.04073 -0.00000 0.00005 0.00000 0.00005 2.04078 A30 2.06725 -0.00000 -0.00007 0.00002 -0.00005 2.06720 A31 2.14621 -0.00000 0.00012 -0.00004 0.00008 2.14629 A32 2.06884 0.00000 -0.00005 0.00002 -0.00003 2.06881 A33 2.05395 -0.00000 0.00000 0.00000 0.00001 2.05395 A34 2.08401 0.00000 -0.00005 0.00001 -0.00004 2.08397 A35 2.14484 -0.00000 0.00005 -0.00001 0.00003 2.14488 A36 2.08559 -0.00000 0.00002 -0.00001 0.00001 2.08560 A37 2.06278 0.00000 0.00004 -0.00001 0.00003 2.06281 A38 2.13436 0.00000 -0.00006 0.00002 -0.00004 2.13431 A39 2.03478 0.00000 -0.00003 0.00003 -0.00001 2.03477 A40 2.02764 0.00001 0.00005 0.00002 0.00006 2.02771 A41 2.06352 -0.00001 -0.00002 -0.00001 -0.00003 2.06348 A42 2.19148 0.00000 -0.00002 -0.00001 -0.00003 2.19145 A43 2.23782 0.00000 -0.00001 0.00002 0.00002 2.23783 A44 2.03733 -0.00001 0.00003 -0.00004 -0.00000 2.03732 A45 2.00802 0.00000 -0.00003 0.00002 -0.00001 2.00801 A46 1.95942 -0.00001 0.00002 -0.00002 -0.00000 1.95942 A47 2.19523 0.00001 -0.00000 0.00002 0.00002 2.19525 A48 2.12744 0.00000 -0.00002 -0.00000 -0.00002 2.12741 A49 1.95939 -0.00000 -0.00003 -0.00000 -0.00003 1.95936 A50 2.09653 0.00000 -0.00000 0.00001 0.00001 2.09654 A51 2.22724 -0.00000 0.00003 -0.00001 0.00002 2.22727 A52 1.98790 0.00000 -0.00000 0.00001 0.00001 1.98791 A53 2.11356 0.00001 -0.00002 0.00002 -0.00000 2.11356 A54 2.18168 -0.00001 0.00002 -0.00003 -0.00001 2.18167 A55 2.11826 0.00001 0.00001 0.00003 0.00004 2.11829 A56 2.08522 -0.00000 0.00001 -0.00002 -0.00001 2.08522 A57 2.07970 -0.00000 -0.00002 -0.00001 -0.00003 2.07967 A58 2.10537 0.00000 0.00001 0.00001 0.00002 2.10539 A59 2.11116 0.00000 -0.00000 0.00001 0.00000 2.11116 A60 2.06663 -0.00000 -0.00001 -0.00001 -0.00002 2.06661 A61 2.08981 -0.00000 0.00001 -0.00000 0.00000 2.08982 A62 2.09719 0.00000 0.00001 -0.00000 0.00000 2.09719 A63 2.09618 0.00000 -0.00001 0.00000 -0.00001 2.09618 A64 2.09604 -0.00000 -0.00001 -0.00000 -0.00002 2.09602 A65 2.09335 -0.00000 0.00002 -0.00000 0.00001 2.09336 A66 2.09380 0.00000 -0.00001 0.00001 0.00000 2.09380 A67 2.08986 0.00000 0.00001 -0.00000 0.00001 2.08988 A68 2.09486 0.00000 -0.00001 0.00001 -0.00001 2.09485 A69 2.09846 -0.00000 0.00000 -0.00001 -0.00001 2.09846 A70 2.10558 0.00000 0.00000 0.00001 0.00001 2.10559 A71 2.08509 -0.00000 -0.00000 -0.00001 -0.00001 2.08508 A72 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A73 3.14232 0.00000 -0.00001 0.00004 0.00003 3.14235 A74 3.14182 -0.00002 0.00016 -0.00036 -0.00020 3.14161 D1 -0.00812 -0.00000 0.00007 -0.00013 -0.00007 -0.00818 D2 3.08367 -0.00000 0.00003 -0.00017 -0.00014 3.08353 D3 0.00287 0.00000 -0.00005 0.00015 0.00011 0.00298 D4 3.13857 0.00000 0.00008 0.00009 0.00016 3.13874 D5 -2.81229 -0.00000 0.00050 -0.00037 0.00013 -2.81216 D6 -0.68882 0.00000 0.00057 -0.00034 0.00023 -0.68859 D7 1.40761 -0.00001 0.00039 -0.00046 -0.00007 1.40754 D8 0.00194 0.00001 -0.00007 0.00034 0.00027 0.00221 D9 3.13597 -0.00000 0.00003 -0.00009 -0.00007 3.13590 D10 -0.00225 -0.00000 -0.00001 -0.00001 -0.00003 -0.00228 D11 -3.14056 -0.00000 0.00002 -0.00014 -0.00011 -3.14067 D12 -0.00065 0.00001 -0.00012 0.00047 0.00034 -0.00031 D13 -3.13431 0.00000 -0.00005 0.00025 0.00020 -3.13411 D14 -0.00082 -0.00001 0.00012 -0.00050 -0.00038 -0.00120 D15 -3.13499 -0.00000 0.00003 -0.00008 -0.00005 -3.13504 D16 0.00193 -0.00000 0.00009 -0.00030 -0.00021 0.00172 D17 3.14039 -0.00000 0.00005 -0.00018 -0.00012 3.14026 D18 3.13477 -0.00000 0.00001 -0.00005 -0.00004 3.13473 D19 -0.00996 0.00000 -0.00002 0.00006 0.00004 -0.00992 D20 1.75674 0.00001 -0.00048 0.00026 -0.00023 1.75651 D21 -0.37373 0.00000 -0.00052 0.00025 -0.00027 -0.37400 D22 -2.44215 0.00000 -0.00055 0.00024 -0.00031 -2.44246 D23 -1.37519 0.00000 -0.00040 -0.00001 -0.00041 -1.37559 D24 2.77753 -0.00000 -0.00043 -0.00002 -0.00045 2.77708 D25 0.70911 -0.00000 -0.00047 -0.00002 -0.00049 0.70862 D26 0.01140 0.00000 -0.00007 0.00007 0.00000 0.01141 D27 -3.08260 0.00000 -0.00003 0.00011 0.00007 -3.08253 D28 -0.00935 0.00000 0.00004 0.00004 0.00008 -0.00928 D29 3.14148 0.00000 -0.00002 0.00003 0.00001 3.14149 D30 1.14392 -0.00000 -0.00010 0.00006 -0.00003 1.14389 D31 -0.98553 -0.00000 -0.00013 0.00007 -0.00006 -0.98560 D32 -3.05201 0.00000 -0.00001 0.00014 0.00014 -3.05187 D33 -3.03663 -0.00000 -0.00003 0.00005 0.00002 -3.03661 D34 1.11710 -0.00000 -0.00006 0.00005 -0.00001 1.11708 D35 -0.94938 0.00000 0.00006 0.00013 0.00019 -0.94919 D36 -0.95071 -0.00000 -0.00001 0.00004 0.00003 -0.95068 D37 -3.08016 -0.00000 -0.00004 0.00004 -0.00000 -3.08017 D38 1.13655 0.00000 0.00008 0.00012 0.00020 1.13675 D39 -0.02494 0.00000 0.00019 0.00019 0.00037 -0.02457 D40 -3.13393 0.00000 0.00011 0.00020 0.00030 -3.13362 D41 2.02536 -0.00000 0.00024 0.00018 0.00043 2.02579 D42 -1.08362 -0.00000 0.00017 0.00019 0.00036 -1.08326 D43 -2.16610 0.00001 0.00025 0.00021 0.00047 -2.16563 D44 1.00810 0.00001 0.00017 0.00022 0.00040 1.00850 D45 0.11136 -0.00000 -0.00059 -0.00001 -0.00060 0.11076 D46 -3.03749 0.00000 -0.00047 0.00009 -0.00038 -3.03786 D47 -1.90155 0.00000 -0.00068 -0.00006 -0.00074 -1.90229 D48 1.23278 0.00000 -0.00056 0.00004 -0.00051 1.23227 D49 2.26269 -0.00001 -0.00069 -0.00008 -0.00076 2.26193 D50 -0.88616 -0.00000 -0.00056 0.00003 -0.00053 -0.88669 D51 -3.12542 0.00000 -0.00003 0.00008 0.00005 -3.12537 D52 -0.02965 0.00000 -0.00012 0.00005 -0.00006 -0.02972 D53 -0.01453 0.00000 0.00004 0.00007 0.00011 -0.01441 D54 3.08124 0.00000 -0.00004 0.00005 0.00000 3.08124 D55 0.05022 0.00000 0.00003 -0.00002 0.00000 0.05023 D56 -3.12762 -0.00000 0.00007 -0.00017 -0.00011 -3.12772 D57 -3.05974 0.00000 -0.00005 -0.00002 -0.00006 -3.05980 D58 0.04560 -0.00000 -0.00001 -0.00016 -0.00017 0.04543 D59 3.13653 0.00000 -0.00000 0.00006 0.00005 3.13659 D60 -0.03525 0.00000 -0.00005 0.00004 -0.00001 -0.03525 D61 0.03871 0.00000 0.00007 0.00008 0.00016 0.03886 D62 -3.13308 0.00000 0.00003 0.00007 0.00010 -3.13298 D63 -3.11486 -0.00000 -0.00003 -0.00009 -0.00012 -3.11498 D64 0.05847 -0.00000 0.00003 -0.00006 -0.00003 0.05844 D65 0.05742 -0.00000 0.00001 -0.00008 -0.00006 0.05735 D66 -3.05243 -0.00000 0.00007 -0.00004 0.00003 -3.05241 D67 -0.02691 -0.00000 0.00002 -0.00000 0.00002 -0.02689 D68 3.08159 -0.00000 -0.00004 -0.00004 -0.00007 3.08152 D69 3.08025 -0.00000 0.00002 -0.00002 -0.00000 3.08025 D70 -0.02442 0.00000 -0.00002 0.00013 0.00011 -0.02431 D71 0.05531 0.00001 0.00032 0.00020 0.00052 0.05583 D72 -3.14057 0.00000 0.00028 0.00016 0.00044 -3.14013 D73 -3.07912 0.00000 0.00020 0.00010 0.00030 -3.07883 D74 0.00818 0.00000 0.00016 0.00006 0.00022 0.00840 D75 0.00296 -0.00000 0.00002 -0.00015 -0.00013 0.00283 D76 3.13490 -0.00000 0.00008 -0.00014 -0.00006 3.13484 D77 -3.13219 -0.00000 -0.00012 -0.00008 -0.00019 -3.13239 D78 -0.00026 -0.00000 -0.00006 -0.00007 -0.00012 -0.00038 D79 -3.03678 -0.00000 -0.00147 -0.00011 -0.00158 -3.03836 D80 0.10312 -0.00000 -0.00142 -0.00011 -0.00153 0.10159 D81 0.11513 -0.00000 -0.00153 -0.00013 -0.00166 0.11347 D82 -3.02816 -0.00000 -0.00148 -0.00012 -0.00160 -3.02976 D83 3.14107 0.00000 0.00008 0.00003 0.00011 3.14117 D84 0.00678 0.00000 0.00001 0.00002 0.00003 0.00681 D85 0.00116 0.00000 0.00003 0.00002 0.00005 0.00122 D86 -3.13312 0.00000 -0.00004 0.00002 -0.00002 -3.13315 D87 3.14079 -0.00000 -0.00006 -0.00002 -0.00008 3.14071 D88 0.00194 -0.00000 -0.00008 -0.00002 -0.00010 0.00184 D89 -0.00246 -0.00000 -0.00001 -0.00002 -0.00003 -0.00249 D90 -3.14131 -0.00000 -0.00003 -0.00001 -0.00005 -3.14135 D91 0.00058 -0.00000 -0.00001 -0.00002 -0.00003 0.00055 D92 -3.13926 -0.00000 -0.00003 -0.00001 -0.00005 -3.13931 D93 3.13505 -0.00000 0.00006 -0.00001 0.00005 3.13510 D94 -0.00479 -0.00000 0.00004 -0.00001 0.00003 -0.00476 D95 -0.00107 0.00000 -0.00003 0.00001 -0.00002 -0.00109 D96 3.14066 0.00000 -0.00005 0.00001 -0.00004 3.14062 D97 3.13877 0.00000 -0.00000 0.00000 -0.00000 3.13877 D98 -0.00269 0.00000 -0.00002 0.00001 -0.00002 -0.00271 D99 -0.00021 -0.00000 0.00004 -0.00000 0.00004 -0.00017 D100 3.14111 0.00000 0.00005 0.00001 0.00006 3.14117 D101 3.14125 -0.00000 0.00007 -0.00001 0.00006 3.14131 D102 -0.00061 -0.00000 0.00007 0.00000 0.00008 -0.00053 D103 0.00198 0.00000 -0.00002 0.00001 -0.00001 0.00197 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13934 -0.00000 -0.00003 -0.00000 -0.00003 -3.13937 D106 -0.00050 -0.00000 -0.00001 -0.00001 -0.00002 -0.00052 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007752 0.001800 NO RMS Displacement 0.001380 0.001200 NO Predicted change in Energy=-4.402790D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108499 5.352247 7.709349 2 9 0 -0.402126 7.460958 1.398619 3 9 0 2.906500 10.178450 4.789232 4 8 0 2.649229 5.927474 5.019563 5 1 0 1.716707 5.726780 4.869507 6 7 0 5.329013 6.026994 1.714819 7 7 0 4.963333 8.100300 2.538048 8 7 0 4.768512 7.161433 3.506007 9 7 0 1.847643 7.739514 8.744179 10 7 0 0.003893 9.111116 16.005927 11 6 0 5.295359 7.371205 1.488292 12 6 0 4.991264 5.933993 2.990386 13 6 0 4.372454 7.534520 4.850303 14 6 0 2.843709 7.330069 5.104377 15 6 0 1.970840 8.116414 4.072208 16 6 0 1.142038 7.423993 3.180227 17 6 0 0.398868 8.154436 2.267902 18 6 0 0.408790 9.544676 2.226224 19 6 0 1.247689 10.252148 3.088854 20 6 0 1.997838 9.509136 3.959843 21 6 0 2.492085 7.848416 6.455092 22 6 0 2.145880 7.133470 7.576476 23 6 0 1.707340 5.514967 9.330571 24 6 0 1.608771 6.873519 9.726015 25 6 0 1.264607 7.336333 11.082240 26 6 0 1.131858 6.435493 12.149591 27 6 0 0.807833 6.888060 13.420349 28 6 0 0.610267 8.258337 13.641148 29 6 0 0.741282 9.168260 12.580349 30 6 0 1.066656 8.706708 11.315067 31 6 0 0.274988 8.729412 14.948872 32 1 0 5.526630 7.819746 0.534011 33 1 0 4.899447 5.029597 3.569899 34 1 0 1.087729 6.344557 3.144415 35 1 0 -0.267527 10.042886 1.535132 36 1 0 2.513876 8.923865 6.585256 37 1 0 1.551242 4.638046 9.940794 38 1 0 1.285583 5.374235 12.004735 39 1 0 0.709430 6.186709 14.238627 40 1 0 0.588123 10.225963 12.751966 41 1 0 1.167524 9.405593 10.495773 42 1 0 4.646785 8.574408 4.998676 43 1 0 4.914539 6.911564 5.562083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.111625 0.000000 3 F 5.697027 5.461504 0.000000 4 O 2.803253 4.977305 4.264977 0.000000 5 H 2.891103 4.420847 4.608625 0.965605 0.000000 6 N 6.838230 5.916265 5.705714 4.255876 4.805304 7 N 6.514923 5.522247 3.690135 4.029164 4.648643 8 N 5.293100 5.591628 3.770430 2.881817 3.637428 9 N 2.614950 7.687412 4.765626 4.218861 4.368218 10 N 9.348351 14.705826 11.635230 11.740254 11.764664 11 C 7.275563 5.698897 4.948078 4.642870 5.190713 12 C 5.560339 5.827006 5.059397 3.098827 3.781105 13 C 4.249935 5.892040 3.023759 2.362361 3.212676 14 C 3.352342 4.928003 2.866449 1.418551 1.973787 15 C 4.570379 3.634373 2.375200 2.479748 2.531921 16 C 5.073374 2.357951 3.645444 2.809688 2.462609 17 C 6.354875 1.370458 4.091694 4.194653 3.794544 18 C 7.108455 2.384197 3.634451 5.089838 4.824305 19 C 6.789624 3.656436 2.376630 4.939104 4.885659 20 C 5.599175 4.063831 1.400548 3.791519 3.900352 21 C 2.819780 5.839050 2.894113 2.403218 2.759825 22 C 1.786563 6.690702 4.197520 2.871514 3.080690 23 C 1.678024 8.435199 6.618898 4.431941 4.466099 24 C 2.575060 8.586868 6.080995 4.912051 4.991225 25 C 4.003142 9.826802 7.097563 6.376372 6.433748 26 C 4.673649 10.908166 8.445945 7.307380 7.337844 27 C 6.055243 12.096040 9.472447 8.653708 8.677068 28 C 6.773204 12.310170 9.344300 9.160896 9.196450 29 C 6.337024 11.368964 8.149243 8.444432 8.500136 30 C 5.033790 10.101740 6.938125 7.061306 7.130763 31 C 8.196200 13.626328 10.594473 10.586740 10.615458 32 H 8.322118 6.002202 5.525891 5.655113 6.139426 33 H 5.002853 6.223556 5.654140 2.823330 3.507831 34 H 4.781765 2.552219 4.551053 2.475564 1.937319 35 H 8.109781 2.589036 4.547746 6.130688 5.803793 36 H 3.766214 6.127346 2.225722 3.383500 3.714920 37 H 2.408312 9.206152 7.685792 5.204490 5.189477 38 H 4.373558 10.940405 8.818806 7.138503 7.156929 39 H 6.729427 12.950871 10.490576 9.424498 9.434328 40 H 7.175836 11.727076 8.293507 9.083788 9.146010 41 H 5.007914 9.434172 6.015477 6.654445 6.744638 42 H 4.916601 6.300133 2.376006 3.316161 4.087913 43 H 3.862135 6.775190 3.911785 2.528714 3.479872 6 7 8 9 10 6 N 0.000000 7 N 2.260536 0.000000 8 N 2.193050 1.362487 0.000000 9 N 8.028983 6.953686 6.025288 0.000000 10 N 15.559707 14.387549 13.518537 7.616672 0.000000 11 C 1.363580 1.320534 2.095888 8.041784 15.549554 12 C 1.322798 2.213204 1.349849 6.800617 14.295883 13 C 3.608171 2.452706 1.450236 4.645316 12.083788 14 C 4.400436 3.416446 2.507606 3.795781 11.405283 15 C 4.604377 3.362875 3.009908 4.688768 12.135566 16 C 4.650784 3.933457 3.650533 5.617383 12.986159 17 C 5.397985 4.572773 4.648952 6.649305 13.776958 18 C 6.069943 4.788248 5.130777 6.914669 13.792467 19 C 6.033001 4.328954 4.703481 6.217392 13.026886 20 C 5.316218 3.577776 3.659824 5.103331 12.216480 21 C 5.816866 4.638292 3.788294 2.380563 9.950073 22 C 6.761335 5.853081 4.842282 1.348987 8.919352 23 C 8.448571 7.963906 6.782858 2.304810 7.771384 24 C 8.873334 8.026515 6.982503 1.330793 6.857097 25 C 10.294773 9.341705 8.349087 2.443157 5.383488 26 C 11.254664 10.480150 9.405519 3.716135 4.827276 27 C 12.577835 11.711626 10.679695 4.865465 3.503358 28 C 13.018555 11.926986 11.009781 5.077459 2.585943 29 C 12.205513 10.945961 10.128653 4.240466 3.504511 30 C 10.840355 9.622260 8.779124 2.855673 4.826715 31 C 14.421733 13.281752 12.393122 6.476987 1.156095 32 H 2.155764 2.100518 3.137018 8.997124 16.478727 33 H 2.149570 3.240064 2.136809 6.590169 13.974263 34 H 4.486990 4.297746 3.787637 5.820716 13.200267 35 H 6.890642 5.669337 6.127709 7.858105 14.503302 36 H 6.327560 4.801874 4.203727 2.550980 9.751109 37 H 9.157914 8.856084 7.623962 3.337492 7.693406 38 H 11.075097 10.515485 9.356989 4.067147 5.622860 39 H 13.349600 12.596074 11.515874 5.822001 3.489025 40 H 12.725014 11.313047 10.599752 4.881718 3.488907 41 H 10.287763 8.912763 8.176808 2.511267 5.639375 42 H 4.211706 2.525801 2.058975 4.749845 11.958431 43 H 3.969344 3.249656 2.076344 4.496342 11.748462 11 12 13 14 15 11 C 0.000000 12 C 2.101033 0.000000 13 C 3.490207 2.530593 0.000000 14 C 4.369022 3.321141 1.563142 0.000000 15 C 4.276025 3.880240 2.590711 1.563845 0.000000 16 C 4.485031 4.131910 3.638263 2.570381 1.400711 17 C 5.019648 5.151936 4.779380 3.834373 2.393336 18 C 5.398802 5.883879 5.161119 4.372308 2.808485 19 C 5.219699 5.715812 4.500262 3.892063 2.459937 20 C 4.642517 4.762572 3.214161 2.602650 1.397508 21 C 5.723215 4.681357 2.491921 1.488878 2.453907 22 C 6.858697 5.528759 3.542668 2.576216 3.643722 23 C 8.821612 7.152460 5.590548 4.737789 5.872592 24 C 9.038733 7.595568 5.643353 4.805523 5.800122 25 C 10.406346 9.018461 6.966709 6.182916 7.088571 26 C 11.483624 9.951762 8.061572 7.305187 8.292980 27 C 12.757167 11.278096 9.304307 8.572955 9.499957 28 C 13.054846 11.748806 9.589418 8.872791 9.666226 29 C 12.124469 10.976803 8.695293 7.980558 8.660638 30 C 10.781048 9.612013 7.354964 6.604977 7.322909 31 C 14.430387 13.155342 10.963490 10.269887 11.025131 32 H 1.079503 3.142683 4.477036 5.322226 5.024987 33 H 3.158000 1.078053 2.862131 3.445700 4.284565 34 H 4.636905 3.928087 3.887863 2.810009 2.186358 35 H 6.171367 6.830494 6.229902 5.456984 3.893370 36 H 6.010528 5.291491 2.897353 2.200450 2.694861 37 H 9.640195 7.862659 6.500915 5.684047 6.834868 38 H 11.430738 9.762371 8.085883 7.339481 8.421051 39 H 13.601648 12.038309 10.167348 9.449706 10.424538 40 H 12.537068 11.536771 9.165223 8.482894 9.038821 41 H 10.114963 9.110643 6.756022 6.015359 6.600718 42 H 3.767114 3.335219 1.085652 2.193316 2.868586 43 H 4.117289 2.752300 1.090212 2.161708 3.512373 16 17 18 19 20 16 C 0.000000 17 C 1.384986 0.000000 18 C 2.438251 1.390900 0.000000 19 C 2.831602 2.407250 1.395851 0.000000 20 C 2.384956 2.693433 2.351972 1.368726 0.000000 21 C 3.567563 4.691244 5.010064 4.319492 3.037851 22 C 4.518750 5.681142 6.120179 5.538199 4.329635 23 C 6.464570 7.652462 8.270219 7.849279 6.699439 24 C 6.585454 7.663423 8.051205 7.456368 6.351896 25 C 7.903450 8.894456 9.167237 8.508613 7.482462 26 C 9.023676 10.056830 10.424158 9.832458 8.790289 27 C 10.259581 11.231564 11.511963 10.874298 9.888747 28 C 10.507606 11.375685 11.488941 10.757904 9.859895 29 C 9.568979 10.367817 10.366299 9.566595 8.718271 30 C 8.235694 9.088571 9.151068 8.372081 7.457232 31 C 11.872527 12.694603 12.749445 11.996871 11.150558 32 H 5.136509 5.423315 5.659616 5.545551 5.200263 33 H 4.472482 5.631610 6.508256 6.390757 5.351417 34 H 1.081394 2.125668 3.397763 3.911258 3.392312 35 H 3.398796 2.132435 1.087762 2.180303 3.360950 36 H 3.965574 4.868760 4.880364 3.948720 2.738911 37 H 7.323539 8.518582 9.213838 8.863373 7.726496 38 H 9.060576 10.164727 10.666800 10.163090 9.073312 39 H 11.135808 12.135347 12.476544 11.880023 10.878967 40 H 9.988796 10.688434 10.549292 9.685631 8.933228 41 H 7.579222 8.357875 8.305448 7.455571 6.589273 42 H 4.112598 5.067376 5.156405 4.244536 2.994964 43 H 4.490834 5.726050 6.193788 5.542757 4.221576 21 22 23 24 25 21 C 0.000000 22 C 1.374229 0.000000 23 C 3.785391 2.426668 0.000000 24 C 3.525564 2.230824 1.418363 0.000000 25 C 4.814502 3.620522 2.565489 1.473769 0.000000 26 C 6.022781 4.735905 3.020832 2.508593 1.402988 27 C 7.230061 6.000121 4.406902 3.780188 2.424117 28 C 7.439669 6.356389 5.225967 4.271183 2.797546 29 C 6.505848 5.581398 4.984062 3.763721 2.423666 30 C 5.136912 4.197245 3.812599 2.485872 1.404037 31 C 8.822469 7.771711 6.629450 5.701014 4.227394 32 H 6.653457 7.841987 9.862983 10.036827 11.386995 33 H 4.697390 5.297270 6.603822 7.219858 8.658427 34 H 3.897999 4.624417 6.272213 6.623348 8.001498 35 H 6.052864 7.126504 9.228814 8.980865 10.040923 36 H 1.083516 2.079291 4.450600 3.858432 4.929888 37 H 4.831333 3.488659 1.079690 2.246504 2.943775 38 H 6.194816 4.841952 2.710874 2.746792 2.168240 39 H 8.156135 6.880698 5.053323 4.652332 3.404796 40 H 6.994885 6.227023 5.928918 4.630009 3.405227 41 H 4.528395 3.826489 4.097080 2.683025 2.152953 42 H 2.700175 3.869868 6.063483 5.871139 7.069774 43 H 2.746533 3.431107 5.141800 5.316754 6.631333 26 27 28 29 30 26 C 0.000000 27 C 1.387312 0.000000 28 C 2.412377 1.401944 0.000000 29 C 2.793943 2.430914 1.403717 0.000000 30 C 2.420558 2.794044 2.412464 1.385582 0.000000 31 C 3.719175 2.451711 1.429848 2.453553 3.719112 32 H 12.496075 13.754737 14.005714 13.031972 11.700822 33 H 9.475357 10.827121 11.412795 10.752073 9.391435 34 H 9.005744 10.294103 10.680447 9.855464 8.505278 35 H 11.297713 12.343731 12.268283 11.125622 9.960549 36 H 6.250104 7.333047 7.338411 6.256433 4.951032 37 H 2.878452 4.209813 5.261613 5.305292 4.321743 38 H 1.082073 2.126940 3.384073 3.875851 3.410124 39 H 2.145788 1.082199 2.158346 3.411825 3.876237 40 H 3.876360 3.411247 2.159325 1.082426 2.145182 41 H 3.399688 3.875628 3.394130 2.140903 1.081599 42 H 8.250167 9.407757 9.543883 8.549115 7.261654 43 H 7.611215 8.866675 9.252667 8.471411 7.150215 31 32 33 34 35 31 C 0.000000 32 H 15.368652 0.000000 33 H 12.827910 4.170720 0.000000 34 H 12.070348 5.356699 4.054547 0.000000 35 H 13.488809 6.286243 7.481375 4.254897 0.000000 36 H 8.660284 6.849331 5.472536 4.530575 5.873003 37 H 6.591582 10.696471 7.207780 7.022663 10.157528 38 H 4.576730 12.471748 9.182877 8.915489 11.568104 39 H 2.675542 14.618096 11.520282 11.101782 13.311774 40 H 2.676587 13.396162 11.397372 10.374004 11.250911 41 H 4.591724 10.988786 9.002462 7.963590 9.097175 42 H 10.869362 4.612686 3.830265 4.591012 6.188944 43 H 10.627409 5.145965 2.740588 4.561917 7.271542 36 37 38 39 40 36 H 0.000000 37 H 5.527617 0.000000 38 H 6.593886 2.207351 0.000000 39 H 8.325992 4.645253 2.445882 0.000000 40 H 6.590318 6.328910 4.958232 4.305862 0.000000 41 H 4.163757 4.815054 4.306129 4.957824 2.469639 42 H 2.681167 7.035756 8.403787 10.323786 8.905833 43 H 3.295364 5.971077 7.552514 9.669063 9.022058 41 42 43 41 H 0.000000 42 H 6.558521 0.000000 43 H 6.678443 1.775999 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): 0.3068716 0.0580115 0.0547716 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 2788.5695918224 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-35447.chk" B after Tr= 0.001454 -0.000811 0.000471 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 4.00D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2165 394. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1726 223. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -1755.13452304 A.U. after 12 cycles NFock= 12 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 0.000002801 -0.000010905 0.000011676 2 9 -0.000005756 -0.000001135 0.000000288 3 9 0.000017284 0.000013041 0.000015594 4 8 -0.000000728 -0.000018111 -0.000005954 5 1 -0.000002220 0.000001035 0.000006477 6 7 -0.000018551 -0.000001496 0.000003238 7 7 -0.000032327 -0.000000087 -0.000006862 8 7 0.000007658 0.000001140 0.000015539 9 7 0.000000497 -0.000016790 -0.000005813 10 7 -0.000003040 0.000000329 0.000011100 11 6 0.000034813 0.000000838 0.000003453 12 6 -0.000003853 -0.000004996 -0.000024095 13 6 -0.000009372 -0.000001299 -0.000002405 14 6 0.000039483 0.000001732 -0.000019853 15 6 -0.000007459 0.000004530 0.000009958 16 6 -0.000007119 0.000012369 -0.000008550 17 6 0.000004600 -0.000014656 -0.000001458 18 6 0.000001571 0.000035789 0.000008280 19 6 0.000015221 -0.000019078 0.000012845 20 6 -0.000034835 0.000006556 -0.000034009 21 6 -0.000013565 0.000003723 0.000023332 22 6 -0.000005800 0.000025068 -0.000008465 23 6 -0.000008558 0.000005567 -0.000004085 24 6 0.000009572 -0.000004313 -0.000012095 25 6 -0.000002224 -0.000010753 0.000009354 26 6 -0.000000021 -0.000005886 -0.000002426 27 6 0.000000246 -0.000009648 0.000006340 28 6 -0.000003237 0.000001461 0.000008429 29 6 0.000001653 0.000003883 -0.000003918 30 6 0.000001984 0.000004207 0.000005220 31 6 0.000013389 -0.000012185 -0.000015955 32 1 -0.000003264 0.000001672 0.000002331 33 1 -0.000002819 0.000005257 -0.000000235 34 1 0.000001645 0.000009449 0.000002570 35 1 0.000004145 -0.000001639 0.000003940 36 1 0.000002614 -0.000002444 -0.000005235 37 1 0.000000940 0.000002389 -0.000002107 38 1 -0.000001518 0.000003009 0.000001993 39 1 0.000000779 -0.000001390 -0.000004305 40 1 0.000004134 -0.000005283 -0.000000167 41 1 0.000001935 -0.000002633 0.000002640 42 1 0.000003745 -0.000001405 -0.000000824 43 1 -0.000004441 0.000003089 0.000004220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039483 RMS 0.000011178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025459 RMS 0.000005423 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= -1.43D-08 DEPred=-4.40D-08 R= 3.25D-01 Trust test= 3.25D-01 RLast= 3.99D-03 DXMaxT set to 4.05D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00373 0.00629 0.00884 0.01049 Eigenvalues --- 0.01121 0.01449 0.01512 0.01626 0.01721 Eigenvalues --- 0.01758 0.01778 0.01938 0.02033 0.02047 Eigenvalues --- 0.02052 0.02113 0.02118 0.02145 0.02153 Eigenvalues --- 0.02157 0.02161 0.02186 0.02190 0.02192 Eigenvalues --- 0.02279 0.02286 0.02332 0.02390 0.02441 Eigenvalues --- 0.02470 0.02505 0.03373 0.04047 0.04600 Eigenvalues --- 0.05160 0.05473 0.06322 0.06872 0.07397 Eigenvalues --- 0.07726 0.08668 0.09435 0.12048 0.13097 Eigenvalues --- 0.15781 0.15847 0.15964 0.16000 0.16001 Eigenvalues --- 0.16003 0.16012 0.16022 0.16064 0.16137 Eigenvalues --- 0.16371 0.17709 0.18790 0.21727 0.22048 Eigenvalues --- 0.22245 0.22997 0.23301 0.23600 0.23762 Eigenvalues --- 0.23874 0.23981 0.24575 0.24867 0.24968 Eigenvalues --- 0.25084 0.25184 0.25414 0.25779 0.26415 Eigenvalues --- 0.26715 0.27601 0.28494 0.32526 0.33055 Eigenvalues --- 0.34154 0.34622 0.35093 0.35164 0.35296 Eigenvalues --- 0.35394 0.35531 0.35544 0.35647 0.35699 Eigenvalues --- 0.35964 0.36090 0.36140 0.36642 0.37154 Eigenvalues --- 0.38653 0.40894 0.41387 0.41636 0.42167 Eigenvalues --- 0.42287 0.43704 0.44667 0.45100 0.45489 Eigenvalues --- 0.45702 0.46096 0.46419 0.47493 0.48148 Eigenvalues --- 0.48309 0.48812 0.49997 0.51054 0.52032 Eigenvalues --- 0.52854 0.53703 0.54231 0.54814 0.57689 Eigenvalues --- 0.59469 0.63898 1.31424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.51112706D-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: 1.11034 -0.00329 -0.10705 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046431 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37611 0.00001 -0.00002 0.00003 0.00001 3.37612 R2 3.17101 -0.00001 0.00002 -0.00000 0.00001 3.17102 R3 2.58979 0.00001 0.00000 0.00001 0.00002 2.58981 R4 2.64665 0.00002 -0.00003 0.00003 -0.00000 2.64665 R5 1.82473 -0.00000 -0.00000 -0.00000 -0.00000 1.82473 R6 2.68067 0.00002 -0.00003 0.00001 -0.00002 2.68065 R7 2.57679 -0.00000 -0.00001 -0.00000 -0.00001 2.57678 R8 2.49973 -0.00001 0.00000 -0.00002 -0.00002 2.49971 R9 2.57473 -0.00000 -0.00000 -0.00000 -0.00001 2.57472 R10 2.49545 0.00000 0.00000 0.00000 0.00001 2.49545 R11 2.55084 0.00001 -0.00000 0.00001 0.00001 2.55086 R12 2.74055 -0.00000 -0.00000 -0.00001 -0.00001 2.74054 R13 2.54922 -0.00001 0.00000 -0.00001 -0.00000 2.54921 R14 2.51483 -0.00000 0.00000 -0.00001 -0.00001 2.51483 R15 2.18470 0.00001 -0.00000 0.00000 0.00000 2.18471 R16 2.03996 -0.00000 0.00000 -0.00001 -0.00000 2.03996 R17 2.03723 -0.00000 0.00000 -0.00000 -0.00000 2.03722 R18 2.95391 -0.00002 0.00000 -0.00006 -0.00006 2.95385 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06020 -0.00000 0.00000 -0.00000 0.00000 2.06020 R21 2.95524 0.00001 0.00003 0.00004 0.00007 2.95531 R22 2.81357 0.00002 -0.00001 0.00004 0.00003 2.81360 R23 2.64696 -0.00000 0.00001 0.00000 0.00002 2.64697 R24 2.64091 0.00000 -0.00001 -0.00001 -0.00002 2.64089 R25 2.61724 -0.00001 -0.00001 -0.00001 -0.00002 2.61722 R26 2.04354 -0.00001 0.00000 -0.00001 -0.00001 2.04353 R27 2.62842 0.00002 -0.00000 0.00002 0.00002 2.62844 R28 2.63778 -0.00001 -0.00000 -0.00002 -0.00002 2.63775 R29 2.05557 -0.00001 -0.00000 -0.00001 -0.00001 2.05556 R30 2.58652 -0.00003 0.00002 -0.00003 -0.00001 2.58651 R31 2.59692 -0.00000 0.00001 -0.00000 0.00001 2.59692 R32 2.04755 -0.00000 -0.00000 -0.00000 -0.00001 2.04754 R33 2.68032 -0.00001 -0.00000 -0.00002 -0.00002 2.68029 R34 2.04032 -0.00000 -0.00000 -0.00001 -0.00001 2.04031 R35 2.78502 0.00001 0.00000 0.00002 0.00002 2.78504 R36 2.65126 0.00000 0.00000 -0.00000 0.00000 2.65127 R37 2.65325 0.00000 0.00000 0.00001 0.00001 2.65325 R38 2.62164 0.00000 -0.00000 -0.00000 -0.00001 2.62163 R39 2.04482 -0.00001 0.00000 -0.00001 -0.00001 2.04482 R40 2.64929 0.00000 0.00000 0.00001 0.00001 2.64930 R41 2.04506 -0.00000 0.00000 -0.00001 -0.00000 2.04506 R42 2.65264 0.00000 -0.00000 0.00000 0.00000 2.65264 R43 2.70202 -0.00001 0.00000 -0.00001 -0.00001 2.70201 R44 2.61837 -0.00000 0.00000 -0.00001 -0.00001 2.61836 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 1.55097 0.00000 0.00001 -0.00000 0.00000 1.55097 A2 1.92538 0.00000 0.00002 -0.00000 0.00002 1.92540 A3 1.79589 -0.00000 -0.00000 -0.00000 -0.00001 1.79589 A4 1.79287 0.00000 -0.00000 -0.00001 -0.00002 1.79286 A5 1.90882 -0.00000 0.00000 0.00000 0.00000 1.90882 A6 2.11802 -0.00000 0.00000 -0.00003 -0.00002 2.11799 A7 2.25632 0.00001 -0.00001 0.00003 0.00002 2.25634 A8 1.96706 0.00001 0.00000 0.00000 0.00001 1.96706 A9 2.00250 0.00000 0.00001 0.00001 0.00002 2.00252 A10 2.15457 0.00000 -0.00000 0.00001 0.00001 2.15457 A11 2.12609 -0.00000 -0.00000 -0.00002 -0.00002 2.12606 A12 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A13 2.21316 0.00000 -0.00002 0.00001 -0.00000 2.21316 A14 2.14534 -0.00001 0.00001 -0.00002 -0.00000 2.14533 A15 1.96504 -0.00001 0.00000 -0.00001 -0.00001 1.96503 A16 1.87978 -0.00000 0.00001 -0.00001 0.00001 1.87979 A17 1.89906 0.00001 -0.00001 0.00003 0.00002 1.89908 A18 1.92857 0.00001 0.00000 0.00002 0.00003 1.92860 A19 1.88119 -0.00000 -0.00001 -0.00003 -0.00004 1.88114 A20 1.90970 -0.00000 0.00001 -0.00001 0.00000 1.90970 A21 1.82729 -0.00001 0.00000 -0.00001 -0.00001 1.82728 A22 1.96188 0.00001 -0.00000 0.00003 0.00002 1.96190 A23 1.94560 -0.00000 0.00002 0.00002 0.00004 1.94564 A24 1.95285 0.00000 0.00002 0.00002 0.00004 1.95289 A25 1.91017 0.00001 0.00003 0.00006 0.00008 1.91025 A26 1.86701 -0.00001 -0.00006 -0.00010 -0.00016 1.86685 A27 2.09671 0.00000 -0.00001 0.00000 -0.00001 2.09670 A28 2.14527 0.00000 -0.00000 0.00000 0.00000 2.14527 A29 2.04078 -0.00001 0.00001 -0.00001 0.00001 2.04079 A30 2.06720 0.00001 -0.00002 0.00001 -0.00000 2.06720 A31 2.14629 -0.00001 0.00003 -0.00003 -0.00001 2.14628 A32 2.06881 0.00000 -0.00001 0.00002 0.00001 2.06882 A33 2.05395 -0.00000 0.00000 -0.00000 0.00000 2.05395 A34 2.08397 0.00001 -0.00001 0.00001 -0.00000 2.08396 A35 2.14488 -0.00001 0.00001 -0.00001 0.00000 2.14488 A36 2.08560 -0.00000 0.00000 -0.00002 -0.00001 2.08559 A37 2.06281 -0.00000 0.00001 -0.00000 0.00001 2.06281 A38 2.13431 0.00001 -0.00001 0.00002 0.00001 2.13432 A39 2.03477 0.00001 -0.00001 0.00003 0.00002 2.03479 A40 2.02771 -0.00000 0.00002 -0.00000 0.00001 2.02772 A41 2.06348 -0.00000 -0.00001 0.00000 -0.00001 2.06348 A42 2.19145 0.00000 -0.00001 -0.00000 -0.00001 2.19144 A43 2.23783 0.00000 0.00000 -0.00000 0.00000 2.23783 A44 2.03732 -0.00001 0.00000 -0.00003 -0.00002 2.03730 A45 2.00801 0.00001 -0.00001 0.00003 0.00002 2.00803 A46 1.95942 -0.00001 0.00000 -0.00001 -0.00001 1.95940 A47 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19526 A48 2.12741 0.00001 -0.00001 0.00001 0.00001 2.12742 A49 1.95936 0.00000 -0.00001 0.00000 -0.00001 1.95935 A50 2.09654 0.00000 0.00000 0.00001 0.00001 2.09655 A51 2.22727 -0.00000 0.00001 -0.00001 0.00000 2.22727 A52 1.98791 -0.00000 0.00000 0.00001 0.00001 1.98792 A53 2.11356 0.00001 -0.00000 0.00001 0.00001 2.11357 A54 2.18167 -0.00001 0.00000 -0.00002 -0.00002 2.18165 A55 2.11829 0.00001 0.00001 0.00002 0.00002 2.11832 A56 2.08522 -0.00000 0.00000 -0.00001 -0.00001 2.08520 A57 2.07967 -0.00000 -0.00001 -0.00000 -0.00001 2.07966 A58 2.10539 0.00000 0.00000 0.00000 0.00001 2.10540 A59 2.11116 0.00000 -0.00000 0.00001 0.00001 2.11117 A60 2.06661 -0.00000 -0.00000 -0.00001 -0.00001 2.06660 A61 2.08982 -0.00000 0.00000 0.00000 0.00000 2.08982 A62 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A63 2.09618 0.00000 -0.00000 0.00000 0.00000 2.09618 A64 2.09602 0.00000 -0.00000 -0.00000 -0.00001 2.09602 A65 2.09336 -0.00000 0.00000 -0.00000 0.00000 2.09336 A66 2.09380 0.00000 -0.00000 0.00001 0.00001 2.09381 A67 2.08988 -0.00000 0.00000 -0.00000 0.00000 2.08988 A68 2.09485 0.00000 -0.00000 0.00001 0.00000 2.09486 A69 2.09846 -0.00000 -0.00000 -0.00000 -0.00001 2.09845 A70 2.10559 0.00000 0.00000 0.00001 0.00001 2.10559 A71 2.08508 -0.00000 -0.00000 -0.00001 -0.00001 2.08507 A72 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A73 3.14235 0.00000 0.00000 0.00001 0.00002 3.14236 A74 3.14161 -0.00001 -0.00001 -0.00005 -0.00006 3.14155 D1 -0.00818 0.00000 0.00000 0.00009 0.00009 -0.00809 D2 3.08353 0.00000 -0.00001 0.00000 -0.00001 3.08352 D3 0.00298 -0.00000 0.00000 -0.00008 -0.00008 0.00290 D4 3.13874 0.00000 0.00003 0.00002 0.00005 3.13879 D5 -2.81216 -0.00000 0.00008 -0.00043 -0.00034 -2.81250 D6 -0.68859 0.00000 0.00011 -0.00040 -0.00029 -0.68888 D7 1.40754 -0.00001 0.00004 -0.00049 -0.00045 1.40709 D8 0.00221 -0.00001 0.00002 -0.00027 -0.00026 0.00195 D9 3.13590 0.00000 -0.00000 0.00006 0.00005 3.13596 D10 -0.00228 0.00000 -0.00001 0.00009 0.00009 -0.00219 D11 -3.14067 0.00001 -0.00001 0.00010 0.00009 -3.14058 D12 -0.00031 -0.00001 0.00002 -0.00025 -0.00024 -0.00054 D13 -3.13411 -0.00001 0.00001 -0.00023 -0.00022 -3.13433 D14 -0.00120 0.00002 -0.00002 0.00033 0.00031 -0.00089 D15 -3.13504 0.00000 -0.00000 0.00000 0.00000 -3.13504 D16 0.00172 0.00001 -0.00001 0.00010 0.00010 0.00182 D17 3.14026 0.00000 -0.00000 0.00010 0.00009 3.14035 D18 3.13473 0.00000 -0.00000 0.00008 0.00008 3.13480 D19 -0.00992 0.00000 0.00000 0.00007 0.00007 -0.00985 D20 1.75651 0.00000 -0.00010 0.00016 0.00006 1.75657 D21 -0.37400 -0.00000 -0.00011 0.00014 0.00003 -0.37397 D22 -2.44246 -0.00000 -0.00012 0.00013 0.00001 -2.44245 D23 -1.37559 0.00001 -0.00010 0.00019 0.00008 -1.37551 D24 2.77708 0.00000 -0.00012 0.00017 0.00005 2.77713 D25 0.70862 0.00000 -0.00013 0.00016 0.00004 0.70866 D26 0.01141 -0.00000 -0.00001 -0.00006 -0.00007 0.01133 D27 -3.08253 0.00000 0.00000 0.00002 0.00002 -3.08251 D28 -0.00928 -0.00000 0.00001 0.00000 0.00001 -0.00926 D29 3.14149 0.00000 -0.00000 0.00005 0.00005 3.14154 D30 1.14389 0.00000 -0.00002 -0.00017 -0.00019 1.14370 D31 -0.98560 -0.00000 -0.00003 -0.00020 -0.00023 -0.98583 D32 -3.05187 0.00000 0.00001 -0.00012 -0.00011 -3.05198 D33 -3.03661 0.00000 -0.00001 -0.00016 -0.00017 -3.03679 D34 1.11708 -0.00000 -0.00002 -0.00020 -0.00021 1.11687 D35 -0.94919 0.00000 0.00003 -0.00012 -0.00010 -0.94928 D36 -0.95068 0.00000 -0.00000 -0.00018 -0.00018 -0.95086 D37 -3.08017 -0.00001 -0.00001 -0.00021 -0.00022 -3.08039 D38 1.13675 -0.00000 0.00003 -0.00013 -0.00010 1.13665 D39 -0.02457 -0.00000 0.00007 0.00009 0.00016 -0.02440 D40 -3.13362 -0.00000 0.00005 0.00017 0.00023 -3.13340 D41 2.02579 -0.00000 0.00009 0.00010 0.00019 2.02598 D42 -1.08326 -0.00000 0.00007 0.00019 0.00026 -1.08301 D43 -2.16563 0.00000 0.00010 0.00012 0.00021 -2.16542 D44 1.00850 0.00000 0.00008 0.00020 0.00028 1.00878 D45 0.11076 -0.00000 -0.00016 0.00002 -0.00014 0.11062 D46 -3.03786 -0.00000 -0.00011 0.00009 -0.00003 -3.03789 D47 -1.90229 0.00000 -0.00019 -0.00000 -0.00019 -1.90249 D48 1.23227 0.00000 -0.00014 0.00006 -0.00008 1.23218 D49 2.26193 -0.00000 -0.00020 0.00000 -0.00019 2.26174 D50 -0.88669 0.00000 -0.00015 0.00006 -0.00008 -0.88678 D51 -3.12537 0.00000 0.00000 0.00008 0.00008 -3.12528 D52 -0.02972 0.00000 -0.00003 0.00007 0.00004 -0.02968 D53 -0.01441 -0.00000 0.00002 0.00000 0.00002 -0.01439 D54 3.08124 0.00000 -0.00001 -0.00001 -0.00002 3.08122 D55 0.05023 -0.00000 0.00000 -0.00005 -0.00005 0.05018 D56 -3.12772 -0.00000 -0.00000 -0.00015 -0.00015 -3.12788 D57 -3.05980 0.00000 -0.00002 0.00003 0.00001 -3.05979 D58 0.04543 -0.00000 -0.00002 -0.00007 -0.00009 0.04534 D59 3.13659 0.00000 0.00001 0.00005 0.00006 3.13665 D60 -0.03525 0.00000 -0.00001 0.00004 0.00003 -0.03523 D61 0.03886 0.00000 0.00003 0.00007 0.00010 0.03896 D62 -3.13298 0.00000 0.00002 0.00005 0.00007 -3.13291 D63 -3.11498 -0.00000 -0.00002 -0.00003 -0.00005 -3.11504 D64 0.05844 -0.00000 -0.00000 -0.00005 -0.00006 0.05838 D65 0.05735 0.00000 -0.00000 -0.00002 -0.00002 0.05733 D66 -3.05241 -0.00000 0.00001 -0.00004 -0.00002 -3.05243 D67 -0.02689 -0.00000 0.00000 -0.00004 -0.00004 -0.02693 D68 3.08152 -0.00000 -0.00001 -0.00002 -0.00003 3.08148 D69 3.08025 0.00000 0.00000 -0.00001 -0.00001 3.08024 D70 -0.02431 0.00000 0.00001 0.00009 0.00010 -0.02422 D71 0.05583 0.00000 0.00011 0.00019 0.00031 0.05614 D72 -3.14013 0.00000 0.00010 0.00010 0.00020 -3.13993 D73 -3.07883 0.00000 0.00007 0.00013 0.00020 -3.07863 D74 0.00840 0.00000 0.00005 0.00004 0.00009 0.00848 D75 0.00283 0.00000 -0.00001 0.00007 0.00006 0.00289 D76 3.13484 0.00000 0.00001 0.00001 0.00002 3.13486 D77 -3.13239 -0.00000 -0.00004 -0.00004 -0.00009 -3.13247 D78 -0.00038 -0.00000 -0.00003 -0.00010 -0.00013 -0.00051 D79 -3.03836 -0.00000 -0.00041 -0.00009 -0.00050 -3.03886 D80 0.10159 -0.00000 -0.00039 -0.00008 -0.00048 0.10112 D81 0.11347 -0.00000 -0.00042 -0.00003 -0.00046 0.11301 D82 -3.02976 -0.00000 -0.00041 -0.00002 -0.00043 -3.03020 D83 3.14117 0.00000 0.00002 0.00002 0.00004 3.14122 D84 0.00681 0.00000 0.00000 0.00002 0.00002 0.00683 D85 0.00122 0.00000 0.00001 0.00001 0.00002 0.00124 D86 -3.13315 0.00000 -0.00001 0.00001 -0.00000 -3.13315 D87 3.14071 -0.00000 -0.00002 -0.00002 -0.00004 3.14067 D88 0.00184 -0.00000 -0.00002 -0.00002 -0.00004 0.00180 D89 -0.00249 -0.00000 -0.00001 -0.00001 -0.00001 -0.00250 D90 -3.14135 -0.00000 -0.00001 -0.00001 -0.00002 -3.14137 D91 0.00055 -0.00000 -0.00000 -0.00001 -0.00001 0.00054 D92 -3.13931 -0.00000 -0.00001 -0.00001 -0.00002 -3.13933 D93 3.13510 -0.00000 0.00002 -0.00000 0.00001 3.13511 D94 -0.00476 -0.00000 0.00001 -0.00001 0.00000 -0.00476 D95 -0.00109 0.00000 -0.00001 -0.00000 -0.00001 -0.00110 D96 3.14062 0.00000 -0.00001 -0.00000 -0.00001 3.14060 D97 3.13877 0.00000 -0.00000 0.00000 0.00000 3.13877 D98 -0.00271 0.00000 -0.00001 0.00000 -0.00000 -0.00271 D99 -0.00017 -0.00000 0.00001 0.00000 0.00002 -0.00015 D100 3.14117 0.00000 0.00002 0.00001 0.00002 3.14120 D101 3.14131 -0.00000 0.00002 0.00000 0.00002 3.14133 D102 -0.00053 0.00000 0.00002 0.00001 0.00003 -0.00051 D103 0.00197 0.00000 -0.00000 -0.00000 -0.00001 0.00196 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13937 -0.00000 -0.00001 -0.00000 -0.00001 -3.13938 D106 -0.00052 -0.00000 -0.00000 -0.00000 -0.00001 -0.00053 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002179 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-2.230613D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109215 5.352250 7.709446 2 9 0 -0.402940 7.460978 1.399561 3 9 0 2.906874 10.178486 4.789020 4 8 0 2.649670 5.927500 5.019515 5 1 0 1.717096 5.726703 4.869924 6 7 0 5.328942 6.026806 1.714602 7 7 0 4.963200 8.100193 2.537631 8 7 0 4.768573 7.161424 3.505719 9 7 0 1.847885 7.739512 8.744152 10 7 0 0.002964 9.111115 16.005613 11 6 0 5.295377 7.371000 1.487986 12 6 0 4.991289 5.933931 2.990194 13 6 0 4.372697 7.534667 4.850019 14 6 0 2.844045 7.330097 5.104353 15 6 0 1.970860 8.116465 4.072410 16 6 0 1.141755 7.424032 3.180707 17 6 0 0.398406 8.154458 2.268530 18 6 0 0.408458 9.544704 2.226713 19 6 0 1.247654 10.252157 3.089051 20 6 0 1.997926 9.509169 3.959949 21 6 0 2.492486 7.848435 6.455106 22 6 0 2.146270 7.133478 7.576484 23 6 0 1.707829 5.514974 9.330618 24 6 0 1.609057 6.873517 9.725995 25 6 0 1.264681 7.336317 11.082184 26 6 0 1.131385 6.435446 12.149442 27 6 0 0.807118 6.888012 13.420135 28 6 0 0.609868 8.258332 13.640977 29 6 0 0.741452 9.168290 12.580278 30 6 0 1.067054 8.706735 11.315059 31 6 0 0.274327 8.729402 14.948629 32 1 0 5.526558 7.819460 0.533648 33 1 0 4.899521 5.029591 3.569800 34 1 0 1.087383 6.344603 3.144978 35 1 0 -0.267983 10.042919 1.535755 36 1 0 2.514247 8.923884 6.585244 37 1 0 1.551871 4.638060 9.940882 38 1 0 1.284844 5.374155 12.004567 39 1 0 0.708276 6.186630 14.238330 40 1 0 0.588558 10.226026 12.751920 41 1 0 1.168358 9.405645 10.495844 42 1 0 4.646972 8.574595 4.998210 43 1 0 4.914918 6.911850 5.561818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.111420 0.000000 3 F 5.697166 5.461515 0.000000 4 O 2.803343 4.977353 4.264993 0.000000 5 H 2.890823 4.421049 4.608740 0.965603 0.000000 6 N 6.838116 5.916973 5.705691 4.255680 4.805367 7 N 6.514914 5.522613 3.690059 4.028991 4.648681 8 N 5.293072 5.591975 3.770338 2.881648 3.637443 9 N 2.614943 7.686794 4.765828 4.218906 4.367853 10 N 9.348355 14.704573 11.635461 11.740307 11.764186 11 C 7.275545 5.699713 4.948106 4.642754 5.190888 12 C 5.560220 5.827495 5.059329 3.098607 3.781094 13 C 4.250015 5.892181 3.023597 2.362317 3.212686 14 C 3.352368 4.928034 2.866479 1.418541 1.973789 15 C 4.570346 3.634379 2.375202 2.479790 2.532072 16 C 5.073238 2.357949 3.645454 2.809739 2.462803 17 C 6.354746 1.370466 4.091695 4.194693 3.794758 18 C 7.108419 2.384211 3.634444 5.089886 4.824545 19 C 6.789656 3.656435 2.376622 4.939129 4.885859 20 C 5.599205 4.063844 1.400547 3.791544 3.900509 21 C 2.819788 5.838848 2.894253 2.403252 2.759669 22 C 1.786568 6.690299 4.197683 2.871565 3.080369 23 C 1.678031 8.434687 6.619076 4.432026 4.465726 24 C 2.575049 8.586194 6.081190 4.912105 4.990819 25 C 4.003138 9.825970 7.097790 6.376434 6.433327 26 C 4.673653 10.907145 8.446214 7.307466 7.337353 27 C 6.055245 12.094905 9.472715 8.653785 8.676566 28 C 6.773213 12.309095 9.344537 9.160960 9.196003 29 C 6.337029 11.368068 8.149432 8.444475 8.499762 30 C 5.033797 10.100985 6.938313 7.061352 7.130422 31 C 8.196203 13.625154 10.594706 10.586794 10.614993 32 H 8.322105 6.003104 5.525933 5.654998 6.139619 33 H 5.002658 6.223959 5.654048 2.823074 3.507723 34 H 4.781555 2.552221 4.551052 2.475602 1.937467 35 H 8.109741 2.589050 4.547728 6.130738 5.804045 36 H 3.766225 6.127102 2.225894 3.383514 3.714800 37 H 2.408320 9.205668 7.685964 5.204582 5.189129 38 H 4.373572 10.939360 8.819110 7.138620 7.156414 39 H 6.729424 12.949624 10.490863 9.424580 9.433784 40 H 7.175837 11.726236 8.293650 9.083810 9.145675 41 H 5.007917 9.433613 6.015609 6.654469 6.744383 42 H 4.916759 6.300161 2.375746 3.316140 4.087923 43 H 3.862205 6.775362 3.911569 2.528713 3.479850 6 7 8 9 10 6 N 0.000000 7 N 2.260547 0.000000 8 N 2.193051 1.362484 0.000000 9 N 8.029053 6.953861 6.025428 0.000000 10 N 15.559949 14.387928 13.518864 7.616683 0.000000 11 C 1.363575 1.320537 2.095876 8.041949 15.549892 12 C 1.322789 2.213209 1.349854 6.800672 14.296119 13 C 3.608170 2.452683 1.450231 4.645526 12.084165 14 C 4.400419 3.416420 2.507566 3.795799 11.405317 15 C 4.604633 3.363022 3.010057 4.688538 12.135209 16 C 4.651262 3.933724 3.650809 5.616945 12.985428 17 C 5.398511 4.573041 4.649206 6.648823 13.776030 18 C 6.070340 4.788420 5.130935 6.914310 13.791683 19 C 6.033209 4.329007 4.703522 6.217220 13.026465 20 C 5.316400 3.577857 3.659880 5.103215 12.216233 21 C 5.816889 4.638365 3.788330 2.380568 9.950089 22 C 6.761345 5.853176 4.842352 1.348984 8.919363 23 C 8.448559 7.964012 6.782949 2.304806 7.771380 24 C 8.873380 8.026680 6.982640 1.330790 6.857112 25 C 10.294883 9.341945 8.349291 2.443171 5.383493 26 C 11.254882 10.480511 9.405856 3.716176 4.827276 27 C 12.578079 11.712015 10.680052 4.865498 3.503362 28 C 13.018748 11.927314 11.010063 5.077476 2.585938 29 C 12.205609 10.946175 10.128812 4.240456 3.504505 30 C 10.840410 9.622427 8.779238 2.855658 4.826708 31 C 14.421950 13.282105 12.393425 6.476998 1.156096 32 H 2.155762 2.100507 3.136999 8.997299 16.479083 33 H 2.149559 3.240065 2.136812 6.590149 13.974425 34 H 4.487516 4.298015 3.787941 5.820213 13.199450 35 H 6.891060 5.669499 6.127860 7.857707 14.502361 36 H 6.327616 4.801981 4.203775 2.551011 9.751151 37 H 9.157870 8.856165 7.624032 3.337483 7.693393 38 H 11.075381 10.515915 9.357409 4.067215 5.622851 39 H 13.349902 12.596526 11.516300 5.822040 3.489035 40 H 12.725058 11.313195 10.599837 4.881687 3.488906 41 H 10.287722 8.912810 8.176791 2.511211 5.639367 42 H 4.211697 2.525769 2.058973 4.750192 11.958996 43 H 3.969356 3.249646 2.076353 4.496550 11.748912 11 12 13 14 15 11 C 0.000000 12 C 2.101016 0.000000 13 C 3.490185 2.530605 0.000000 14 C 4.369075 3.321085 1.563110 0.000000 15 C 4.276375 3.880418 2.590751 1.563884 0.000000 16 C 4.485610 4.132265 3.638383 2.570415 1.400719 17 C 5.020297 5.152292 4.779457 3.834398 2.393331 18 C 5.399323 5.884126 5.161122 4.372343 2.808481 19 C 5.220014 5.715912 4.500183 3.892086 2.459919 20 C 4.642796 4.762665 3.214098 2.602678 1.397500 21 C 5.723324 4.681342 2.491977 1.488893 2.453808 22 C 6.858797 5.528752 3.542815 2.576234 3.643565 23 C 8.821691 7.152455 5.590747 4.737825 5.872453 24 C 9.038874 7.595612 5.643577 4.805542 5.799900 25 C 10.406553 9.018569 6.966992 6.182951 7.088318 26 C 11.483935 9.951995 8.062008 7.305265 8.292707 27 C 12.757505 11.278352 9.304752 8.573024 9.499650 28 C 13.055136 11.748995 9.589761 8.872831 9.665915 29 C 12.124662 10.976880 8.695491 7.980558 8.660346 30 C 10.781201 9.612047 7.355119 6.604976 7.322654 31 C 14.430701 13.155552 10.963848 10.269921 11.024793 32 H 1.079500 3.142666 4.477003 5.322282 5.025339 33 H 3.157982 1.078052 2.862152 3.445601 4.284678 34 H 4.637492 3.928498 3.888021 2.810020 2.186357 35 H 6.171905 6.830748 6.229894 5.457015 3.893361 36 H 6.010672 5.291497 2.897373 2.200446 2.694723 37 H 9.640242 7.862629 6.501099 5.684083 6.834751 38 H 11.431109 9.762684 8.086421 7.339603 8.420807 39 H 13.602041 12.038630 10.167870 9.449792 10.424218 40 H 12.537207 11.536785 9.165324 8.482860 9.038524 41 H 10.115017 9.110564 6.756011 6.015314 6.600492 42 H 3.767061 3.335234 1.085650 2.193304 2.868547 43 H 4.117241 2.752345 1.090212 2.161647 3.512394 16 17 18 19 20 16 C 0.000000 17 C 1.384975 0.000000 18 C 2.438254 1.390911 0.000000 19 C 2.831591 2.407242 1.395839 0.000000 20 C 2.384962 2.693436 2.351973 1.368722 0.000000 21 C 3.567392 4.691080 5.009972 4.319469 3.037835 22 C 4.518443 5.680827 6.119972 5.538115 4.329578 23 C 6.464237 7.652095 8.269980 7.849193 6.699392 24 C 6.585001 7.662914 8.050833 7.456194 6.351785 25 C 7.902920 8.893833 9.166758 8.508382 7.482323 26 C 9.023061 10.056077 10.423563 9.832166 8.790135 27 C 10.258908 11.230726 11.511283 10.873952 9.888560 28 C 10.506961 11.374887 11.488288 10.757567 9.859696 29 C 9.568418 10.367144 10.365755 9.566315 8.718084 30 C 8.235205 9.088002 9.150628 8.371867 7.457082 31 C 11.871833 12.693733 12.748720 11.996488 11.150333 32 H 5.137098 5.424019 5.660202 5.545910 5.200567 33 H 4.472756 5.631885 6.508440 6.390810 5.351457 34 H 1.081388 2.125659 3.397764 3.911239 3.392307 35 H 3.398793 2.132444 1.087755 2.180290 3.360944 36 H 3.965371 4.868554 4.880222 3.948662 2.738855 37 H 7.323238 8.518247 9.213630 8.863308 7.726464 38 H 9.059966 10.163969 10.666207 10.162810 9.073186 39 H 11.135085 12.134434 12.475797 11.879641 10.878768 40 H 9.988260 10.687797 10.548774 9.685356 8.933027 41 H 7.578834 8.357450 8.305138 7.455430 6.589144 42 H 4.112622 5.067344 5.156289 4.244345 2.994806 43 H 4.490966 5.726141 6.193790 5.542657 4.221480 21 22 23 24 25 21 C 0.000000 22 C 1.374233 0.000000 23 C 3.785406 2.426680 0.000000 24 C 3.525567 2.230824 1.418350 0.000000 25 C 4.814521 3.620535 2.565473 1.473780 0.000000 26 C 6.022839 4.735947 3.020815 2.508620 1.402989 27 C 7.230111 6.000153 4.406888 3.780210 2.424120 28 C 7.439691 6.356407 5.225967 4.271204 2.797556 29 C 6.505833 5.581391 4.984064 3.763729 2.423671 30 C 5.136894 4.197236 3.812602 2.485876 1.404041 31 C 8.822486 7.771722 6.629443 5.701028 4.227397 32 H 6.653578 7.842095 9.863064 10.036974 11.387213 33 H 4.697307 5.297192 6.603751 7.219830 8.658461 34 H 3.897790 4.624047 6.271793 6.622814 8.000885 35 H 6.052765 7.126280 9.228543 8.980446 10.040371 36 H 1.083513 2.079306 4.450624 3.858456 4.929933 37 H 4.831345 3.488668 1.079686 2.246490 2.943746 38 H 6.194915 4.842023 2.710857 2.746833 2.168243 39 H 8.156199 6.880737 5.053302 4.652354 3.404795 40 H 6.994837 6.226995 5.928920 4.630007 3.405228 41 H 4.528331 3.826450 4.097085 2.683013 2.152950 42 H 2.700308 3.870119 6.063794 5.871502 7.070216 43 H 2.746513 3.431240 5.142037 5.317006 6.631654 26 27 28 29 30 26 C 0.000000 27 C 1.387309 0.000000 28 C 2.412379 1.401947 0.000000 29 C 2.793941 2.430914 1.403717 0.000000 30 C 2.420555 2.794040 2.412463 1.385578 0.000000 31 C 3.719170 2.451709 1.429842 2.453552 3.719107 32 H 12.496388 13.755081 14.006017 13.032186 11.700994 33 H 9.475523 10.827308 11.412910 10.752073 9.391391 34 H 9.005029 10.293332 10.679718 9.854834 8.504722 35 H 11.297010 12.342923 12.267509 11.124990 9.960045 36 H 6.250194 7.333130 7.338459 6.256433 4.951027 37 H 2.878392 4.209767 5.261601 5.305297 4.321750 38 H 1.082070 2.126927 3.384067 3.875846 3.410123 39 H 2.145783 1.082197 2.158348 3.411824 3.876230 40 H 3.876356 3.411248 2.159327 1.082424 2.145174 41 H 3.399683 3.875623 3.394128 2.140900 1.081598 42 H 8.250784 9.408393 9.544404 8.549462 7.261946 43 H 7.611759 8.867228 9.253069 8.471607 7.150347 31 32 33 34 35 31 C 0.000000 32 H 15.368981 0.000000 33 H 12.828046 4.170703 0.000000 34 H 12.069569 5.357287 4.054890 0.000000 35 H 13.487943 6.286867 7.481570 4.254897 0.000000 36 H 8.660327 6.849495 5.472472 4.530349 5.872852 37 H 6.591565 10.696518 7.207687 7.022275 10.157290 38 H 4.576716 12.472114 9.183132 8.914767 11.567396 39 H 2.675542 14.618491 11.520539 11.100952 13.310878 40 H 2.676594 13.396327 11.397310 10.373408 11.250313 41 H 4.591720 10.988868 9.002306 7.963150 9.096833 42 H 10.869904 4.612614 3.830299 4.591079 6.188809 43 H 10.627831 5.145906 2.740670 4.562116 7.271536 36 37 38 39 40 36 H 0.000000 37 H 5.527636 0.000000 38 H 6.594017 2.207246 0.000000 39 H 8.326092 4.645189 2.445863 0.000000 40 H 6.590277 6.328923 4.958226 4.305864 0.000000 41 H 4.163688 4.815074 4.306127 4.957816 2.469631 42 H 2.681268 7.036047 8.404508 10.324511 8.906064 43 H 3.295285 5.971299 7.553208 9.669728 9.022125 41 42 43 41 H 0.000000 42 H 6.558610 0.000000 43 H 6.678348 1.775998 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): 0.3068420 0.0580135 0.0547724 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 2788.5652881032 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-35447.chk" B after Tr= 0.000475 -0.000224 0.000115 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3055 2954. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2446 2022. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -1755.13452306 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 -0.000005880 -0.000009895 0.000010271 2 9 -0.000000532 0.000002286 0.000002034 3 9 0.000014544 0.000011388 0.000017832 4 8 -0.000003231 -0.000017734 -0.000004280 5 1 -0.000003205 0.000001828 0.000002790 6 7 0.000006170 0.000002586 0.000005464 7 7 0.000010050 -0.000005489 -0.000001589 8 7 -0.000007966 -0.000002743 0.000010214 9 7 0.000001072 -0.000012343 -0.000011478 10 7 -0.000000300 -0.000001007 0.000009199 11 6 -0.000009672 0.000008172 -0.000014227 12 6 -0.000004538 -0.000003300 -0.000012687 13 6 -0.000012360 -0.000005062 0.000003567 14 6 0.000020579 0.000017111 -0.000012359 15 6 0.000000178 -0.000012520 0.000008397 16 6 -0.000001323 0.000015257 -0.000003080 17 6 -0.000003598 -0.000010936 -0.000007173 18 6 0.000002431 0.000026341 0.000008351 19 6 0.000012576 -0.000013562 0.000015212 20 6 -0.000026971 0.000010646 -0.000036466 21 6 -0.000007587 -0.000003507 0.000011460 22 6 0.000001523 0.000023808 -0.000000155 23 6 0.000002139 0.000004469 -0.000008517 24 6 0.000000301 -0.000006197 0.000000530 25 6 -0.000001369 -0.000005269 0.000006689 26 6 0.000001401 -0.000006209 -0.000005636 27 6 -0.000000335 -0.000004808 0.000007144 28 6 -0.000000262 -0.000002782 0.000004858 29 6 0.000001713 0.000003901 -0.000001423 30 6 0.000002589 -0.000000027 0.000002102 31 6 0.000008033 -0.000008787 -0.000011441 32 1 -0.000001256 0.000001155 0.000000205 33 1 -0.000003486 0.000004895 0.000000707 34 1 -0.000000358 0.000005142 0.000004476 35 1 0.000000644 -0.000000211 0.000002151 36 1 0.000000673 0.000000047 -0.000003671 37 1 -0.000000474 0.000000083 -0.000001882 38 1 -0.000001443 0.000001164 0.000000957 39 1 0.000000792 -0.000002104 -0.000003156 40 1 0.000003714 -0.000004543 0.000000604 41 1 0.000001672 -0.000001795 0.000002362 42 1 0.000003056 -0.000002007 -0.000000360 43 1 0.000000295 0.000002557 0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036466 RMS 0.000008569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023425 RMS 0.000003996 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= -1.90D-08 DEPred=-2.23D-08 R= 8.52D-01 Trust test= 8.52D-01 RLast= 1.64D-03 DXMaxT set to 4.05D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00145 0.00386 0.00542 0.00858 0.01039 Eigenvalues --- 0.01125 0.01445 0.01515 0.01625 0.01724 Eigenvalues --- 0.01758 0.01778 0.01942 0.02044 0.02050 Eigenvalues --- 0.02052 0.02113 0.02117 0.02147 0.02155 Eigenvalues --- 0.02157 0.02169 0.02187 0.02190 0.02192 Eigenvalues --- 0.02286 0.02293 0.02334 0.02417 0.02439 Eigenvalues --- 0.02469 0.02547 0.03615 0.04088 0.04885 Eigenvalues --- 0.05465 0.06160 0.06421 0.06858 0.07411 Eigenvalues --- 0.07648 0.08669 0.09494 0.12100 0.13024 Eigenvalues --- 0.15687 0.15857 0.15986 0.16000 0.16002 Eigenvalues --- 0.16009 0.16012 0.16021 0.16063 0.16201 Eigenvalues --- 0.16317 0.17579 0.18713 0.21254 0.22050 Eigenvalues --- 0.22295 0.23002 0.23326 0.23667 0.23859 Eigenvalues --- 0.23957 0.23986 0.24526 0.24929 0.24995 Eigenvalues --- 0.25086 0.25162 0.25412 0.25779 0.26269 Eigenvalues --- 0.26685 0.27323 0.28316 0.32453 0.32895 Eigenvalues --- 0.34557 0.34750 0.35022 0.35168 0.35300 Eigenvalues --- 0.35405 0.35532 0.35544 0.35654 0.35700 Eigenvalues --- 0.35942 0.36091 0.36166 0.36412 0.37125 Eigenvalues --- 0.38596 0.40983 0.41402 0.41850 0.42011 Eigenvalues --- 0.42222 0.43687 0.44868 0.44907 0.45392 Eigenvalues --- 0.45565 0.46106 0.46446 0.47003 0.48175 Eigenvalues --- 0.48273 0.48756 0.49121 0.51184 0.51730 Eigenvalues --- 0.52839 0.53547 0.54249 0.54804 0.55645 Eigenvalues --- 0.60119 0.65424 1.31154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.64907319D-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: 1.30324 -0.32052 0.01728 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023151 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 3.37612 0.00001 0.00000 0.00004 0.00004 3.37616 R2 3.17102 -0.00001 0.00000 -0.00001 -0.00001 3.17101 R3 2.58981 -0.00000 0.00000 -0.00000 0.00000 2.58981 R4 2.64665 0.00002 0.00000 0.00004 0.00004 2.64669 R5 1.82473 0.00000 -0.00000 0.00000 0.00000 1.82473 R6 2.68065 0.00002 -0.00000 0.00003 0.00002 2.68068 R7 2.57678 0.00000 -0.00000 0.00000 -0.00000 2.57678 R8 2.49971 0.00000 -0.00000 -0.00000 -0.00001 2.49970 R9 2.57472 0.00001 -0.00000 0.00000 0.00000 2.57472 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49546 R11 2.55086 0.00000 0.00000 0.00000 0.00001 2.55086 R12 2.74054 0.00000 -0.00000 0.00001 0.00000 2.74054 R13 2.54921 -0.00001 -0.00000 -0.00001 -0.00001 2.54920 R14 2.51483 0.00000 -0.00000 0.00000 0.00000 2.51483 R15 2.18471 0.00001 0.00000 0.00000 0.00000 2.18471 R16 2.03996 -0.00000 -0.00000 -0.00000 -0.00000 2.03996 R17 2.03722 -0.00000 -0.00000 -0.00000 -0.00001 2.03722 R18 2.95385 -0.00001 -0.00002 -0.00003 -0.00005 2.95380 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R21 2.95531 0.00000 0.00002 0.00001 0.00003 2.95534 R22 2.81360 0.00001 0.00001 0.00002 0.00003 2.81363 R23 2.64697 -0.00001 0.00000 -0.00001 -0.00000 2.64697 R24 2.64089 0.00001 -0.00000 0.00001 0.00001 2.64090 R25 2.61722 -0.00000 -0.00001 -0.00001 -0.00001 2.61721 R26 2.04353 -0.00000 -0.00000 -0.00000 -0.00001 2.04352 R27 2.62844 0.00001 0.00001 0.00002 0.00003 2.62847 R28 2.63775 -0.00000 -0.00001 -0.00001 -0.00002 2.63774 R29 2.05556 -0.00000 -0.00000 -0.00000 -0.00001 2.05555 R30 2.58651 -0.00002 -0.00000 -0.00003 -0.00004 2.58647 R31 2.59692 -0.00000 0.00000 -0.00000 -0.00000 2.59692 R32 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R33 2.68029 -0.00001 -0.00001 -0.00001 -0.00002 2.68028 R34 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R35 2.78504 0.00001 0.00001 0.00001 0.00002 2.78506 R36 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R37 2.65325 0.00000 0.00000 0.00000 0.00001 2.65326 R38 2.62163 0.00000 -0.00000 0.00000 0.00000 2.62163 R39 2.04482 -0.00000 -0.00000 -0.00001 -0.00001 2.04481 R40 2.64930 0.00000 0.00000 0.00000 0.00000 2.64930 R41 2.04506 -0.00000 -0.00000 -0.00000 -0.00000 2.04505 R42 2.65264 0.00000 0.00000 0.00000 0.00001 2.65265 R43 2.70201 -0.00001 -0.00000 -0.00001 -0.00001 2.70200 R44 2.61836 -0.00000 -0.00000 -0.00000 -0.00001 2.61836 R45 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R46 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 A1 1.55097 0.00000 0.00000 0.00001 0.00001 1.55098 A2 1.92540 -0.00000 0.00000 -0.00001 -0.00000 1.92539 A3 1.79589 0.00000 -0.00000 0.00000 -0.00000 1.79588 A4 1.79286 0.00001 -0.00000 0.00002 0.00001 1.79287 A5 1.90882 -0.00001 0.00000 -0.00002 -0.00002 1.90880 A6 2.11799 -0.00000 -0.00001 -0.00001 -0.00002 2.11797 A7 2.25634 0.00001 0.00001 0.00003 0.00004 2.25637 A8 1.96706 0.00001 0.00000 0.00002 0.00002 1.96708 A9 2.00252 -0.00001 0.00000 -0.00001 -0.00001 2.00251 A10 2.15457 0.00000 0.00000 0.00001 0.00001 2.15458 A11 2.12606 0.00000 -0.00001 0.00000 -0.00000 2.12606 A12 1.92469 0.00000 0.00000 0.00001 0.00001 1.92470 A13 2.21316 0.00000 -0.00000 0.00002 0.00002 2.21317 A14 2.14533 -0.00001 -0.00000 -0.00003 -0.00003 2.14531 A15 1.96503 -0.00000 -0.00000 0.00001 0.00000 1.96503 A16 1.87979 -0.00000 0.00000 -0.00002 -0.00002 1.87976 A17 1.89908 0.00000 0.00001 0.00002 0.00003 1.89911 A18 1.92860 0.00000 0.00001 0.00001 0.00002 1.92862 A19 1.88114 -0.00000 -0.00001 0.00000 -0.00001 1.88114 A20 1.90970 -0.00000 0.00000 -0.00002 -0.00002 1.90968 A21 1.82728 -0.00000 -0.00000 -0.00000 -0.00001 1.82727 A22 1.96190 0.00000 0.00001 -0.00001 -0.00000 1.96190 A23 1.94564 -0.00000 0.00001 -0.00001 0.00000 1.94564 A24 1.95289 0.00000 0.00001 0.00003 0.00004 1.95292 A25 1.91025 0.00000 0.00002 0.00003 0.00006 1.91030 A26 1.86685 -0.00000 -0.00004 -0.00004 -0.00008 1.86677 A27 2.09670 0.00000 -0.00000 -0.00001 -0.00001 2.09669 A28 2.14527 0.00001 0.00000 0.00002 0.00002 2.14529 A29 2.04079 -0.00001 0.00000 -0.00002 -0.00002 2.04077 A30 2.06720 0.00001 -0.00000 0.00002 0.00002 2.06721 A31 2.14628 -0.00001 -0.00000 -0.00004 -0.00004 2.14624 A32 2.06882 0.00000 0.00000 0.00002 0.00002 2.06884 A33 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A34 2.08396 0.00001 -0.00000 0.00001 0.00001 2.08398 A35 2.14488 -0.00001 0.00000 -0.00001 -0.00001 2.14487 A36 2.08559 -0.00000 -0.00000 -0.00001 -0.00001 2.08558 A37 2.06281 -0.00000 0.00000 -0.00001 -0.00001 2.06280 A38 2.13432 0.00001 0.00000 0.00002 0.00002 2.13434 A39 2.03479 0.00000 0.00001 0.00001 0.00002 2.03481 A40 2.02772 -0.00000 0.00000 -0.00000 0.00000 2.02772 A41 2.06348 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 A42 2.19144 0.00000 -0.00000 0.00001 0.00000 2.19144 A43 2.23783 0.00000 -0.00000 0.00001 0.00001 2.23784 A44 2.03730 -0.00001 -0.00001 -0.00003 -0.00004 2.03726 A45 2.00803 0.00000 0.00001 0.00002 0.00002 2.00806 A46 1.95940 -0.00001 -0.00000 -0.00002 -0.00003 1.95938 A47 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 A48 2.12742 0.00001 0.00000 0.00002 0.00003 2.12745 A49 1.95935 0.00000 -0.00000 0.00000 0.00000 1.95936 A50 2.09655 -0.00000 0.00000 0.00000 0.00001 2.09655 A51 2.22727 -0.00000 -0.00000 -0.00001 -0.00001 2.22726 A52 1.98792 -0.00000 0.00000 -0.00001 -0.00000 1.98792 A53 2.11357 0.00000 0.00000 0.00001 0.00002 2.11358 A54 2.18165 -0.00000 -0.00001 -0.00001 -0.00002 2.18164 A55 2.11832 0.00000 0.00001 0.00001 0.00001 2.11833 A56 2.08520 -0.00000 -0.00000 -0.00001 -0.00001 2.08519 A57 2.07966 0.00000 -0.00000 -0.00000 -0.00000 2.07966 A58 2.10540 -0.00000 0.00000 -0.00000 0.00000 2.10540 A59 2.11117 0.00000 0.00000 0.00001 0.00001 2.11118 A60 2.06660 -0.00000 -0.00000 -0.00001 -0.00001 2.06659 A61 2.08982 -0.00000 0.00000 -0.00000 0.00000 2.08982 A62 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A63 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A64 2.09602 0.00000 -0.00000 0.00000 0.00000 2.09602 A65 2.09336 -0.00000 -0.00000 -0.00001 -0.00001 2.09336 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A68 2.09486 0.00000 0.00000 0.00001 0.00001 2.09486 A69 2.09845 -0.00000 -0.00000 -0.00000 -0.00000 2.09845 A70 2.10559 0.00000 0.00000 0.00000 0.00001 2.10560 A71 2.08507 -0.00000 -0.00000 -0.00000 -0.00000 2.08506 A72 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A73 3.14236 0.00000 0.00000 -0.00000 0.00000 3.14236 A74 3.14155 -0.00000 -0.00002 -0.00003 -0.00004 3.14151 D1 -0.00809 -0.00000 0.00003 -0.00004 -0.00001 -0.00810 D2 3.08352 -0.00000 -0.00000 -0.00005 -0.00005 3.08347 D3 0.00290 0.00000 -0.00003 0.00003 0.00001 0.00291 D4 3.13879 0.00000 0.00001 0.00003 0.00004 3.13883 D5 -2.81250 -0.00000 -0.00011 -0.00025 -0.00036 -2.81286 D6 -0.68888 0.00000 -0.00009 -0.00023 -0.00032 -0.68920 D7 1.40709 -0.00000 -0.00014 -0.00028 -0.00042 1.40667 D8 0.00195 0.00001 -0.00008 0.00020 0.00012 0.00207 D9 3.13596 0.00000 0.00002 0.00001 0.00003 3.13598 D10 -0.00219 -0.00000 0.00003 -0.00013 -0.00011 -0.00230 D11 -3.14058 -0.00000 0.00003 -0.00005 -0.00002 -3.14060 D12 -0.00054 0.00000 -0.00008 0.00008 0.00001 -0.00054 D13 -3.13433 0.00000 -0.00007 0.00003 -0.00004 -3.13437 D14 -0.00089 -0.00000 0.00010 -0.00018 -0.00008 -0.00097 D15 -3.13504 0.00000 0.00000 0.00001 0.00001 -3.13502 D16 0.00182 0.00000 0.00003 0.00004 0.00007 0.00189 D17 3.14035 -0.00000 0.00003 -0.00004 -0.00001 3.14034 D18 3.13480 0.00000 0.00002 0.00009 0.00011 3.13491 D19 -0.00985 -0.00000 0.00002 0.00001 0.00003 -0.00981 D20 1.75657 0.00000 0.00002 0.00014 0.00017 1.75674 D21 -0.37397 0.00000 0.00001 0.00015 