Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_tetrahydrofuran.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-44074.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= 44076. 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=tetrahydrofur an) ---------------------------------------------------------------------- 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=20,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.02172 SCF Done: E(RB3LYP) = -1755.12608666 A.U. after 23 cycles NFock= 23 Conv=0.86D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93229 -24.69934 -24.69428 -19.17041 -14.41672 Alpha occ. eigenvalues -- -14.35983 -14.35317 -14.33415 -14.32137 -10.29850 Alpha occ. eigenvalues -- -10.28368 -10.27046 -10.26384 -10.26280 -10.25945 Alpha occ. eigenvalues -- -10.25168 -10.24935 -10.24685 -10.23991 -10.23384 Alpha occ. eigenvalues -- -10.23082 -10.22815 -10.22362 -10.21570 -10.21473 Alpha occ. eigenvalues -- -10.21203 -10.20714 -10.19852 -10.19074 -10.16849 Alpha occ. eigenvalues -- -8.01716 -5.97957 -5.97587 -5.97404 -1.23798 Alpha occ. eigenvalues -- -1.22975 -1.09805 -1.08062 -1.01300 -0.93623 Alpha occ. eigenvalues -- -0.92606 -0.90154 -0.88523 -0.86457 -0.85003 Alpha occ. eigenvalues -- -0.84786 -0.82102 -0.78859 -0.78638 -0.76291 Alpha occ. eigenvalues -- -0.75598 -0.73459 -0.68669 -0.67568 -0.64820 Alpha occ. eigenvalues -- -0.64715 -0.63330 -0.62642 -0.61774 -0.60872 Alpha occ. eigenvalues -- -0.59302 -0.58223 -0.56610 -0.56008 -0.55100 Alpha occ. eigenvalues -- -0.54272 -0.53128 -0.51886 -0.51476 -0.50722 Alpha occ. eigenvalues -- -0.49455 -0.48577 -0.48217 -0.47576 -0.47315 Alpha occ. eigenvalues -- -0.46505 -0.46096 -0.45700 -0.45092 -0.44863 Alpha occ. eigenvalues -- -0.44252 -0.44177 -0.43325 -0.43015 -0.42474 Alpha occ. eigenvalues -- -0.42317 -0.40405 -0.40092 -0.39564 -0.38896 Alpha occ. eigenvalues -- -0.38646 -0.38092 -0.37783 -0.36603 -0.35832 Alpha occ. eigenvalues -- -0.34970 -0.33824 -0.33503 -0.32886 -0.32243 Alpha occ. eigenvalues -- -0.30971 -0.30108 -0.29234 -0.28571 -0.27431 Alpha occ. eigenvalues -- -0.27075 -0.25261 -0.20280 Alpha virt. eigenvalues -- -0.17134 -0.09196 -0.04762 -0.03697 -0.02347 Alpha virt. eigenvalues -- -0.02158 -0.01839 -0.01593 -0.00751 -0.00547 Alpha virt. eigenvalues -- 0.00365 0.00436 0.00781 0.00870 0.01159 Alpha virt. eigenvalues -- 0.01324 0.02013 0.02147 0.02560 0.02854 Alpha virt. eigenvalues -- 0.03033 0.03367 0.03722 0.04041 0.04428 Alpha virt. eigenvalues -- 0.04616 0.04963 0.05229 0.05732 0.05896 Alpha virt. eigenvalues -- 0.06214 0.06566 0.06688 0.06956 0.07234 Alpha virt. eigenvalues -- 0.07583 0.07693 0.08091 0.08347 0.08574 Alpha virt. eigenvalues -- 0.08791 0.09239 0.09699 0.09809 0.10089 Alpha virt. eigenvalues -- 0.10336 0.10412 0.10675 0.10769 0.11210 Alpha virt. eigenvalues -- 0.11375 0.11763 0.12109 0.12226 0.12346 Alpha virt. eigenvalues -- 0.12584 0.12633 0.12765 0.12861 0.13002 Alpha virt. eigenvalues -- 0.13113 0.13344 0.13574 0.13833 0.13957 Alpha virt. eigenvalues -- 0.14194 0.14289 0.14617 0.14793 0.15021 Alpha virt. eigenvalues -- 0.15294 0.15530 0.15644 0.15891 0.16093 Alpha virt. eigenvalues -- 0.16483 0.16584 0.16859 0.17320 0.17494 Alpha virt. eigenvalues -- 0.17829 0.18132 0.18329 0.18620 0.18683 Alpha virt. eigenvalues -- 0.18805 0.19028 0.19189 0.19622 0.19740 Alpha virt. eigenvalues -- 0.20187 0.20351 0.20568 0.20630 0.21025 Alpha virt. eigenvalues -- 0.21065 0.21637 0.21842 0.22132 0.22467 Alpha virt. eigenvalues -- 0.22593 0.22842 0.22942 0.23307 0.23403 Alpha virt. eigenvalues -- 0.23675 0.23967 0.24150 0.24261 0.24557 Alpha virt. eigenvalues -- 0.24964 0.25021 0.25276 0.25698 0.25736 Alpha virt. eigenvalues -- 0.25863 0.26043 0.26438 0.26654 0.26813 Alpha virt. eigenvalues -- 0.27127 0.27352 0.27487 0.27816 0.28164 Alpha virt. eigenvalues -- 0.28382 0.28535 0.28887 0.28971 0.29225 Alpha virt. eigenvalues -- 0.29722 0.29803 0.30249 0.30320 0.30495 Alpha virt. eigenvalues -- 0.30777 0.30902 0.31202 0.31469 0.31988 Alpha virt. eigenvalues -- 0.32320 0.32583 0.32880 0.33234 0.33696 Alpha virt. eigenvalues -- 0.33991 0.34580 0.34803 0.35000 0.35258 Alpha virt. eigenvalues -- 0.35558 0.35751 0.36102 0.36599 0.36760 Alpha 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2.36764 2.38793 2.38959 Alpha virt. eigenvalues -- 2.41848 2.41981 2.42721 2.43370 2.44536 Alpha virt. eigenvalues -- 2.45401 2.46112 2.47967 2.50465 2.52057 Alpha virt. eigenvalues -- 2.55921 2.57981 2.58960 2.59267 2.59630 Alpha virt. eigenvalues -- 2.60826 2.60946 2.61750 2.62654 2.63094 Alpha virt. eigenvalues -- 2.64816 2.66205 2.66430 2.66858 2.67371 Alpha virt. eigenvalues -- 2.68262 2.69078 2.69489 2.70880 2.71385 Alpha virt. eigenvalues -- 2.71650 2.72652 2.73360 2.73596 2.76061 Alpha virt. eigenvalues -- 2.76462 2.76750 2.78009 2.78460 2.78834 Alpha virt. eigenvalues -- 2.79308 2.79945 2.80856 2.82082 2.82761 Alpha virt. eigenvalues -- 2.83719 2.84800 2.85454 2.86817 2.87292 Alpha virt. eigenvalues -- 2.88373 2.88770 2.89873 2.90896 2.92076 Alpha virt. eigenvalues -- 2.92291 2.93175 2.95221 2.96528 2.96781 Alpha virt. eigenvalues -- 2.97201 2.98980 2.99816 3.01604 3.02574 Alpha virt. eigenvalues -- 3.04500 3.05916 3.06401 3.07068 3.08010 Alpha virt. eigenvalues -- 3.09518 3.10328 3.11116 3.11650 3.12529 Alpha virt. eigenvalues -- 3.13485 3.14700 3.18330 3.19093 3.19250 Alpha virt. eigenvalues -- 3.19621 3.20804 3.23760 3.25727 3.26486 Alpha virt. eigenvalues -- 3.30555 3.33319 3.35251 3.37880 3.41846 Alpha virt. eigenvalues -- 3.43510 3.45340 3.46611 3.50421 3.51628 Alpha virt. eigenvalues -- 3.54410 3.56564 3.57273 3.60216 3.63026 Alpha virt. eigenvalues -- 3.66261 3.66819 3.66866 3.71721 3.74622 Alpha virt. eigenvalues -- 3.78079 3.80403 3.81092 3.82329 3.84219 Alpha virt. eigenvalues -- 3.85386 3.86661 3.89107 3.89426 3.91953 Alpha virt. eigenvalues -- 3.93579 3.95653 3.96096 3.96807 3.97644 Alpha virt. eigenvalues -- 3.98684 3.99948 4.00715 4.04105 4.05271 Alpha virt. eigenvalues -- 4.07890 4.10644 4.12442 4.13311 4.14098 Alpha virt. eigenvalues -- 4.17001 4.19118 4.24422 4.27364 4.42663 Alpha virt. eigenvalues -- 4.46789 4.55147 4.60352 4.64314 4.80399 Alpha virt. eigenvalues -- 4.81523 4.83967 4.86070 4.88043 5.07453 Alpha virt. eigenvalues -- 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0.130561 0.021130 23 C -5.294777 0.000029 0.001205 0.007727 0.023498 -0.000268 24 C 4.034273 -0.000037 -0.007977 -0.083720 0.056825 0.000733 25 C 0.428871 0.000001 -0.000394 -0.000161 0.007626 0.000010 26 C -0.480145 0.000000 -0.000002 -0.002851 0.007100 0.000004 27 C -0.260379 0.000000 0.000006 -0.000099 0.000997 -0.000000 28 C -0.026773 -0.000000 -0.000006 0.000036 0.000034 0.000000 29 C 0.095566 -0.000000 -0.000063 0.000530 -0.001722 -0.000001 30 C 0.715189 -0.000002 0.000019 0.004608 -0.006162 -0.000008 31 C -0.020245 -0.000000 -0.000000 0.000002 0.000008 0.000000 32 H 0.000172 -0.000105 -0.000049 -0.000180 0.000201 -0.071874 33 H 0.002422 -0.000088 -0.000067 -0.003178 -0.000266 -0.054760 34 H 0.013453 -0.022210 0.001147 0.010740 -0.035225 0.002955 35 H -0.000016 -0.004866 0.004315 -0.000327 -0.000587 -0.000206 36 H 0.022021 -0.000286 0.013313 0.023415 0.009543 -0.000849 37 H -0.235461 0.000000 -0.000009 -0.000462 -0.001603 0.000001 38 H 0.046266 0.000000 0.000004 0.000051 0.000283 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0.001944 -0.004662 0.024992 0.021130 -0.000268 0.000733 7 N -0.007552 0.193505 -0.081818 -0.075986 -0.000556 -0.003324 8 N 0.189093 -0.040297 -0.341592 -0.564227 -0.004895 -0.030221 9 N -0.009556 -0.032112 -0.057807 -1.081640 -0.373789 0.592992 10 N 0.000000 -0.000000 0.000018 -0.000048 0.000004 -0.005889 11 C 0.026043 -0.010818 0.027507 0.036124 0.001053 0.001754 12 C -0.045582 0.074791 -0.305283 -0.236172 -0.003095 -0.009797 13 C -0.943981 -0.115501 1.331256 1.628835 0.175537 -0.044555 14 C -0.626465 -5.125281 -3.113438 -4.971216 -0.003608 -2.645006 15 C 0.573132 -4.989671 -4.151982 -4.161263 -0.294616 0.350838 16 C 0.871077 -2.170217 -1.590569 -1.188926 0.119023 -0.206531 17 C 2.062576 -4.582885 -0.525351 -0.236858 0.032067 -0.056675 18 C -1.046967 2.295988 -0.010297 0.011385 -0.002924 0.001170 19 C 15.821139 -9.908422 -0.514423 -0.008110 -0.033048 -0.034335 20 C -9.908422 26.330751 2.127823 1.555093 -0.107279 0.092949 21 C -0.514423 2.127823 11.575878 1.124148 0.493496 0.761996 22 C -0.008110 1.555093 1.124148 23.192076 1.373367 -6.857719 23 C -0.033048 -0.107279 0.493496 1.373367 18.918132 -7.501857 24 C -0.034335 0.092949 0.761996 -6.857719 -7.501857 18.145834 25 C -0.011397 0.027538 -0.046003 -0.246664 -1.248533 1.096674 26 C -0.003101 -0.000396 0.172132 -1.642290 1.187637 -0.440879 27 C 0.000000 -0.001581 0.022233 0.592231 -0.330871 0.102575 28 C 0.000157 0.002336 -0.028406 -0.124442 -0.180651 -0.736987 29 C 0.004669 -0.009085 0.103808 -0.381060 0.240337 0.039717 30 C 0.014728 0.028762 -0.354911 -0.153978 -2.522893 0.346197 31 C -0.000007 -0.000004 -0.002958 0.040321 -0.009116 0.346912 32 H 0.005619 -0.004791 0.001164 0.000699 0.000032 0.000027 33 H -0.005287 0.013400 0.012094 0.002470 -0.002884 0.001974 34 H 0.061426 0.039759 0.030620 0.023725 0.001185 -0.005779 35 H -0.116514 0.168360 -0.002815 -0.004774 0.000038 -0.000479 36 H 0.137483 0.145164 0.263091 0.081174 -0.033107 -0.047416 37 H 0.000515 0.000074 0.009527 0.162599 0.634473 -0.255282 38 H -0.000190 -0.000013 0.000251 -0.070905 -0.054848 -0.003129 39 H 0.000007 -0.000006 0.000225 0.007203 0.013786 0.003862 40 H -0.000193 -0.000328 0.002072 0.004944 0.006086 0.002776 41 H 0.003332 0.004568 -0.004871 -0.024966 -0.003313 0.020545 42 H 0.007792 0.019293 0.170539 0.128211 -0.000050 0.026492 43 H -0.027158 -0.122473 -0.138744 -0.091973 0.054380 -0.075045 25 26 27 28 29 30 1 S 0.428871 -0.480145 -0.260379 -0.026773 0.095566 0.715189 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000394 -0.000002 0.000006 -0.000006 -0.000063 0.000019 4 O -0.000161 -0.002851 -0.000099 0.000036 0.000530 0.004608 5 H 0.007626 0.007100 0.000997 0.000034 -0.001722 -0.006162 6 N 0.000010 0.000004 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000007 -0.000019 0.000002 0.000000 0.000005 0.000077 8 N -0.001472 -0.000519 0.000009 0.000004 0.000170 0.001671 9 N -0.434277 -0.228672 -0.054463 0.009118 0.176354 0.505326 10 N 0.043141 0.042848 -0.037315 0.956482 0.033636 0.005949 11 C 0.000016 0.000027 -0.000001 0.000001 0.000002 0.000009 12 C -0.000704 -0.000359 -0.000003 0.000001 0.000123 0.000840 13 C 0.002945 0.001692 -0.002111 -0.000172 -0.001304 -0.023144 14 C -0.228667 -0.163639 0.037099 -0.013339 0.059587 0.061774 15 C 0.023349 0.019458 0.004808 -0.000599 0.009806 0.005380 16 C -0.021971 -0.001959 0.001048 -0.000259 0.003704 -0.003588 17 C -0.006297 -0.000849 0.000075 -0.000110 0.000685 -0.002099 18 C 0.002240 0.000512 0.000026 0.000086 -0.000308 0.000694 19 C -0.011397 -0.003101 0.000000 0.000157 0.004669 0.014728 20 C 0.027538 -0.000396 -0.001581 0.002336 -0.009085 0.028762 21 C -0.046003 0.172132 0.022233 -0.028406 0.103808 -0.354911 22 C -0.246664 -1.642290 0.592231 -0.124442 -0.381060 -0.153978 23 C -1.248533 1.187637 -0.330871 -0.180651 0.240337 -2.522893 24 C 1.096674 -0.440879 0.102575 -0.736987 0.039717 0.346197 25 C 9.778365 1.218233 -2.368805 0.562130 -1.945074 0.601260 26 C 1.218233 9.265757 -0.369997 0.695400 -0.722071 -0.848745 27 C -2.368805 -0.369997 11.260578 -1.078658 -1.993762 -0.448402 28 C 0.562130 0.695400 -1.078658 15.848069 0.263987 -0.110683 29 C -1.945074 -0.722071 -1.993762 0.263987 11.451813 -0.878565 30 C 0.601260 -0.848745 -0.448402 -0.110683 -0.878565 9.334972 31 C -2.041391 -1.633669 1.310420 -12.115147 -0.381154 -0.343839 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000208 -0.000010 0.000000 -0.000001 -0.000010 0.000028 34 H -0.001140 -0.000383 -0.000067 0.000015 0.000080 0.000496 35 H 0.000026 0.000002 0.000001 0.000000 -0.000008 -0.000020 36 H 0.059385 0.008224 0.005537 -0.001023 -0.035937 -0.027080 37 H -0.085476 -0.005015 0.037605 0.001732 -0.001277 -0.068386 38 H -0.032123 0.502030 0.008474 -0.009931 -0.042152 0.007085 39 H 0.063862 -0.030641 0.271504 0.001958 0.073907 0.014065 40 H 0.051525 0.029293 0.060099 -0.032474 0.286044 -0.024327 41 H -0.096731 -0.017459 -0.039308 -0.037020 0.071898 0.434288 42 H 0.000388 0.001096 -0.000208 0.000003 -0.000507 -0.001446 43 H -0.003740 -0.000853 0.000385 -0.000323 0.000201 -0.004514 31 32 33 34 35 36 1 S -0.020245 0.000172 0.002422 0.013453 -0.000016 0.022021 2 F -0.000000 -0.000105 -0.000088 -0.022210 -0.004866 -0.000286 3 F -0.000000 -0.000049 -0.000067 0.001147 0.004315 0.013313 4 O 0.000002 -0.000180 -0.003178 0.010740 -0.000327 0.023415 5 H 0.000008 0.000201 -0.000266 -0.035225 -0.000587 0.009543 6 N 0.000000 -0.071874 -0.054760 0.002955 -0.000206 -0.000849 7 N 0.000000 -0.077421 0.010659 0.001090 0.002282 -0.002321 8 N -0.000000 0.013588 -0.091213 0.016528 -0.000332 -0.003220 9 N -0.003709 -0.000001 -0.000326 0.001185 0.000059 -0.064796 10 N -0.782254 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.440623 0.025799 0.010260 0.000297 0.001019 12 C 0.000000 0.020135 0.426010 -0.018065 0.000464 -0.002841 13 C 0.000081 0.010496 -0.009404 -0.067255 -0.003319 -0.031816 14 C -0.000488 -0.004271 0.013376 -0.080563 -0.014791 -0.208822 15 C -0.000237 0.001105 0.022985 -0.172399 -0.017034 -0.075968 16 C 0.000036 0.000561 -0.014881 0.434467 -0.095606 -0.043487 17 C 0.000002 -0.006574 -0.014577 0.057712 -0.260708 -0.026582 18 C 0.000000 -0.004259 0.001892 -0.069237 0.558308 0.011618 19 C -0.000007 0.005619 -0.005287 0.061426 -0.116514 0.137483 20 C -0.000004 -0.004791 0.013400 0.039759 0.168360 0.145164 21 C -0.002958 0.001164 0.012094 0.030620 -0.002815 0.263091 22 C 0.040321 0.000699 0.002470 0.023725 -0.004774 0.081174 23 C -0.009116 0.000032 -0.002884 0.001185 0.000038 -0.033107 24 C 0.346912 0.000027 0.001974 -0.005779 -0.000479 -0.047416 25 C -2.041391 0.000001 0.000208 -0.001140 0.000026 0.059385 26 C -1.633669 0.000000 -0.000010 -0.000383 0.000002 0.008224 27 C 1.310420 -0.000000 0.000000 -0.000067 0.000001 0.005537 28 C -12.115147 0.000000 -0.000001 0.000015 0.000000 -0.001023 29 C -0.381154 0.000000 -0.000010 0.000080 -0.000008 -0.035937 30 C -0.343839 0.000002 0.000028 0.000496 -0.000020 -0.027080 31 C 23.559331 0.000000 0.000000 0.000001 -0.000000 -0.000888 32 H 0.000000 0.475171 0.000410 -0.000438 -0.000234 0.000219 33 H 0.000000 0.000410 0.468940 -0.003423 0.000024 -0.000366 34 H 0.000001 -0.000438 -0.003423 0.568550 -0.001376 -0.007564 35 H -0.000000 -0.000234 0.000024 -0.001376 0.562933 -0.000031 36 H -0.000888 0.000219 -0.000366 -0.007564 -0.000031 0.570734 37 H 0.004393 -0.000000 -0.000229 0.000435 -0.000002 0.000486 38 H 0.034919 0.000000 0.000019 -0.000046 0.000000 -0.000214 39 H -0.126623 -0.000000 -0.000000 -0.000000 -0.000000 0.000013 40 H -0.092629 -0.000000 0.000000 -0.000002 0.000000 0.000934 41 H 0.038303 0.000000 0.000005 0.000042 -0.000017 -0.011292 42 H 0.000016 -0.000810 0.002135 0.007139 -0.001060 -0.029467 43 H -0.000006 0.000548 -0.009032 -0.003077 0.000250 -0.001032 37 38 39 40 41 42 1 S -0.235461 0.046266 -0.001638 -0.001103 0.010912 -0.009081 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000043 3 F -0.000009 0.000004 -0.000000 0.000003 -0.000023 -0.026542 4 O -0.000462 0.000051 0.000001 -0.000002 0.000162 0.002466 5 H -0.001603 0.000283 0.000001 0.000002 0.000038 -0.003616 6 N 0.000001 0.000000 -0.000000 -0.000000 0.000002 0.008654 7 N 0.000024 -0.000003 0.000000 0.000000 -0.000008 0.008875 8 N 0.000222 -0.000041 0.000001 -0.000002 0.000116 -0.053292 9 N -0.008499 0.003605 -0.000088 -0.000730 0.010797 -0.006800 10 N 0.000007 -0.000448 0.001516 0.001471 -0.000669 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 0.003499 12 C -0.000002 -0.000019 0.000000 -0.000000 0.000002 -0.014707 13 C -0.005986 0.001603 -0.000046 0.000084 -0.000422 0.278748 14 C 0.008761 -0.006300 0.000516 0.000876 -0.010174 -0.065468 15 C -0.007202 0.000053 0.000014 0.000327 -0.006696 -0.140344 16 C 0.004992 -0.000727 0.000013 0.000044 -0.001332 -0.011211 17 C 0.001019 -0.000119 0.000002 0.000020 -0.000898 0.012311 18 C -0.000103 0.000014 -0.000001 -0.000020 0.000303 -0.003489 19 C 0.000515 -0.000190 0.000007 -0.000193 0.003332 0.007792 20 C 0.000074 -0.000013 -0.000006 -0.000328 0.004568 0.019293 21 C 0.009527 0.000251 0.000225 0.002072 -0.004871 0.170539 22 C 0.162599 -0.070905 0.007203 0.004944 -0.024966 0.128211 23 C 0.634473 -0.054848 0.013786 0.006086 -0.003313 -0.000050 24 C -0.255282 -0.003129 0.003862 0.002776 0.020545 0.026492 25 C -0.085476 -0.032123 0.063862 0.051525 -0.096731 0.000388 26 C -0.005015 0.502030 -0.030641 0.029293 -0.017459 0.001096 27 C 0.037605 0.008474 0.271504 0.060099 -0.039308 -0.000208 28 C 0.001732 -0.009931 0.001958 -0.032474 -0.037020 0.000003 29 C -0.001277 -0.042152 0.073907 0.286044 0.071898 -0.000507 30 C -0.068386 0.007085 0.014065 -0.024327 0.434288 -0.001446 31 C 0.004393 0.034919 -0.126623 -0.092629 0.038303 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000810 33 H -0.000229 0.000019 -0.000000 0.000000 0.000005 0.002135 34 H 0.000435 -0.000046 -0.000000 -0.000002 0.000042 0.007139 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000017 -0.001060 36 H 0.000486 -0.000214 0.000013 0.000934 -0.011292 -0.029467 37 H 0.444354 -0.032431 0.005099 -0.000487 0.002343 0.000110 38 H -0.032431 0.582550 -0.035430 0.004001 -0.007643 -0.000023 39 H 0.005099 -0.035430 0.496301 -0.004114 0.003723 -0.000001 40 H -0.000487 0.004001 -0.004114 0.494267 -0.027648 -0.000026 41 H 0.002343 -0.007643 0.003723 -0.027648 0.502362 0.000634 42 H 0.000110 -0.000023 -0.000001 -0.000026 0.000634 0.477732 43 H -0.000180 0.000238 -0.000006 0.000055 -0.000975 -0.036169 43 1 S -0.046415 2 F 0.000018 3 F 0.008815 4 O 0.001648 5 H 0.001558 6 N -0.000690 7 N -0.011013 8 N -0.001534 9 N 0.004185 10 N 0.000000 11 C -0.006910 12 C 0.002970 13 C 0.526427 14 C 0.125363 15 C -0.010249 16 C 0.052701 17 C 0.030868 18 C -0.007420 19 C -0.027158 20 C -0.122473 21 C -0.138744 22 C -0.091973 23 C 0.054380 24 C -0.075045 25 C -0.003740 26 C -0.000853 27 C 0.000385 28 C -0.000323 29 C 0.000201 30 C -0.004514 31 C -0.000006 32 H 0.000548 33 H -0.009032 34 H -0.003077 35 H 0.000250 36 H -0.001032 37 H -0.000180 38 H 0.000238 39 H -0.000006 40 H 0.000055 41 H -0.000975 42 H -0.036169 43 H 0.519019 Mulliken charges: 1 1 S -0.452848 2 F -0.176461 3 F -0.115138 4 O -0.168725 5 H 0.249785 6 N -0.211759 7 N -0.136931 8 N 0.132945 9 N 0.271781 10 N -0.227295 11 C -0.111789 12 C 0.012279 13 C -0.653128 14 C 0.775646 15 C 1.384726 16 C -0.068347 17 C -0.609688 18 C -0.030041 19 C -0.268623 20 C -1.074357 21 C -0.433514 22 C 0.182268 23 C 0.723888 24 C -0.974473 25 C 0.853221 26 C -0.556919 27 C -0.729683 28 C 2.155455 29 C -0.522569 30 C -0.260631 31 C -1.780380 32 H 0.200235 33 H 0.205151 34 H 0.205237 35 H 0.227762 36 H 0.303027 37 H 0.389295 38 H 0.105292 39 H 0.241015 40 H 0.239162 41 H 0.187088 42 H 0.248139 43 H 0.269902 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.452848 2 F -0.176461 3 F -0.115138 4 O 0.081060 6 N -0.211759 7 N -0.136931 8 N 0.132945 9 N 0.271781 10 N -0.227295 11 C 0.088446 12 C 0.217430 13 C -0.135088 14 C 0.775646 15 C 1.384726 16 C 0.136890 17 C -0.609688 18 C 0.197721 19 C -0.268623 20 C -1.074357 21 C -0.130487 22 C 0.182268 23 C 1.113183 24 C -0.974473 25 C 0.853221 26 C -0.451627 27 C -0.488668 28 C 2.155455 29 C -0.283407 30 C -0.073543 31 C -1.780380 Electronic spatial extent (au): = 102138.7207 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4237 Y= -10.7841 Z= 7.8515 Tot= 13.3463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.9518 YY= -347.6928 ZZ= -173.0851 XY= -11.2155 XZ= 41.2342 YZ= -34.2453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.6248 YY= -111.1162 ZZ= 63.4915 XY= -11.2155 XZ= 41.2342 YZ= -34.2453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1190.6753 YYY= -6161.5234 ZZZ= -5196.1900 XYY= -602.2735 XXY= -1449.4859 XXZ= -1179.3663 XZZ= 92.0488 YZZ= -2318.3032 YYZ= -2139.6774 XYZ= 193.8371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8123.1344 YYYY= -88115.6450 ZZZZ= -113585.9425 XXXY= -8599.0336 XXXZ= -5571.8454 YYYX= -11382.3240 YYYZ= -40100.3923 ZZZX= -720.5684 ZZZY= -52885.7204 XXYY= -12948.0862 XXZZ= -12746.2874 YYZZ= -36754.0459 XXYZ= -9291.8691 YYXZ= -1236.9787 ZZXY= 19.0625 N-N= 2.787754872508D+03 E-N=-9.687802017744D+03 KE= 1.749274295085D+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 -0.001737721 0.001650204 0.005348771 2 9 -0.002436380 -0.003377389 -0.003781321 3 9 0.003500439 0.003418821 0.003314586 4 8 0.000525341 0.001196956 -0.000294645 5 1 0.000353576 -0.000125972 0.000296049 6 7 0.000328994 0.001737013 -0.002017656 7 7 0.000029966 -0.002154667 -0.000282205 8 7 -0.000248936 -0.002245861 -0.001985491 9 7 -0.000578264 -0.000222820 0.003235448 10 7 -0.000272296 0.000429731 0.001031596 11 6 0.001166756 0.002141886 -0.003933122 12 6 -0.001644856 0.000107959 0.005969241 13 6 0.001297200 0.000770084 0.004174197 14 6 -0.003057216 -0.004742761 -0.002352939 15 6 0.002972308 0.000444903 0.003048209 16 6 0.000201773 -0.001700057 -0.001841003 17 6 0.002035841 0.004288359 0.004495393 18 6 -0.001884417 -0.006954379 -0.000507241 19 6 0.003619870 0.015300585 0.003292558 20 6 -0.007789125 -0.009917900 -0.008252569 21 6 -0.000143931 -0.000336870 0.002697820 22 6 0.000560822 -0.002935278 -0.002393233 23 6 0.002031423 -0.004490726 -0.007354122 24 6 0.000053022 0.007069982 -0.001093959 25 6 -0.000357596 0.000305402 0.000935580 26 6 0.000564047 -0.002202701 -0.000519357 27 6 -0.000240754 -0.000869162 0.001853596 28 6 0.000412098 -0.000854108 -0.001335224 29 6 -0.000317540 0.002494747 0.000038342 30 6 0.000017742 0.000630594 -0.000388160 31 6 0.000434747 -0.000571716 -0.001647982 32 1 0.000012911 -0.000074452 0.000158811 33 1 0.000184862 0.000676562 0.000178488 34 1 -0.000328170 0.000490135 0.001293554 35 1 0.000560800 -0.000251548 -0.000349896 36 1 0.000267370 0.000046090 0.000058579 37 1 0.000345528 0.000183080 -0.000303972 38 1 -0.000386246 0.000920533 0.000279579 39 1 0.000160738 0.000157551 -0.000953179 40 1 0.000180371 -0.000663902 -0.000472715 41 1 -0.000320826 0.000058835 0.000927700 42 1 0.000120056 -0.000181337 0.000130092 43 1 -0.000194329 0.000353597 -0.000698197 ------------------------------------------------------------------- Cartesian Forces: Max 0.015300585 RMS 0.002840323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009246061 RMS 0.001469659 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=-1.86326666D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05149020 RMS(Int)= 0.00124859 Iteration 2 RMS(Cart)= 0.00196960 RMS(Int)= 0.00002093 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00002087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00177 0.00000 -0.00659 -0.00659 3.38104 R2 3.22244 -0.00634 0.00000 -0.01799 -0.01800 3.20444 R3 2.56141 0.00556 0.00000 0.01028 0.01028 2.57169 R4 2.59435 0.00588 0.00000 0.01162 0.01162 2.60597 R5 1.82556 -0.00036 0.00000 -0.00066 -0.00066 1.82490 R6 2.69239 -0.00119 0.00000 -0.00284 -0.00284 2.68955 R7 2.57700 0.00027 0.00000 0.00092 0.00092 2.57792 R8 2.48990 0.00443 0.00000 0.00722 0.00722 2.49712 R9 2.57499 0.00136 0.00000 0.00222 0.00222 2.57721 R10 2.49371 0.00026 0.00000 0.00048 0.00048 2.49419 R11 2.55979 -0.00310 0.00000 -0.00598 -0.00598 2.55381 R12 2.73367 0.00169 0.00000 0.00435 0.00435 2.73802 R13 2.53329 0.00135 0.00000 0.00242 0.00242 2.53572 R14 2.54204 -0.00387 0.00000 -0.00684 -0.00683 2.53521 R15 2.18375 0.00115 0.00000 0.00088 0.00088 2.18463 R16 2.04061 -0.00017 0.00000 -0.00047 -0.00047 2.04014 R17 2.03882 -0.00050 0.00000 -0.00138 -0.00138 2.03744 R18 2.94403 0.00084 0.00000 0.00310 0.00310 2.94713 R19 2.05332 -0.00012 0.00000 -0.00035 -0.00035 2.05297 R20 2.06356 -0.00075 0.00000 -0.00216 -0.00216 2.06140 R21 2.97774 0.00016 0.00000 0.00061 0.00061 2.97835 R22 2.80067 0.00007 0.00000 0.00020 0.00020 2.80088 R23 2.64700 -0.00111 0.00000 -0.00278 -0.00281 2.64419 R24 2.63931 0.00125 0.00000 0.00280 0.00280 2.64211 R25 2.62107 -0.00077 0.00000 -0.00201 -0.00204 2.61903 R26 2.04515 -0.00057 0.00000 -0.00159 -0.00159 2.04356 R27 2.63921 0.00043 0.00000 0.00083 0.00083 2.64004 R28 2.59432 0.00616 0.00000 0.01248 0.01251 2.60684 R29 2.05420 -0.00027 0.00000 -0.00076 -0.00076 2.05343 R30 2.57028 0.00205 0.00000 0.00424 0.00427 2.57455 R31 2.61740 -0.00301 0.00000 -0.00622 -0.00622 2.61119 R32 2.04651 0.00005 0.00000 0.00015 0.00015 2.04666 R33 2.64155 0.00466 0.00000 0.01007 0.01006 2.65162 R34 2.04038 -0.00037 0.00000 -0.00103 -0.00103 2.03935 R35 2.78828 -0.00025 0.00000 -0.00070 -0.00070 2.78758 R36 2.65118 0.00030 0.00000 0.00065 0.00065 2.65183 R37 2.65174 0.00081 0.00000 0.00176 0.00176 2.65351 R38 2.62092 -0.00045 0.00000 -0.00091 -0.00091 2.62001 R39 2.04862 -0.00100 0.00000 -0.00281 -0.00281 2.04582 R40 2.65020 0.00040 0.00000 0.00091 0.00091 2.65111 R41 2.04793 -0.00085 0.00000 -0.00237 -0.00237 2.04555 R42 2.65071 0.00052 0.00000 0.00115 0.00115 2.65186 R43 2.70252 -0.00065 0.00000 -0.00157 -0.00157 2.70095 R44 2.62073 -0.00094 0.00000 -0.00198 -0.00198 2.61876 R45 2.04811 -0.00074 0.00000 -0.00208 -0.00208 2.04603 R46 2.04580 -0.00070 0.00000 -0.00196 -0.00196 2.04384 A1 1.54841 -0.00042 0.00000 -0.00210 -0.00214 1.54627 A2 1.91707 0.00033 0.00000 0.00204 0.00204 1.91911 A3 1.79240 0.00149 0.00000 0.00805 0.00805 1.80045 A4 1.78857 0.00236 0.00000 0.00882 0.00883 1.79740 A5 1.90663 -0.00007 0.00000 -0.00116 -0.00117 1.90546 A6 2.11008 0.00121 0.00000 0.00528 0.00528 2.11536 A7 2.26629 -0.00114 0.00000 -0.00403 -0.00404 2.26225 A8 1.97121 -0.00176 0.00000 -0.00680 -0.00680 1.96440 A9 2.00931 -0.00288 0.00000 -0.01179 -0.01178 1.99753 A10 2.15094 0.00143 0.00000 0.00586 0.00586 2.15679 A11 2.12291 0.00144 0.00000 0.00593 0.00593 2.12884 A12 1.92786 -0.00091 0.00000 -0.00392 -0.00393 1.92393 A13 2.21064 0.00093 0.00000 0.00489 0.00488 2.21553 A14 2.14468 -0.00002 0.00000 -0.00095 -0.00096 2.14373 A15 1.97745 -0.00116 0.00000 -0.00555 -0.00554 1.97191 A16 1.87540 0.00040 0.00000 0.00172 0.00172 1.87712 A17 1.90493 0.00012 0.00000 -0.00115 -0.00115 1.90378 A18 1.92341 0.00033 0.00000 0.00203 0.00203 1.92544 A19 1.87685 0.00053 0.00000 0.00286 0.00285 1.87970 A20 1.90503 -0.00021 0.00000 0.00017 0.00016 1.90519 A21 1.82617 0.00006 0.00000 0.00191 0.00191 1.82808 A22 1.94565 0.00018 0.00000 0.00708 0.00707 1.95272 A23 1.94158 0.00060 0.00000 0.00510 0.00510 1.94668 A24 1.93866 0.00051 0.00000 0.00114 0.00109 1.93975 A25 1.94179 -0.00125 0.00000 -0.01234 -0.01235 1.92944 A26 1.87138 -0.00009 0.00000 -0.00279 -0.00283 1.86855 A27 2.09670 -0.00139 0.00000 -0.00497 -0.00497 2.09173 A28 2.12502 0.00230 0.00000 0.00967 0.00967 2.13469 A29 2.06004 -0.00091 0.00000 -0.00435 -0.00437 2.05567 A30 2.08645 -0.00103 0.00000 -0.00645 -0.00654 2.07990 A31 2.13706 -0.00026 0.00000 -0.00104 -0.00108 2.13598 A32 2.05723 0.00132 0.00000 0.00878 0.00874 2.06597 A33 2.06522 -0.00153 0.00000 -0.00514 -0.00518 2.06004 A34 2.08791 0.00005 0.00000 0.00113 0.00109 2.08900 A35 2.12863 0.00151 0.00000 0.00490 0.00484 2.13347 A36 2.03718 0.00332 0.00000 0.01535 0.01533 2.05251 A37 2.08838 -0.00181 0.00000 -0.00806 -0.00816 2.08021 A38 2.15529 -0.00146 0.00000 -0.00587 -0.00597 2.14932 A39 2.14444 -0.00925 0.00000 -0.03520 -0.03508 2.10936 A40 2.07028 -0.00244 0.00000 -0.00988 -0.00992 2.06036 A41 2.10592 -0.00393 0.00000 -0.01582 -0.01586 2.09006 A42 2.10567 0.00638 0.00000 0.02601 0.02606 2.13172 A43 2.24000 -0.00003 0.00000 -0.00014 -0.00015 2.23985 A44 2.04314 -0.00001 0.00000 -0.00006 -0.00007 2.04307 A45 2.00005 0.00004 0.00000 0.00022 0.00021 2.00026 A46 1.95694 0.00162 0.00000 0.00646 0.00644 1.96338 A47 2.19389 -0.00012 