0.00016 -0.37381 D22 -2.44245 0.00000 0.00001 0.00017 0.00018 -2.44227 D23 -1.37551 0.00000 0.00003 0.00008 0.00012 -1.37540 D24 2.77713 -0.00000 0.00002 0.00009 0.00011 2.77724 D25 0.70866 0.00000 0.00002 0.00011 0.00013 0.70879 D26 0.01133 0.00000 -0.00002 0.00003 0.00001 0.01134 D27 -3.08251 0.00000 0.00001 0.00004 0.00005 -3.08246 D28 -0.00926 -0.00000 0.00000 -0.00001 -0.00001 -0.00927 D29 3.14154 -0.00000 0.00002 -0.00000 0.00001 3.14155 D30 1.14370 0.00000 -0.00006 0.00019 0.00013 1.14383 D31 -0.98583 0.00000 -0.00007 0.00019 0.00012 -0.98571 D32 -3.05198 0.00000 -0.00004 0.00020 0.00016 -3.05182 D33 -3.03679 0.00000 -0.00005 0.00017 0.00012 -3.03667 D34 1.11687 -0.00000 -0.00006 0.00017 0.00011 1.11697 D35 -0.94928 0.00000 -0.00003 0.00018 0.00014 -0.94914 D36 -0.95086 -0.00000 -0.00006 0.00015 0.00010 -0.95076 D37 -3.08039 -0.00000 -0.00007 0.00015 0.00009 -3.08030 D38 1.13665 -0.00000 -0.00003 0.00016 0.00012 1.13677 D39 -0.02440 -0.00000 0.00004 0.00001 0.00006 -0.02435 D40 -3.13340 -0.00000 0.00006 0.00002 0.00008 -3.13331 D41 2.02598 -0.00000 0.00005 0.00002 0.00007 2.02606 D42 -1.08301 -0.00000 0.00007 0.00002 0.00010 -1.08291 D43 -2.16542 0.00000 0.00006 0.00005 0.00011 -2.16531 D44 1.00878 0.00000 0.00008 0.00006 0.00014 1.00891 D45 0.11062 0.00000 -0.00003 0.00008 0.00005 0.11067 D46 -3.03789 0.00000 -0.00000 0.00010 0.00009 -3.03780 D47 -1.90249 0.00000 -0.00005 0.00007 0.00002 -1.90247 D48 1.23218 0.00000 -0.00002 0.00008 0.00007 1.23225 D49 2.26174 -0.00000 -0.00005 0.00004 -0.00001 2.26173 D50 -0.88678 -0.00000 -0.00002 0.00006 0.00004 -0.88674 D51 -3.12528 -0.00000 0.00002 0.00001 0.00003 -3.12525 D52 -0.02968 0.00000 0.00001 0.00004 0.00005 -0.02963 D53 -0.01439 -0.00000 0.00001 0.00000 0.00001 -0.01438 D54 3.08122 0.00000 -0.00001 0.00003 0.00003 3.08125 D55 0.05018 -0.00000 -0.00002 -0.00008 -0.00010 0.05008 D56 -3.12788 0.00000 -0.00004 0.00000 -0.00004 -3.12792 D57 -3.05979 -0.00000 0.00000 -0.00008 -0.00007 -3.05987 D58 0.04534 0.00000 -0.00002 0.00001 -0.00002 0.04532 D59 3.13665 0.00000 0.00002 0.00003 0.00005 3.13669 D60 -0.03523 -0.00000 0.00001 -0.00002 -0.00001 -0.03524 D61 0.03896 -0.00000 0.00003 0.00000 0.00003 0.03899 D62 -3.13291 -0.00000 0.00002 -0.00005 -0.00003 -3.13294 D63 -3.11504 -0.00000 -0.00001 -0.00003 -0.00004 -3.11508 D64 0.05838 -0.00000 -0.00002 -0.00003 -0.00005 0.05833 D65 0.05733 0.00000 -0.00001 0.00002 0.00002 0.05735 D66 -3.05243 0.00000 -0.00001 0.00002 0.00001 -3.05242 D67 -0.02693 -0.00000 -0.00001 -0.00001 -0.00003 -0.02695 D68 3.08148 -0.00000 -0.00001 -0.00001 -0.00002 3.08146 D69 3.08024 0.00000 -0.00000 0.00008 0.00008 3.08032 D70 -0.02422 -0.00000 0.00003 -0.00000 0.00003 -0.02419 D71 0.05614 0.00000 0.00008 0.00005 0.00013 0.05627 D72 -3.13993 0.00000 0.00005 0.00003 0.00008 -3.13985 D73 -3.07863 -0.00000 0.00006 0.00003 0.00008 -3.07855 D74 0.00848 -0.00000 0.00002 0.00002 0.00004 0.00852 D75 0.00289 -0.00000 0.00002 -0.00002 -0.00000 0.00289 D76 3.13486 -0.00000 0.00001 -0.00003 -0.00002 3.13483 D77 -3.13247 -0.00000 -0.00002 -0.00002 -0.00004 -3.13251 D78 -0.00051 -0.00000 -0.00004 -0.00003 -0.00006 -0.00057 D79 -3.03886 -0.00000 -0.00012 -0.00003 -0.00015 -3.03901 D80 0.10112 -0.00000 -0.00012 -0.00003 -0.00015 0.10097 D81 0.11301 -0.00000 -0.00011 -0.00002 -0.00013 0.11288 D82 -3.03020 -0.00000 -0.00010 -0.00002 -0.00012 -3.03032 D83 3.14122 -0.00000 0.00001 0.00000 0.00001 3.14123 D84 0.00683 -0.00000 0.00001 0.00000 0.00001 0.00684 D85 0.00124 0.00000 0.00001 0.00000 0.00001 0.00124 D86 -3.13315 -0.00000 0.00000 0.00000 0.00000 -3.13314 D87 3.14067 0.00000 -0.00001 -0.00000 -0.00001 3.14066 D88 0.00180 0.00000 -0.00001 -0.00000 -0.00001 0.00179 D89 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D90 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D91 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D92 -3.13933 -0.00000 -0.00001 -0.00000 -0.00001 -3.13933 D93 3.13511 0.00000 0.00000 -0.00000 0.00000 3.13511 D94 -0.00476 0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D95 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D96 3.14060 0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D98 -0.00271 0.00000 -0.00000 0.00000 0.00000 -0.00271 D99 -0.00015 -0.00000 0.00000 0.00000 0.00001 -0.00015 D100 3.14120 0.00000 0.00001 0.00000 0.00001 3.14120 D101 3.14133 -0.00000 0.00001 -0.00000 0.00000 3.14134 D102 -0.00051 0.00000 0.00001 0.00000 0.00001 -0.00050 D103 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13938 -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 0.001089 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-8.314010D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 -DE/DX = 0.0 ! ! R2 R(1,23) 1.678 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3705 -DE/DX = 0.0 ! ! R4 R(3,20) 1.4005 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9656 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4185 -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) 1.349 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3308 -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) 1.5631 -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) 1.5639 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4889 -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) 1.3909 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3958 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0878 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3687 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3742 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4184 -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) 1.4019 -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) 88.8643 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.3171 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8967 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7231 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3675 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.3521 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2786 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7042 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7359 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.448 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8145 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2767 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8045 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9186 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5878 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7038 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.809 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5007 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7816 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4176 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.6952 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.4085 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.4769 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.8923 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.4491 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9626 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1318 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.9148 -DE/DX = 0.0 ! ! A29 A(16,15,20) 116.9286 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4417 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9728 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5347 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.6829 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4023 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.8925 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.4957 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1905 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.2875 -DE/DX = 0.0 ! ! A39 A(18,19,20) 116.5851 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.1798 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.2285 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.5602 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2184 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7287 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0519 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2656 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7789 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8922 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.2627 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1233 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.6131 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.8996 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.0985 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9995 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.3706 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4734 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1559 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6304 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.961 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4073 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7377 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1602 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.102 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0929 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9408 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9663 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7413 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0264 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2323 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6417 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4656 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8926 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0441 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9976 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4637 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6726 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1661 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8392 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.1445 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.4698 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.62 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1119 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6772 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1255 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.942 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0311 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.584 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0511 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6243 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1041 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9291 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.6109 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.5642 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6441 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.4268 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.9419 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.811 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.1181 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.603 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6492 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6146 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5307 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.997 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5291 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.484 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.8658 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.9951 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9919 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.3899 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.4802 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4932 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.125 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.3983 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5304 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0804 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0517 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.0693 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7986 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.3383 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.0584 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.0046 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.5988 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.5881 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.8085 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.0656 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7003 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8243 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.541 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.8749 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.2141 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.3132 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.5978 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7165 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0183 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.2324 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5025 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4784 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.3451 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.285 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.8915 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.5429 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.5559 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.4848 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3874 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.2166 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.905 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.3924 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.486 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1656 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.614 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4775 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.029 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.1138 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.7935 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.4751 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.6175 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9785 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3916 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0709 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5161 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9472 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.1034 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1434 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9872 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.031 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8702 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6283 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2729 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0628 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9434 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8384 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1554 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) -0.0087 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9772 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9851 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.029 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1125 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9557 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8734 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109215 5.352250 7.709446 2 9 0 -0.402940 7.460978 1.399561 3 9 0 2.906874 10.178486 4.789020 4 8 0 2.649670 5.927500 5.019515 5 1 0 1.717096 5.726703 4.869924 6 7 0 5.328942 6.026806 1.714602 7 7 0 4.963200 8.100193 2.537631 8 7 0 4.768573 7.161424 3.505719 9 7 0 1.847885 7.739512 8.744152 10 7 0 0.002964 9.111115 16.005613 11 6 0 5.295377 7.371000 1.487986 12 6 0 4.991289 5.933931 2.990194 13 6 0 4.372697 7.534667 4.850019 14 6 0 2.844045 7.330097 5.104353 15 6 0 1.970860 8.116465 4.072410 16 6 0 1.141755 7.424032 3.180707 17 6 0 0.398406 8.154458 2.268530 18 6 0 0.408458 9.544704 2.226713 19 6 0 1.247654 10.252157 3.089051 20 6 0 1.997926 9.509169 3.959949 21 6 0 2.492486 7.848435 6.455106 22 6 0 2.146270 7.133478 7.576484 23 6 0 1.707829 5.514974 9.330618 24 6 0 1.609057 6.873517 9.725995 25 6 0 1.264681 7.336317 11.082184 26 6 0 1.131385 6.435446 12.149442 27 6 0 0.807118 6.888012 13.420135 28 6 0 0.609868 8.258332 13.640977 29 6 0 0.741452 9.168290 12.580278 30 6 0 1.067054 8.706735 11.315059 31 6 0 0.274327 8.729402 14.948629 32 1 0 5.526558 7.819460 0.533648 33 1 0 4.899521 5.029591 3.569800 34 1 0 1.087383 6.344603 3.144978 35 1 0 -0.267983 10.042919 1.535755 36 1 0 2.514247 8.923884 6.585244 37 1 0 1.551871 4.638060 9.940882 38 1 0 1.284844 5.374155 12.004567 39 1 0 0.708276 6.186630 14.238330 40 1 0 0.588558 10.226026 12.751920 41 1 0 1.168358 9.405645 10.495844 42 1 0 4.646972 8.574595 4.998210 43 1 0 4.914918 6.911850 5.561818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.111420 0.000000 3 F 5.697166 5.461515 0.000000 4 O 2.803343 4.977353 4.264993 0.000000 5 H 2.890823 4.421049 4.608740 0.965603 0.000000 6 N 6.838116 5.916973 5.705691 4.255680 4.805367 7 N 6.514914 5.522613 3.690059 4.028991 4.648681 8 N 5.293072 5.591975 3.770338 2.881648 3.637443 9 N 2.614943 7.686794 4.765828 4.218906 4.367853 10 N 9.348355 14.704573 11.635461 11.740307 11.764186 11 C 7.275545 5.699713 4.948106 4.642754 5.190888 12 C 5.560220 5.827495 5.059329 3.098607 3.781094 13 C 4.250015 5.892181 3.023597 2.362317 3.212686 14 C 3.352368 4.928034 2.866479 1.418541 1.973789 15 C 4.570346 3.634379 2.375202 2.479790 2.532072 16 C 5.073238 2.357949 3.645454 2.809739 2.462803 17 C 6.354746 1.370466 4.091695 4.194693 3.794758 18 C 7.108419 2.384211 3.634444 5.089886 4.824545 19 C 6.789656 3.656435 2.376622 4.939129 4.885859 20 C 5.599205 4.063844 1.400547 3.791544 3.900509 21 C 2.819788 5.838848 2.894253 2.403252 2.759669 22 C 1.786568 6.690299 4.197683 2.871565 3.080369 23 C 1.678031 8.434687 6.619076 4.432026 4.465726 24 C 2.575049 8.586194 6.081190 4.912105 4.990819 25 C 4.003138 9.825970 7.097790 6.376434 6.433327 26 C 4.673653 10.907145 8.446214 7.307466 7.337353 27 C 6.055245 12.094905 9.472715 8.653785 8.676566 28 C 6.773213 12.309095 9.344537 9.160960 9.196003 29 C 6.337029 11.368068 8.149432 8.444475 8.499762 30 C 5.033797 10.100985 6.938313 7.061352 7.130422 31 C 8.196203 13.625154 10.594706 10.586794 10.614993 32 H 8.322105 6.003104 5.525933 5.654998 6.139619 33 H 5.002658 6.223959 5.654048 2.823074 3.507723 34 H 4.781555 2.552221 4.551052 2.475602 1.937467 35 H 8.109741 2.589050 4.547728 6.130738 5.804045 36 H 3.766225 6.127102 2.225894 3.383514 3.714800 37 H 2.408320 9.205668 7.685964 5.204582 5.189129 38 H 4.373572 10.939360 8.819110 7.138620 7.156414 39 H 6.729424 12.949624 10.490863 9.424580 9.433784 40 H 7.175837 11.726236 8.293650 9.083810 9.145675 41 H 5.007917 9.433613 6.015609 6.654469 6.744383 42 H 4.916759 6.300161 2.375746 3.316140 4.087923 43 H 3.862205 6.775362 3.911569 2.528713 3.479850 6 7 8 9 10 6 N 0.000000 7 N 2.260547 0.000000 8 N 2.193051 1.362484 0.000000 9 N 8.029053 6.953861 6.025428 0.000000 10 N 15.559949 14.387928 13.518864 7.616683 0.000000 11 C 1.363575 1.320537 2.095876 8.041949 15.549892 12 C 1.322789 2.213209 1.349854 6.800672 14.296119 13 C 3.608170 2.452683 1.450231 4.645526 12.084165 14 C 4.400419 3.416420 2.507566 3.795799 11.405317 15 C 4.604633 3.363022 3.010057 4.688538 12.135209 16 C 4.651262 3.933724 3.650809 5.616945 12.985428 17 C 5.398511 4.573041 4.649206 6.648823 13.776030 18 C 6.070340 4.788420 5.130935 6.914310 13.791683 19 C 6.033209 4.329007 4.703522 6.217220 13.026465 20 C 5.316400 3.577857 3.659880 5.103215 12.216233 21 C 5.816889 4.638365 3.788330 2.380568 9.950089 22 C 6.761345 5.853176 4.842352 1.348984 8.919363 23 C 8.448559 7.964012 6.782949 2.304806 7.771380 24 C 8.873380 8.026680 6.982640 1.330790 6.857112 25 C 10.294883 9.341945 8.349291 2.443171 5.383493 26 C 11.254882 10.480511 9.405856 3.716176 4.827276 27 C 12.578079 11.712015 10.680052 4.865498 3.503362 28 C 13.018748 11.927314 11.010063 5.077476 2.585938 29 C 12.205609 10.946175 10.128812 4.240456 3.504505 30 C 10.840410 9.622427 8.779238 2.855658 4.826708 31 C 14.421950 13.282105 12.393425 6.476998 1.156096 32 H 2.155762 2.100507 3.136999 8.997299 16.479083 33 H 2.149559 3.240065 2.136812 6.590149 13.974425 34 H 4.487516 4.298015 3.787941 5.820213 13.199450 35 H 6.891060 5.669499 6.127860 7.857707 14.502361 36 H 6.327616 4.801981 4.203775 2.551011 9.751151 37 H 9.157870 8.856165 7.624032 3.337483 7.693393 38 H 11.075381 10.515915 9.357409 4.067215 5.622851 39 H 13.349902 12.596526 11.516300 5.822040 3.489035 40 H 12.725058 11.313195 10.599837 4.881687 3.488906 41 H 10.287722 8.912810 8.176791 2.511211 5.639367 42 H 4.211697 2.525769 2.058973 4.750192 11.958996 43 H 3.969356 3.249646 2.076353 4.496550 11.748912 11 12 13 14 15 11 C 0.000000 12 C 2.101016 0.000000 13 C 3.490185 2.530605 0.000000 14 C 4.369075 3.321085 1.563110 0.000000 15 C 4.276375 3.880418 2.590751 1.563884 0.000000 16 C 4.485610 4.132265 3.638383 2.570415 1.400719 17 C 5.020297 5.152292 4.779457 3.834398 2.393331 18 C 5.399323 5.884126 5.161122 4.372343 2.808481 19 C 5.220014 5.715912 4.500183 3.892086 2.459919 20 C 4.642796 4.762665 3.214098 2.602678 1.397500 21 C 5.723324 4.681342 2.491977 1.488893 2.453808 22 C 6.858797 5.528752 3.542815 2.576234 3.643565 23 C 8.821691 7.152455 5.590747 4.737825 5.872453 24 C 9.038874 7.595612 5.643577 4.805542 5.799900 25 C 10.406553 9.018569 6.966992 6.182951 7.088318 26 C 11.483935 9.951995 8.062008 7.305265 8.292707 27 C 12.757505 11.278352 9.304752 8.573024 9.499650 28 C 13.055136 11.748995 9.589761 8.872831 9.665915 29 C 12.124662 10.976880 8.695491 7.980558 8.660346 30 C 10.781201 9.612047 7.355119 6.604976 7.322654 31 C 14.430701 13.155552 10.963848 10.269921 11.024793 32 H 1.079500 3.142666 4.477003 5.322282 5.025339 33 H 3.157982 1.078052 2.862152 3.445601 4.284678 34 H 4.637492 3.928498 3.888021 2.810020 2.186357 35 H 6.171905 6.830748 6.229894 5.457015 3.893361 36 H 6.010672 5.291497 2.897373 2.200446 2.694723 37 H 9.640242 7.862629 6.501099 5.684083 6.834751 38 H 11.431109 9.762684 8.086421 7.339603 8.420807 39 H 13.602041 12.038630 10.167870 9.449792 10.424218 40 H 12.537207 11.536785 9.165324 8.482860 9.038524 41 H 10.115017 9.110564 6.756011 6.015314 6.600492 42 H 3.767061 3.335234 1.085650 2.193304 2.868547 43 H 4.117241 2.752345 1.090212 2.161647 3.512394 16 17 18 19 20 16 C 0.000000 17 C 1.384975 0.000000 18 C 2.438254 1.390911 0.000000 19 C 2.831591 2.407242 1.395839 0.000000 20 C 2.384962 2.693436 2.351973 1.368722 0.000000 21 C 3.567392 4.691080 5.009972 4.319469 3.037835 22 C 4.518443 5.680827 6.119972 5.538115 4.329578 23 C 6.464237 7.652095 8.269980 7.849193 6.699392 24 C 6.585001 7.662914 8.050833 7.456194 6.351785 25 C 7.902920 8.893833 9.166758 8.508382 7.482323 26 C 9.023061 10.056077 10.423563 9.832166 8.790135 27 C 10.258908 11.230726 11.511283 10.873952 9.888560 28 C 10.506961 11.374887 11.488288 10.757567 9.859696 29 C 9.568418 10.367144 10.365755 9.566315 8.718084 30 C 8.235205 9.088002 9.150628 8.371867 7.457082 31 C 11.871833 12.693733 12.748720 11.996488 11.150333 32 H 5.137098 5.424019 5.660202 5.545910 5.200567 33 H 4.472756 5.631885 6.508440 6.390810 5.351457 34 H 1.081388 2.125659 3.397764 3.911239 3.392307 35 H 3.398793 2.132444 1.087755 2.180290 3.360944 36 H 3.965371 4.868554 4.880222 3.948662 2.738855 37 H 7.323238 8.518247 9.213630 8.863308 7.726464 38 H 9.059966 10.163969 10.666207 10.162810 9.073186 39 H 11.135085 12.134434 12.475797 11.879641 10.878768 40 H 9.988260 10.687797 10.548774 9.685356 8.933027 41 H 7.578834 8.357450 8.305138 7.455430 6.589144 42 H 4.112622 5.067344 5.156289 4.244345 2.994806 43 H 4.490966 5.726141 6.193790 5.542657 4.221480 21 22 23 24 25 21 C 0.000000 22 C 1.374233 0.000000 23 C 3.785406 2.426680 0.000000 24 C 3.525567 2.230824 1.418350 0.000000 25 C 4.814521 3.620535 2.565473 1.473780 0.000000 26 C 6.022839 4.735947 3.020815 2.508620 1.402989 27 C 7.230111 6.000153 4.406888 3.780210 2.424120 28 C 7.439691 6.356407 5.225967 4.271204 2.797556 29 C 6.505833 5.581391 4.984064 3.763729 2.423671 30 C 5.136894 4.197236 3.812602 2.485876 1.404041 31 C 8.822486 7.771722 6.629443 5.701028 4.227397 32 H 6.653578 7.842095 9.863064 10.036974 11.387213 33 H 4.697307 5.297192 6.603751 7.219830 8.658461 34 H 3.897790 4.624047 6.271793 6.622814 8.000885 35 H 6.052765 7.126280 9.228543 8.980446 10.040371 36 H 1.083513 2.079306 4.450624 3.858456 4.929933 37 H 4.831345 3.488668 1.079686 2.246490 2.943746 38 H 6.194915 4.842023 2.710857 2.746833 2.168243 39 H 8.156199 6.880737 5.053302 4.652354 3.404795 40 H 6.994837 6.226995 5.928920 4.630007 3.405228 41 H 4.528331 3.826450 4.097085 2.683013 2.152950 42 H 2.700308 3.870119 6.063794 5.871502 7.070216 43 H 2.746513 3.431240 5.142037 5.317006 6.631654 26 27 28 29 30 26 C 0.000000 27 C 1.387309 0.000000 28 C 2.412379 1.401947 0.000000 29 C 2.793941 2.430914 1.403717 0.000000 30 C 2.420555 2.794040 2.412463 1.385578 0.000000 31 C 3.719170 2.451709 1.429842 2.453552 3.719107 32 H 12.496388 13.755081 14.006017 13.032186 11.700994 33 H 9.475523 10.827308 11.412910 10.752073 9.391391 34 H 9.005029 10.293332 10.679718 9.854834 8.504722 35 H 11.297010 12.342923 12.267509 11.124990 9.960045 36 H 6.250194 7.333130 7.338459 6.256433 4.951027 37 H 2.878392 4.209767 5.261601 5.305297 4.321750 38 H 1.082070 2.126927 3.384067 3.875846 3.410123 39 H 2.145783 1.082197 2.158348 3.411824 3.876230 40 H 3.876356 3.411248 2.159327 1.082424 2.145174 41 H 3.399683 3.875623 3.394128 2.140900 1.081598 42 H 8.250784 9.408393 9.544404 8.549462 7.261946 43 H 7.611759 8.867228 9.253069 8.471607 7.150347 31 32 33 34 35 31 C 0.000000 32 H 15.368981 0.000000 33 H 12.828046 4.170703 0.000000 34 H 12.069569 5.357287 4.054890 0.000000 35 H 13.487943 6.286867 7.481570 4.254897 0.000000 36 H 8.660327 6.849495 5.472472 4.530349 5.872852 37 H 6.591565 10.696518 7.207687 7.022275 10.157290 38 H 4.576716 12.472114 9.183132 8.914767 11.567396 39 H 2.675542 14.618491 11.520539 11.100952 13.310878 40 H 2.676594 13.396327 11.397310 10.373408 11.250313 41 H 4.591720 10.988868 9.002306 7.963150 9.096833 42 H 10.869904 4.612614 3.830299 4.591079 6.188809 43 H 10.627831 5.145906 2.740670 4.562116 7.271536 36 37 38 39 40 36 H 0.000000 37 H 5.527636 0.000000 38 H 6.594017 2.207246 0.000000 39 H 8.326092 4.645189 2.445863 0.000000 40 H 6.590277 6.328923 4.958226 4.305864 0.000000 41 H 4.163688 4.815074 4.306127 4.957816 2.469631 42 H 2.681268 7.036047 8.404508 10.324511 8.906064 43 H 3.295285 5.971299 7.553208 9.669728 9.022125 41 42 43 41 H 0.000000 42 H 6.558610 0.000000 43 H 6.678348 1.775998 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): 0.3068420 0.0580135 0.0547724 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94274 -24.69349 -24.68169 -19.17052 -14.41796 Alpha occ. eigenvalues -- -14.36791 -14.35416 -14.33530 -14.32252 -10.29892 Alpha occ. eigenvalues -- -10.28705 -10.27145 -10.27082 -10.26274 -10.25911 Alpha occ. eigenvalues -- -10.25253 -10.25224 -10.24680 -10.24047 -10.23529 Alpha occ. eigenvalues -- -10.23237 -10.22906 -10.21849 -10.21506 -10.21438 Alpha occ. eigenvalues -- -10.21210 -10.20775 -10.19486 -10.18294 -10.15071 Alpha occ. eigenvalues -- -8.02766 -5.98981 -5.98608 -5.98501 -1.22790 Alpha occ. eigenvalues -- -1.21140 -1.09892 -1.08216 -1.02180 -0.93717 Alpha occ. eigenvalues -- -0.92529 -0.90225 -0.87989 -0.86425 -0.86104 Alpha occ. eigenvalues -- -0.85373 -0.82156 -0.78925 -0.78702 -0.75869 Alpha occ. eigenvalues -- -0.74799 -0.73558 -0.68741 -0.67830 -0.64876 Alpha occ. eigenvalues -- -0.64651 -0.63092 -0.62099 -0.61862 -0.60880 Alpha occ. eigenvalues -- -0.59773 -0.58242 -0.56661 -0.56147 -0.54520 Alpha occ. eigenvalues -- -0.53519 -0.52891 -0.51908 -0.50977 -0.50567 Alpha occ. eigenvalues -- -0.49567 -0.48505 -0.47628 -0.47407 -0.47078 Alpha occ. eigenvalues -- -0.46988 -0.45798 -0.45595 -0.45044 -0.44665 Alpha occ. eigenvalues -- -0.44172 -0.43820 -0.43308 -0.42596 -0.42509 Alpha occ. eigenvalues -- -0.42092 -0.40621 -0.39804 -0.39249 -0.39014 Alpha occ. eigenvalues -- -0.38772 -0.38087 -0.37207 -0.36096 -0.35930 Alpha occ. eigenvalues -- -0.35075 -0.34316 -0.33899 -0.33186 -0.32885 Alpha occ. eigenvalues -- -0.30979 -0.30161 -0.29210 -0.28677 -0.27467 Alpha occ. eigenvalues -- -0.26489 -0.24708 -0.20374 Alpha virt. eigenvalues -- -0.17259 -0.09366 -0.04724 -0.03652 -0.02294 Alpha virt. eigenvalues -- -0.02076 -0.01788 -0.01195 -0.00589 -0.00425 Alpha virt. eigenvalues -- 0.00322 0.00531 0.00730 0.00886 0.01158 Alpha virt. eigenvalues -- 0.01340 0.01985 0.02183 0.02614 0.02907 Alpha virt. eigenvalues -- 0.03136 0.03458 0.03876 0.04036 0.04572 Alpha virt. eigenvalues -- 0.04722 0.05001 0.05260 0.05802 0.05941 Alpha virt. eigenvalues -- 0.06227 0.06403 0.06708 0.07087 0.07364 Alpha virt. eigenvalues -- 0.07601 0.07819 0.08145 0.08410 0.08532 Alpha virt. eigenvalues -- 0.08842 0.09388 0.09832 0.09866 0.10088 Alpha virt. eigenvalues -- 0.10466 0.10577 0.10652 0.10861 0.11354 Alpha virt. eigenvalues -- 0.11494 0.11671 0.12142 0.12251 0.12443 Alpha virt. eigenvalues -- 0.12585 0.12730 0.12916 0.13019 0.13095 Alpha virt. eigenvalues -- 0.13278 0.13532 0.13622 0.13838 0.14005 Alpha virt. eigenvalues -- 0.14155 0.14392 0.14543 0.14815 0.14889 Alpha virt. eigenvalues -- 0.15400 0.15641 0.15799 0.16046 0.16104 Alpha virt. eigenvalues -- 0.16523 0.16738 0.16928 0.17393 0.17527 Alpha virt. eigenvalues -- 0.17919 0.18240 0.18447 0.18523 0.18742 Alpha virt. eigenvalues -- 0.18823 0.19012 0.19309 0.19602 0.19809 Alpha virt. eigenvalues -- 0.19973 0.20319 0.20549 0.20681 0.21009 Alpha virt. eigenvalues -- 0.21175 0.21637 0.21845 0.22231 0.22456 Alpha virt. eigenvalues -- 0.22682 0.22710 0.22930 0.23305 0.23382 Alpha virt. eigenvalues -- 0.23757 0.23898 0.24013 0.24223 0.24426 Alpha virt. eigenvalues -- 0.24855 0.25012 0.25231 0.25708 0.25740 Alpha virt. eigenvalues -- 0.25873 0.26130 0.26380 0.26569 0.26876 Alpha virt. eigenvalues -- 0.27099 0.27312 0.27530 0.27965 0.28248 Alpha virt. eigenvalues -- 0.28464 0.28681 0.28873 0.29124 0.29364 Alpha virt. eigenvalues -- 0.29963 0.30028 0.30302 0.30446 0.30735 Alpha virt. eigenvalues -- 0.30995 0.31133 0.31342 0.31696 0.32120 Alpha virt. eigenvalues -- 0.32418 0.32753 0.33276 0.33395 0.33859 Alpha virt. eigenvalues -- 0.34181 0.34571 0.34717 0.34972 0.35236 Alpha virt. eigenvalues -- 0.35760 0.36089 0.36123 0.36675 0.36895 Alpha virt. eigenvalues -- 0.37150 0.37331 0.37925 0.38456 0.38890 Alpha virt. eigenvalues -- 0.39003 0.39796 0.40199 0.40490 0.40862 Alpha virt. eigenvalues -- 0.41500 0.41843 0.42155 0.42771 0.43185 Alpha virt. eigenvalues -- 0.43480 0.43786 0.44168 0.44450 0.45316 Alpha virt. eigenvalues -- 0.45568 0.45871 0.46789 0.47206 0.47814 Alpha virt. eigenvalues -- 0.48634 0.49003 0.49915 0.50502 0.51057 Alpha virt. eigenvalues -- 0.52203 0.52492 0.53024 0.53522 0.54283 Alpha virt. eigenvalues -- 0.54452 0.55280 0.56069 0.56534 0.57120 Alpha virt. eigenvalues -- 0.57181 0.57397 0.58720 0.59116 0.59556 Alpha virt. eigenvalues -- 0.59789 0.60194 0.60366 0.60700 0.61412 Alpha virt. eigenvalues -- 0.61627 0.62161 0.62407 0.62829 0.62900 Alpha virt. eigenvalues -- 0.63259 0.63689 0.64181 0.64429 0.64575 Alpha virt. eigenvalues -- 0.65175 0.65923 0.66394 0.66704 0.67408 Alpha virt. eigenvalues -- 0.67656 0.68038 0.68571 0.68811 0.69342 Alpha virt. eigenvalues -- 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Alpha virt. eigenvalues -- 2.33977 2.34865 2.37765 2.38811 2.38975 Alpha virt. eigenvalues -- 2.40851 2.41830 2.42333 2.43299 2.43981 Alpha virt. eigenvalues -- 2.45140 2.45756 2.47541 2.50489 2.52233 Alpha virt. eigenvalues -- 2.57031 2.58185 2.59101 2.59277 2.59540 Alpha virt. eigenvalues -- 2.60526 2.61011 2.61443 2.62470 2.63274 Alpha virt. eigenvalues -- 2.64574 2.66017 2.66457 2.67030 2.67204 Alpha virt. eigenvalues -- 2.68203 2.69006 2.69373 2.70967 2.71359 Alpha virt. eigenvalues -- 2.71442 2.72372 2.73641 2.73910 2.76049 Alpha virt. eigenvalues -- 2.76347 2.76745 2.78133 2.78408 2.79101 Alpha virt. eigenvalues -- 2.79246 2.79716 2.81048 2.82510 2.82878 Alpha virt. eigenvalues -- 2.83677 2.84936 2.85249 2.86627 2.87348 Alpha virt. eigenvalues -- 2.88491 2.88649 2.89522 2.90726 2.91890 Alpha virt. eigenvalues -- 2.92063 2.93046 2.95098 2.96416 2.96615 Alpha virt. eigenvalues -- 2.97044 2.98833 2.99515 3.01400 3.01766 Alpha virt. eigenvalues -- 3.04297 3.06241 3.06331 3.07027 3.07836 Alpha virt. eigenvalues -- 3.09711 3.10535 3.11528 3.11800 3.12725 Alpha virt. eigenvalues -- 3.13224 3.14917 3.17506 3.19031 3.19132 Alpha virt. eigenvalues -- 3.19639 3.20496 3.24114 3.25767 3.26560 Alpha virt. eigenvalues -- 3.31081 3.33617 3.35842 3.38697 3.41927 Alpha virt. eigenvalues -- 3.42182 3.45484 3.46985 3.50710 3.51414 Alpha virt. eigenvalues -- 3.53624 3.56608 3.56796 3.60780 3.63743 Alpha virt. eigenvalues -- 3.66257 3.66805 3.67088 3.71316 3.74695 Alpha virt. eigenvalues -- 3.78521 3.80299 3.81279 3.82955 3.84503 Alpha virt. eigenvalues -- 3.85660 3.86741 3.89247 3.89983 3.91272 Alpha virt. eigenvalues -- 3.93205 3.94744 3.95388 3.96642 3.96700 Alpha virt. eigenvalues -- 3.98913 3.99914 4.01728 4.04036 4.05199 Alpha virt. eigenvalues -- 4.07786 4.10790 4.12203 4.13288 4.14485 Alpha virt. eigenvalues -- 4.17365 4.19284 4.23402 4.28828 4.42162 Alpha virt. eigenvalues -- 4.46826 4.55166 4.60194 4.63776 4.80067 Alpha virt. eigenvalues -- 4.81575 4.81803 4.84676 4.86540 5.06955 Alpha virt. eigenvalues -- 5.11490 5.19993 5.42950 5.44835 5.69968 Alpha virt. eigenvalues -- 6.34379 6.41524 6.45223 6.52646 6.68455 Alpha virt. eigenvalues -- 6.77973 8.01492 17.24781 17.48343 17.51606 Alpha virt. eigenvalues -- 23.51161 23.57601 23.68783 23.75984 23.79230 Alpha virt. eigenvalues -- 23.86534 23.87303 23.90835 23.92481 23.93131 Alpha virt. eigenvalues -- 23.93320 23.94314 23.97964 24.00316 24.05817 Alpha virt. eigenvalues -- 24.06418 24.08494 24.09288 24.15196 24.16467 Alpha virt. eigenvalues -- 24.44236 35.47011 35.52958 35.62349 35.67636 Alpha virt. eigenvalues -- 35.87620 49.95870 66.80188 66.84597 189.19286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.150120 -0.000242 -0.001192 0.094573 -0.103247 -0.001994 2 F -0.000242 9.200626 0.000458 -0.000119 0.002274 0.000192 3 F -0.001192 0.000458 9.141948 -0.002305 -0.001244 -0.000163 4 O 0.094573 -0.000119 -0.002305 7.922775 0.200951 0.003424 5 H -0.103247 0.002274 -0.001244 0.200951 0.546768 -0.000728 6 N -0.001994 0.000192 -0.000163 0.003424 -0.000728 6.682222 7 N 0.008860 0.000315 -0.007717 0.014863 -0.010354 -0.031348 8 N 0.048726 -0.000508 0.000911 0.070462 -0.046360 -0.003336 9 N 0.192075 -0.000001 -0.002565 0.001018 -0.004357 -0.000103 10 N 0.000027 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000977 -0.001029 -0.000100 -0.004414 0.000813 0.271826 12 C 0.014938 -0.001301 -0.000037 -0.003049 0.003146 0.355263 13 C -0.250629 0.000355 0.032334 -0.426610 0.247173 0.019337 14 C -0.197709 0.016262 -0.197512 0.598912 -0.005440 0.050790 15 C 0.226135 -0.046417 -0.741597 0.031696 -0.063505 -0.037879 16 C -0.052256 -0.253422 -0.000777 0.107316 -0.108202 -0.008043 17 C -0.096389 0.475692 -0.041284 0.052014 -0.030178 0.012182 18 C -0.010845 -0.169026 0.120319 -0.004346 0.019350 -0.003558 19 C 0.082867 -0.008441 -0.400311 0.083749 -0.051334 0.004040 20 C 0.229520 0.009614 0.975621 0.046221 -0.057300 -0.008496 21 C -0.547408 0.004701 0.153459 -0.108351 0.010785 0.023330 22 C -1.741237 0.000198 0.101857 -0.462768 0.121338 0.019128 23 C -5.486156 0.000041 0.001221 0.003991 0.027118 -0.000254 24 C 3.757052 -0.000021 -0.007406 -0.085524 0.066219 0.000535 25 C 0.440623 0.000002 -0.000352 -0.000193 0.007554 0.000003 26 C -0.617814 0.000001 0.000030 -0.003316 0.008208 0.000001 27 C -0.317375 0.000000 0.000007 -0.000107 0.000960 -0.000000 28 C -0.042582 0.000000 -0.000002 0.000005 -0.000121 0.000000 29 C 0.125253 -0.000000 -0.000059 0.000551 -0.001924 -0.000001 30 C 0.761920 -0.000003 0.000153 0.004398 -0.008312 -0.000007 31 C -0.022186 0.000000 -0.000000 0.000002 -0.000009 -0.000000 32 H 0.000136 -0.000106 -0.000038 -0.000217 0.000261 -0.070340 33 H 0.002400 -0.000074 -0.000201 -0.001934 -0.000051 -0.051720 34 H 0.019421 -0.026539 0.000059 0.012848 -0.041848 0.002950 35 H -0.000088 -0.005093 0.004313 -0.000560 0.000277 -0.000207 36 H 0.023861 -0.000305 0.017840 0.025331 0.008183 -0.000869 37 H -0.264541 0.000001 -0.000002 -0.000826 -0.002499 0.000003 38 H 0.052436 -0.000000 0.000003 0.000059 0.000477 -0.000000 39 H -0.001531 -0.000000 -0.000000 0.000001 -0.000002 -0.000000 40 H -0.000865 0.000000 0.000002 0.000001 0.000014 -0.000000 41 H 0.008196 -0.000000 -0.000017 0.000038 -0.000157 0.000002 42 H -0.011604 0.000085 -0.026031 0.001341 -0.005004 0.008012 43 H -0.045357 0.000009 0.009244 0.004805 0.005065 -0.000124 7 8 9 10 11 12 1 S 0.008860 0.048726 0.192075 0.000027 -0.000977 0.014938 2 F 0.000315 -0.000508 -0.000001 -0.000000 -0.001029 -0.001301 3 F -0.007717 0.000911 -0.002565 0.000000 -0.000100 -0.000037 4 O 0.014863 0.070462 0.001018 -0.000000 -0.004414 -0.003049 5 H -0.010354 -0.046360 -0.004357 0.000000 0.000813 0.003146 6 N -0.031348 -0.003336 -0.000103 -0.000000 0.271826 0.355263 7 N 6.996462 0.122925 0.001381 0.000000 0.187231 0.000970 8 N 0.122925 8.005352 0.003427 0.000000 -0.217796 0.308036 9 N 0.001381 0.003427 7.067416 -0.000000 0.000289 0.003202 10 N 0.000000 0.000000 -0.000000 6.975257 -0.000000 -0.000000 11 C 0.187231 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-0.212857 1.502596 11.769331 0.205936 0.391313 1.102884 22 C -0.052552 1.346736 0.205936 25.059102 1.341075 -8.043937 23 C -0.025133 -0.059541 0.391313 1.341075 18.954900 -6.937477 24 C -0.077547 -0.024200 1.102884 -8.043937 -6.937477 18.219270 25 C -0.012095 0.023812 -0.005678 -0.415524 -1.037705 1.011501 26 C -0.003663 -0.002689 0.291987 -2.047405 1.079030 -0.380158 27 C 0.000060 -0.001438 0.027338 0.657388 -0.436496 0.082750 28 C 0.000070 0.002281 -0.027411 -0.106919 -0.224437 -0.820446 29 C 0.004415 -0.010476 0.089981 -0.296913 0.249843 0.121379 30 C 0.013448 0.026977 -0.422378 0.124587 -2.585098 0.155313 31 C -0.000008 -0.000010 -0.003790 0.052274 -0.018417 0.356467 32 H 0.004411 -0.003383 0.001115 0.000744 0.000034 0.000034 33 H -0.002973 0.010509 0.011155 -0.001059 -0.002818 0.001593 34 H 0.058815 0.106249 0.062472 0.041341 0.001603 -0.009313 35 H -0.234479 0.196019 -0.003327 -0.003411 0.000085 -0.000154 36 H 0.131550 0.179851 0.248232 0.101856 -0.029615 -0.094188 37 H 0.000539 0.001014 0.004332 0.190726 0.660591 -0.272261 38 H -0.000179 -0.000076 0.005217 -0.096694 -0.078697 0.006000 39 H 0.000007 -0.000003 -0.000231 0.009159 0.016995 0.006351 40 H -0.000127 -0.000316 0.002179 0.003894 0.005656 0.003006 41 H 0.002282 0.004146 -0.003187 -0.023507 0.002446 0.024886 42 H 0.015739 -0.017577 0.169836 0.118387 0.002066 0.020360 43 H -0.025948 -0.092826 -0.108062 -0.065517 0.052548 -0.060429 25 26 27 28 29 30 1 S 0.440623 -0.617814 -0.317375 -0.042582 0.125253 0.761920 2 F 0.000002 0.000001 0.000000 0.000000 -0.000000 -0.000003 3 F -0.000352 0.000030 0.000007 -0.000002 -0.000059 0.000153 4 O -0.000193 -0.003316 -0.000107 0.000005 0.000551 0.004398 5 H 0.007554 0.008208 0.000960 -0.000121 -0.001924 -0.008312 6 N 0.000003 0.000001 -0.000000 0.000000 -0.000001 -0.000007 7 N 0.000031 -0.000010 0.000002 0.000000 0.000002 0.000052 8 N -0.001123 -0.000389 0.000014 0.000004 0.000136 0.001482 9 N -0.429559 -0.251845 -0.054165 0.007212 0.194630 0.517852 10 N 0.044157 0.043791 -0.045515 0.947270 0.038664 0.004266 11 C 0.000024 0.000034 -0.000001 0.000001 -0.000000 -0.000008 12 C -0.000368 -0.000161 0.000006 0.000002 0.000096 0.000672 13 C -0.000801 -0.004710 -0.003179 -0.000162 0.001485 -0.011312 14 C -0.157663 -0.091373 0.046526 -0.010163 0.045699 0.035139 15 C 0.056897 0.043977 0.004881 0.000283 0.000866 -0.014047 16 C -0.015739 -0.000111 0.001140 -0.000054 0.002948 -0.002010 17 C -0.006928 -0.000893 0.000137 -0.000138 0.000909 -0.002222 18 C 0.003127 0.000880 0.000039 0.000085 -0.000619 -0.000436 19 C -0.012095 -0.003663 0.000060 0.000070 0.004415 0.013448 20 C 0.023812 -0.002689 -0.001438 0.002281 -0.010476 0.026977 21 C -0.005678 0.291987 0.027338 -0.027411 0.089981 -0.422378 22 C -0.415524 -2.047405 0.657388 -0.106919 -0.296913 0.124587 23 C -1.037705 1.079030 -0.436496 -0.224437 0.249843 -2.585098 24 C 1.011501 -0.380158 0.082750 -0.820446 0.121379 0.155313 25 C 10.065835 1.282214 -2.825638 0.506965 -1.797487 0.532866 26 C 1.282214 10.085424 -0.540149 0.907735 -1.015556 -0.923934 27 C -2.825638 -0.540149 11.969345 -1.127907 -2.114434 -0.532828 28 C 0.506965 0.907735 -1.127907 16.235524 -0.001177 0.003133 29 C -1.797487 -1.015556 -2.114434 -0.001177 12.232185 -1.213993 30 C 0.532866 -0.923934 -0.532828 0.003133 -1.213993 9.760062 31 C -2.120711 -1.763505 1.621756 -12.336669 -0.498135 -0.294112 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000001 33 H 0.000207 -0.000007 0.000002 -0.000001 -0.000011 0.000021 34 H -0.001215 -0.000652 -0.000097 0.000043 0.000099 0.001047 35 H 0.000066 0.000016 0.000002 0.000001 -0.000016 -0.000035 36 H 0.058519 0.007053 0.005768 -0.001025 -0.039198 -0.026819 37 H -0.089088 -0.003465 0.047972 0.000668 -0.004668 -0.080599 38 H -0.038322 0.529364 0.010266 -0.001485 -0.049084 0.015928 39 H 0.072723 -0.030044 0.256977 -0.003312 0.084392 0.011152 40 H 0.047308 0.028024 0.055218 -0.034508 0.299856 -0.027839 41 H -0.080178 -0.014312 -0.036755 -0.044886 0.054036 0.431571 42 H -0.000588 0.000339 -0.000271 -0.000092 -0.000351 -0.001771 43 H -0.002665 0.000281 0.000505 -0.000114 0.000362 -0.003296 31 32 33 34 35 36 1 S -0.022186 0.000136 0.002400 0.019421 -0.000088 0.023861 2 F 0.000000 -0.000106 -0.000074 -0.026539 -0.005093 -0.000305 3 F -0.000000 -0.000038 -0.000201 0.000059 0.004313 0.017840 4 O 0.000002 -0.000217 -0.001934 0.012848 -0.000560 0.025331 5 H -0.000009 0.000261 -0.000051 -0.041848 0.000277 0.008183 6 N -0.000000 -0.070340 -0.051720 0.002950 -0.000207 -0.000869 7 N 0.000000 -0.075994 0.006484 0.004081 0.001692 -0.000941 8 N -0.000000 0.013132 -0.081484 0.015726 -0.000566 -0.002378 9 N -0.003415 -0.000001 -0.000446 0.001109 0.000070 -0.071897 10 N -0.766536 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 11 C 0.000000 0.437546 0.024677 0.009041 0.000603 0.000581 12 C 0.000000 0.021262 0.423573 -0.015012 0.000052 -0.002752 13 C 0.000088 0.012576 0.002290 -0.095763 -0.002863 -0.029474 14 C -0.000336 -0.005813 0.004188 -0.126014 -0.010183 -0.221830 15 C -0.000255 0.001006 0.020392 -0.163125 -0.007119 -0.079238 16 C 0.000041 -0.000200 -0.010971 0.499064 -0.080361 -0.014422 17 C 0.000002 -0.006096 -0.014005 -0.036591 -0.318761 -0.027302 18 C 0.000000 -0.004525 0.000564 -0.089246 0.658150 0.003766 19 C -0.000008 0.004411 -0.002973 0.058815 -0.234479 0.131550 20 C -0.000010 -0.003383 0.010509 0.106249 0.196019 0.179851 21 C -0.003790 0.001115 0.011155 0.062472 -0.003327 0.248232 22 C 0.052274 0.000744 -0.001059 0.041341 -0.003411 0.101856 23 C -0.018417 0.000034 -0.002818 0.001603 0.000085 -0.029615 24 C 0.356467 0.000034 0.001593 -0.009313 -0.000154 -0.094188 25 C -2.120711 0.000001 0.000207 -0.001215 0.000066 0.058519 26 C -1.763505 0.000000 -0.000007 -0.000652 0.000016 0.007053 27 C 1.621756 -0.000000 0.000002 -0.000097 0.000002 0.005768 28 C -12.336669 0.000000 -0.000001 0.000043 0.000001 -0.001025 29 C -0.498135 0.000000 -0.000011 0.000099 -0.000016 -0.039198 30 C -0.294112 0.000001 0.000021 0.001047 -0.000035 -0.026819 31 C 23.730252 0.000000 0.000000 0.000002 -0.000000 -0.001029 32 H 0.000000 0.470895 0.000512 -0.000466 -0.000190 0.000215 33 H 0.000000 0.000512 0.460513 -0.002796 -0.000028 -0.000135 34 H 0.000002 -0.000466 -0.002796 0.581040 -0.003305 -0.006842 35 H -0.000000 -0.000190 -0.000028 -0.003305 0.587150 0.000166 36 H -0.001029 0.000215 -0.000135 -0.006842 0.000166 0.562887 37 H 0.003340 -0.000000 -0.000252 0.000647 -0.000002 0.001001 38 H 0.040651 0.000000 0.000020 -0.000069 0.000000 -0.000424 39 H -0.133376 -0.000000 -0.000000 -0.000000 -0.000000 0.000028 40 H -0.088046 -0.000000 -0.000000 -0.000004 0.000000 0.000892 41 H 0.036672 0.000000 0.000007 0.000106 -0.000018 -0.010637 42 H 0.000012 -0.000867 0.001758 0.007611 -0.000986 -0.029989 43 H 0.000011 0.000539 -0.009395 -0.004972 0.000253 -0.002406 37 38 39 40 41 42 1 S -0.264541 0.052436 -0.001531 -0.000865 0.008196 -0.011604 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000085 3 F -0.000002 0.000003 -0.000000 0.000002 -0.000017 -0.026031 4 O -0.000826 0.000059 0.000001 0.000001 0.000038 0.001341 5 H -0.002499 0.000477 -0.000002 0.000014 -0.000157 -0.005004 6 N 0.000003 -0.000000 -0.000000 -0.000000 0.000002 0.008012 7 N 0.000034 -0.000004 0.000000 0.000000 -0.000010 0.008778 8 N 0.000165 -0.000031 0.000000 -0.000002 0.000127 -0.046732 9 N -0.014152 0.005548 -0.000099 -0.000549 0.008579 -0.006897 10 N 0.000029 -0.000595 0.001671 0.001487 -0.000662 -0.000000 11 C 0.000032 0.000000 -0.000000 -0.000000 0.000002 0.003703 12 C -0.000088 -0.000005 0.000000 -0.000000 0.000003 -0.016367 13 C -0.007259 0.001472 -0.000038 0.000058 0.000170 0.275950 14 C 0.004946 -0.004210 0.000400 0.000907 -0.009934 -0.047176 15 C -0.009165 0.001146 -0.000030 0.000287 -0.006316 -0.129814 16 C 0.004565 -0.000696 0.000011 0.000013 -0.000597 0.004540 17 C 0.001098 -0.000160 0.000002 0.000020 -0.000766 0.018766 18 C -0.000124 0.000026 -0.000001 -0.000012 0.000004 -0.009775 19 C 0.000539 -0.000179 0.000007 -0.000127 0.002282 0.015739 20 C 0.001014 -0.000076 -0.000003 -0.000316 0.004146 -0.017577 21 C 0.004332 0.005217 -0.000231 0.002179 -0.003187 0.169836 22 C 0.190726 -0.096694 0.009159 0.003894 -0.023507 0.118387 23 C 0.660591 -0.078697 0.016995 0.005656 0.002446 0.002066 24 C -0.272261 0.006000 0.006351 0.003006 0.024886 0.020360 25 C -0.089088 -0.038322 0.072723 0.047308 -0.080178 -0.000588 26 C -0.003465 0.529364 -0.030044 0.028024 -0.014312 0.000339 27 C 0.047972 0.010266 0.256977 0.055218 -0.036755 -0.000271 28 C 0.000668 -0.001485 -0.003312 -0.034508 -0.044886 -0.000092 29 C -0.004668 -0.049084 0.084392 0.299856 0.054036 -0.000351 30 C -0.080599 0.015928 0.011152 -0.027839 0.431571 -0.001771 31 C 0.003340 0.040651 -0.133376 -0.088046 0.036672 0.000012 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000867 33 H -0.000252 0.000020 -0.000000 -0.000000 0.000007 0.001758 34 H 0.000647 -0.000069 -0.000000 -0.000004 0.000106 0.007611 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000986 36 H 0.001001 -0.000424 0.000028 0.000892 -0.010637 -0.029989 37 H 0.433567 -0.037485 0.005801 -0.000405 0.001958 0.000073 38 H -0.037485 0.580510 -0.036536 0.003627 -0.006854 -0.000027 39 H 0.005801 -0.036536 0.489848 -0.003776 0.003522 0.000000 40 H -0.000405 0.003627 -0.003776 0.487164 -0.025864 -0.000017 41 H 0.001958 -0.006854 0.003522 -0.025864 0.495457 0.000497 42 H 0.000073 -0.000027 0.000000 -0.000017 0.000497 0.475468 43 H 0.000117 0.000171 -0.000006 0.000040 -0.000710 -0.028512 43 1 S -0.045357 2 F 0.000009 3 F 0.009244 4 O 0.004805 5 H 0.005065 6 N -0.000124 7 N -0.007093 8 N -0.012289 9 N 0.005695 10 N 0.000000 11 C -0.004394 12 C -0.001169 13 C 0.476450 14 C 0.121767 15 C -0.025554 16 C 0.024977 17 C 0.022320 18 C -0.001017 19 C -0.025948 20 C -0.092826 21 C -0.108062 22 C -0.065517 23 C 0.052548 24 C -0.060429 25 C -0.002665 26 C 0.000281 27 C 0.000505 28 C -0.000114 29 C 0.000362 30 C -0.003296 31 C 0.000011 32 H 0.000539 33 H -0.009395 34 H -0.004972 35 H 0.000253 36 H -0.002406 37 H 0.000117 38 H 0.000171 39 H -0.000006 40 H 0.000040 41 H -0.000710 42 H -0.028512 43 H 0.499433 Mulliken charges: 1 1 S -0.424914 2 F -0.198182 3 F -0.128865 4 O -0.176706 5 H 0.265243 6 N -0.234067 7 N -0.140097 8 N 0.129210 9 N 0.296976 10 N -0.237441 11 C -0.109189 12 C 0.043871 13 C -0.690565 14 C 0.875802 15 C 1.328987 16 C -0.164563 17 C -0.579904 18 C 0.099968 19 C -0.652238 20 C -0.947965 21 C -0.469622 22 C 0.191886 23 C 0.787605 24 C -0.892929 25 C 0.885188 26 C -0.612229 27 C -0.752705 28 C 2.172326 29 C -0.503684 30 C -0.250981 31 C -1.791025 32 H 0.203814 33 H 0.209496 34 H 0.198498 35 H 0.222833 36 H 0.316125 37 H 0.423664 38 H 0.098711 39 H 0.249943 40 H 0.242678 41 H 0.190660 42 H 0.247129 43 H 0.277257 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.424914 2 F -0.198182 3 F -0.128865 4 O 0.088537 6 N -0.234067 7 N -0.140097 8 N 0.129210 9 N 0.296976 10 N -0.237441 11 C 0.094625 12 C 0.253367 13 C -0.166179 14 C 0.875802 15 C 1.328987 16 C 0.033934 17 C -0.579904 18 C 0.322801 19 C -0.652238 20 C -0.947965 21 C -0.153497 22 C 0.191886 23 C 1.211269 24 C -0.892929 25 C 0.885188 26 C -0.513518 27 C -0.502761 28 C 2.172326 29 C -0.261006 30 C -0.060321 31 C -1.791025 Electronic spatial extent (au): = 102068.1188 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9871 Y= -14.7214 Z= 13.4106 Tot= 19.9383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.1824 YY= -412.8679 ZZ= -107.9533 XY= -12.6571 XZ= 52.1135 YZ= -10.4407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.1521 YY= -176.5333 ZZ= 128.3812 XY= -12.6571 XZ= 52.1135 YZ= -10.4407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.2169 YYY= -7010.1813 ZZZ= -4552.5341 XYY= -663.7244 XXY= -1455.3896 XXZ= -1148.3997 XZZ= 200.5697 YZZ= -1935.0657 YYZ= -2088.2093 XYZ= 246.4525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8203.7940 YYYY= -98329.9514 ZZZZ= -107391.4805 XXXY= -8610.3506 XXXZ= -5483.0645 YYYX= -12356.1052 YYYZ= -40788.3248 ZZZX= 202.4029 ZZZY= -48769.0611 XXYY= -13109.6832 XXZZ= -12413.9427 YYZZ= -34372.4344 XXYZ= -9129.8172 YYXZ= -1051.5355 ZZXY= 650.7250 N-N= 2.788565288103D+03 E-N=-9.688628547535D+03 KE= 1.749223999644D+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=dmso)\\gaussian input\\0,1\S,2.1092147416,5.3522498023,7 .7094460828\F,-0.4029395304,7.4609777994,1.3995611548\F,2.906874011,10 .1784859518,4.7890199568\O,2.6496695121,5.9274997798,5.0195149706\H,1. 7170960631,5.7267032318,4.8699241378\N,5.3289419915,6.0268063431,1.714 6016753\N,4.9632004095,8.1001925969,2.5376306735\N,4.7685732413,7.1614 236344,3.5057194712\N,1.8478852316,7.739511712,8.744151723\N,0.0029639 14,9.1111145701,16.0056133265\C,5.2953772359,7.3709996586,1.4879855692 \C,4.9912894416,5.9339308878,2.9901944161\C,4.3726974414,7.5346673896, 4.8500189967\C,2.8440454346,7.330097375,5.1043528482\C,1.9708598346,8. 1164650275,4.0724099289\C,1.1417550519,7.4240320198,3.1807065125\C,0.3 984064216,8.1544583182,2.2685303751\C,0.4084576511,9.5447043846,2.2267 127253\C,1.2476541097,10.2521568583,3.0890514644\C,1.9979256556,9.5091 693531,3.9599487102\C,2.4924856772,7.8484345714,6.4551062279\C,2.14627 04701,7.1334779981,7.5764838948\C,1.7078292002,5.5149735387,9.33061845 25\C,1.6090570842,6.8735168098,9.7259945723\C,1.2646814799,7.336317021 6,11.0821835521\C,1.1313845605,6.435445523,12.1494421096\C,0.807118099 1,6.888012221,13.4201348973\C,0.609867973,8.2583323799,13.6409773263\C ,0.7414520297,9.1682903501,12.5802776382\C,1.0670540642,8.7067345375,1 1.3150594929\C,0.2743273724,8.7294015881,14.9486290801\H,5.526558172,7 .8194603944,0.5336483595\H,4.8995211672,5.0295908203,3.5698001311\H,1. 0873825249,6.3446032269,3.1449784811\H,-0.2679831072,10.0429186496,1.5 357551696\H,2.5142469996,8.9238838327,6.5852444048\H,1.5518714215,4.63 80597346,9.9408824273\H,1.2848439082,5.3741550001,12.0045668013\H,0.70 82764707,6.1866296399,14.2383303758\H,0.588557655,10.2260256389,12.751 920404\H,1.1683582457,9.4056453069,10.4958435942\H,4.6469718568,8.5745 947552,4.9982101883\H,4.9149178118,6.9118497672,5.5618176999\\Version= ES64L-G16RevA.03\HF=-1755.1345231\RMSD=6.619e-09\RMSF=8.569e-06\Dipole =0.3883642,-5.7918406,5.2761336\Quadrupole=35.7999278,-131.2482109,95. 448283,-9.4102343,38.7450732,-7.7624193\PG=C01 [X(C21H13F2N5O1S1)]\\@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 19 hours 59 minutes 33.1 seconds. Elapsed time: 0 days 5 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 12:29:24 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-35447.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1092147416,5.3522498023,7.7094460828 F,0,-0.4029395304,7.4609777994,1.3995611548 F,0,2.906874011,10.1784859518,4.7890199568 O,0,2.6496695121,5.9274997798,5.0195149706 H,0,1.7170960631,5.7267032318,4.8699241378 N,0,5.3289419915,6.0268063431,1.7146016753 N,0,4.9632004095,8.1001925969,2.5376306735 N,0,4.7685732413,7.1614236344,3.5057194712 N,0,1.8478852316,7.739511712,8.744151723 N,0,0.002963914,9.1111145701,16.0056133265 C,0,5.2953772359,7.3709996586,1.4879855692 C,0,4.9912894416,5.9339308878,2.9901944161 C,0,4.3726974414,7.5346673896,4.8500189967 C,0,2.8440454346,7.330097375,5.1043528482 C,0,1.9708598346,8.1164650275,4.0724099289 C,0,1.1417550519,7.4240320198,3.1807065125 C,0,0.3984064216,8.1544583182,2.2685303751 C,0,0.4084576511,9.5447043846,2.2267127253 C,0,1.2476541097,10.2521568583,3.0890514644 C,0,1.9979256556,9.5091693531,3.9599487102 C,0,2.4924856772,7.8484345714,6.4551062279 C,0,2.1462704701,7.1334779981,7.5764838948 C,0,1.7078292002,5.5149735387,9.3306184525 C,0,1.6090570842,6.8735168098,9.7259945723 C,0,1.2646814799,7.3363170216,11.0821835521 C,0,1.1313845605,6.435445523,12.1494421096 C,0,0.8071180991,6.888012221,13.4201348973 C,0,0.609867973,8.2583323799,13.6409773263 C,0,0.7414520297,9.1682903501,12.5802776382 C,0,1.0670540642,8.7067345375,11.3150594929 C,0,0.2743273724,8.7294015881,14.9486290801 H,0,5.526558172,7.8194603944,0.5336483595 H,0,4.8995211672,5.0295908203,3.5698001311 H,0,1.0873825249,6.3446032269,3.1449784811 H,0,-0.2679831072,10.0429186496,1.5357551696 H,0,2.5142469996,8.9238838327,6.5852444048 H,0,1.5518714215,4.6380597346,9.9408824273 H,0,1.2848439082,5.3741550001,12.0045668013 H,0,0.7082764707,6.1866296399,14.2383303758 H,0,0.588557655,10.2260256389,12.751920404 H,0,1.1683582457,9.4056453069,10.4958435942 H,0,4.6469718568,8.5745947552,4.9982101883 H,0,4.9149178118,6.9118497672,5.5618176999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.678 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3705 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.4005 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9656 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4185 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) 1.349 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3308 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) 1.5631 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) 1.5639 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4889 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) 1.3909 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3958 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0878 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3687 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3742 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0835 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4184 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) 1.4019 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) 88.8643 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 110.3171 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8967 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.7231 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3675 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.3521 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.2786 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.7042 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.7359 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.448 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.8145 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2767 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8045 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9186 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.5878 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7038 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.809 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.5007 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7816 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.4176 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.6952 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.4085 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.4769 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.8923 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 109.4491 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.9626 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1318 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.9148 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 116.9286 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.4417 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.9728 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.5347 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 117.6829 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.4023 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.8925 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.4957 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.1905 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.2875 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 116.5851 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.1798 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 118.2285 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 125.5602 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.2184 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7287 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0519 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.2656 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7789 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8922 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 112.2627 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.1233 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.6131 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 113.8996 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 121.0985 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 124.9995 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.3706 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.4734 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.1559 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6304 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.961 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.4073 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7377 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.1602 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.102 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.0929 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9408 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9663 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7413 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0264 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2323 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6417 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.4656 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 119.8926 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0441 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9976 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4637 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.6726 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1661 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.8392 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -161.1445 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -39.4698 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 80.62 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1119 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6772 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.1255 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -179.942 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0311 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.584 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.0511 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6243 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1041 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.9291 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.6109 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.5642 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.6441 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.4268 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.9419 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -78.811 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 159.1181 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 40.603 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6492 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6146 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5307 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.997 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.5291 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.484 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.8658 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -173.9951 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.9919 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.3899 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.4802 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.4932 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.125 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -1.3983 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.5304 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 116.0804 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.0517 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.0693 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.7986 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.3383 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.0584 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.0046 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.5988 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.5881 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.8085 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -179.0656 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.7003 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -0.8243 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 176.541 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.8749 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.2141 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -175.3132 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.5978 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7165 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.0183 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.2324 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.5025 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.4784 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.3451 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.285 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.8915 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.5429 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 176.5559 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 176.4848 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.3874 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.2166 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.905 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.3924 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.486 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1656 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.614 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4775 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) -0.029 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -174.1138 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 5.7935 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 6.4751 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -173.6175 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9785 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3916 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0709 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5161 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9472 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.1034 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1434 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) -179.9872 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) 0.031 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8702 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6283 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2729 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0628 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9434 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8384 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1554 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) -0.0087 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9772 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9851 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.029 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1125 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9557 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8734 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0302 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 2.109215 5.352250 7.709446 2 9 0 -0.402940 7.460978 1.399561 3 9 0 2.906874 10.178486 4.789020 4 8 0 2.649670 5.927500 5.019515 5 1 0 1.717096 5.726703 4.869924 6 7 0 5.328942 6.026806 1.714602 7 7 0 4.963200 8.100193 2.537631 8 7 0 4.768573 7.161424 3.505719 9 7 0 1.847885 7.739512 8.744152 10 7 0 0.002964 9.111115 16.005613 11 6 0 5.295377 7.371000 1.487986 12 6 0 4.991289 5.933931 2.990194 13 6 0 4.372697 7.534667 4.850019 14 6 0 2.844045 7.330097 5.104353 15 6 0 1.970860 8.116465 4.072410 16 6 0 1.141755 7.424032 3.180707 17 6 0 0.398406 8.154458 2.268530 18 6 0 0.408458 9.544704 2.226713 19 6 0 1.247654 10.252157 3.089051 20 6 0 1.997926 9.509169 3.959949 21 6 0 2.492486 7.848435 6.455106 22 6 0 2.146270 7.133478 7.576484 23 6 0 1.707829 5.514974 9.330618 24 6 0 1.609057 6.873517 9.725995 25 6 0 1.264681 7.336317 11.082184 26 6 0 1.131385 6.435446 12.149442 27 6 0 0.807118 6.888012 13.420135 28 6 0 0.609868 8.258332 13.640977 29 6 0 0.741452 9.168290 12.580278 30 6 0 1.067054 8.706735 11.315059 31 6 0 0.274327 8.729402 14.948629 32 1 0 5.526558 7.819460 0.533648 33 1 0 4.899521 5.029591 3.569800 34 1 0 1.087383 6.344603 3.144978 35 1 0 -0.267983 10.042919 1.535755 36 1 0 2.514247 8.923884 6.585244 37 1 0 1.551871 4.638060 9.940882 38 1 0 1.284844 5.374155 12.004567 39 1 0 0.708276 6.186630 14.238330 40 1 0 0.588558 10.226026 12.751920 41 1 0 1.168358 9.405645 10.495844 42 1 0 4.646972 8.574595 4.998210 43 1 0 4.914918 6.911850 5.561818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.111420 0.000000 3 F 5.697166 5.461515 0.000000 4 O 2.803343 4.977353 4.264993 0.000000 5 H 2.890823 4.421049 4.608740 0.965603 0.000000 6 N 6.838116 5.916973 5.705691 4.255680 4.805367 7 N 6.514914 5.522613 3.690059 4.028991 4.648681 8 N 5.293072 5.591975 3.770338 2.881648 3.637443 9 N 2.614943 7.686794 4.765828 4.218906 4.367853 10 N 9.348355 14.704573 11.635461 11.740307 11.764186 11 C 7.275545 5.699713 4.948106 4.642754 5.190888 12 C 5.560220 5.827495 5.059329 3.098607 3.781094 13 C 4.250015 5.892181 3.023597 2.362317 3.212686 14 C 3.352368 4.928034 2.866479 1.418541 1.973789 15 C 4.570346 3.634379 2.375202 2.479790 2.532072 16 C 5.073238 2.357949 3.645454 2.809739 2.462803 17 C 6.354746 1.370466 4.091695 4.194693 3.794758 18 C 7.108419 2.384211 3.634444 5.089886 4.824545 19 C 6.789656 3.656435 2.376622 4.939129 4.885859 20 C 5.599205 4.063844 1.400547 3.791544 3.900509 21 C 2.819788 5.838848 2.894253 2.403252 2.759669 22 C 1.786568 6.690299 4.197683 2.871565 3.080369 23 C 1.678031 8.434687 6.619076 4.432026 4.465726 24 C 2.575049 8.586194 6.081190 4.912105 4.990819 25 C 4.003138 9.825970 7.097790 6.376434 6.433327 26 C 4.673653 10.907145 8.446214 7.307466 7.337353 27 C 6.055245 12.094905 9.472715 8.653785 8.676566 28 C 6.773213 12.309095 9.344537 9.160960 9.196003 29 C 6.337029 11.368068 8.149432 8.444475 8.499762 30 C 5.033797 10.100985 6.938313 7.061352 7.130422 31 C 8.196203 13.625154 10.594706 10.586794 10.614993 32 H 8.322105 6.003104 5.525933 5.654998 6.139619 33 H 5.002658 6.223959 5.654048 2.823074 3.507723 34 H 4.781555 2.552221 4.551052 2.475602 1.937467 35 H 8.109741 2.589050 4.547728 6.130738 5.804045 36 H 3.766225 6.127102 2.225894 3.383514 3.714800 37 H 2.408320 9.205668 7.685964 5.204582 5.189129 38 H 4.373572 10.939360 8.819110 7.138620 7.156414 39 H 6.729424 12.949624 10.490863 9.424580 9.433784 40 H 7.175837 11.726236 8.293650 9.083810 9.145675 41 H 5.007917 9.433613 6.015609 6.654469 6.744383 42 H 4.916759 6.300161 2.375746 3.316140 4.087923 43 H 3.862205 6.775362 3.911569 2.528713 3.479850 6 7 8 9 10 6 N 0.000000 7 N 2.260547 0.000000 8 N 2.193051 1.362484 0.000000 9 N 8.029053 6.953861 6.025428 0.000000 10 N 15.559949 14.387928 13.518864 7.616683 0.000000 11 C 1.363575 1.320537 2.095876 8.041949 15.549892 12 C 1.322789 2.213209 1.349854 6.800672 14.296119 13 C 3.608170 2.452683 1.450231 4.645526 12.084165 14 C 4.400419 3.416420 2.507566 3.795799 11.405317 15 C 4.604633 3.363022 3.010057 4.688538 12.135209 16 C 4.651262 3.933724 3.650809 5.616945 12.985428 17 C 5.398511 4.573041 4.649206 6.648823 13.776030 18 C 6.070340 4.788420 5.130935 6.914310 13.791683 19 C 6.033209 4.329007 4.703522 6.217220 13.026465 20 C 5.316400 3.577857 3.659880 5.103215 12.216233 21 C 5.816889 4.638365 3.788330 2.380568 9.950089 22 C 6.761345 5.853176 4.842352 1.348984 8.919363 23 C 8.448559 7.964012 6.782949 2.304806 7.771380 24 C 8.873380 8.026680 6.982640 1.330790 6.857112 25 C 10.294883 9.341945 8.349291 2.443171 5.383493 26 C 11.254882 10.480511 9.405856 3.716176 4.827276 27 C 12.578079 11.712015 10.680052 4.865498 3.503362 28 C 13.018748 11.927314 11.010063 5.077476 2.585938 29 C 12.205609 10.946175 10.128812 4.240456 3.504505 30 C 10.840410 9.622427 8.779238 2.855658 4.826708 31 C 14.421950 13.282105 12.393425 6.476998 1.156096 32 H 2.155762 2.100507 3.136999 8.997299 16.479083 33 H 2.149559 3.240065 2.136812 6.590149 13.974425 34 H 4.487516 4.298015 3.787941 5.820213 13.199450 35 H 6.891060 5.669499 6.127860 7.857707 14.502361 36 H 6.327616 4.801981 4.203775 2.551011 9.751151 37 H 9.157870 8.856165 7.624032 3.337483 7.693393 38 H 11.075381 10.515915 9.357409 4.067215 5.622851 39 H 13.349902 12.596526 11.516300 5.822040 3.489035 40 H 12.725058 11.313195 10.599837 4.881687 3.488906 41 H 10.287722 8.912810 8.176791 2.511211 5.639367 42 H 4.211697 2.525769 2.058973 4.750192 11.958996 43 H 3.969356 3.249646 2.076353 4.496550 11.748912 11 12 13 14 15 11 C 0.000000 12 C 2.101016 0.000000 13 C 3.490185 2.530605 0.000000 14 C 4.369075 3.321085 1.563110 0.000000 15 C 4.276375 3.880418 2.590751 1.563884 0.000000 16 C 4.485610 4.132265 3.638383 2.570415 1.400719 17 C 5.020297 5.152292 4.779457 3.834398 2.393331 18 C 5.399323 5.884126 5.161122 4.372343 2.808481 19 C 5.220014 5.715912 4.500183 3.892086 2.459919 20 C 4.642796 4.762665 3.214098 2.602678 1.397500 21 C 5.723324 4.681342 2.491977 1.488893 2.453808 22 C 6.858797 5.528752 3.542815 2.576234 3.643565 23 C 8.821691 7.152455 5.590747 4.737825 5.872453 24 C 9.038874 7.595612 5.643577 4.805542 5.799900 25 C 10.406553 9.018569 6.966992 6.182951 7.088318 26 C 11.483935 9.951995 8.062008 7.305265 8.292707 27 C 12.757505 11.278352 9.304752 8.573024 9.499650 28 C 13.055136 11.748995 9.589761 8.872831 9.665915 29 C 12.124662 10.976880 8.695491 7.980558 8.660346 30 C 10.781201 9.612047 7.355119 6.604976 7.322654 31 C 14.430701 13.155552 10.963848 10.269921 11.024793 32 H 1.079500 3.142666 4.477003 5.322282 5.025339 33 H 3.157982 1.078052 2.862152 3.445601 4.284678 34 H 4.637492 3.928498 3.888021 2.810020 2.186357 35 H 6.171905 6.830748 6.229894 5.457015 3.893361 36 H 6.010672 5.291497 2.897373 2.200446 2.694723 37 H 9.640242 7.862629 6.501099 5.684083 6.834751 38 H 11.431109 9.762684 8.086421 7.339603 8.420807 39 H 13.602041 12.038630 10.167870 9.449792 10.424218 40 H 12.537207 11.536785 9.165324 8.482860 9.038524 41 H 10.115017 9.110564 6.756011 6.015314 6.600492 42 H 3.767061 3.335234 1.085650 2.193304 2.868547 43 H 4.117241 2.752345 1.090212 2.161647 3.512394 16 17 18 19 20 16 C 0.000000 17 C 1.384975 0.000000 18 C 2.438254 1.390911 0.000000 19 C 2.831591 2.407242 1.395839 0.000000 20 C 2.384962 2.693436 2.351973 1.368722 0.000000 21 C 3.567392 4.691080 5.009972 4.319469 3.037835 22 C 4.518443 5.680827 6.119972 5.538115 4.329578 23 C 6.464237 7.652095 8.269980 7.849193 6.699392 24 C 6.585001 7.662914 8.050833 7.456194 6.351785 25 C 7.902920 8.893833 9.166758 8.508382 7.482323 26 C 9.023061 10.056077 10.423563 9.832166 8.790135 27 C 10.258908 11.230726 11.511283 10.873952 9.888560 28 C 10.506961 11.374887 11.488288 10.757567 9.859696 29 C 9.568418 10.367144 10.365755 9.566315 8.718084 30 C 8.235205 9.088002 9.150628 8.371867 7.457082 31 C 11.871833 12.693733 12.748720 11.996488 11.150333 32 H 5.137098 5.424019 5.660202 5.545910 5.200567 33 H 4.472756 5.631885 6.508440 6.390810 5.351457 34 H 1.081388 2.125659 3.397764 3.911239 3.392307 35 H 3.398793 2.132444 1.087755 2.180290 3.360944 36 H 3.965371 4.868554 4.880222 3.948662 2.738855 37 H 7.323238 8.518247 9.213630 8.863308 7.726464 38 H 9.059966 10.163969 10.666207 10.162810 9.073186 39 H 11.135085 12.134434 12.475797 11.879641 10.878768 40 H 9.988260 10.687797 10.548774 9.685356 8.933027 41 H 7.578834 8.357450 8.305138 7.455430 6.589144 42 H 4.112622 5.067344 5.156289 4.244345 2.994806 43 H 4.490966 5.726141 6.193790 5.542657 4.221480 21 22 23 24 25 21 C 0.000000 22 C 1.374233 0.000000 23 C 3.785406 2.426680 0.000000 24 C 3.525567 2.230824 1.418350 0.000000 25 C 4.814521 3.620535 2.565473 1.473780 0.000000 26 C 6.022839 4.735947 3.020815 2.508620 1.402989 27 C 7.230111 6.000153 4.406888 3.780210 2.424120 28 C 7.439691 6.356407 5.225967 4.271204 2.797556 29 C 6.505833 5.581391 4.984064 3.763729 2.423671 30 C 5.136894 4.197236 3.812602 2.485876 1.404041 31 C 8.822486 7.771722 6.629443 5.701028 4.227397 32 H 6.653578 7.842095 9.863064 10.036974 11.387213 33 H 4.697307 5.297192 6.603751 7.219830 8.658461 34 H 3.897790 4.624047 6.271793 6.622814 8.000885 35 H 6.052765 7.126280 9.228543 8.980446 10.040371 36 H 1.083513 2.079306 4.450624 3.858456 4.929933 37 H 4.831345 3.488668 1.079686 2.246490 2.943746 38 H 6.194915 4.842023 2.710857 2.746833 2.168243 39 H 8.156199 6.880737 5.053302 4.652354 3.404795 40 H 6.994837 6.226995 5.928920 4.630007 3.405228 41 H 4.528331 3.826450 4.097085 2.683013 2.152950 42 H 2.700308 3.870119 6.063794 5.871502 7.070216 43 H 2.746513 3.431240 5.142037 5.317006 6.631654 26 27 28 29 30 26 C 0.000000 27 C 1.387309 0.000000 28 C 2.412379 1.401947 0.000000 29 C 2.793941 2.430914 1.403717 0.000000 30 C 2.420555 2.794040 2.412463 1.385578 0.000000 31 C 3.719170 2.451709 1.429842 2.453552 3.719107 32 H 12.496388 13.755081 14.006017 13.032186 11.700994 33 H 9.475523 10.827308 11.412910 10.752073 9.391391 34 H 9.005029 10.293332 10.679718 9.854834 8.504722 35 H 11.297010 12.342923 12.267509 11.124990 9.960045 36 H 6.250194 7.333130 7.338459 6.256433 4.951027 37 H 2.878392 4.209767 5.261601 5.305297 4.321750 38 H 1.082070 2.126927 3.384067 3.875846 3.410123 39 H 2.145783 1.082197 2.158348 3.411824 3.876230 40 H 3.876356 3.411248 2.159327 1.082424 2.145174 41 H 3.399683 3.875623 3.394128 2.140900 1.081598 42 H 8.250784 9.408393 9.544404 8.549462 7.261946 43 H 7.611759 8.867228 9.253069 8.471607 7.150347 31 32 33 34 35 31 C 0.000000 32 H 15.368981 0.000000 33 H 12.828046 4.170703 0.000000 34 H 12.069569 5.357287 4.054890 0.000000 35 H 13.487943 6.286867 7.481570 4.254897 0.000000 36 H 8.660327 6.849495 5.472472 4.530349 5.872852 37 H 6.591565 10.696518 7.207687 7.022275 10.157290 38 H 4.576716 12.472114 9.183132 8.914767 11.567396 39 H 2.675542 14.618491 11.520539 11.100952 13.310878 40 H 2.676594 13.396327 11.397310 10.373408 11.250313 41 H 4.591720 10.988868 9.002306 7.963150 9.096833 42 H 10.869904 4.612614 3.830299 4.591079 6.188809 43 H 10.627831 5.145906 2.740670 4.562116 7.271536 36 37 38 39 40 36 H 0.000000 37 H 5.527636 0.000000 38 H 6.594017 2.207246 0.000000 39 H 8.326092 4.645189 2.445863 0.000000 40 H 6.590277 6.328923 4.958226 4.305864 0.000000 41 H 4.163688 4.815074 4.306127 4.957816 2.469631 42 H 2.681268 7.036047 8.404508 10.324511 8.906064 43 H 3.295285 5.971299 7.553208 9.669728 9.022125 41 42 43 41 H 0.000000 42 H 6.558610 0.000000 43 H 6.678348 1.775998 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): 0.3068420 0.0580135 0.0547724 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 2788.5652881032 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-35447.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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3055 2954. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2446 2022. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -1755.13452306 A.U. after 3 cycles NFock= 3 Conv=0.50D-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 0.12903414D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31152534D-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= 46.8260, EpsInf= 2.0079) 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= 46.8260, EpsInf= 2.0079) 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= 2.70D+03 3.20D+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= 7.43D+02 4.79D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 8.35D+00 3.21D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.36D-02 2.05D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.41D-04 1.25D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.80D-07 5.80D-05. 83 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 1.00D-09 2.58D-06. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.48D-12 1.01D-07. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 5.63D-14 1.60D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 4.75D-14 1.40D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 1.81D-13 2.95D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 6.92D-14 1.77D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 5.28D-14 1.44D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 1.10D-14 5.72D-09. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 4.32D-14 2.01D-08. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 3.56D-14 1.07D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 1.80D-14 7.29D-09. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 1.66D-13 2.98D-08. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 2.16D-14 8.34D-09. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 1.64D-14 6.51D-09. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 9.20D-14 2.02D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 4.43D-14 1.25D-08. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 5.09D-14 1.68D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 9.15D-14 2.08D-08. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 1.10D-13 2.24D-08. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 4.35D-14 1.23D-08. 3 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 8.04D-14 1.78D-08. 2 vectors produced by pass 27 Test12= 6.97D-14 1.00D-09 XBig12= 5.42D-14 1.35D-08. 1 vectors produced by pass 28 Test12= 6.97D-14 1.00D-09 XBig12= 4.01D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 921 with 132 vectors. Isotropic polarizability for W= 0.000000 791.94 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 -- -88.94274 -24.69349 -24.68169 -19.17052 -14.41796 Alpha occ. eigenvalues -- -14.36791 -14.35416 -14.33530 -14.32252 -10.29892 Alpha occ. eigenvalues -- -10.28705 -10.27145 -10.27082 -10.26274 -10.25911 Alpha occ. eigenvalues -- -10.25253 -10.25224 -10.24680 -10.24047 -10.23529 Alpha occ. eigenvalues -- -10.23237 -10.22906 -10.21849 -10.21506 -10.21438 Alpha occ. eigenvalues -- -10.21210 -10.20775 -10.19486 -10.18294 -10.15071 Alpha occ. eigenvalues -- -8.02766 -5.98981 -5.98608 -5.98501 -1.22790 Alpha occ. eigenvalues -- -1.21140 -1.09892 -1.08216 -1.02180 -0.93717 Alpha occ. eigenvalues -- -0.92529 -0.90225 -0.87989 -0.86425 -0.86104 Alpha occ. eigenvalues -- -0.85373 -0.82156 -0.78925 -0.78702 -0.75869 Alpha occ. eigenvalues -- -0.74799 -0.73558 -0.68741 -0.67830 -0.64876 Alpha occ. eigenvalues -- -0.64651 -0.63092 -0.62099 -0.61862 -0.60880 Alpha occ. eigenvalues -- -0.59773 -0.58242 -0.56661 -0.56147 -0.54520 Alpha occ. eigenvalues -- -0.53519 -0.52891 -0.51908 -0.50977 -0.50567 Alpha occ. eigenvalues -- -0.49567 -0.48505 -0.47628 -0.47407 -0.47078 Alpha occ. eigenvalues -- -0.46988 -0.45798 -0.45595 -0.45044 -0.44665 Alpha occ. eigenvalues -- -0.44172 -0.43820 -0.43308 -0.42596 -0.42509 Alpha occ. eigenvalues -- -0.42092 -0.40621 -0.39804 -0.39249 -0.39014 Alpha occ. eigenvalues -- -0.38772 -0.38087 -0.37207 -0.36096 -0.35930 Alpha occ. eigenvalues -- -0.35075 -0.34316 -0.33899 -0.33186 -0.32885 Alpha occ. eigenvalues -- -0.30979 -0.30161 -0.29210 -0.28677 -0.27467 Alpha occ. eigenvalues -- -0.26489 -0.24708 -0.20374 Alpha virt. eigenvalues -- -0.17259 -0.09366 -0.04724 -0.03652 -0.02294 Alpha virt. eigenvalues -- -0.02076 -0.01788 -0.01195 -0.00589 -0.00425 Alpha virt. eigenvalues -- 0.00322 0.00531 0.00730 0.00886 0.01158 Alpha virt. eigenvalues -- 0.01340 0.01985 0.02183 0.02614 0.02907 Alpha virt. eigenvalues -- 0.03136 0.03458 0.03876 0.04036 0.04572 Alpha virt. eigenvalues -- 0.04722 0.05001 0.05260 0.05802 0.05941 Alpha virt. eigenvalues -- 0.06227 0.06403 0.06708 0.07087 0.07364 Alpha virt. eigenvalues -- 0.07601 0.07819 0.08145 0.08410 0.08532 Alpha virt. eigenvalues -- 0.08842 0.09388 0.09832 0.09866 0.10088 Alpha virt. eigenvalues -- 0.10466 0.10577 0.10652 0.10861 0.11354 Alpha virt. eigenvalues -- 0.11494 0.11671 0.12142 0.12251 0.12443 Alpha virt. eigenvalues -- 0.12585 0.12730 0.12916 0.13019 0.13095 Alpha virt. eigenvalues -- 0.13278 0.13532 0.13622 0.13838 0.14005 Alpha virt. eigenvalues -- 0.14155 0.14392 0.14543 0.14815 0.14889 Alpha virt. eigenvalues -- 0.15400 0.15641 0.15799 0.16046 0.16104 Alpha virt. eigenvalues -- 0.16523 0.16738 0.16928 0.17393 0.17527 Alpha virt. eigenvalues -- 0.17919 0.18240 0.18447 0.18523 0.18742 Alpha virt. eigenvalues -- 0.18823 0.19012 0.19309 0.19602 0.19809 Alpha virt. eigenvalues -- 0.19973 0.20319 0.20549 0.20681 0.21009 Alpha virt. eigenvalues -- 0.21175 0.21637 0.21845 0.22231 0.22456 Alpha virt. eigenvalues -- 0.22682 0.22710 0.22930 0.23305 0.23382 Alpha virt. eigenvalues -- 0.23757 0.23898 0.24013 0.24223 0.24426 Alpha virt. eigenvalues -- 0.24855 0.25012 0.25231 0.25708 0.25740 Alpha virt. eigenvalues -- 0.25873 0.26130 0.26380 0.26569 0.26876 Alpha virt. eigenvalues -- 0.27099 0.27312 0.27530 0.27965 0.28248 Alpha virt. eigenvalues -- 0.28464 0.28681 0.28873 0.29124 0.29364 Alpha virt. eigenvalues -- 0.29963 0.30028 0.30302 0.30446 0.30735 Alpha virt. eigenvalues -- 0.30995 0.31133 0.31342 0.31696 0.32120 Alpha virt. eigenvalues -- 0.32418 0.32753 0.33276 0.33395 0.33859 Alpha virt. eigenvalues -- 0.34181 0.34571 0.34717 0.34972 0.35236 Alpha virt. eigenvalues -- 0.35760 0.36089 0.36123 0.36675 0.36895 Alpha virt. eigenvalues -- 0.37150 0.37331 0.37925 0.38456 0.38890 Alpha virt. eigenvalues -- 0.39003 0.39796 0.40199 0.40490 0.40862 Alpha virt. eigenvalues -- 0.41500 0.41843 0.42155 0.42771 0.43185 Alpha virt. eigenvalues -- 0.43480 0.43786 0.44168 0.44450 0.45316 Alpha virt. eigenvalues -- 0.45568 0.45871 0.46789 0.47206 0.47814 Alpha virt. eigenvalues -- 0.48634 0.49003 0.49915 0.50502 0.51057 Alpha virt. eigenvalues -- 0.52203 0.52492 0.53024 0.53522 0.54283 Alpha virt. eigenvalues -- 0.54452 0.55280 0.56069 0.56534 0.57120 Alpha virt. eigenvalues -- 0.57181 0.57397 0.58720 0.59116 0.59556 Alpha virt. eigenvalues -- 0.59789 0.60194 0.60366 0.60700 0.61412 Alpha virt. eigenvalues -- 0.61627 0.62161 0.62407 0.62829 0.62900 Alpha virt. eigenvalues -- 0.63259 0.63689 0.64181 0.64429 0.64575 Alpha virt. eigenvalues -- 0.65175 0.65923 0.66394 0.66704 0.67408 Alpha virt. eigenvalues -- 0.67656 0.68038 0.68571 0.68811 0.69342 Alpha virt. eigenvalues -- 0.69654 0.70151 0.70704 0.70967 0.71207 Alpha virt. eigenvalues -- 0.71630 0.71991 0.72350 0.73127 0.74124 Alpha virt. eigenvalues -- 0.74399 0.74771 0.75105 0.75439 0.76443 Alpha virt. eigenvalues -- 0.76991 0.77170 0.77795 0.78136 0.78792 Alpha virt. eigenvalues -- 0.79371 0.79980 0.80168 0.80682 0.81340 Alpha virt. eigenvalues -- 0.81734 0.82523 0.82952 0.84031 0.84358 Alpha virt. eigenvalues -- 0.84848 0.85907 0.86913 0.87033 0.87513 Alpha virt. eigenvalues -- 0.88105 0.88233 0.88640 0.89108 0.89231 Alpha virt. eigenvalues -- 0.89911 0.90150 0.90571 0.90867 0.91610 Alpha virt. eigenvalues -- 0.92050 0.92853 0.93330 0.93807 0.94480 Alpha virt. eigenvalues -- 0.94974 0.95286 0.95439 0.95959 0.96585 Alpha virt. eigenvalues -- 0.96832 0.97183 0.97964 0.98244 0.98518 Alpha virt. eigenvalues -- 0.99653 1.00087 1.00688 1.00905 1.01811 Alpha virt. eigenvalues -- 1.02049 1.02663 1.03082 1.04197 1.04541 Alpha virt. eigenvalues -- 1.05040 1.05217 1.06093 1.06348 1.06795 Alpha virt. eigenvalues -- 1.07616 1.07998 1.08781 1.08926 1.11024 Alpha virt. eigenvalues -- 1.11270 1.12094 1.12911 1.13304 1.14176 Alpha virt. eigenvalues -- 1.14676 1.14887 1.16654 1.18606 1.19077 Alpha virt. eigenvalues -- 1.19721 1.20949 1.22609 1.23143 1.24027 Alpha virt. eigenvalues -- 1.26112 1.26640 1.27031 1.27599 1.28860 Alpha virt. eigenvalues -- 1.29354 1.31262 1.31329 1.31890 1.32676 Alpha virt. eigenvalues -- 1.34199 1.35294 1.36701 1.37477 1.38551 Alpha virt. eigenvalues -- 1.39726 1.40579 1.41399 1.44006 1.45149 Alpha virt. eigenvalues -- 1.45444 1.45894 1.46722 1.47014 1.47668 Alpha virt. eigenvalues -- 1.48474 1.48894 1.49091 1.50273 1.51158 Alpha virt. eigenvalues -- 1.51535 1.52595 1.52738 1.54056 1.54342 Alpha virt. eigenvalues -- 1.54494 1.55616 1.56713 1.57848 1.59236 Alpha virt. eigenvalues -- 1.59398 1.59414 1.60369 1.60804 1.61903 Alpha virt. eigenvalues -- 1.62340 1.63494 1.63804 1.63897 1.64785 Alpha virt. eigenvalues -- 1.65792 1.66519 1.66977 1.67862 1.68447 Alpha virt. eigenvalues -- 1.69028 1.69311 1.70397 1.71105 1.71995 Alpha virt. eigenvalues -- 1.72936 1.73345 1.73638 1.74004 1.74442 Alpha virt. eigenvalues -- 1.74674 1.75324 1.75649 1.76854 1.78476 Alpha virt. eigenvalues -- 1.79290 1.79909 1.80294 1.82249 1.83077 Alpha virt. eigenvalues -- 1.83223 1.83849 1.85598 1.86093 1.87695 Alpha virt. eigenvalues -- 1.88180 1.89869 1.89979 1.91894 1.92402 Alpha virt. eigenvalues -- 1.93204 1.93512 1.93805 1.94309 1.95159 Alpha virt. eigenvalues -- 1.95587 1.95831 1.96880 1.97749 1.98248 Alpha virt. eigenvalues -- 1.98980 1.99685 2.01335 2.02269 2.03208 Alpha virt. eigenvalues -- 2.04017 2.04189 2.06226 2.06476 2.07097 Alpha virt. eigenvalues -- 2.07507 2.07725 2.08303 2.08829 2.09586 Alpha virt. eigenvalues -- 2.10096 2.11180 2.11669 2.12971 2.14453 Alpha virt. eigenvalues -- 2.15441 2.18902 2.19871 2.21899 2.22362 Alpha virt. eigenvalues -- 2.23456 2.24940 2.25825 2.28191 2.28848 Alpha virt. eigenvalues -- 2.29598 2.29927 2.31074 2.31850 2.32073 Alpha virt. eigenvalues -- 2.33977 2.34865 2.37765 2.38811 2.38975 Alpha virt. eigenvalues -- 2.40851 2.41830 2.42333 2.43299 2.43981 Alpha virt. eigenvalues -- 2.45140 2.45756 2.47541 2.50489 2.52233 Alpha virt. eigenvalues -- 2.57031 2.58185 2.59101 2.59277 2.59540 Alpha virt. eigenvalues -- 2.60526 2.61011 2.61443 2.62470 2.63274 Alpha virt. eigenvalues -- 2.64574 2.66017 2.66457 2.67030 2.67204 Alpha virt. eigenvalues -- 2.68203 2.69006 2.69373 2.70967 2.71359 Alpha virt. eigenvalues -- 2.71442 2.72372 2.73641 2.73910 2.76049 Alpha virt. eigenvalues -- 2.76347 2.76745 2.78133 2.78408 2.79101 Alpha virt. eigenvalues -- 2.79246 2.79716 2.81048 2.82510 2.82878 Alpha virt. eigenvalues -- 2.83677 2.84936 2.85249 2.86627 2.87348 Alpha virt. eigenvalues -- 2.88491 2.88649 2.89522 2.90726 2.91890 Alpha virt. eigenvalues -- 2.92063 2.93046 2.95098 2.96416 2.96615 Alpha virt. eigenvalues -- 2.97044 2.98833 2.99515 3.01400 3.01766 Alpha virt. eigenvalues -- 3.04297 3.06241 3.06331 3.07027 3.07836 Alpha virt. eigenvalues -- 3.09711 3.10535 3.11528 3.11800 3.12725 Alpha virt. eigenvalues -- 3.13224 3.14917 3.17506 3.19031 3.19132 Alpha virt. eigenvalues -- 3.19639 3.20496 3.24114 3.25767 3.26560 Alpha virt. eigenvalues -- 3.31081 3.33617 3.35842 