0.00000 -0.00052 -0.00051 2.19338 A48 2.13142 -0.00151 0.00000 -0.00607 -0.00606 2.12535 A49 1.95083 0.00101 0.00000 0.00424 0.00422 1.95505 A50 2.09741 -0.00071 0.00000 -0.00341 -0.00340 2.09401 A51 2.23482 -0.00030 0.00000 -0.00087 -0.00086 2.23397 A52 1.99727 -0.00045 0.00000 -0.00178 -0.00180 1.99547 A53 2.09582 0.00136 0.00000 0.00544 0.00544 2.10126 A54 2.18998 -0.00090 0.00000 -0.00354 -0.00354 2.18643 A55 2.12461 -0.00163 0.00000 -0.00658 -0.00658 2.11803 A56 2.08679 0.00051 0.00000 0.00192 0.00192 2.08871 A57 2.07179 0.00113 0.00000 0.00466 0.00466 2.07644 A58 2.11030 -0.00068 0.00000 -0.00278 -0.00278 2.10751 A59 2.10506 0.00056 0.00000 0.00273 0.00273 2.10779 A60 2.06777 0.00013 0.00000 0.00007 0.00007 2.06784 A61 2.09387 -0.00072 0.00000 -0.00292 -0.00292 2.09095 A62 2.09918 -0.00014 0.00000 -0.00164 -0.00164 2.09754 A63 2.09013 0.00086 0.00000 0.00457 0.00457 2.09470 A64 2.08640 0.00159 0.00000 0.00659 0.00659 2.09299 A65 2.09661 -0.00063 0.00000 -0.00264 -0.00264 2.09397 A66 2.10017 -0.00096 0.00000 -0.00395 -0.00395 2.09622 A67 2.09609 -0.00105 0.00000 -0.00451 -0.00451 2.09158 A68 2.08920 0.00092 0.00000 0.00466 0.00466 2.09386 A69 2.09790 0.00014 0.00000 -0.00015 -0.00015 2.09775 A70 2.10791 -0.00027 0.00000 -0.00102 -0.00102 2.10689 A71 2.07803 0.00083 0.00000 0.00479 0.00479 2.08282 A72 2.09724 -0.00056 0.00000 -0.00377 -0.00377 2.09348 A73 3.13997 0.00009 0.00000 0.00491 0.00491 3.14488 A74 3.14122 0.00001 0.00000 0.00079 0.00079 3.14201 D1 -0.00665 -0.00017 0.00000 -0.01077 -0.01078 -0.01744 D2 3.08902 -0.00026 0.00000 -0.01408 -0.01410 3.07492 D3 -0.00192 0.00020 0.00000 0.01259 0.01256 0.01064 D4 3.12453 0.00020 0.00000 0.01010 0.01007 3.13461 D5 -2.82711 -0.00078 0.00000 -0.01537 -0.01538 -2.84249 D6 -0.73024 -0.00004 0.00000 -0.00910 -0.00911 -0.73935 D7 1.35762 0.00037 0.00000 -0.00445 -0.00444 1.35318 D8 0.00358 -0.00009 0.00000 -0.00317 -0.00316 0.00042 D9 3.13782 -0.00005 0.00000 -0.00202 -0.00202 3.13580 D10 -0.00431 0.00005 0.00000 0.00220 0.00221 -0.00210 D11 3.13431 0.00019 0.00000 0.00757 0.00759 -3.14128 D12 -0.00145 -0.00004 0.00000 -0.00114 -0.00115 -0.00260 D13 -3.12404 -0.00010 0.00000 -0.00551 -0.00553 -3.12957 D14 -0.00134 0.00008 0.00000 0.00271 0.00270 0.00136 D15 -3.13572 0.00004 0.00000 0.00158 0.00158 -3.13414 D16 0.00384 -0.00001 0.00000 -0.00076 -0.00076 0.00308 D17 -3.13492 -0.00015 0.00000 -0.00590 -0.00589 -3.14080 D18 3.12419 0.00009 0.00000 0.00426 0.00424 3.12843 D19 -0.01456 -0.00005 0.00000 -0.00089 -0.00089 -0.01545 D20 1.77699 -0.00002 0.00000 -0.00116 -0.00117 1.77583 D21 -0.35188 0.00002 0.00000 -0.00139 -0.00139 -0.35328 D22 -2.41554 -0.00002 0.00000 -0.00193 -0.00193 -2.41747 D23 -1.34123 -0.00011 0.00000 -0.00660 -0.00660 -1.34784 D24 2.81308 -0.00008 0.00000 -0.00683 -0.00683 2.80625 D25 0.74942 -0.00012 0.00000 -0.00737 -0.00737 0.74206 D26 0.01379 0.00009 0.00000 0.00587 0.00584 0.01963 D27 -3.08378 0.00014 0.00000 0.00888 0.00886 -3.07491 D28 -0.01566 0.00010 0.00000 0.00404 0.00402 -0.01164 D29 3.14153 -0.00003 0.00000 -0.00387 -0.00391 3.13762 D30 1.13690 0.00012 0.00000 0.01173 0.01173 1.14863 D31 -0.96463 -0.00039 0.00000 0.00153 0.00153 -0.96310 D32 -3.04798 0.00021 0.00000 0.01245 0.01245 -3.03553 D33 -3.04444 0.00009 0.00000 0.01162 0.01162 -3.03282 D34 1.13722 -0.00043 0.00000 0.00141 0.00142 1.13863 D35 -0.94613 0.00018 0.00000 0.01234 0.01234 -0.93379 D36 -0.96972 0.00033 0.00000 0.01467 0.01467 -0.95505 D37 -3.07125 -0.00018 0.00000 0.00446 0.00447 -3.06679 D38 1.12858 0.00043 0.00000 0.01539 0.01539 1.14398 D39 -0.07917 0.00051 0.00000 0.09210 0.09210 0.01293 D40 3.12088 0.00041 0.00000 0.08501 0.08500 -3.07731 D41 1.95008 0.00101 0.00000 0.09960 0.09962 2.04970 D42 -1.13305 0.00091 0.00000 0.09252 0.09252 -1.04053 D43 -2.20813 -0.00027 0.00000 0.08330 0.08331 -2.12482 D44 0.99193 -0.00038 0.00000 0.07622 0.07621 1.06814 D45 0.13922 -0.00040 0.00000 -0.01443 -0.01444 0.12478 D46 -2.99998 -0.00049 0.00000 -0.01994 -0.01995 -3.01993 D47 -1.88944 -0.00006 0.00000 -0.01227 -0.01225 -1.90169 D48 1.25453 -0.00015 0.00000 -0.01778 -0.01776 1.23678 D49 2.27072 0.00013 0.00000 -0.00441 -0.00443 2.26629 D50 -0.86848 0.00003 0.00000 -0.00992 -0.00994 -0.87842 D51 -3.11096 -0.00018 0.00000 -0.00911 -0.00908 -3.12005 D52 -0.04621 0.00033 0.00000 0.01132 0.01131 -0.03490 D53 -0.02569 0.00003 0.00000 -0.00182 -0.00183 -0.02752 D54 3.03907 0.00053 0.00000 0.01861 0.01856 3.05763 D55 0.06885 -0.00002 0.00000 0.00002 0.00001 0.06886 D56 -3.12760 0.00015 0.00000 0.00582 0.00581 -3.12180 D57 -3.01546 -0.00010 0.00000 -0.00689 -0.00692 -3.02238 D58 0.07127 0.00007 0.00000 -0.00109 -0.00112 0.07015 D59 -3.13631 -0.00031 0.00000 -0.01341 -0.01336 3.13352 D60 -0.05230 0.00018 0.00000 0.00453 0.00455 -0.04776 D61 0.07863 -0.00073 0.00000 -0.03252 -0.03253 0.04610 D62 -3.12055 -0.00024 0.00000 -0.01457 -0.01463 -3.13518 D63 -3.11707 0.00047 0.00000 0.01618 0.01621 -3.10086 D64 0.09539 -0.00011 0.00000 -0.00500 -0.00498 0.09041 D65 0.08283 0.00003 0.00000 -0.00179 -0.00178 0.08105 D66 -2.98789 -0.00055 0.00000 -0.02297 -0.02297 -3.01087 D67 -0.03648 -0.00006 0.00000 -0.00187 -0.00186 -0.03835 D68 3.03126 0.00054 0.00000 0.02016 0.02019 3.05145 D69 3.04528 0.00030 0.00000 0.00960 0.00957 3.05485 D70 -0.04033 0.00007 0.00000 0.00346 0.00345 -0.03687 D71 0.05450 -0.00014 0.00000 -0.00525 -0.00525 0.04925 D72 -3.13732 -0.00016 0.00000 -0.00854 -0.00853 3.13733 D73 -3.08943 -0.00005 0.00000 0.00015 0.00015 -3.08928 D74 0.00194 -0.00007 0.00000 -0.00314 -0.00314 -0.00120 D75 0.01030 -0.00019 0.00000 -0.01239 -0.01239 -0.00210 D76 3.13531 -0.00004 0.00000 -0.00388 -0.00392 3.13140 D77 -3.11467 -0.00019 0.00000 -0.00964 -0.00964 -3.12431 D78 0.01034 -0.00004 0.00000 -0.00113 -0.00116 0.00919 D79 -3.00738 0.00004 0.00000 0.00209 0.00210 -3.00528 D80 0.13347 0.00004 0.00000 0.00168 0.00168 0.13515 D81 0.15165 -0.00010 0.00000 -0.00678 -0.00679 0.14486 D82 -2.99069 -0.00011 0.00000 -0.00720 -0.00720 -2.99789 D83 -3.13750 -0.00006 0.00000 -0.00255 -0.00255 -3.14004 D84 0.01625 -0.00011 0.00000 -0.00477 -0.00477 0.01148 D85 0.00484 -0.00005 0.00000 -0.00214 -0.00213 0.00270 D86 -3.12460 -0.00010 0.00000 -0.00436 -0.00436 -3.12896 D87 3.13639 0.00007 0.00000 0.00297 0.00297 3.13936 D88 -0.00378 0.00008 0.00000 0.00346 0.00346 -0.00031 D89 -0.00592 0.00006 0.00000 0.00256 0.00256 -0.00336 D90 3.13709 0.00007 0.00000 0.00305 0.00306 3.14015 D91 -0.00059 0.00000 0.00000 0.00014 0.00014 -0.00045 D92 -3.13873 -0.00001 0.00000 -0.00032 -0.00032 -3.13905 D93 3.12910 0.00006 0.00000 0.00234 0.00234 3.13144 D94 -0.00904 0.00004 0.00000 0.00188 0.00188 -0.00716 D95 -0.00265 0.00003 0.00000 0.00146 0.00146 -0.00119 D96 3.14077 0.00001 0.00000 0.00036 0.00036 3.14113 D97 3.13550 0.00004 0.00000 0.00191 0.00191 3.13741 D98 -0.00426 0.00002 0.00000 0.00081 0.00081 -0.00345 D99 0.00157 -0.00002 0.00000 -0.00103 -0.00103 0.00054 D100 -3.14000 -0.00004 0.00000 -0.00177 -0.00177 3.14142 D101 3.14133 0.00000 0.00000 0.00007 0.00007 3.14140 D102 -0.00024 -0.00002 0.00000 -0.00067 -0.00067 -0.00090 D103 0.00276 -0.00002 0.00000 -0.00101 -0.00100 0.00176 D104 -3.14027 -0.00004 0.00000 -0.00150 -0.00150 3.14142 D105 -3.13885 -0.00001 0.00000 -0.00027 -0.00027 -3.13912 D106 0.00130 -0.00002 0.00000 -0.00076 -0.00076 0.00054 Item Value Threshold Converged? Maximum Force 0.009246 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 0.261276 0.001800 NO RMS Displacement 0.051956 0.001200 NO Predicted change in Energy=-9.873813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.092505 5.332698 7.712187 2 9 0 -0.420984 7.451477 1.437508 3 9 0 3.024771 10.179970 4.679115 4 8 0 2.645576 5.921881 5.021954 5 1 0 1.704907 5.735972 4.907300 6 7 0 5.286072 6.069344 1.676234 7 7 0 4.983229 8.125614 2.555757 8 7 0 4.765252 7.167302 3.501312 9 7 0 1.837729 7.720295 8.748104 10 7 0 -0.002163 9.138933 16.001859 11 6 0 5.292191 7.419900 1.484045 12 6 0 4.950698 5.948091 2.948622 13 6 0 4.378863 7.520134 4.852427 14 6 0 2.854748 7.326245 5.120177 15 6 0 1.987744 8.123922 4.073267 16 6 0 1.132654 7.433666 3.207098 17 6 0 0.396021 8.146935 2.274670 18 6 0 0.433777 9.541688 2.204051 19 6 0 1.313047 10.200292 3.038368 20 6 0 2.080464 9.511479 3.928718 21 6 0 2.493376 7.837512 6.463611 22 6 0 2.137269 7.116959 7.587583 23 6 0 1.695060 5.498902 9.352268 24 6 0 1.598353 6.845044 9.736263 25 6 0 1.256820 7.322408 11.089579 26 6 0 1.161399 6.436666 12.173817 27 6 0 0.837724 6.898705 13.440306 28 6 0 0.602709 8.266628 13.644499 29 6 0 0.697386 9.161482 12.567683 30 6 0 1.022280 8.689874 11.305767 31 6 0 0.268227 8.746891 14.948457 32 1 0 5.533392 7.887746 0.541456 33 1 0 4.833664 5.030994 3.503307 34 1 0 1.061086 6.354643 3.202024 35 1 0 -0.253367 10.057389 1.538729 36 1 0 2.507081 8.911576 6.602114 37 1 0 1.533561 4.621558 9.959561 38 1 0 1.347754 5.378351 12.042425 39 1 0 0.768926 6.207587 14.270573 40 1 0 0.516019 10.217339 12.724334 41 1 0 1.095569 9.377976 10.474562 42 1 0 4.661396 8.556640 5.013869 43 1 0 4.922213 6.887291 5.555438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083675 0.000000 3 F 5.793505 5.461311 0.000000 4 O 2.808981 4.959003 4.288666 0.000000 5 H 2.860114 4.416088 4.641468 0.965694 0.000000 6 N 6.868351 5.876885 5.570280 4.264717 4.834839 7 N 6.537999 5.559718 3.544655 4.050085 4.689087 8 N 5.314209 5.589016 3.673236 2.890753 3.659401 9 N 2.615083 7.656296 4.900586 4.215579 4.325154 10 N 9.359152 14.667762 11.766505 11.743860 11.729598 11 C 7.306446 5.713452 4.792458 4.665344 5.236688 12 C 5.589233 5.779153 4.961109 3.100481 3.796916 13 C 4.265036 5.891089 2.989704 2.363776 3.215010 14 C 3.357642 4.930331 2.892610 1.423249 1.973935 15 C 4.587335 3.633371 2.381137 2.486309 2.545174 16 C 5.062727 2.354901 3.645425 2.805019 2.469884 17 C 6.353312 1.360882 4.101818 4.190338 3.802192 18 C 7.127871 2.384782 3.639587 5.092705 4.838058 19 C 6.793056 3.622927 2.371173 4.900515 4.855575 20 C 5.637109 4.087417 1.379019 3.794698 3.918305 21 C 2.827319 5.822734 2.992311 2.402328 2.731347 22 C 1.789167 6.669332 4.316119 2.875594 3.045978 23 C 1.695716 8.422210 6.746769 4.453539 4.451297 24 C 2.574541 8.562408 6.223436 4.916667 4.955833 25 C 4.008004 9.797661 7.237773 6.380140 6.398291 26 C 4.689547 10.899638 8.582252 7.322358 7.320426 27 C 6.069448 12.081269 9.607724 8.665515 8.655411 28 C 6.783788 12.276932 9.481845 9.166211 9.162844 29 C 6.338911 11.316169 8.287554 8.439697 8.451668 30 C 5.032875 10.049835 7.081164 7.055719 7.080388 31 C 8.206602 13.590396 10.729010 10.590936 10.580857 32 H 8.353883 6.037204 5.354222 5.681459 6.192578 33 H 5.031863 6.143094 5.582703 2.808505 3.501044 34 H 4.738118 2.552076 4.546535 2.451538 1.924896 35 H 8.120185 2.613258 4.541281 6.135075 5.818655 36 H 3.769948 6.113805 2.361092 3.384430 3.687864 37 H 2.422566 9.189890 7.810427 5.225646 5.176545 38 H 4.394053 10.949455 8.949094 7.160082 7.153004 39 H 6.747572 12.948001 10.623782 9.441419 9.421750 40 H 7.174026 11.658491 8.427383 9.072631 9.088571 41 H 4.998888 9.363743 6.160538 6.639130 6.680561 42 H 4.926857 6.312078 2.329335 3.317461 4.087584 43 H 3.882727 6.769447 3.899995 2.529763 3.478028 6 7 8 9 10 6 N 0.000000 7 N 2.256883 0.000000 8 N 2.192641 1.363800 0.000000 9 N 8.039158 6.957270 6.033657 0.000000 10 N 15.575986 14.376321 13.523286 7.616738 0.000000 11 C 1.364176 1.319870 2.100200 8.049230 15.548382 12 C 1.321419 2.212918 1.351418 6.816544 14.321289 13 C 3.607773 2.450828 1.448896 4.655505 12.088165 14 C 4.399078 3.427196 2.509186 3.788332 11.395560 15 C 4.565745 3.357941 2.992793 4.694626 12.135950 16 C 4.632041 3.966102 3.654215 5.593035 12.957687 17 C 5.346691 4.595861 4.642684 6.645742 13.768745 18 C 5.990036 4.777706 5.107081 6.936367 13.810567 19 C 5.891101 4.243517 4.618557 6.247140 13.073193 20 C 5.215160 3.497382 3.589698 5.147208 12.257115 21 C 5.817607 4.642595 3.792864 2.379605 9.944827 22 C 6.779123 5.868232 4.858646 1.341845 8.914347 23 C 8.493661 7.994012 6.814934 2.306503 7.768363 24 C 8.897475 8.040952 7.000551 1.341575 6.861580 25 C 10.315818 9.346516 8.361516 2.445051 5.386585 26 C 11.284818 10.486467 9.419869 3.720300 4.828046 27 C 12.604326 11.711700 10.690239 4.867420 3.505081 28 C 13.038456 11.923466 11.019053 5.079217 2.585330 29 C 12.216425 10.939841 10.135254 4.238701 3.504774 30 C 10.852420 9.621339 8.788491 2.854239 4.827465 31 C 14.439527 13.273893 12.399818 6.477779 1.156055 32 H 2.157655 2.101588 3.141629 9.001947 16.469120 33 H 2.149661 3.239891 2.137404 6.611797 14.016925 34 H 4.501104 4.351690 3.804055 5.764303 13.142243 35 H 6.827063 5.673449 6.114808 7.861919 14.494440 36 H 6.329722 4.808539 4.213882 2.544102 9.731557 37 H 9.208199 8.887909 7.657259 3.341005 7.698993 38 H 11.110614 10.524305 9.371780 4.071527 5.625066 39 H 13.380624 12.596670 11.526867 5.824800 3.490662 40 H 12.728699 11.301824 10.602964 4.877761 3.489075 41 H 10.291645 8.910095 8.184124 2.505866 5.640316 42 H 4.209118 2.516282 2.056423 4.755741 11.950890 43 H 3.981163 3.245805 2.079057 4.516752 11.766354 11 12 13 14 15 11 C 0.000000 12 C 2.104240 0.000000 13 C 3.491449 2.534322 0.000000 14 C 4.378511 3.317825 1.559554 0.000000 15 C 4.256653 3.844238 2.586330 1.576073 0.000000 16 C 4.502316 4.105022 3.640393 2.576242 1.399243 17 C 5.012599 5.102372 4.785472 3.849127 2.401887 18 C 5.350195 5.819871 5.163748 4.390113 2.814044 19 C 5.097067 5.596585 4.457947 3.869228 2.416101 20 C 4.546022 4.679376 3.178259 2.606596 1.398144 21 C 5.727464 4.686522 2.500341 1.482160 2.459967 22 C 6.877390 5.549919 3.559266 2.578113 3.658790 23 C 8.862196 7.197752 5.615758 4.753383 5.902901 24 C 9.059471 7.623307 5.660286 4.808152 5.818649 25 C 10.419213 9.044814 6.977701 6.179575 7.099669 26 C 11.502236 9.985075 8.070237 7.308393 8.315563 27 C 12.769734 11.309096 9.310075 8.571797 9.516570 28 C 13.060813 11.776350 9.597767 8.866796 9.671978 29 C 12.124041 10.997404 8.704738 7.967914 8.654285 