3.38697 3.41927 Alpha virt. eigenvalues -- 3.42182 3.45484 3.46985 3.50710 3.51414 Alpha virt. eigenvalues -- 3.53624 3.56608 3.56796 3.60780 3.63743 Alpha virt. eigenvalues -- 3.66257 3.66805 3.67088 3.71316 3.74695 Alpha virt. eigenvalues -- 3.78521 3.80299 3.81279 3.82955 3.84503 Alpha virt. eigenvalues -- 3.85660 3.86741 3.89247 3.89983 3.91272 Alpha virt. eigenvalues -- 3.93205 3.94744 3.95388 3.96642 3.96700 Alpha virt. eigenvalues -- 3.98913 3.99914 4.01728 4.04036 4.05199 Alpha virt. eigenvalues -- 4.07786 4.10790 4.12203 4.13288 4.14485 Alpha virt. eigenvalues -- 4.17365 4.19284 4.23402 4.28828 4.42162 Alpha virt. eigenvalues -- 4.46826 4.55166 4.60194 4.63776 4.80067 Alpha virt. eigenvalues -- 4.81575 4.81803 4.84676 4.86540 5.06955 Alpha virt. eigenvalues -- 5.11490 5.19993 5.42950 5.44835 5.69968 Alpha virt. eigenvalues -- 6.34379 6.41524 6.45223 6.52646 6.68455 Alpha virt. eigenvalues -- 6.77973 8.01492 17.24781 17.48343 17.51606 Alpha virt. eigenvalues -- 23.51161 23.57601 23.68783 23.75984 23.79230 Alpha virt. eigenvalues -- 23.86534 23.87303 23.90835 23.92481 23.93131 Alpha virt. eigenvalues -- 23.93320 23.94314 23.97964 24.00316 24.05817 Alpha virt. eigenvalues -- 24.06418 24.08494 24.09288 24.15196 24.16467 Alpha virt. eigenvalues -- 24.44236 35.47011 35.52958 35.62349 35.67636 Alpha virt. eigenvalues -- 35.87620 49.95870 66.80188 66.84597 189.19286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.150120 -0.000242 -0.001192 0.094573 -0.103247 -0.001994 2 F -0.000242 9.200626 0.000458 -0.000119 0.002274 0.000192 3 F -0.001192 0.000458 9.141948 -0.002305 -0.001244 -0.000163 4 O 0.094573 -0.000119 -0.002305 7.922775 0.200951 0.003424 5 H -0.103247 0.002274 -0.001244 0.200951 0.546768 -0.000728 6 N -0.001994 0.000192 -0.000163 0.003424 -0.000728 6.682222 7 N 0.008860 0.000315 -0.007717 0.014863 -0.010354 -0.031348 8 N 0.048726 -0.000508 0.000911 0.070462 -0.046360 -0.003336 9 N 0.192075 -0.000001 -0.002565 0.001018 -0.004357 -0.000103 10 N 0.000027 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000977 -0.001029 -0.000100 -0.004414 0.000813 0.271826 12 C 0.014938 -0.001301 -0.000037 -0.003049 0.003146 0.355263 13 C -0.250629 0.000355 0.032334 -0.426610 0.247173 0.019337 14 C -0.197709 0.016262 -0.197512 0.598912 -0.005440 0.050790 15 C 0.226135 -0.046417 -0.741597 0.031696 -0.063505 -0.037879 16 C -0.052256 -0.253422 -0.000777 0.107316 -0.108202 -0.008043 17 C -0.096389 0.475691 -0.041284 0.052014 -0.030178 0.012182 18 C -0.010845 -0.169026 0.120319 -0.004346 0.019350 -0.003558 19 C 0.082867 -0.008441 -0.400311 0.083750 -0.051334 0.004040 20 C 0.229520 0.009614 0.975621 0.046221 -0.057300 -0.008496 21 C -0.547408 0.004701 0.153459 -0.108351 0.010785 0.023330 22 C -1.741237 0.000198 0.101857 -0.462768 0.121338 0.019128 23 C -5.486155 0.000041 0.001221 0.003991 0.027118 -0.000254 24 C 3.757052 -0.000021 -0.007406 -0.085524 0.066219 0.000535 25 C 0.440623 0.000002 -0.000352 -0.000193 0.007554 0.000003 26 C -0.617814 0.000001 0.000030 -0.003316 0.008208 0.000001 27 C -0.317375 0.000000 0.000007 -0.000107 0.000960 -0.000000 28 C -0.042582 0.000000 -0.000002 0.000005 -0.000121 0.000000 29 C 0.125253 -0.000000 -0.000059 0.000551 -0.001924 -0.000001 30 C 0.761920 -0.000003 0.000153 0.004398 -0.008312 -0.000007 31 C -0.022186 0.000000 -0.000000 0.000002 -0.000009 -0.000000 32 H 0.000136 -0.000106 -0.000038 -0.000217 0.000261 -0.070340 33 H 0.002400 -0.000074 -0.000201 -0.001934 -0.000051 -0.051720 34 H 0.019421 -0.026539 0.000059 0.012848 -0.041848 0.002950 35 H -0.000088 -0.005093 0.004313 -0.000560 0.000277 -0.000207 36 H 0.023861 -0.000305 0.017840 0.025331 0.008183 -0.000869 37 H -0.264541 0.000001 -0.000002 -0.000826 -0.002499 0.000003 38 H 0.052436 -0.000000 0.000003 0.000059 0.000477 -0.000000 39 H -0.001531 -0.000000 -0.000000 0.000001 -0.000002 -0.000000 40 H -0.000865 0.000000 0.000002 0.000001 0.000014 -0.000000 41 H 0.008196 -0.000000 -0.000017 0.000038 -0.000157 0.000002 42 H -0.011604 0.000085 -0.026031 0.001341 -0.005004 0.008012 43 H -0.045357 0.000009 0.009244 0.004805 0.005065 -0.000124 7 8 9 10 11 12 1 S 0.008860 0.048726 0.192075 0.000027 -0.000977 0.014938 2 F 0.000315 -0.000508 -0.000001 -0.000000 -0.001029 -0.001301 3 F -0.007717 0.000911 -0.002565 0.000000 -0.000100 -0.000037 4 O 0.014863 0.070462 0.001018 -0.000000 -0.004414 -0.003049 5 H -0.010354 -0.046360 -0.004357 0.000000 0.000813 0.003146 6 N -0.031348 -0.003336 -0.000103 -0.000000 0.271826 0.355263 7 N 6.996462 0.122925 0.001381 0.000000 0.187231 0.000970 8 N 0.122925 8.005352 0.003427 0.000000 -0.217796 0.308036 9 N 0.001381 0.003427 7.067415 -0.000000 0.000289 0.003202 10 N 0.000000 0.000000 -0.000000 6.975257 -0.000000 -0.000000 11 C 0.187231 -0.217796 0.000289 -0.000000 5.537759 -0.253895 12 C 0.000970 0.308036 0.003202 -0.000000 -0.253895 5.865717 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-0.096694 0.009159 0.003894 -0.023507 0.118387 23 C 0.660591 -0.078697 0.016995 0.005656 0.002446 0.002066 24 C -0.272261 0.006000 0.006351 0.003006 0.024886 0.020360 25 C -0.089088 -0.038322 0.072723 0.047308 -0.080178 -0.000588 26 C -0.003465 0.529364 -0.030044 0.028024 -0.014312 0.000339 27 C 0.047972 0.010266 0.256977 0.055218 -0.036755 -0.000271 28 C 0.000668 -0.001485 -0.003312 -0.034508 -0.044886 -0.000092 29 C -0.004668 -0.049084 0.084392 0.299856 0.054036 -0.000351 30 C -0.080599 0.015928 0.011152 -0.027839 0.431571 -0.001771 31 C 0.003340 0.040651 -0.133376 -0.088046 0.036672 0.000012 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000867 33 H -0.000252 0.000020 -0.000000 -0.000000 0.000007 0.001758 34 H 0.000647 -0.000069 -0.000000 -0.000004 0.000106 0.007611 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000986 36 H 0.001001 -0.000424 0.000028 0.000892 -0.010637 -0.029989 37 H 0.433567 -0.037485 0.005801 -0.000405 0.001958 0.000073 38 H -0.037485 0.580510 -0.036536 0.003627 -0.006854 -0.000027 39 H 0.005801 -0.036536 0.489848 -0.003776 0.003522 0.000000 40 H -0.000405 0.003627 -0.003776 0.487164 -0.025864 -0.000017 41 H 0.001958 -0.006854 0.003522 -0.025864 0.495457 0.000497 42 H 0.000073 -0.000027 0.000000 -0.000017 0.000497 0.475468 43 H 0.000117 0.000171 -0.000006 0.000040 -0.000710 -0.028512 43 1 S -0.045357 2 F 0.000009 3 F 0.009244 4 O 0.004805 5 H 0.005065 6 N -0.000124 7 N -0.007093 8 N -0.012289 9 N 0.005695 10 N 0.000000 11 C -0.004394 12 C -0.001169 13 C 0.476450 14 C 0.121767 15 C -0.025554 16 C 0.024977 17 C 0.022320 18 C -0.001017 19 C -0.025948 20 C -0.092826 21 C -0.108062 22 C -0.065517 23 C 0.052548 24 C -0.060429 25 C -0.002665 26 C 0.000281 27 C 0.000505 28 C -0.000114 29 C 0.000362 30 C -0.003296 31 C 0.000011 32 H 0.000539 33 H -0.009395 34 H -0.004972 35 H 0.000253 36 H -0.002406 37 H 0.000117 38 H 0.000171 39 H -0.000006 40 H 0.000040 41 H -0.000710 42 H -0.028512 43 H 0.499434 Mulliken charges: 1 1 S -0.424914 2 F -0.198182 3 F -0.128865 4 O -0.176706 5 H 0.265243 6 N -0.234067 7 N -0.140097 8 N 0.129210 9 N 0.296976 10 N -0.237441 11 C -0.109189 12 C 0.043871 13 C -0.690565 14 C 0.875802 15 C 1.328987 16 C -0.164563 17 C -0.579904 18 C 0.099968 19 C -0.652238 20 C -0.947965 21 C -0.469623 22 C 0.191886 23 C 0.787605 24 C -0.892929 25 C 0.885188 26 C -0.612229 27 C -0.752705 28 C 2.172326 29 C -0.503684 30 C -0.250981 31 C -1.791025 32 H 0.203814 33 H 0.209496 34 H 0.198498 35 H 0.222833 36 H 0.316125 37 H 0.423664 38 H 0.098711 39 H 0.249943 40 H 0.242678 41 H 0.190660 42 H 0.247129 43 H 0.277257 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.424914 2 F -0.198182 3 F -0.128865 4 O 0.088537 6 N -0.234067 7 N -0.140097 8 N 0.129210 9 N 0.296976 10 N -0.237441 11 C 0.094625 12 C 0.253367 13 C -0.166179 14 C 0.875802 15 C 1.328987 16 C 0.033934 17 C -0.579904 18 C 0.322801 19 C -0.652238 20 C -0.947965 21 C -0.153497 22 C 0.191886 23 C 1.211269 24 C -0.892929 25 C 0.885188 26 C -0.513518 27 C -0.502761 28 C 2.172326 29 C -0.261006 30 C -0.060321 31 C -1.791025 APT charges: 1 1 S 0.803955 2 F -0.917009 3 F -0.428236 4 O -0.569207 5 H 0.252108 6 N -0.664394 7 N -0.337020 8 N -0.447588 9 N 0.306283 10 N -0.686659 11 C 0.309881 12 C 0.477922 13 C 0.666225 14 C -0.229539 15 C 0.585678 16 C -0.296011 17 C 0.908162 18 C 0.721374 19 C -1.295616 20 C 0.141639 21 C 1.043958 22 C -0.438348 23 C -0.783329 24 C -0.303771 25 C 0.063742 26 C -0.139347 27 C 0.036849 28 C -0.052669 29 C -0.079057 30 C -0.201886 31 C 0.579581 32 H 0.088799 33 H 0.128732 34 H 0.120632 35 H -0.083079 36 H 0.100062 37 H 0.206865 38 H 0.107620 39 H 0.066294 40 H 0.072456 41 H 0.112207 42 H 0.059905 43 H -0.008165 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.803955 2 F -0.917009 3 F -0.428236 4 O -0.317099 6 N -0.664394 7 N -0.337020 8 N -0.447588 9 N 0.306283 10 N -0.686659 11 C 0.398681 12 C 0.606655 13 C 0.717964 14 C -0.229539 15 C 0.585678 16 C -0.175379 17 C 0.908162 18 C 0.638295 19 C -1.295616 20 C 0.141639 21 C 1.144021 22 C -0.438348 23 C -0.576464 24 C -0.303771 25 C 0.063742 26 C -0.031727 27 C 0.103143 28 C -0.052669 29 C -0.006601 30 C -0.089679 31 C 0.579581 Electronic spatial extent (au): = 102068.1188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9871 Y= -14.7214 Z= 13.4106 Tot= 19.9383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.1824 YY= -412.8678 ZZ= -107.9534 XY= -12.6571 XZ= 52.1134 YZ= -10.4407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.1521 YY= -176.5333 ZZ= 128.3811 XY= -12.6571 XZ= 52.1134 YZ= -10.4407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.2169 YYY= -7010.1804 ZZZ= -4552.5350 XYY= -663.7243 XXY= -1455.3896 XXZ= -1148.3998 XZZ= 200.5697 YZZ= -1935.0661 YYZ= -2088.2093 XYZ= 246.4525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8203.7941 YYYY= -98329.9410 ZZZZ= -107391.4923 XXXY= -8610.3506 XXXZ= -5483.0645 YYYX= -12356.1039 YYYZ= -40788.3236 ZZZX= 202.4031 ZZZY= -48769.0680 XXYY= -13109.6831 XXZZ= -12413.9428 YYZZ= -34372.4375 XXYZ= -9129.8172 YYXZ= -1051.5351 ZZXY= 650.7252 N-N= 2.788565288103D+03 E-N=-9.688628546901D+03 KE= 1.749223999420D+03 Exact polarizability: 306.856 -75.536 694.576 24.081-417.1641374.393 Approx polarizability: 370.049-153.1961166.647 138.519-868.0411926.131 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 --- -3.0805 0.0001 0.0006 0.0012 1.4622 6.8327 Low frequencies --- 13.8217 21.2465 27.9085 Diagonal vibrational polarizability: 420.7861356 306.1507509 607.0960141 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 -- 13.6368 21.0322 27.9015 Red. masses -- 9.5578 4.1592 7.2503 Frc consts -- 0.0010 0.0011 0.0033 IR Inten -- 1.5817 0.1416 1.8361 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.01 0.01 -0.05 -0.01 -0.01 -0.03 -0.07 0.05 2 9 -0.19 0.03 0.26 0.01 -0.07 0.00 0.12 -0.02 -0.07 3 9 0.15 -0.03 -0.02 -0.04 -0.00 -0.00 0.02 -0.07 0.07 4 8 0.11 -0.02 0.00 0.04 -0.01 0.00 -0.02 -0.08 0.02 5 1 0.11 -0.02 0.02 0.04 -0.02 -0.02 -0.03 -0.06 0.03 6 7 -0.08 0.00 -0.14 0.05 0.06 0.00 -0.21 0.22 -0.20 7 7 -0.03 -0.00 -0.10 0.00 0.05 0.01 0.08 0.15 0.10 8 7 0.03 -0.01 -0.10 0.02 0.04 0.01 -0.04 0.03 -0.03 9 7 0.12 -0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.05 0.02 10 7 -0.26 0.04 -0.10 0.07 0.02 0.01 0.01 0.12 -0.02 11 6 -0.08 0.00 -0.13 0.02 0.06 0.01 -0.02 0.25 -0.01 12 6 -0.00 -0.01 -0.12 0.05 0.05 -0.00 -0.21 0.08 -0.22 13 6 0.10 -0.02 -0.07 0.01 0.02 0.01 0.00 -0.10 0.02 14 6 0.11 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.08 0.03 15 6 0.05 -0.01 0.06 -0.00 -0.02 0.00 0.02 -0.06 0.02 16 6 -0.04 0.00 0.13 0.01 -0.04 0.00 0.05 -0.05 -0.01 17 6 -0.10 0.02 0.19 -0.00 -0.05 0.00 0.09 -0.03 -0.03 18 6 -0.08 0.02 0.19 -0.03 -0.05 0.00 0.10 -0.03 -0.02 19 6 0.01 0.00 0.12 -0.04 -0.03 0.00 0.07 -0.05 0.02 20 6 0.07 -0.01 0.06 -0.03 -0.02 0.00 0.04 -0.06 0.04 21 6 0.16 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.08 0.03 22 6 0.13 -0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.07 0.03 23 6 0.04 -0.01 -0.00 -0.07 -0.01 -0.02 -0.03 -0.04 0.05 24 6 0.06 -0.00 -0.01 -0.04 -0.01 -0.01 -0.01 -0.04 0.03 25 6 0.01 0.01 -0.02 -0.02 -0.00 -0.01 -0.01 -0.01 0.02 26 6 -0.08 0.01 -0.03 -0.23 -0.02 -0.05 0.01 0.02 0.05 27 6 -0.15 0.02 -0.05 -0.21 -0.02 -0.05 0.02 0.05 0.04 28 6 -0.12 0.02 -0.06 0.03 0.01 0.00 -0.00 0.06 0.00 29 6 -0.02 0.02 -0.05 0.24 0.03 0.05 -0.03 0.03 -0.03 30 6 0.05 0.01 -0.03 0.22 0.02 0.04 -0.03 -0.00 -0.02 31 6 -0.19 0.03 -0.08 0.05 0.01 0.01 0.00 0.09 -0.01 32 1 -0.14 0.01 -0.14 0.02 0.07 0.01 0.03 0.36 0.06 33 1 0.03 -0.01 -0.13 0.07 0.04 -0.01 -0.33 0.01 -0.35 34 1 -0.07 0.01 0.14 0.03 -0.04 0.00 0.05 -0.05 -0.02 35 1 -0.13 0.03 0.26 -0.04 -0.06 0.00 0.12 -0.02 -0.03 36 1 0.20 -0.02 0.02 0.01 -0.01 0.00 0.03 -0.08 0.03 37 1 0.01 -0.00 -0.01 -0.08 -0.01 -0.02 -0.05 -0.03 0.06 38 1 -0.11 0.00 -0.02 -0.42 -0.05 -0.09 0.03 0.02 0.08 39 1 -0.22 0.02 -0.06 -0.38 -0.04 -0.08 0.04 0.07 0.06 40 1 0.01 0.03 -0.06 0.43 0.05 0.09 -0.05 0.03 -0.06 41 1 0.12 0.01 -0.02 0.38 0.04 0.08 -0.05 -0.03 -0.04 42 1 0.11 -0.03 -0.08 -0.01 0.03 0.01 0.04 -0.12 0.11 43 1 0.13 -0.03 -0.11 0.02 0.03 0.00 -0.00 -0.18 -0.05 4 5 6 A A A Frequencies -- 28.1115 41.5072 43.5141 Red. masses -- 8.2093 7.3486 8.8660 Frc consts -- 0.0038 0.0075 0.0099 IR Inten -- 4.9786 4.4428 4.0198 Atom AN X Y Z X Y Z X Y Z 1 16 0.18 0.03 0.06 -0.07 -0.04 -0.02 0.12 -0.12 0.03 2 9 0.13 0.02 -0.15 0.21 0.01 -0.11 -0.08 0.17 -0.05 3 9 -0.07 0.04 0.03 -0.12 0.04 0.19 -0.07 -0.04 0.11 4 8 -0.09 0.04 0.02 0.08 0.00 -0.01 -0.11 -0.05 -0.10 5 1 -0.10 0.05 0.09 0.08 -0.00 -0.04 -0.12 -0.03 -0.01 6 7 -0.19 -0.09 -0.01 -0.01 -0.05 -0.01 0.20 0.03 0.08 7 7 -0.06 -0.06 -0.03 -0.24 -0.04 -0.14 0.03 0.00 0.07 8 7 -0.09 -0.04 -0.01 0.01 0.01 -0.04 -0.01 -0.02 0.04 9 7 0.05 0.03 0.04 0.06 -0.04 0.01 -0.05 -0.12 -0.03 10 7 -0.23 -0.07 -0.00 0.03 0.10 -0.04 -0.03 0.23 -0.14 11 6 -0.12 -0.09 -0.03 -0.24 -0.07 -0.11 0.16 0.03 0.09 12 6 -0.16 -0.06 -0.00 0.14 -0.00 0.03 0.09 -0.00 0.05 13 6 -0.05 -0.00 -0.01 0.05 0.04 -0.04 -0.09 -0.05 0.03 14 6 -0.06 0.03 0.01 0.06 0.00 0.01 -0.10 -0.05 -0.04 15 6 -0.03 0.03 -0.01 0.03 0.02 0.05 -0.07 0.00 -0.02 16 6 0.03 0.03 -0.06 0.12 0.01 -0.03 -0.07 0.06 -0.06 17 6 0.07 0.02 -0.10 0.10 0.02 -0.01 -0.07 0.11 -0.01 18 6 0.07 0.02 -0.11 -0.02 0.02 0.10 -0.08 0.11 0.07 19 6 0.02 0.03 -0.06 -0.11 0.03 0.18 -0.08 0.06 0.12 20 6 -0.03 0.03 -0.01 -0.07 0.03 0.14 -0.07 0.01 0.07 21 6 -0.03 0.04 0.01 0.09 -0.03 0.03 -0.11 -0.10 -0.03 22 6 0.06 0.04 0.04 0.05 -0.04 0.01 -0.03 -0.12 -0.02 23 6 0.22 0.02 0.07 -0.09 -0.04 -0.02 0.17 -0.11 0.04 24 6 0.13 0.02 0.05 -0.02 -0.04 -0.00 0.06 -0.10 0.00 25 6 0.10 0.01 0.05 -0.02 -0.02 -0.01 0.05 -0.06 -0.01 26 6 -0.05 -0.02 0.01 0.01 0.00 0.01 0.00 -0.01 0.02 27 6 -0.12 -0.04 0.00 0.02 0.03 0.00 -0.01 0.05 -0.00 28 6 -0.05 -0.03 0.03 -0.00 0.03 -0.03 0.02 0.07 -0.07 29 6 0.12 -0.00 0.07 -0.03 0.01 -0.05 0.07 0.02 -0.10 30 6 0.18 0.02 0.08 -0.04 -0.02 -0.04 0.08 -0.04 -0.07 31 6 -0.14 -0.05 0.01 0.02 0.06 -0.03 -0.01 0.15 -0.10 32 1 -0.12 -0.12 -0.04 -0.41 -0.11 -0.17 0.22 0.06 0.12 33 1 -0.20 -0.05 0.01 0.34 0.03 0.11 0.09 -0.02 0.03 34 1 0.04 0.03 -0.06 0.22 0.01 -0.11 -0.07 0.06 -0.11 35 1 0.11 0.02 -0.15 -0.04 0.02 0.12 -0.09 0.16 0.11 36 1 -0.08 0.04 -0.00 0.13 -0.04 0.06 -0.19 -0.10 -0.02 37 1 0.30 0.02 0.08 -0.17 -0.03 -0.04 0.27 -0.10 0.08 38 1 -0.12 -0.02 -0.01 0.02 0.00 0.03 -0.03 -0.02 0.07 39 1 -0.24 -0.06 -0.03 0.04 0.05 0.02 -0.06 0.09 0.02 40 1 0.18 0.00 0.09 -0.04 0.01 -0.07 0.10 0.03 -0.15 41 1 0.30 0.04 0.11 -0.06 -0.03 -0.06 0.12 -0.08 -0.10 42 1 -0.03 -0.01 -0.04 0.02 0.05 -0.07 -0.09 -0.06 0.07 43 1 -0.06 -0.00 -0.01 0.10 0.07 -0.05 -0.12 -0.07 0.04 7 8 9 A A A Frequencies -- 57.5390 61.7239 84.0098 Red. masses -- 6.3710 9.6875 7.8464 Frc consts -- 0.0124 0.0217 0.0326 IR Inten -- 0.4636 0.5917 0.6586 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.03 -0.04 0.24 0.01 0.02 -0.05 -0.05 -0.09 2 9 0.05 -0.04 -0.02 0.03 -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 0.02 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 -0.06 -0.09 -0.01 -0.17 -0.09 -0.00 -0.20 -0.05 0.12 7 7 0.30 -0.04 0.02 0.12 -0.03 -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 0.09 9 7 0.09 0.03 0.00 -0.15 -0.01 -0.04 0.02 -0.10 0.04 10 7 -0.08 -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 -0.03 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 -0.10 19 6 -0.20 0.01 0.14 -0.04 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 0.00 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 -0.02 -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 0.05 0.02 -0.01 -0.21 -0.03 -0.06 0.05 -0.14 0.00 26 6 0.07 0.01 -0.01 -0.24 -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 0.02 0.01 -0.00 -0.14 -0.02 -0.05 0.06 -0.07 -0.08 30 6 0.04 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 -0.44 -0.06 -0.08 -0.28 -0.02 0.01 -0.21 0.09 0.19 34 1 0.16 -0.01 -0.10 0.08 0.01 0.00 -0.06 0.03 0.15 35 1 -0.22 -0.03 0.16 -0.06 -0.00 0.08 0.13 -0.05 -0.17 36 1 0.11 0.02 0.01 -0.09 0.03 -0.00 -0.03 0.03 0.11 37 1 -0.13 0.03 -0.06 0.20 -0.02 0.00 -0.05 -0.14 -0.11 38 1 0.08 0.02 -0.02 -0.28 -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 -- 103.3718 124.6612 138.3123 Red. masses -- 6.8950 7.9663 9.3105 Frc consts -- 0.0434 0.0729 0.1049 IR Inten -- 4.4565 0.8434 6.7441 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 0.04 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 0.08 -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 0.07 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 0.25 0.03 -0.15 0.14 -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 0.10 -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 -0.02 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 -- 149.3550 164.1050 172.1705 Red. masses -- 8.3196 9.0002 9.1836 Frc consts -- 0.1093 0.1428 0.1604 IR Inten -- 13.0441 19.8447 0.7942 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 0.10 -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 0.03 -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 0.02 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 0.09 -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 0.10 -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 -- 186.6830 220.1026 235.2478 Red. masses -- 7.4118 7.1557 6.8290 Frc consts -- 0.1522 0.2042 0.2227 IR Inten -- 6.8175 11.9385 7.6248 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 0.09 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 0.02 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 0.00 -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 0.16 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 0.03 -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 -- 270.7350 282.8116 288.8595 Red. masses -- 11.6904 6.0043 6.4541 Frc consts -- 0.5049 0.2829 0.3173 IR Inten -- 3.5910 6.6843 3.8851 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 0.11 -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 -0.03 0.04 -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 0.01 0.11 0.05 -0.09 -0.15 -0.06 0.12 8 7 0.07 -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 0.01 -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 0.17 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 0.03 29 6 0.02 -0.01 -0.08 0.01 -0.00 -0.01 0.00 -0.00 0.00 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 -0.02 -0.06 0.02 -0.01 -0.03 -0.03 0.01 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 0.00 0.04 0.22 0.47 0.02 0.18 0.30 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 0.01 0.02 0.01 0.02 -0.03 0.02 0.02 0.04 22 23 24 A A A Frequencies -- 308.0419 342.0213 357.6592 Red. masses -- 9.9249 8.3410 4.3354 Frc consts -- 0.5549 0.5749 0.3268 IR Inten -- 12.3651 37.3304 22.3799 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 0.16 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 0.00 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 0.03 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 0.01 0.04 13 6 0.01 0.01 0.00 -0.05 -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 0.04 -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 0.01 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 -0.12 -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 -0.09 0.04 -0.11 -0.04 25 26 27 A A A Frequencies -- 378.1206 386.5179 397.1779 Red. masses -- 7.1880 3.6925 2.1583 Frc consts -- 0.6055 0.3250 0.2006 IR Inten -- 21.4818 34.2055 2.5416 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 0.59 -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 -0.01 -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 -0.01 0.15 0.04 -0.14 0.05 -0.02 0.03 -0.01 18 6 -0.24 -0.02 0.20 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 -0.10 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 -0.04 -0.00 -0.03 0.06 0.02 -0.05 0.09 0.05 33 1 -0.06 0.05 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 0.00 -0.20 0.11 -0.07 0.06 0.08 36 1 0.03 0.01 0.01 -0.27 0.05 -0.00 0.26 -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 0.02 -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 0.17 -0.10 0.16 -0.11 0.15 -0.22 -0.39 0.28 -0.42 43 1 0.00 -0.21 -0.07 0.04 0.27 0.09 0.11 0.55 0.14 28 29 30 A A A Frequencies -- 405.6642 442.0087 447.5587 Red. masses -- 2.8703 5.9741 7.9053 Frc consts -- 0.2783 0.6877 0.9330 IR Inten -- 0.3269 55.1981 325.3515 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 0.58 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 -0.03 -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 -0.06 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 -0.02 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 -- 459.3265 465.1444 484.7533 Red. masses -- 5.0866 1.3359 5.1089 Frc consts -- 0.6323 0.1703 0.7073 IR Inten -- 6.9031 31.0345 8.8805 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 0.33 -0.11 -0.09 0.96 -0.09 0.15 -0.14 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 -0.00 -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 0.02 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 0.00 -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 -0.15 -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 0.03 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 -0.05 -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 -0.18 -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 -0.16 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 -- 535.6032 541.3166 555.3385 Red. masses -- 6.2886 7.5321 5.6415 Frc consts -- 1.0629 1.3004 1.0251 IR Inten -- 907.6818 103.9351 3.3226 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 -0.09 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 0.05 -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 -0.10 0.15 -0.02 0.02 -0.02 0.07 20 6 -0.02 0.22 -0.12 0.02 0.13 -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 -0.02 -0.04 0.01 0.03 0.30 0.04 0.07 23 6 0.01 0.03 -0.05 -0.02 -0.13 0.05 0.09 0.01 0.02 24 6 -0.03 0.04 0.04 -0.00 -0.11 -0.05 -0.14 0.01 -0.04 25 6 -0.02 0.04 0.12 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 -0.19 -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 -0.26 -0.04 0.11 35 1 0.00 -0.38 -0.12 -0.05 -0.24 -0.03 -0.13 0.03 0.24 36 1 0.25 -0.07 0.01 0.19 -0.04 0.03 -0.08 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 0.15 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 0.21 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 -0.03 -0.01 -0.37 -0.22 -0.03 37 38 39 A A A Frequencies -- 560.6545 575.5867 580.7364 Red. masses -- 3.9972 6.9248 3.8301 Frc consts -- 0.7403 1.3517 0.7611 IR Inten -- 97.9033 33.1632 84.0733 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 0.02 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 0.13 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 0.05 0.04 -0.01 0.04 15 6 0.07 0.01 -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 -0.03 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 -0.02 -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 0.22 -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 0.04 -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 0.33 -0.03 -0.36 -0.11 -0.03 0.03 -0.15 -0.01 0.09 36 1 -0.37 -0.02 -0.16 -0.06 -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 0.05 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 -- 588.5923 606.8027 630.8849 Red. masses -- 4.4494 7.6549 7.5601 Frc consts -- 0.9082 1.6607 1.7729 IR Inten -- 340.8166 98.9259 1340.0223 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 0.05 -0.04 0.04 -0.03 -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 0.12 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 -0.22 -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 0.03 16 6 0.02 0.10 0.10 -0.09 -0.07 -0.02 -0.07 -0.10 -0.04 17 6 0.17 -0.02 -0.14 0.15 -0.02 -0.14 0.07 -0.04 -0.12 18 6 -0.13 -0.04 -0.06 0.04 0.02 0.15 0.12 0.06 0.22 19 6 -0.08 -0.08 -0.10 0.13 0.09 0.01 0.14 0.37 0.06 20 6 0.02 0.05 -0.06 -0.04 0.01 0.06 -0.03 0.03 -0.03 21 6 -0.07 -0.10 0.01 0.05 -0.04 -0.21 -0.05 -0.02 0.07 22 6 0.19 -0.09 0.07 0.06 -0.12 -0.17 0.01 0.09 0.13 23 6 0.04 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 0.00 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 -0.00 -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 -0.05 -0.01 -0.03 -0.15 -0.00 0.03 -0.30 -0.02 -0.10 34 1 -0.14 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 0.05 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 -0.05 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 -0.01 -0.03 0.03 0.12 0.02 -0.03 -0.08 40 1 -0.09 0.03 -0.06 -0.02 0.01 0.09 0.01 -0.00 -0.03 41 1 -0.09 -0.07 -0.03 -0.01 0.04 0.02 0.01 -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 -- 647.6570 657.4786 661.0385 Red. masses -- 6.2477 3.9917 6.5884 Frc consts -- 1.5440 1.0166 1.6962 IR Inten -- 162.7988 94.2504 21.1761 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 -0.19 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 -0.07 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 -0.05 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 -0.02 -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 0.03 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 0.01 0.32 -0.03 -0.03 -0.03 -0.02 0.01 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 -0.08 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 0.19 30 6 0.01 0.06 -0.11 0.01 -0.02 0.09 -0.07 -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 0.25 0.03 0.13 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 0.17 -0.02 0.08 -0.02 0.11 -0.20 37 1 -0.14 -0.08 0.01 0.25 -0.02 0.05 -0.09 -0.14 -0.06 38 1 0.01 0.13 0.01 -0.03 -0.08 -0.03 0.06 -0.22 -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 -0.14 0.05 0.01 -0.02 0.20 0.16 41 1 0.03 0.10 -0.07 -0.06 -0.04 0.07 -0.04 -0.08 0.27 42 1 -0.07 0.01 -0.10 -0.04 0.01 0.15 0.01 -0.01 -0.13 43 1 0.07 0.07 -0.01 -0.16 -0.00 0.14 0.09 0.01 -0.10 46 47 48 A A A Frequencies -- 670.8395 688.4339 715.7080 Red. masses -- 3.7234 3.5512 4.8175 Frc consts -- 0.9873 0.9916 1.4539 IR Inten -- 1.2660 30.9696 55.4023 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 -0.01 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 0.09 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 -0.02 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 0.06 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 0.03 -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 -0.08 -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 -0.08 -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 0.02 34 1 0.06 -0.01 -0.06 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 0.10 -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 0.08 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 -0.04 0.02 -0.04 -0.01 0.03 0.05 0.00 -0.05 49 50 51 A A A Frequencies -- 731.8483 746.8316 749.2683 Red. masses -- 6.8580 5.4041 4.0264 Frc consts -- 2.1642 1.7759 1.3318 IR Inten -- 96.5159 112.3385 36.7464 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 -0.03 -0.04 4 8 0.01 -0.05 -0.03 -0.02 -0.06 -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 0.05 0.05 -0.01 -0.03 9 7 0.01 -0.07 -0.09 0.03 -0.07 -0.09 0.02 0.04 0.06 10 7 0.01 -0.01 -0.04 -0.00 -0.02 -0.05 -0.03 0.01 0.02 11 6 0.02 -0.02 -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 -0.06 -0.01 -0.02 0.03 13 6 -0.16 0.00 0.16 0.05 0.07 0.28 0.00 -0.03 -0.14 14 6 -0.03 -0.03 0.07 -0.01 -0.04 0.12 0.00 0.02 -0.06 15 6 0.24 0.12 0.03 -0.07 -0.09 0.01 0.02 0.04 0.01 16 6 0.10 0.23 0.15 -0.04 -0.12 -0.05 0.02 0.06 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 -0.01 0.02 19 6 0.10 -0.02 0.04 -0.04 0.08 -0.03 0.02 -0.04 0.02 20 6 -0.02 0.04 0.14 -0.03 -0.02 -0.07 0.02 0.01 0.03 21 6 0.01 0.15 -0.01 -0.00 0.14 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 0.17 0.00 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 0.13 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 0.05 -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 0.05 34 1 0.11 0.23 0.40 -0.10 -0.12 -0.18 0.08 0.06 0.07 35 1 0.09 0.10 0.16 -0.07 -0.05 -0.08 0.03 0.02 0.04 36 1 0.14 0.15 0.00 0.18 0.14 -0.01 -0.06 -0.07 -0.01 37 1 -0.01 -0.05 0.00 0.24 -0.05 0.04 0.39 0.02 0.11 38 1 -0.03 0.02 0.06 -0.30 -0.00 0.02 -0.41 -0.06 -0.13 39 1 0.01 0.03 0.03 0.17 0.05 0.06 0.25 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 -0.28 -0.02 0.02 -0.39 -0.05 -0.13 42 1 -0.29 0.04 0.13 -0.05 0.11 0.20 0.06 -0.05 -0.11 43 1 -0.08 0.11 0.20 0.15 0.12 0.25 -0.05 -0.06 -0.13 52 53 54 A A A Frequencies -- 786.8061 807.3361 830.3962 Red. masses -- 6.9624 4.2014 1.5030 Frc consts -- 2.5395 1.6134 0.6106 IR Inten -- 13.9403 254.3235 89.0413 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 0.00 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 0.05 -0.00 0.00 0.01 12 6 -0.00 -0.01 0.01 -0.00 -0.01 0.05 -0.00 -0.00 0.00 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 -0.02 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 -0.03 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 -0.12 0.04 -0.41 0.21 0.25 0.08 0.02 0.05 37 1 -0.02 -0.02 0.05 -0.11 0.06 -0.02 0.86 0.02 0.24 38 1 -0.10 0.27 0.27 -0.05 -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 0.03 0.41 -0.04 -0.02 0.01 0.22 0.02 0.05 42 1 0.06 -0.03 -0.06 -0.15 -0.08 -0.28 0.03 -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 -- 843.3261 848.1963 850.2072 Red. masses -- 1.6676 1.3498 4.0581 Frc consts -- 0.6988 0.5722 1.7283 IR Inten -- 66.3046 103.7558 1335.4634 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 0.03 4 8 0.01 0.00 -0.00 -0.00 -0.03 -0.00 0.03 0.16 0.02 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 -0.05 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 0.06 17 6 0.06 0.00 -0.05 -0.01 -0.01 -0.00 0.06 0.04 0.02 18 6 0.00 0.03 -0.02 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 0.01 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 -0.55 0.02 0.00 -0.01 -0.10 -0.02 0.05 35 1 -0.18 0.03 0.15 -0.01 -0.00 0.04 0.08 0.02 -0.25 36 1 -0.08 0.02 0.05 0.04 0.02 0.04 -0.23 -0.11 -0.23 37 1 0.06 0.03 0.05 -0.07 0.03 0.03 0.27 -0.16 -0.16 38 1 0.00 0.01 0.01 0.56 0.07 0.13 0.30 0.00 0.05 39 1 0.01 0.00 -0.02 0.56 0.06 0.11 0.27 0.03 0.13 40 1 0.02 -0.01 -0.01 -0.37 -0.05 -0.09 -0.18 0.02 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 -0.28 -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 -- 869.9700 873.2568 881.7824 Red. masses -- 1.7471 1.4831 1.8023 Frc consts -- 0.7791 0.6664 0.8257 IR Inten -- 32.8754 30.9752 402.4511 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 -0.01 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 0.03 -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 -0.03 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 -0.09 -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 0.23 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 0.62 36 1 -0.02 -0.00 -0.01 -0.04 0.01 0.01 -0.09 -0.00 -0.09 37 1 -0.26 -0.01 -0.06 0.01 0.01 0.00 0.02 0.05 0.12 38 1 0.27 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 0.06 0.05 61 62 63 A A A Frequencies -- 897.8632 898.6153 910.1123 Red. masses -- 2.6370 1.5172 2.2746 Frc consts -- 1.2525 0.7218 1.1101 IR Inten -- 229.1971 38.2559 112.9473 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 0.01 0.00 0.00 0.07 0.01 5 1 -0.01 0.15 -0.02 -0.01 0.05 -0.01 0.05 -0.15 0.04 6 7 -0.01 -0.01 -0.02 0.03 -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 0.00 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 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.09 -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 -0.02 0.00 0.02 0.06 -0.01 -0.03 14 6 0.09 -0.03 -0.05 0.03 -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 0.01 -0.00 -0.02 0.00 -0.00 -0.01 0.05 -0.02 0.07 17 6 0.02 -0.00 -0.02 0.01 -0.00 -0.01 0.03 0.02 0.04 18 6 -0.07 -0.00 0.07 -0.02 0.00 0.02 -0.03 0.06 -0.05 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 -0.01 -0.03 -0.05 -0.02 21 6 0.06 0.01 -0.05 0.02 0.00 -0.02 -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 -0.04 0.09 0.15 -0.01 0.02 0.04 0.01 0.06 0.05 24 6 -0.03 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 0.01 0.01 -0.01 0.01 0.03 26 6 0.00 0.04 -0.02 0.00 0.01 -0.01 -0.00 0.02 -0.01 27 6 0.01 0.05 -0.07 0.00 0.01 -0.02 0.01 0.03 -0.04 28 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.08 -0.01 0.00 -0.02 -0.00 0.01 -0.04 -0.01 30 6 0.00 -0.06 0.01 0.00 -0.02 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 -0.44 -0.03 -0.13 0.90 0.07 0.25 -0.01 -0.01 -0.01 33 1 0.06 0.01 -0.01 -0.16 -0.01 -0.05 -0.02 -0.02 0.01 34 1 -0.09 -0.00 0.05 -0.03 -0.00 0.02 0.06 -0.02 0.05 35 1 0.41 -0.01 -0.41 0.11 -0.00 -0.11 -0.08 0.04 -0.02 36 1 -0.25 0.04 -0.21 -0.06 0.01 -0.06 0.88 -0.04 0.04 37 1 0.00 0.16 0.26 -0.00 0.05 0.08 -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 -0.12 0.00 0.00 -0.03 -0.01 0.00 -0.06 40 1 0.02 -0.08 -0.08 0.01 -0.02 -0.02 0.01 -0.04 -0.04 41 1 0.00 -0.07 0.01 0.00 -0.02 0.00 -0.00 -0.03 0.00 42 1 -0.16 -0.00 0.06 -0.03 0.00 0.03 0.04 0.00 -0.08 43 1 -0.04 0.04 0.08 -0.01 0.00 0.01 0.05 -0.00 -0.02 64 65 66 A A A Frequencies -- 920.0036 942.3493 971.5724 Red. masses -- 2.9714 4.6515 6.3001 Frc consts -- 1.4818 2.4337 3.5039 IR Inten -- 515.2956 595.7966 7.8885 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.02 0.01 -0.10 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 -0.01 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 0.37 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 -0.00 -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 -0.01 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 -0.01 0.21 -0.02 -0.02 0.09 -0.04 0.02 -0.01 0.06 14 6 -0.00 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 0.00 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 0.01 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 0.02 0.03 -0.01 -0.00 -0.01 23 6 0.01 0.06 -0.06 -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 -0.06 -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 0.04 0.09 -0.10 -0.03 0.02 0.01 36 1 -0.26 0.02 0.02 -0.02 -0.00 0.00 -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 0.08 0.00 0.00 -0.00 40 1 0.02 -0.04 -0.04 -0.04 0.07 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 -- 986.2519 990.9330 1002.6497 Red. masses -- 1.3433 2.6661 1.3667 Frc consts -- 0.7698 1.5425 0.8095 IR Inten -- 0.8722 213.1333 1.5026 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 -0.03 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 0.05 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 0.56 -0.02 0.15 -0.00 -0.00 -0.01 37 1 -0.00 0.00 0.01 -0.03 0.00 -0.07 -0.01 -0.00 -0.01 38 1 -0.60 -0.07 -0.12 -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 0.27 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 0.08 -0.04 0.24 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 -- 1013.6387 1018.0082 1029.3333 Red. masses -- 3.8199 5.4680 4.1378 Frc consts -- 2.3124 3.3387 2.5830 IR Inten -- 550.4548 1416.8259 70.5414 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 0.06 -0.11 -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 0.31 -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 0.26 -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 0.01 0.01 0.01 -0.09 -0.03 -0.09 -0.02 -0.01 -0.02 18 6 -0.01 0.05 -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 -0.11 -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 0.04 -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 0.01 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 0.02 -0.01 0.05 0.02 0.08 -0.44 -0.24 34 1 0.07 -0.10 0.00 -0.02 0.33 -0.26 -0.03 0.04 -0.10 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 -0.04 -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 -0.01 -0.14 -0.18 -0.28 -0.15 -0.05 73 74 75 A A A Frequencies -- 1031.7326 1080.7518 1129.6998 Red. masses -- 2.9242 2.5682 3.0529 Frc consts -- 1.8339 1.7674 2.2956 IR Inten -- 13.3046 47.9797 80.5848 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 -0.02 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 0.11 -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 -0.00 -0.41 35 1 -0.00 -0.04 0.00 0.00 -0.02 -0.01 -0.29 -0.56 -0.27 36 1 0.00 0.00 0.00 0.02 -0.02 0.04 -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 -0.35 -0.06 0.06 0.24 -0.00 -0.00 0.00 41 1 0.06 -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 -- 1144.7931 1150.6508 1157.2759 Red. masses -- 1.4202 2.1774 2.0127 Frc consts -- 1.0966 1.6986 1.5882 IR Inten -- 6.1313 124.2992 78.6672 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 -0.02 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 -0.01 -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 -0.07 -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 0.22 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 -0.01 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 -0.05 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 0.03 -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 -- 1176.9372 1203.3048 1220.9975 Red. masses -- 3.4022 1.5465 2.0145 Frc consts -- 2.7766 1.3193 1.7694 IR Inten -- 107.9945 5.1773 34.6689 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 -0.03 -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 -0.01 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 -0.04 -0.00 -0.05 20 6 -0.08 0.04 -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 -0.09 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 -0.36 35 1 -0.03 -0.39 -0.03 -0.00 -0.00 -0.00 0.17 0.36 0.14 36 1 0.01 0.02 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 0.19 0.26 38 1 -0.00 -0.00 0.00 -0.06 -0.10 0.32 -0.05 0.00 0.23 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 0.15 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 -0.02 -0.11 -0.01 -0.00 0.00 0.17 0.03 -0.08 82 83 84 A A A Frequencies -- 1224.5452 1230.2372 1232.5334 Red. masses -- 1.9791 1.6453 2.5557 Frc consts -- 1.7485 1.4671 2.2875 IR Inten -- 146.3383 7.8667 320.8251 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 -0.00 0.00 4 8 -0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 0.00 5 1 0.02 -0.17 0.04 0.01 -0.06 0.03 0.01 -0.03 0.02 6 7 -0.00 -0.01 0.01 0.01 0.07 -0.07 -0.00 -0.08 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 -0.05 -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 -0.07 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 -0.02 -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 -0.01 -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 -0.14 -0.02 23 6 -0.01 0.03 0.04 -0.00 0.01 0.00 -0.01 0.06 0.02 24 6 -0.00 0.00 0.01 -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 0.01 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 -0.20 -0.07 0.41 0.15 33 1 0.02 -0.03 -0.05 -0.15 0.32 0.54 0.09 -0.16 -0.38 34 1 -0.25 -0.02 -0.35 -0.13 -0.01 -0.18 -0.10 -0.00 -0.13 35 1 0.20 0.39 0.15 0.14 0.27 0.11 0.12 0.21 0.08 36 1 0.01 0.00 -0.05 0.02 0.04 -0.06 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 0.08 0.00 -0.40 -0.03 -0.00 0.15 -0.04 0.01 0.19 39 1 -0.05 0.14 0.17 0.01 -0.03 -0.03 0.00 -0.01 -0.00 40 1 -0.03 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 0.00 -0.14 -0.03 0.07 -0.18 -0.04 0.04 85 86 87 A A A Frequencies -- 1247.1548 1251.6004 1287.5773 Red. masses -- 3.5272 2.3876 1.5877 Frc consts -- 3.2324 2.2037 1.5508 IR Inten -- 229.4629 117.8354 156.2805 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.00 -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 0.01 -0.08 0.00 -0.15 0.92 -0.00 6 7 -0.01 0.04 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 7 7 -0.01 -0.03 0.06 -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 -0.03 0.10 0.10 -0.02 0.10 0.08 -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 -0.03 -0.00 0.01 0.01 0.01 -0.02 -0.02 13 6 -0.03 -0.05 0.05 -0.00 0.01 -0.01 0.03 -0.03 0.03 14 6 -0.00 0.19 0.11 0.00 -0.03 0.05 -0.14 -0.01 -0.03 15 6 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.03 0.00 16 6 -0.01 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 0.03 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 -0.05 0.02 0.02 0.00 22 6 0.01 -0.12 -0.08 0.02 -0.12 -0.09 0.00 -0.04 -0.03 23 6 -0.01 0.10 0.06 0.03 -0.02 -0.10 0.00 -0.01 -0.00 24 6 -0.02 -0.10 0.09 0.01 -0.13 -0.03 0.00 0.02 -0.00 25 6 0.04 -0.11 -0.10 -0.03 -0.01 0.14 0.00 -0.01 -0.01 26 6 0.00 0.03 -0.03 0.01 0.00 -0.05 0.00 0.00 -0.01 27 6 -0.01 0.01 0.04 -0.00 0.04 -0.00 -0.00 0.00 0.01 28 6 0.01 -0.03 -0.02 -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 0.03 -0.17 -0.05 0.01 -0.04 -0.03 -0.00 0.01 0.02 33 1 -0.01 -0.00 0.10 -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 -0.14 -0.31 -0.14 0.00 -0.01 -0.00 0.05 0.17 0.07 36 1 0.04 0.02 -0.32 -0.01 0.04 0.05 0.03 0.04 -0.14 37 1 0.08 -0.16 -0.31 -0.15 0.50 0.58 -0.02 0.03 0.06 38 1 0.00 0.02 -0.01 0.08 0.07 -0.43 -0.00 -0.01 0.03 39 1 -0.03 0.06 0.09 -0.00 0.05 0.00 -0.01 0.02 0.02 40 1 -0.05 0.01 0.21 0.04 0.01 -0.19 -0.00 0.00 0.01 41 1 -0.06 0.25 0.17 0.02 -0.06 -0.08 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 -0.04 -0.02 -0.01 0.07 0.02 0.03 88 89 90 A A A Frequencies -- 1307.4699 1313.1542 1313.9861 Red. masses -- 2.8849 3.7856 1.9235 Frc consts -- 2.9057 3.8460 1.9567 IR Inten -- 28.8547 1114.9346 227.7018 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 -0.29 0.02 -0.01 0.07 -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 -0.01 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 -0.06 -0.06 0.23 -0.02 -0.02 0.07 10 7 -0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 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 0.02 -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 0.02 0.01 -0.01 0.02 -0.01 21 6 -0.00 0.01 0.02 0.00 0.03 -0.03 0.01 -0.05 -0.07 22 6 -0.01 -0.02 0.03 0.03 -0.12 -0.12 0.04 0.10 -0.14 23 6 0.00 -0.00 -0.01 0.01 -0.12 -0.06 -0.01 0.01 0.04 24 6 0.00 -0.01 -0.01 0.00 0.24 -0.01 -0.01 0.04 0.04 25 6 -0.00 0.01 0.01 0.02 0.14 -0.15 0.02 -0.06 -0.04 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 0.06 -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 -0.03 30 6 -0.00 0.00 0.00 0.01 -0.07 -0.03 -0.00 0.02 0.01 31 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.19 0.60 0.56 -0.00 0.01 0.00 -0.02 0.06 0.06 33 1 -0.06 0.07 0.23 0.00 -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 0.01 0.03 0.07 0.05 36 1 0.05 0.04 -0.21 0.08 0.06 -0.32 -0.22 -0.16 0.88 37 1 -0.00 0.01 0.01 -0.08 0.14 0.31 0.01 -0.06 -0.05 38 1 0.00 0.00 -0.02 -0.09 -0.13 0.48 -0.02 -0.01 0.09 39 1 0.00 -0.01 -0.01 -0.06 0.14 0.20 -0.02 0.05 0.05 40 1 0.00 -0.00 -0.02 0.01 0.02 -0.05 -0.01 0.02 0.06 41 1 0.00 -0.01 -0.01 0.06 -0.23 -0.16 -0.01 0.04 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 0.10 0.01 -0.09 0.03 -0.05 -0.09 91 92 93 A A A Frequencies -- 1327.0216 1340.2627 1352.6887 Red. masses -- 3.3235 6.9093 2.2011 Frc consts -- 3.4483 7.3125 2.3730 IR Inten -- 264.5852 3.0393 181.9310 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 -0.04 0.02 -0.01 0.01 -0.01 0.00 5 1 -0.02 0.12 -0.01 0.07 -0.49 0.01 -0.01 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 0.15 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.03 0.00 -0.03 -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 -0.03 -0.03 -0.03 0.12 13 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.01 -0.00 -0.06 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 0.01 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 0.27 -0.13 -0.01 0.01 -0.01 18 6 0.00 -0.00 0.00 -0.07 -0.27 -0.08 -0.02 -0.01 -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 0.06 -0.01 25 6 -0.01 0.11 -0.02 -0.00 -0.02 0.02 0.00 -0.06 0.02 26 6 -0.03 -0.05 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 0.29 -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 -0.02 -0.04 -0.07 -0.05 -0.01 -0.06 35 1 0.02 0.02 0.01 0.12 0.24 0.14 -0.02 -0.01 -0.01 36 1 -0.10 -0.05 0.36 0.07 0.00 -0.17 0.07 0.03 -0.27 37 1 -0.01 0.06 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.06 38 1 0.09 0.05 -0.43 0.02 0.02 -0.10 0.04 0.03 -0.20 39 1 0.08 -0.31 -0.20 0.02 -0.06 -0.05 0.05 -0.18 -0.14 40 1 -0.07 -0.11 0.36 -0.01 -0.02 0.07 -0.05 -0.05 0.25 41 1 -0.07 0.26 0.23 -0.01 0.05 0.04 -0.04 0.14 0.11 42 1 -0.05 0.01 0.03 0.02 -0.01 -0.05 -0.27 0.02 0.30 43 1 -0.01 -0.02 -0.01 -0.13 0.06 0.17 0.44 -0.09 -0.47 94 95 96 A A A Frequencies -- 1353.3168 1377.6622 1397.2072 Red. masses -- 1.9823 1.3532 2.8522 Frc consts -- 2.1391 1.5133 3.2805 IR Inten -- 683.6635 33.0674 0.4343 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 -0.01 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 -0.02 -0.02 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 0.02 -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 -0.02 -0.01 0.05 -0.14 -0.16 12 6 0.01 0.02 -0.05 -0.01 -0.00 0.03 -0.04 -0.07 0.18 13 6 -0.03 0.01 0.04 -0.12 0.00 0.08 0.03 -0.03 -0.00 14 6 0.02 -0.03 -0.00 -0.00 -0.00 -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 0.01 0.02 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 -0.04 20 6 0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 0.03 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 0.05 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 -0.08 -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 0.33 0.03 33 1 0.02 0.01 -0.08 0.03 -0.08 -0.09 0.09 -0.40 -0.28 34 1 0.02 -0.00 0.03 0.01 0.02 0.01 0.11 -0.02 0.15 35 1 -0.01 0.00 0.00 0.04 0.11 0.04 0.00 -0.08 -0.01 36 1 0.02 0.01 -0.08 -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 -0.35 -0.26 -0.01 0.04 0.02 0.00 -0.00 -0.00 40 1 -0.10 -0.10 0.51 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 0.25 -0.03 -0.18 0.59 -0.13 -0.26 0.08 0.00 -0.36 43 1 -0.10 0.06 0.15 0.59 0.11 -0.36 -0.42 -0.00 0.36 97 98 99 A A A Frequencies -- 1403.2004 1410.2640 1441.6220 Red. masses -- 3.0148 3.0876 2.9184 Frc consts -- 3.4974 3.6180 3.5736 IR Inten -- 75.3640 257.2895 208.9390 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 -0.02 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 -0.03 -0.03 -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 0.07 0.01 0.00 0.01 17 6 0.11 -0.11 0.13 -0.06 -0.12 -0.07 -0.00 -0.01 -0.00 18 6 -0.11 -0.11 -0.11 -0.06 0.04 -0.08 0.00 0.01 0.00 19 6 0.02 0.12 0.01 0.17 -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 0.09 0.02 0.00 -0.00 -0.00 33 1 0.01 -0.05 -0.02 0.03 -0.07 -0.09 -0.00 0.00 0.01 34 1 -0.21 0.16 -0.29 -0.45 -0.01 -0.59 -0.02 0.01 -0.02 35 1 0.18 0.70 0.22 -0.20 -0.24 -0.18 -0.00 -0.02 -0.01 36 1 0.00 0.00 -0.03 -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 0.04 0.14 0.01 -0.20 0.03 -0.01 -0.02 43 1 -0.18 0.02 0.16 -0.06 -0.07 -0.00 0.02 0.01 -0.01 100 101 102 A A A Frequencies -- 1456.8484 1470.6937 1481.9083 Red. masses -- 2.2940 4.7762 1.3874 Frc consts -- 2.8686 6.0866 1.7952 IR Inten -- 46.6706 144.3795 9.4154 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 -0.01 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 0.01 0.01 -0.11 0.29 0.43 -0.00 0.01 0.02 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 0.08 0.12 -0.00 0.00 0.00 42 1 0.50 -0.23 0.11 -0.00 0.02 -0.12 0.15 -0.15 0.72 43 1 0.04 0.54 0.42 0.01 -0.08 -0.07 0.16 0.52 0.28 103 104 105 A A A Frequencies -- 1539.6359 1541.4686 1544.5015 Red. masses -- 3.5104 2.8997 6.2751 Frc consts -- 4.9028 4.0595 8.8195 IR Inten -- 91.7114 49.5550 1345.2887 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 0.03 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 -0.10 -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 -0.07 0.01 -0.04 -0.03 12 6 -0.06 0.07 0.22 0.04 -0.04 -0.12 0.02 -0.02 -0.06 13 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 14 6 0.01 0.01 -0.00 0.01 0.00 -0.02 0.01 0.04 0.03 15 6 -0.02 -0.05 -0.02 -0.01 -0.01 -0.01 -0.14 -0.29 -0.13 16 6 0.02 0.03 0.02 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 0.03 -0.00 -0.00 0.01 -0.00 0.02 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 0.03 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 0.03 27 6 0.01 -0.06 -0.03 0.02 -0.10 -0.05 -0.00 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 -0.00 0.02 30 6 0.01 -0.07 -0.02 0.02 -0.11 -0.03 -0.00 0.02 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.07 -0.47 -0.13 -0.04 0.26 0.07 -0.02 0.11 0.03 33 1 0.10 -0.31 -0.34 -0.06 0.18 0.20 -0.03 0.08 0.09 34 1 -0.04 0.04 -0.06 -0.01 0.01 -0.01 -0.25 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 -0.05 -0.08 -0.01 0.02 0.04 38 1 -0.05 -0.02 0.27 -0.08 -0.04 0.42 0.02 0.01 -0.13 39 1 -0.05 0.16 0.17 -0.08 0.26 0.26 0.02 -0.06 -0.07 40 1 -0.05 -0.02 0.25 -0.08 -0.03 0.40 0.02 0.01 -0.08 41 1 -0.05 0.16 0.17 -0.09 0.25 0.28 0.01 -0.04 -0.05 42 1 0.00 -0.02 0.07 -0.03 0.02 -0.05 -0.07 0.03 -0.05 43 1 -0.06 0.08 0.14 0.02 -0.07 -0.08 0.03 -0.08 -0.08 106 107 108 A A A Frequencies -- 1563.6676 1593.9506 1607.8329 Red. masses -- 6.3285 6.2993 7.4253 Frc consts -- 9.1167 9.4296 11.3095 IR Inten -- 302.5302 11.2602 10.6598 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 0.11 19 6 0.02 -0.02 0.03 0.02 -0.00 0.02 -0.18 0.06 -0.21 20 6 -0.01 0.05 -0.02 -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 0.03 -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 -0.02 26 6 0.01 0.02 -0.04 -0.02 -0.18 0.16 0.00 -0.01 0.01 27 6 -0.01 -0.03 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 0.14 -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 -0.21 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 -0.01 0.10 -0.11 -0.40 0.01 -0.01 -0.02 39 1 0.01 -0.09 -0.01 0.10 -0.22 -0.36 0.01 -0.02 -0.03 40 1 0.06 -0.01 -0.26 -0.05 0.10 0.20 -0.00 0.01 0.00 41 1 0.06 -0.14 -0.20 -0.06 0.06 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 0.01 109 110 111 A A A Frequencies -- 1644.6698 2322.6804 3098.6709 Red. masses -- 5.6126 12.6817 1.0645 Frc consts -- 8.9448 40.3095 6.0219 IR Inten -- 5.2858 297.8448 11.7515 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 -- 3126.5503 3178.3639 3198.7468 Red. masses -- 1.0884 1.1026 1.0894 Frc consts -- 6.2683 6.5627 6.5672 IR Inten -- 216.1338 0.6104 4.7687 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 0.00 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 -0.03 -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 0.64 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 0.29 0.05 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.10 0.11 42 1 -0.00 -0.00 -0.00 0.23 0.87 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 -- 3200.2310 3203.7898 3205.9227 Red. masses -- 1.0900 1.0886 1.0910 Frc consts -- 6.5773 6.5836 6.6066 IR Inten -- 0.5817 28.3271 4.0713 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 0.02 -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 -0.21 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.02 0.16 -0.19 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.12 0.83 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 -- 3211.8378 3215.8336 3248.3429 Red. masses -- 1.0954 1.0948 1.0976 Frc consts -- 6.6579 6.6705 6.8237 IR Inten -- 12.4179 3.4838 3.1509 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 -0.00 -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 -- 3251.2452 3268.8997 3791.3086 Red. masses -- 1.0940 1.1006 1.0664 Frc consts -- 6.8134 6.9290 9.0313 IR Inten -- 67.7576 3.3618 73.9762 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 0.14 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 -- 5881.66206******************** X -0.20470 0.69871 0.68550 Y 0.01482 -0.69803 0.71591 Z 0.97871 0.15671 0.13253 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01473 0.00278 0.00263 Rotational constants (GHZ): 0.30684 0.05801 0.05477 Zero-point vibrational energy 791221.2 (Joules/Mol) 189.10642 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.62 30.26 40.14 40.45 59.72 (Kelvin) 62.61 82.79 88.81 120.87 148.73 179.36 199.00 214.89 236.11 247.71 268.60 316.68 338.47 389.53 406.90 415.60 443.20 492.09 514.59 544.03 556.11 571.45 583.66 635.95 643.94 660.87 669.24 697.45 770.61 778.83 799.01 806.66 828.14 835.55 846.85 873.05 907.70 931.83 945.97 951.09 965.19 990.50 1029.74 1052.97 1074.52 1078.03 1132.04 1161.58 1194.75 1213.36 1220.37 1223.26 1251.69 1256.42 1268.69 1291.82 1292.91 1309.45 1323.68 1355.83 1397.88 1419.00 1425.73 1442.59 1458.40 1464.69 1480.98 1484.43 1554.96 1625.39 1647.10 1655.53 1665.06 1693.35 1731.29 1756.74 1761.85 1770.04 1773.34 1794.38 1800.77 1852.54 1881.16 1889.34 1890.53 1909.29 1928.34 1946.22 1947.12 1982.15 2010.27 2018.89 2029.06 2074.17 2096.08 2116.00 2132.14 2215.19 2217.83 2222.19 2249.77 2293.34 2313.31 2366.31 3341.82 4458.30 4498.41 4572.96 4602.28 4604.42 4609.54 4612.61 4621.12 4626.87 4673.64 4677.82 4703.22 5454.85 Zero-point correction= 0.301360 (Hartree/Particle) Thermal correction to Energy= 0.326602 Thermal correction to Enthalpy= 0.327546 Thermal correction to Gibbs Free Energy= 0.241943 Sum of electronic and zero-point Energies= -1754.833163 Sum of electronic and thermal Energies= -1754.807921 Sum of electronic and thermal Enthalpies= -1754.806977 Sum of electronic and thermal Free Energies= -1754.892580 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.946 96.270 180.168 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.042 Vibrational 203.169 90.309 99.122 Vibration 1 0.593 1.986 7.395 Vibration 2 0.593 1.985 6.534 Vibration 3 0.593 1.984 5.973 Vibration 4 0.593 1.984 5.958 Vibration 5 0.594 1.981 5.186 Vibration 6 0.595 1.980 5.092 Vibration 7 0.596 1.974 4.540 Vibration 8 0.597 1.973 4.401 Vibration 9 0.601 1.960 3.795 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 2.680 Vibration 14 0.623 1.887 2.502 Vibration 15 0.626 1.877 2.412 Vibration 16 0.632 1.858 2.261 Vibration 17 0.647 1.810 1.958 Vibration 18 0.655 1.787 1.839 Vibration 19 0.674 1.727 1.592 Vibration 20 0.682 1.705 1.517 Vibration 21 0.685 1.694 1.481 Vibration 22 0.698 1.658 1.373 Vibration 23 0.721 1.591 1.203 Vibration 24 0.733 1.560 1.132 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 0.751 Vibration 33 0.841 1.284 0.697 Vibration 34 0.891 1.171 0.575 Vibration 35 0.896 1.159 0.562 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 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.517733-111 -111.285894 -256.245241 Total V=0 0.213835D+28 27.330078 62.929831 Vib (Bot) 0.548452-127 -127.260861 -293.028962 Vib (Bot) 1 0.151932D+02 1.181649 2.720848 Vib (Bot) 2 0.984851D+01 0.993371 2.287321 Vib (Bot) 3 0.742141D+01 0.870486 2.004369 Vib (Bot) 4 0.736587D+01 0.867224 1.996858 Vib (Bot) 5 0.498416D+01 0.697592 1.606265 Vib (Bot) 6 0.475350D+01 0.677013 1.558881 Vib (Bot) 7 0.358992D+01 0.555085 1.278129 Vib (Bot) 8 0.334490D+01 0.524384 1.207438 Vib (Bot) 9 0.244986D+01 0.389141 0.896031 Vib (Bot) 10 0.198402D+01 0.297546 0.685124 Vib (Bot) 11 0.163750D+01 0.214181 0.493170 Vib (Bot) 12 0.147078D+01 0.167549 0.385796 Vib (Bot) 13 0.135788D+01 0.132862 0.305926 Vib (Bot) 14 0.123035D+01 0.090030 0.207302 Vib (Bot) 15 0.116967D+01 0.068062 0.156719 Vib (Bot) 16 0.107337D+01 0.030749 0.070801 Vib (Bot) 17 0.898649D+00 -0.046410 -0.106863 Vib (Bot) 18 0.835296D+00 -0.078160 -0.179969 Vib (Bot) 19 0.713571D+00 -0.146563 -0.337473 Vib (Bot) 20 0.678810D+00 -0.168252 -0.387415 Vib (Bot) 21 0.662439D+00 -0.178854 -0.411827 Vib (Bot) 22 0.614549D+00 -0.211443 -0.486866 Vib (Bot) 23 0.542209D+00 -0.265833 -0.612103 Vib (Bot) 24 0.513269D+00 -0.289655 -0.666955 Vib (Bot) 25 0.478796D+00 -0.319850 -0.736481 Vib (Bot) 26 0.465637D+00 -0.331953 -0.764349 Vib (Bot) 27 0.449681D+00 -0.347095 -0.799216 Vib (Bot) 28 0.437539D+00 -0.358983 -0.826588 Vib (Bot) 29 0.390477D+00 -0.408405 -0.940387 Vib (Bot) 30 0.383919D+00 -0.415760 -0.957324 Vib (Bot) 31 0.370504D+00 -0.431207 -0.992890 Vib (Bot) 32 0.364107D+00 -0.438771 -1.010308 Vib (Bot) 33 0.343604D+00 -0.463942 -1.068266 Vib (Bot) 34 0.297035D+00 -0.527193 -1.213907 Vib (Bot) 35 0.292319D+00 -0.534142 -1.229908 Vib (Bot) 36 0.281138D+00 -0.551080 -1.268908 Vib (Bot) 37 0.277039D+00 -0.557459 -1.283598 Vib (Bot) 38 0.265911D+00 -0.575264 -1.324594 Vib (Bot) 39 0.262201D+00 -0.581366 -1.338645 Vib (Bot) 40 0.256661D+00 -0.590640 -1.360000 Vib (Bot) 41 0.244353D+00 -0.611983 -1.409143 Vib (V=0) 0.226523D+12 11.355111 26.146110 Vib (V=0) 1 0.157014D+02 1.195939 2.753751 Vib (V=0) 2 0.103612D+02 1.015410 2.338068 Vib (V=0) 3 0.793824D+01 0.899724 2.071691 Vib (V=0) 4 0.788282D+01 0.896682 2.064686 Vib (V=0) 5 0.550918D+01 0.741087 1.706416 Vib (V=0) 6 0.527972D+01 0.722611 1.663874 Vib (V=0) 7 0.412457D+01 0.615379 1.416962 Vib (V=0) 8 0.388207D+01 0.589063 1.356368 Vib (V=0) 9 0.300036D+01 0.477174 1.098733 Vib (V=0) 10 0.254605D+01 0.405867 0.934544 Vib (V=0) 11 0.221213D+01 0.344811 0.793958 Vib (V=0) 12 0.205345D+01 0.312484 0.719521 Vib (V=0) 13 0.194701D+01 0.289369 0.666296 Vib (V=0) 14 0.182807D+01 0.261993 0.603261 Vib (V=0) 15 0.177205D+01 0.248477 0.572139 Vib (V=0) 16 0.168411D+01 0.226371 0.521238 Vib (V=0) 17 0.152838D+01 0.184232 0.424210 Vib (V=0) 18 0.147351D+01 0.168353 0.387647 Vib (V=0) 19 0.137131D+01 0.137136 0.315768 Vib (V=0) 20 0.134308D+01 0.128102 0.294965 Vib (V=0) 21 0.132995D+01 0.123837 0.285145 Vib (V=0) 22 0.129226D+01 0.111349 0.256390 Vib (V=0) 23 0.123756D+01 0.092565 0.213140 Vib (V=0) 24 0.121655D+01 0.085130 0.196020 Vib (V=0) 25 0.119228D+01 0.076377 0.175864 Vib (V=0) 26 0.118324D+01 0.073073 0.168257 Vib (V=0) 27 0.117247D+01 0.069101 0.159111 Vib (V=0) 28 0.116441D+01 0.066106 0.152215 Vib (V=0) 29 0.113441D+01 0.054769 0.126110 Vib (V=0) 30 0.113039D+01 0.053229 0.122564 Vib (V=0) 31 0.112231D+01 0.050114 0.115392 Vib (V=0) 32 0.111853D+01 0.048646 0.112011 Vib (V=0) 33 0.110668D+01 0.044023 0.101367 Vib (V=0) 34 0.108158D+01 0.034057 0.078418 Vib (V=0) 35 0.107918D+01 0.033094 0.076202 Vib (V=0) 36 0.107362D+01 0.030850 0.071035 Vib (V=0) 37 0.107162D+01 0.030041 0.069172 Vib (V=0) 38 0.106631D+01 0.027884 0.064205 Vib (V=0) 39 0.106458D+01 0.027178 0.062579 Vib (V=0) 40 0.106203D+01 0.026136 0.060180 Vib (V=0) 41 0.105651D+01 0.023875 0.054975 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277949D+08 7.443965 17.140362 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005875 -0.000009896 0.000010241 2 9 -0.000000535 0.000002283 0.000002030 3 9 0.000014558 0.000011389 0.000017841 4 8 -0.000003234 -0.000017730 -0.000004278 5 1 -0.000003202 0.000001831 0.000002790 6 7 0.000006172 0.000002582 0.000005460 7 7 0.000010049 -0.000005503 -0.000001583 8 7 -0.000007968 -0.000002735 0.000010198 9 7 0.000001066 -0.000012355 -0.000011477 10 7 -0.000000297 -0.000001011 0.000009187 11 6 -0.000009676 0.000008184 -0.000014219 12 6 -0.000004541 -0.000003297 -0.000012675 13 6 -0.000012355 -0.000005065 0.000003563 14 6 0.000020589 0.000017099 -0.000012356 15 6 0.000000183 -0.000012501 0.000008411 16 6 -0.000001339 0.000015258 -0.000003090 17 6 -0.000003579 -0.000010929 -0.000007158 18 6 0.000002441 0.000026354 0.000008362 19 6 0.000012579 -0.000013569 0.000015198 20 6 -0.000027005 0.000010621 -0.000036486 21 6 -0.000007587 -0.000003510 0.000011447 22 6 0.000001509 0.000023801 -0.000000117 23 6 0.000002142 0.000004447 -0.000008517 24 6 0.000000309 -0.000006137 0.000000507 25 6 -0.000001373 -0.000005269 0.000006691 26 6 0.000001401 -0.000006212 -0.000005622 27 6 -0.000000332 -0.000004817 0.000007151 28 6 -0.000000271 -0.000002782 0.000004881 29 6 0.000001713 0.000003910 -0.000001437 30 6 0.000002594 -0.000000030 0.000002082 31 6 0.000008036 -0.000008786 -0.000011435 32 1 -0.000001255 0.000001154 0.000000203 33 1 -0.000003486 0.000004894 0.000000706 34 1 -0.000000358 0.000005144 0.000004476 35 1 0.000000642 -0.000000216 0.000002152 36 1 0.000000674 0.000000052 -0.000003672 37 1 -0.000000476 0.000000068 -0.000001873 38 1 -0.000001444 0.000001164 0.000000958 39 1 0.000000791 -0.000002103 -0.000003157 40 1 0.000003714 -0.000004539 0.000000604 41 1 0.000001674 -0.000001794 0.000002363 42 1 0.000003056 -0.000002006 -0.000000359 43 1 0.000000295 0.000002558 0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036486 RMS 0.000008569 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023440 RMS 0.000003995 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 --- 0.00145 0.00232 0.00259 0.00492 0.00569 Eigenvalues --- 0.00806 0.00890 0.01242 0.01476 0.01550 Eigenvalues --- 0.01571 0.01682 0.01720 0.01792 0.01902 Eigenvalues --- 0.02035 0.02251 0.02289 0.02294 0.02331 Eigenvalues --- 0.02424 0.02508 0.02651 0.02761 0.02767 Eigenvalues --- 0.02823 0.02887 0.03161 0.03328 0.03561 Eigenvalues --- 0.03639 0.04223 0.04291 0.04709 0.05124 Eigenvalues --- 0.05760 0.05801 0.06302 0.06427 0.06975 Eigenvalues --- 0.07239 0.08299 0.08352 0.09823 0.10829 Eigenvalues --- 0.10955 0.11058 0.11278 0.11598 0.11698 Eigenvalues --- 0.11761 0.11966 0.11982 0.12545 0.12754 Eigenvalues --- 0.13069 0.15122 0.15851 0.15907 0.16017 Eigenvalues --- 0.17249 0.17485 0.17589 0.17759 0.19083 Eigenvalues --- 0.19225 0.19403 0.19541 0.20262 0.20785 Eigenvalues --- 0.21507 0.22397 0.23302 0.23365 0.23896 Eigenvalues --- 0.25331 0.26150 0.26573 0.26639 0.27537 Eigenvalues --- 0.29033 0.29159 0.30716 0.32973 0.33116 Eigenvalues --- 0.33739 0.34284 0.34853 0.35201 0.35367 Eigenvalues --- 0.35725 0.35825 0.36092 0.36324 0.36390 Eigenvalues --- 0.36490 0.36599 0.36797 0.36889 0.37309 Eigenvalues --- 0.37372 0.37607 0.37797 0.38415 0.41238 Eigenvalues --- 0.41539 0.41582 0.42051 0.42952 0.44038 Eigenvalues --- 0.45223 0.45326 0.46075 0.46306 0.48136 Eigenvalues --- 0.50636 0.50729 0.51401 0.51778 0.52265 Eigenvalues --- 0.54719 0.59537 1.21711 Angle between quadratic step and forces= 77.