30 C 10.784767 9.632846 7.367532 6.593856 7.318570 31 C 14.432308 13.181611 10.969598 10.261745 11.027900 32 H 1.079598 3.145829 4.478008 5.334333 5.010099 33 H 3.161415 1.078166 2.867540 3.434902 4.241500 34 H 4.689188 3.919003 3.884566 2.800098 2.179015 35 H 6.141054 6.779116 6.235047 5.472321 3.896762 36 H 6.014696 5.301086 2.915662 2.197791 2.699107 37 H 9.684647 7.911370 6.525358 5.699166 6.864494 38 H 11.454515 9.798116 8.091411 7.347301 8.453119 39 H 13.617083 12.072329 10.171327 9.451550 10.447148 40 H 12.529229 11.552376 9.174061 8.464708 9.021603 41 H 10.113116 9.125016 6.770525 5.997812 6.583708 42 H 3.761614 3.339681 1.086385 2.188412 2.867123 43 H 4.122718 2.770993 1.090845 2.157902 3.512434 16 17 18 19 20 16 C 0.000000 17 C 1.385930 0.000000 18 C 2.436861 1.397051 0.000000 19 C 2.777630 2.374962 1.379478 0.000000 20 C 2.395075 2.726757 2.384736 1.362393 0.000000 21 C 3.552398 4.694877 5.028919 4.325298 3.065673 22 C 4.505353 5.685054 6.145211 5.557125 4.373128 23 C 6.467049 7.667592 8.308548 7.881265 6.757530 24 C 6.572165 7.669152 8.084699 7.496725 6.408580 25 C 7.884244 8.895135 9.195391 8.550285 7.533150 26 C 9.022022 10.074916 10.467418 9.881513 8.847645 27 C 10.251425 11.243869 11.549977 10.923677 9.941896 28 C 10.483988 11.372338 11.512523 10.804335 9.906050 29 C 9.528660 10.347282 10.373954 9.605520 8.755977 30 C 8.196260 9.069051 9.160413 8.409268 7.497709 31 C 11.846152 12.688623 12.770239 12.043847 11.193903 32 H 5.165107 5.428056 5.613005 5.421600 5.102231 33 H 4.422449 5.559794 6.433774 6.271567 5.275967 34 H 1.081406 2.124760 3.398047 3.857367 3.396001 35 H 3.404178 2.147824 1.086631 2.173244 3.384794 36 H 3.949608 4.875246 4.902917 3.973260 2.772893 37 H 7.325601 8.531109 9.250143 8.892345 7.783412 38 H 9.073786 10.197053 10.722050 10.213979 9.135199 39 H 11.137147 12.157377 12.523159 11.933155 10.935713 40 H 9.935132 10.653471 10.542278 9.718718 8.961506 41 H 7.523148 8.321242 8.298562 7.484684 6.620871 42 H 4.120377 5.085714 5.170896 4.220858 2.958121 43 H 4.491546 5.730319 6.198684 5.507967 4.196203 21 22 23 24 25 21 C 0.000000 22 C 1.381782 0.000000 23 C 3.801413 2.434701 0.000000 24 C 3.535012 2.231859 1.403176 0.000000 25 C 4.816013 3.616818 2.556458 1.475122 0.000000 26 C 6.028514 4.738002 3.020817 2.509855 1.403288 27 C 7.231653 5.999234 4.405284 3.781715 2.425094 28 C 7.438005 6.353176 5.222719 4.276274 2.801255 29 C 6.499090 5.572677 4.974811 3.767568 2.424861 30 C 5.131970 4.188335 3.801459 2.489699 1.404175 31 C 8.818780 7.767398 6.625905 5.705544 4.230533 32 H 6.657038 7.859750 9.903019 10.055657 11.396121 33 H 4.702860 5.320067 6.654330 7.253120 8.694591 34 H 3.858537 4.579566 6.241772 6.574605 7.949113 35 H 6.060274 7.137920 9.253516 8.997088 10.048856 36 H 1.083045 2.080519 4.457474 3.862542 4.921986 37 H 4.846160 3.495393 1.079175 2.235609 2.940768 38 H 6.203474 4.846825 2.715161 2.744517 2.166921 39 H 8.159598 6.881982 5.054669 4.653415 3.405817 40 H 6.983564 6.215063 5.918160 4.633831 3.406147 41 H 4.518255 3.812084 4.082420 2.685819 2.151652 42 H 2.705403 3.881739 6.080346 5.883264 7.073098 43 H 2.761693 3.455181 5.172819 5.341266 6.652153 26 27 28 29 30 26 C 0.000000 27 C 1.386448 0.000000 28 C 2.413256 1.402905 0.000000 29 C 2.791963 2.429264 1.403303 0.000000 30 C 2.418638 2.792598 2.413472 1.385786 0.000000 31 C 3.719345 2.452476 1.429279 2.454414 3.720355 32 H 12.511266 13.762552 14.005176 13.024573 11.698886 33 H 9.520461 10.871974 11.454872 10.785761 9.422973 34 H 8.972729 10.255160 10.625963 9.783976 8.433591 35 H 11.323263 12.361848 12.267411 11.106053 9.944466 36 H 6.243390 7.321152 7.323782 6.239027 4.937422 37 H 2.887222 4.217247 5.266099 5.302113 4.315654 38 H 1.082600 2.127364 3.385835 3.874397 3.408047 39 H 2.145437 1.082461 2.158529 3.410344 3.875050 40 H 3.874671 3.410197 2.158586 1.082713 2.145177 41 H 3.397515 3.874133 3.395071 2.141629 1.081553 42 H 8.246764 9.400747 9.541741 8.552153 7.269724 43 H 7.625597 8.879995 9.273273 8.496628 7.178096 31 32 33 34 35 31 C 0.000000 32 H 15.363001 0.000000 33 H 12.870220 4.174113 0.000000 34 H 12.013749 5.424993 4.009385 0.000000 35 H 13.483704 6.260070 7.416340 4.266692 0.000000 36 H 8.642976 6.851158 5.484023 4.493264 5.879696 37 H 6.596100 10.740919 7.262336 6.992219 10.180951 38 H 4.577932 12.493556 9.229776 8.898765 11.609678 39 H 2.675499 14.629140 11.568945 11.073381 13.340386 40 H 2.677750 13.379968 11.426617 10.290379 11.213175 41 H 4.593310 10.980969 9.025963 7.876011 9.062579 42 H 10.864261 4.605462 3.839486 4.592799 6.203526 43 H 10.646432 5.149221 2.768559 4.553084 7.278056 36 37 38 39 40 36 H 0.000000 37 H 5.533936 0.000000 38 H 6.589743 2.223867 0.000000 39 H 8.314927 4.656713 2.446899 0.000000 40 H 6.568936 6.323933 4.957075 4.304989 0.000000 41 H 4.147982 4.804225 4.303347 4.956588 2.470198 42 H 2.699921 7.051814 8.395376 10.312902 8.910294 43 H 3.320561 6.001067 7.558747 9.678087 9.049687 41 42 43 41 H 0.000000 42 H 6.573347 0.000000 43 H 6.711520 1.774274 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): 0.3078107 0.0577604 0.0547162 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.2199873442 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.71D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= -0.040500 0.007033 -0.003426 Rot= 0.999999 0.000017 -0.000337 0.001120 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= 38063532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3417. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3113 2985. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3417. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1784 1317. Error on total polarization charges = 0.02181 SCF Done: E(RB3LYP) = -1755.12701541 A.U. after 16 cycles NFock= 16 Conv=0.59D-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 0.000084613 0.001649018 0.003317747 2 9 -0.001837631 -0.001359604 -0.001601537 3 9 0.001796073 0.001677867 0.003392652 4 8 0.000274218 0.001708138 0.000206392 5 1 0.000398519 -0.000162713 0.000136346 6 7 0.000676243 -0.001311094 -0.001419786 7 7 0.000052158 0.001500097 0.001066207 8 7 0.000411913 0.000024574 -0.002885536 9 7 -0.000693156 -0.001479270 0.002815208 10 7 -0.000025929 -0.000109706 0.000119563 11 6 -0.000839498 -0.001674055 0.002393147 12 6 -0.000106797 0.001111647 0.000307901 13 6 0.000893859 0.000610993 0.001728441 14 6 -0.000547213 -0.002033919 -0.002517845 15 6 0.002548708 0.000441365 0.002725312 16 6 -0.000773752 -0.000369336 -0.000637305 17 6 0.001889645 0.003308185 0.001384437 18 6 -0.001136998 -0.005809832 -0.000396029 19 6 0.002031650 0.007991006 0.000852241 20 6 -0.005091559 -0.006331736 -0.003234306 21 6 -0.000234254 0.000270338 0.000359404 22 6 0.000086831 -0.000769796 -0.003208928 23 6 0.000035125 -0.002969623 -0.003711989 24 6 0.000575756 0.004558941 0.000204094 25 6 -0.000167349 -0.000156519 0.000331327 26 6 0.000149453 -0.000303209 -0.000506550 27 6 -0.000147033 0.000398100 0.000598065 