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047426 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37612 0.00001 0.00000 0.00009 0.00009 3.37622 R2 3.17102 -0.00001 0.00000 -0.00004 -0.00004 3.17098 R3 2.58981 -0.00000 0.00000 -0.00001 -0.00001 2.58980 R4 2.64665 0.00002 0.00000 0.00011 0.00011 2.64676 R5 1.82473 0.00000 0.00000 0.00001 0.00001 1.82473 R6 2.68065 0.00002 0.00000 0.00007 0.00007 2.68073 R7 2.57678 0.00000 0.00000 0.00001 0.00001 2.57679 R8 2.49971 0.00000 0.00000 -0.00001 -0.00001 2.49970 R9 2.57472 0.00001 0.00000 0.00001 0.00001 2.57474 R10 2.49545 -0.00000 0.00000 -0.00001 -0.00001 2.49545 R11 2.55086 0.00000 0.00000 0.00001 0.00001 2.55086 R12 2.74054 0.00000 0.00000 0.00002 0.00002 2.74056 R13 2.54921 -0.00001 0.00000 -0.00004 -0.00004 2.54917 R14 2.51483 0.00000 0.00000 0.00001 0.00001 2.51484 R15 2.18471 0.00001 0.00000 0.00001 0.00001 2.18471 R16 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R17 2.03722 -0.00000 0.00000 -0.00001 -0.00001 2.03722 R18 2.95385 -0.00001 0.00000 -0.00009 -0.00009 2.95376 R19 2.05158 -0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.95531 0.00000 0.00000 -0.00002 -0.00002 2.95530 R22 2.81360 0.00001 0.00000 0.00004 0.00004 2.81364 R23 2.64697 -0.00001 0.00000 -0.00002 -0.00002 2.64696 R24 2.64089 0.00001 0.00000 0.00002 0.00002 2.64091 R25 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R26 2.04353 -0.00000 0.00000 -0.00001 -0.00001 2.04352 R27 2.62844 0.00001 0.00000 0.00003 0.00003 2.62848 R28 2.63775 -0.00000 0.00000 -0.00001 -0.00001 2.63774 R29 2.05556 -0.00000 0.00000 -0.00001 -0.00001 2.05555 R30 2.58651 -0.00002 0.00000 -0.00008 -0.00008 2.58643 R31 2.59692 -0.00000 0.00000 -0.00001 -0.00001 2.59691 R32 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R33 2.68029 -0.00001 0.00000 -0.00001 -0.00001 2.68028 R34 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R35 2.78504 0.00001 0.00000 0.00001 0.00001 2.78506 R36 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R37 2.65325 0.00000 0.00000 0.00001 0.00001 2.65326 R38 2.62163 0.00000 0.00000 0.00001 0.00001 2.62164 R39 2.04482 -0.00000 0.00000 -0.00001 -0.00001 2.04480 R40 2.64930 0.00000 0.00000 -0.00000 -0.00000 2.64930 R41 2.04506 -0.00000 0.00000 -0.00001 -0.00001 2.04505 R42 2.65264 0.00000 0.00000 0.00001 0.00001 2.65265 R43 2.70201 -0.00001 0.00000 -0.00002 -0.00002 2.70199 R44 2.61836 -0.00000 0.00000 -0.00001 -0.00001 2.61836 R45 2.04549 -0.00000 0.00000 -0.00001 -0.00001 2.04548 R46 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 A1 1.55097 0.00000 0.00000 -0.00000 -0.00000 1.55097 A2 1.92540 -0.00000 0.00000 -0.00004 -0.00004 1.92536 A3 1.79589 0.00000 0.00000 0.00001 0.00001 1.79590 A4 1.79286 0.00001 0.00000 0.00002 0.00002 1.79288 A5 1.90882 -0.00001 0.00000 -0.00002 -0.00002 1.90880 A6 2.11799 -0.00000 0.00000 -0.00003 -0.00003 2.11796 A7 2.25634 0.00001 0.00000 0.00006 0.00006 2.25639 A8 1.96706 0.00001 0.00000 0.00004 0.00004 1.96710 A9 2.00252 -0.00001 0.00000 -0.00002 -0.00002 2.00250 A10 2.15457 0.00000 0.00000 0.00001 0.00001 2.15458 A11 2.12606 0.00000 0.00000 0.00001 0.00001 2.12607 A12 1.92469 0.00000 0.00000 0.00001 0.00001 1.92470 A13 2.21316 0.00000 0.00000 0.00005 0.00005 2.21320 A14 2.14533 -0.00001 0.00000 -0.00006 -0.00006 2.14528 A15 1.96503 -0.00000 0.00000 0.00000 0.00000 1.96503 A16 1.87979 -0.00000 0.00000 -0.00007 -0.00007 1.87972 A17 1.89908 0.00000 0.00000 0.00006 0.00006 1.89914 A18 1.92860 0.00000 0.00000 0.00002 0.00002 1.92862 A19 1.88114 -0.00000 0.00000 0.00003 0.00003 1.88117 A20 1.90970 -0.00000 0.00000 -0.00004 -0.00004 1.90966 A21 1.82728 -0.00000 0.00000 -0.00001 -0.00001 1.82726 A22 1.96190 0.00000 0.00000 -0.00002 -0.00002 1.96187 A23 1.94564 -0.00000 0.00000 0.00001 0.00001 1.94564 A24 1.95289 0.00000 0.00000 0.00003 0.00003 1.95291 A25 1.91025 0.00000 0.00000 0.00005 0.00005 1.91030 A26 1.86685 -0.00000 0.00000 -0.00004 -0.00004 1.86681 A27 2.09670 0.00000 0.00000 0.00001 0.00001 2.09670 A28 2.14527 0.00001 0.00000 0.00003 0.00003 2.14530 A29 2.04079 -0.00001 0.00000 -0.00004 -0.00004 2.04075 A30 2.06720 0.00001 0.00000 0.00004 0.00004 2.06724 A31 2.14628 -0.00001 0.00000 -0.00009 -0.00009 2.14619 A32 2.06882 0.00000 0.00000 0.00005 0.00005 2.06887 A33 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A34 2.08396 0.00001 0.00000 0.00003 0.00003 2.08399 A35 2.14488 -0.00001 0.00000 -0.00003 -0.00003 2.14485 A36 2.08559 -0.00000 0.00000 -0.00002 -0.00002 2.08558 A37 2.06281 -0.00000 0.00000 -0.00003 -0.00003 2.06278 A38 2.13432 0.00001 0.00000 0.00005 0.00005 2.13437 A39 2.03479 0.00000 0.00000 0.00003 0.00003 2.03482 A40 2.02772 -0.00000 0.00000 -0.00003 -0.00003 2.02769 A41 2.06348 -0.00000 0.00000 0.00001 0.00001 2.06349 A42 2.19144 0.00000 0.00000 0.00002 0.00002 2.19146 A43 2.23783 0.00000 0.00000 0.00003 0.00003 2.23786 A44 2.03730 -0.00001 0.00000 -0.00006 -0.00006 2.03724 A45 2.00803 0.00000 0.00000 0.00003 0.00003 2.00807 A46 1.95940 -0.00001 0.00000 -0.00004 -0.00004 1.95937 A47 2.19526 0.00000 0.00000 -0.00002 -0.00002 2.19524 A48 2.12742 0.00001 0.00000 0.00006 0.00006 2.12748 A49 1.95935 0.00000 0.00000 0.00002 0.00002 1.95938 A50 2.09655 -0.00000 0.00000 -0.00001 -0.00001 2.09654 A51 2.22727 -0.00000 0.00000 -0.00002 -0.00002 2.22725 A52 1.98792 -0.00000 0.00000 -0.00002 -0.00002 1.98791 A53 2.11357 0.00000 0.00000 0.00002 0.00002 2.11359 A54 2.18165 -0.00000 0.00000 -0.00000 -0.00000 2.18165 A55 2.11832 0.00000 0.00000 0.00002 0.00002 2.11833 A56 2.08520 -0.00000 0.00000 -0.00001 -0.00001 2.08519 A57 2.07966 0.00000 0.00000 -0.00000 -0.00000 2.07966 A58 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A59 2.11117 0.00000 0.00000 0.00002 0.00002 2.11119 A60 2.06660 -0.00000 0.00000 -0.00002 -0.00002 2.06658 A61 2.08982 -0.00000 0.00000 -0.00000 -0.00000 2.08982 A62 2.09719 -0.00000 0.00000 -0.00001 -0.00001 2.09718 A63 2.09618 0.00000 0.00000 0.00001 0.00001 2.09618 A64 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A65 2.09336 -0.00000 0.00000 -0.00001 -0.00001 2.09335 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.08988 -0.00000 0.00000 -0.00001 -0.00001 2.08987 A68 2.09486 0.00000 0.00000 0.00001 0.00001 2.09486 A69 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A70 2.10559 0.00000 0.00000 0.00001 0.00001 2.10560 A71 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08506 A72 2.09252 -0.00000 0.00000 -0.00001 -0.00001 2.09252 A73 3.14236 0.00000 0.00000 -0.00000 -0.00000 3.14236 A74 3.14155 -0.00000 0.00000 -0.00003 -0.00003 3.14152 D1 -0.00809 -0.00000 0.00000 -0.00003 -0.00003 -0.00813 D2 3.08352 -0.00000 0.00000 -0.00006 -0.00006 3.08346 D3 0.00290 0.00000 0.00000 0.00003 0.00003 0.00293 D4 3.13879 0.00000 0.00000 0.00007 0.00007 3.13886 D5 -2.81250 -0.00000 0.00000 -0.00067 -0.00067 -2.81317 D6 -0.68888 0.00000 0.00000 -0.00066 -0.00066 -0.68954 D7 1.40709 -0.00000 0.00000 -0.00073 -0.00073 1.40636 D8 0.00195 0.00001 0.00000 0.00008 0.00008 0.00203 D9 3.13596 0.00000 0.00000 0.00001 0.00001 3.13597 D10 -0.00219 -0.00000 0.00000 -0.00004 -0.00004 -0.00224 D11 -3.14058 -0.00000 0.00000 -0.00002 -0.00002 -3.14060 D12 -0.00054 0.00000 0.00000 0.00004 0.00004 -0.00050 D13 -3.13433 0.00000 0.00000 -0.00004 -0.00004 -3.13437 D14 -0.00089 -0.00000 0.00000 -0.00007 -0.00007 -0.00097 D15 -3.13504 0.00000 0.00000 -0.00001 -0.00001 -3.13504 D16 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D17 3.14035 -0.00000 0.00000 -0.00002 -0.00002 3.14034 D18 3.13480 0.00000 0.00000 0.00009 0.00009 3.13489 D19 -0.00985 -0.00000 0.00000 0.00007 0.00007 -0.00978 D20 1.75657 0.00000 0.00000 0.00050 0.00050 1.75707 D21 -0.37397 0.00000 0.00000 0.00052 0.00052 -0.37345 D22 -2.44245 0.00000 0.00000 0.00057 0.00057 -2.44187 D23 -1.37551 0.00000 0.00000 0.00040 0.00040 -1.37511 D24 2.77713 -0.00000 0.00000 0.00042 0.00042 2.77756 D25 0.70866 0.00000 0.00000 0.00048 0.00048 0.70913 D26 0.01133 0.00000 0.00000 0.00002 0.00002 0.01136 D27 -3.08251 0.00000 0.00000 0.00005 0.00005 -3.08245 D28 -0.00926 -0.00000 0.00000 -0.00000 -0.00000 -0.00926 D29 3.14154 -0.00000 0.00000 -0.00002 -0.00002 3.14152 D30 1.14370 0.00000 0.00000 0.00020 0.00020 1.14389 D31 -0.98583 0.00000 0.00000 0.00022 0.00022 -0.98561 D32 -3.05198 0.00000 0.00000 0.00022 0.00022 -3.05176 D33 -3.03679 0.00000 0.00000 0.00012 0.00012 -3.03666 D34 1.11687 -0.00000 0.00000 0.00015 0.00015 1.11702 D35 -0.94928 0.00000 0.00000 0.00015 0.00015 -0.94913 D36 -0.95086 -0.00000 0.00000 0.00010 0.00010 -0.95076 D37 -3.08039 -0.00000 0.00000 0.00012 0.00012 -3.08026 D38 1.13665 -0.00000 0.00000 0.00012 0.00012 1.13677 D39 -0.02440 -0.00000 0.00000 0.00001 0.00001 -0.02439 D40 -3.13340 -0.00000 0.00000 0.00004 0.00004 -3.13336 D41 2.02598 -0.00000 0.00000 -0.00000 -0.00000 2.02598 D42 -1.08301 -0.00000 0.00000 0.00002 0.00002 -1.08298 D43 -2.16542 0.00000 0.00000 0.00005 0.00005 -2.16537 D44 1.00878 0.00000 0.00000 0.00007 0.00007 1.00885 D45 0.11062 0.00000 0.00000 0.00031 0.00031 0.11094 D46 -3.03789 0.00000 0.00000 0.00032 0.00032 -3.03757 D47 -1.90249 0.00000 0.00000 0.00029 0.00029 -1.90219 D48 1.23218 0.00000 0.00000 0.00030 0.00030 1.23248 D49 2.26174 -0.00000 0.00000 0.00026 0.00026 2.26200 D50 -0.88678 -0.00000 0.00000 0.00027 0.00027 -0.88651 D51 -3.12528 -0.00000 0.00000 0.00002 0.00002 -3.12526 D52 -0.02968 0.00000 0.00000 0.00011 0.00011 -0.02957 D53 -0.01439 -0.00000 0.00000 -0.00000 -0.00000 -0.01439 D54 3.08122 0.00000 0.00000 0.00008 0.00008 3.08130 D55 0.05018 -0.00000 0.00000 -0.00008 -0.00008 0.05009 D56 -3.12788 0.00000 0.00000 -0.00001 -0.00001 -3.12789 D57 -3.05979 -0.00000 0.00000 -0.00006 -0.00006 -3.05985 D58 0.04534 0.00000 0.00000 0.00001 0.00001 0.04535 D59 3.13665 0.00000 0.00000 0.00003 0.00003 3.13667 D60 -0.03523 -0.00000 0.00000 -0.00002 -0.00002 -0.03525 D61 0.03896 -0.00000 0.00000 -0.00005 -0.00005 0.03891 D62 -3.13291 -0.00000 0.00000 -0.00010 -0.00010 -3.13301 D63 -3.11504 -0.00000 0.00000 -0.00001 -0.00001 -3.11505 D64 0.05838 -0.00000 0.00000 -0.00001 -0.00001 0.05837 D65 0.05733 0.00000 0.00000 0.00004 0.00004 0.05738 D66 -3.05243 0.00000 0.00000 0.00004 0.00004 -3.05240 D67 -0.02693 -0.00000 0.00000 -0.00003 -0.00003 -0.02696 D68 3.08148 -0.00000 0.00000 -0.00003 -0.00003 3.08145 D69 3.08024 0.00000 0.00000 0.00008 0.00008 3.08032 D70 -0.02422 -0.00000 0.00000 0.00000 0.00000 -0.02421 D71 0.05614 0.00000 0.00000 0.00006 0.00006 0.05620 D72 -3.13993 0.00000 0.00000 0.00002 0.00002 -3.13991 D73 -3.07863 -0.00000 0.00000 0.00005 0.00005 -3.07858 D74 0.00848 -0.00000 0.00000 0.00002 0.00002 0.00850 D75 0.00289 -0.00000 0.00000 -0.00003 -0.00003 0.00286 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13485 D77 -3.13247 -0.00000 0.00000 -0.00007 -0.00007 -3.13255 D78 -0.00051 -0.00000 0.00000 -0.00005 -0.00005 -0.00056 D79 -3.03886 -0.00000 0.00000 -0.00082 -0.00082 -3.03967 D80 0.10112 -0.00000 0.00000 -0.00080 -0.00080 0.10032 D81 0.11301 -0.00000 0.00000 -0.00084 -0.00084 0.11217 D82 -3.03020 -0.00000 0.00000 -0.00083 -0.00083 -3.03102 D83 3.14122 -0.00000 0.00000 0.00003 0.00003 3.14125 D84 0.00683 -0.00000 0.00000 -0.00002 -0.00002 0.00682 D85 0.00124 0.00000 0.00000 0.00002 0.00002 0.00125 D86 -3.13315 -0.00000 0.00000 -0.00003 -0.00003 -3.13318 D87 3.14067 0.00000 0.00000 -0.00002 -0.00002 3.14065 D88 0.00180 0.00000 0.00000 -0.00003 -0.00003 0.00178 D89 -0.00250 -0.00000 0.00000 -0.00001 -0.00001 -0.00251 D90 -3.14137 -0.00000 0.00000 -0.00001 -0.00001 -3.14138 D91 0.00054 -0.00000 0.00000 -0.00001 -0.00001 0.00053 D92 -3.13933 -0.00000 0.00000 -0.00002 -0.00002 -3.13935 D93 3.13511 0.00000 0.00000 0.00004 0.00004 3.13514 D94 -0.00476 0.00000 0.00000 0.00002 0.00002 -0.00474 D95 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D96 3.14060 0.00000 0.00000 -0.00001 -0.00001 3.14060 D97 3.13877 0.00000 0.00000 0.00001 0.00001 3.13878 D98 -0.00271 0.00000 0.00000 0.00001 0.00001 -0.00270 D99 -0.00015 -0.00000 0.00000 0.00001 0.00001 -0.00014 D100 3.14120 0.00000 0.00000 0.00002 0.00002 3.14122 D101 3.14133 -0.00000 0.00000 0.00001 0.00001 3.14135 D102 -0.00051 0.00000 0.00000 0.00002 0.00002 -0.00048 D103 0.00196 0.00000 0.00000 -0.00001 -0.00001 0.00196 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13938 -0.00000 0.00000 -0.00002 -0.00002 -3.13940 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 0.002112 0.001800 NO RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-1.656787D-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) 1.678 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3705 -DE/DX = 0.0 ! ! R4 R(3,20) 1.4006 -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) 1.349 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3308 -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) 1.5631 -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) 1.5639 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4889 -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) 1.3909 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3958 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0878 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3687 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3742 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4183 -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) 1.4019 -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) 88.864 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.3149 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8972 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7243 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3663 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.3501 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2819 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7063 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7348 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4486 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8151 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2772 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8072 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9154 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5881 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6999 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8125 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5016 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7831 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4153 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.6944 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.4071 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.4772 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.8937 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.4519 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9604 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1322 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.9168 -DE/DX = 0.0 ! ! A29 A(16,15,20) 116.9262 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4441 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9677 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5376 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.6828 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.404 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.8907 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.4947 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1887 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.2902 -DE/DX = 0.0 ! ! A39 A(18,19,20) 116.5865 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.178 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.2292 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.5614 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2199 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7254 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0537 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2635 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7778 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8954 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.2641 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.123 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.612 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.8986 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.0996 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9995 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.3716 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4726 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1558 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6304 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.9623 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4061 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7376 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1598 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.1025 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0931 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9403 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9665 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7408 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0269 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2322 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6421 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4654 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8923 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.044 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9956 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4656 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6691 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.168 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8435 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.1829 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.5078 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.5785 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1162 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6777 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1281 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9433 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0287 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.5862 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0554 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6247 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1043 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9281 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.616 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.5602 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6726 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.397 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.9091 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.788 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.1424 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.6303 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6506 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6115 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5307 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9956 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5403 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4714 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.8532 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.9879 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0004 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.3814 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.4744 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4861 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.1321 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.3975 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5282 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0802 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0504 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.0666 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8028 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.3561 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.0401 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.9877 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.6161 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.603 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.7933 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.0644 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.6942 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8244 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.5457 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.8701 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.2147 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.3166 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.5986 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.718 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0197 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.2295 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5083 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.479 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.3443 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.2874 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.8894 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.5446 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.5543 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.4892 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3873 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.2197 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.9037 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.3896 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.487 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.164 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6139 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4816 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0318 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.1605 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.7476 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.4269 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.6649 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9802 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3906 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0717 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5179 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9461 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.1019 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1437 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9879 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0305 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8716 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6304 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2717 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0631 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.943 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.839 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1549 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) -0.008 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9786 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9859 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0275 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1121 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9556 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8744 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0309 -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 0.784435D+01 0.199383D+02 0.665071D+02 x 0.388364D+00 0.987123D+00 0.329269D+01 y -0.579184D+01 -0.147214D+02 -0.491053D+02 z 0.527613D+01 0.134106D+02 0.447329D+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 0.791942D+03 0.117354D+03 0.130574D+03 aniso 0.119037D+04 0.176395D+03 0.196266D+03 xx 0.306856D+03 0.454714D+02 0.505937D+02 yx -0.755357D+02 -0.111932D+02 -0.124542D+02 yy 0.694576D+03 0.102926D+03 0.114520D+03 zx 0.240814D+02 0.356850D+01 0.397049D+01 zy -0.417164D+03 -0.618173D+02 -0.687811D+02 zz 0.137439D+04 0.203664D+03 0.226607D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.47976313 17.66159641 2.52847534 9 -0.58313279 11.43995441 -8.66889094 9 5.45746378 19.76743677 -7.84276871 8 4.77500042 14.66349088 -1.64258803 1 3.02097717 14.16048046 -1.63980749 7 10.14397455 10.28939245 -5.73114194 7 9.46246543 14.06372497 -7.61219630 7 8.96586887 14.21062459 -5.09009315 7 2.98843403 22.13540367 0.48829654 7 -1.11557423 33.93806840 7.63150687 6 10.15735600 11.68405522 -7.89783299 6 9.38366104 11.93693958 -4.01182207 6 8.10851315 16.54537655 -3.93925430 6 5.19176914 16.57652586 -3.47357412 6 3.67312904 16.10230248 -5.96409953 6 2.16347281 13.94186841 -6.20892406 6 0.87631395 13.56885600 -8.45702101 6 0.95660946 15.28182621 -10.44900210 6 2.48867584 17.42083724 -10.26151319 6 3.79224115 17.72053981 -8.04770919 6 4.42342440 19.10693365 -2.51283072 6 3.63568976 19.74654547 -0.12235316 6 2.57741265 20.11427202 4.32444634 6 2.41015088 22.39236837 2.92220670 6 1.65256012 24.85991372 3.96802021 6 1.26397812 25.19598891 6.56903236 6 0.55190867 27.53203892 7.52233708 6 0.21563856 29.57754784 5.87261358 6 0.60075010 29.26212771 3.26709964 6 1.31445628 26.92232108 2.33342059 6 -0.52039837 31.98826859 6.84602365 1 10.70139173 10.93329551 -9.71492473 1 9.11892240 11.58990384 -2.02190903 1 2.01963665 12.51479104 -4.75332716 1 -0.23458424 14.92444412 -12.08566395 1 4.49672745 20.65932275 -3.84592750 1 2.18981557 19.84229754 6.30905460 1 1.52327245 23.64830956 7.88003576 1 0.25988303 27.77613659 9.53166374 1 0.33987071 30.84264957 1.99513201 1 1.61112203 26.67375275 0.32647618 1 8.65514145 18.08813528 -5.17621776 1 9.03934282 16.76757405 -2.11480459 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.784435D+01 0.199383D+02 0.665071D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.784435D+01 0.199383D+02 0.665071D+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 0.791942D+03 0.117354D+03 0.130574D+03 aniso 0.119037D+04 0.176395D+03 0.196266D+03 xx 0.304883D+03 0.451790D+02 0.502684D+02 yx -0.592709D+02 -0.878304D+01 -0.977245D+01 yy 0.648307D+03 0.960691D+02 0.106891D+03 zx 0.853583D+01 0.126488D+01 0.140737D+01 zy 0.375404D+03 0.556291D+02 0.618957D+02 zz 0.142264D+04 0.210813D+03 0.234561D+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,2.1092147416,5.3 522498023,7.7094460828\F,-0.4029395304,7.4609777994,1.3995611548\F,2.9 06874011,10.1784859518,4.7890199568\O,2.6496695121,5.9274997798,5.0195 149706\H,1.7170960631,5.7267032318,4.8699241378\N,5.3289419915,6.02680 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LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 15 hours 56 minutes 35.0 seconds. Elapsed time: 0 days 3 hours 59 minutes 22.0 seconds. File lengths (MBytes): RWF= 2382 Int= 0 D2E= 0 Chk= 60 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 16:28:47 2023.