28 6 0.000137188 -0.000713361 -0.000376823 29 6 -0.000137416 0.000343899 0.000311340 30 6 0.000243647 -0.000523956 -0.000479715 31 6 -0.000008488 0.000371863 0.000060221 32 1 -0.000096433 -0.000087593 0.000212431 33 1 0.000040681 -0.000044658 -0.000239986 34 1 -0.000584864 0.000258277 -0.000326454 35 1 -0.000065351 -0.000042495 -0.000180214 36 1 0.000435481 0.000693094 -0.000425918 37 1 -0.000024698 0.000043543 0.000151740 38 1 -0.000092577 0.000138837 0.000056854 39 1 -0.000001961 0.000069074 -0.000033040 40 1 0.000011569 -0.000107597 0.000014225 41 1 -0.000038924 0.000072530 -0.000013684 42 1 -0.000026560 -0.000623320 -0.000189592 43 1 -0.000094889 -0.000257990 -0.000360057 ------------------------------------------------------------------- Cartesian Forces: Max 0.007991006 RMS 0.001685409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004600695 RMS 0.000903424 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.29D-04 DEPred=-9.87D-04 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 5.0454D-01 7.3426D-01 Trust test= 9.41D-01 RLast= 2.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00455 0.00990 0.01076 0.01089 Eigenvalues --- 0.01289 0.01365 0.01482 0.01510 0.01607 Eigenvalues --- 0.01690 0.01695 0.01755 0.01774 0.01900 Eigenvalues --- 0.01948 0.02004 0.02055 0.02058 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02164 0.02174 Eigenvalues --- 0.02181 0.02189 0.02192 0.02220 0.02241 Eigenvalues --- 0.02284 0.02285 0.02408 0.02428 0.02465 Eigenvalues --- 0.02496 0.02547 0.04204 0.05290 0.05487 Eigenvalues --- 0.06781 0.07456 0.09485 0.12162 0.12895 Eigenvalues --- 0.15985 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.16182 0.17172 0.18949 0.22001 0.22049 Eigenvalues --- 0.22069 0.22968 0.23487 0.23549 0.23692 Eigenvalues --- 0.23802 0.24074 0.24389 0.24971 0.24977 Eigenvalues --- 0.24982 0.24988 0.24997 0.24999 0.24999 Eigenvalues --- 0.25000 0.25557 0.26483 0.26971 0.29098 Eigenvalues --- 0.33368 0.34336 0.34587 0.35090 0.35161 Eigenvalues --- 0.35242 0.35502 0.35536 0.35549 0.35661 Eigenvalues --- 0.35720 0.35731 0.36014 0.36037 0.36128 Eigenvalues --- 0.38599 0.40984 0.41437 0.41517 0.42178 Eigenvalues --- 0.42537 0.42719 0.43916 0.45153 0.45195 Eigenvalues --- 0.45976 0.46405 0.46543 0.46790 0.47487 Eigenvalues --- 0.47948 0.48649 0.50027 0.50520 0.51989 Eigenvalues --- 0.52732 0.53275 0.53959 0.54197 0.55150 Eigenvalues --- 0.58885 0.62259 1.30717 RFO step: Lambda=-2.77313786D-03 EMin= 2.29996812D-03 Quartic linear search produced a step of -0.00680. Iteration 1 RMS(Cart)= 0.10014986 RMS(Int)= 0.00535232 Iteration 2 RMS(Cart)= 0.00962517 RMS(Int)= 0.00013115 Iteration 3 RMS(Cart)= 0.00008256 RMS(Int)= 0.00012300 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38104 -0.00099 0.00004 -0.01472 -0.01469 3.36634 R2 3.20444 -0.00257 0.00012 -0.03755 -0.03744 3.16700 R3 2.57169 0.00278 -0.00007 0.02249 0.02242 2.59412 R4 2.60597 0.00389 -0.00008 0.02742 0.02735 2.63331 R5 1.82490 -0.00037 0.00000 -0.00182 -0.00182 1.82308 R6 2.68955 -0.00165 0.00002 -0.00891 -0.00889 2.68066 R7 2.57792 -0.00019 -0.00001 0.00116 0.00115 2.57906 R8 2.49712 -0.00051 -0.00005 0.01105 0.01100 2.50812 R9 2.57721 -0.00154 -0.00002 0.00045 0.00044 2.57765 R10 2.49419 0.00029 -0.00000 0.00130 0.00129 2.49549 R11 2.55381 -0.00005 0.00004 -0.00997 -0.00993 2.54388 R12 2.73802 0.00068 -0.00003 0.00904 0.00901 2.74703 R13 2.53572 0.00200 -0.00002 0.00787 0.00785 2.54357 R14 2.53521 -0.00172 0.00005 -0.01450 -0.01444 2.52077 R15 2.18463 0.00008 -0.00001 0.00152 0.00151 2.18614 R16 2.04014 -0.00025 0.00000 -0.00150 -0.00150 2.03865 R17 2.03744 -0.00009 0.00001 -0.00254 -0.00253 2.03491 R18 2.94713 0.00070 -0.00002 0.00784 0.00782 2.95495 R19 2.05297 -0.00063 0.00000 -0.00249 -0.00249 2.05048 R20 2.06140 -0.00013 0.00001 -0.00395 -0.00394 2.05746 R21 2.97835 -0.00077 -0.00000 -0.00220 -0.00220 2.97614 R22 2.80088 0.00009 -0.00000 0.00061 0.00061 2.80149 R23 2.64419 0.00097 0.00002 -0.00254 -0.00263 2.64156 R24 2.64211 -0.00096 -0.00002 0.00245 0.00258 2.64469 R25 2.61903 -0.00028 0.00001 -0.00423 -0.00445 2.61457 R26 2.04356 -0.00022 0.00001 -0.00326 -0.00325 2.04031 R27 2.64004 -0.00175 -0.00001 -0.00276 -0.00290 2.63715 R28 2.60684 0.00360 -0.00009 0.02845 0.02846 2.63530 R29 2.05343 0.00013 0.00001 -0.00085 -0.00085 2.05258 R30 2.57455 0.00183 -0.00003 0.01095 0.01115 2.58570 R31 2.61119 -0.00055 0.00004 -0.01147 -0.01143 2.59976 R32 2.04666 0.00064 -0.00000 0.00217 0.00217 2.04882 R33 2.65162 0.00249 -0.00007 0.02231 0.02225 2.67387 R34 2.03935 0.00005 0.00001 -0.00153 -0.00153 2.03782 R35 2.78758 -0.00007 0.00000 -0.00138 -0.00138 2.78620 R36 2.65183 0.00002 -0.00000 0.00112 0.00112 2.65295 R37 2.65351 -0.00036 -0.00001 0.00204 0.00203 2.65554 R38 2.62001 0.00046 0.00001 -0.00046 -0.00046 2.61955 R39 2.04582 -0.00016 0.00002 -0.00509 -0.00508 2.04074 R40 2.65111 -0.00037 -0.00001 0.00062 0.00062 2.65172 R41 2.04555 -0.00007 0.00002 -0.00411 -0.00409 2.04146 R42 2.65186 0.00001 -0.00001 0.00190 0.00190 2.65376 R43 2.70095 0.00026 0.00001 -0.00190 -0.00189 2.69905 R44 2.61876 0.00030 0.00001 -0.00260 -0.00258 2.61617 R45 2.04603 -0.00010 0.00001 -0.00373 -0.00372 2.04232 R46 2.04384 0.00005 0.00001 -0.00306 -0.00305 2.04079 A1 1.54627 0.00100 0.00001 0.00050 0.00047 1.54675 A2 1.91911 0.00043 -0.00001 0.00615 0.00613 1.92524 A3 1.80045 -0.00187 -0.00005 0.00500 0.00494 1.80539 A4 1.79740 -0.00178 -0.00006 0.00636 0.00631 1.80371 A5 1.90546 0.00096 0.00001 0.00183 0.00183 1.90729 A6 2.11536 0.00005 -0.00004 0.00907 0.00901 2.12437 A7 2.26225 -0.00101 0.00003 -0.01074 -0.01073 2.25152 A8 1.96440 0.00058 0.00005 -0.00808 -0.00801 1.95640 A9 1.99753 0.00210 0.00008 -0.00937 -0.00929 1.98824 A10 2.15679 -0.00103 -0.00004 0.00476 0.00472 2.16151 A11 2.12884 -0.00107 -0.00004 0.00459 0.00455 2.13339 A12 1.92393 0.00060 0.00003 -0.00381 -0.00379 1.92014 A13 2.21553 -0.00053 -0.00003 0.00510 0.00505 2.22058 A14 2.14373 -0.00006 0.00001 -0.00131 -0.00132 2.14240 A15 1.97191 -0.00020 0.00004 -0.01051 -0.01050 1.96141 A16 1.87712 0.00017 -0.00001 0.00675 0.00677 1.88390 A17 1.90378 -0.00032 0.00001 -0.00873 -0.00876 1.89502 A18 1.92544 0.00029 -0.00001 0.00850 0.00849 1.93393 A19 1.87970 -0.00001 -0.00002 0.00181 0.00169 1.88139 A20 1.90519 0.00007 -0.00000 0.00227 0.00226 1.90745 A21 1.82808 -0.00153 -0.00001 -0.00205 -0.00217 1.82591 A22 1.95272 0.00068 -0.00005 0.01978 0.01971 1.97243 A23 1.94668 0.00138 -0.00003 0.01640 0.01643 1.96311 A24 1.93975 0.00209 -0.00001 0.01440 0.01395 1.95370 A25 1.92944 -0.00007 0.00008 -0.02437 -0.02426 1.90518 A26 1.86855 -0.00241 0.00002 -0.02343 -0.02343 1.84512 A27 2.09173 0.00203 0.00003 0.00108 0.00078 2.09251 A28 2.13469 -0.00118 -0.00007 0.01135 0.01094 2.14563 A29 2.05567 -0.00082 0.00003 -0.01044 -0.01063 2.04504 A30 2.07990 -0.00043 0.00004 -0.01385 -0.01418 2.06572 A31 2.13598 0.00087 0.00001 0.00389 0.00395 2.13993 A32 2.06597 -0.00045 -0.00006 0.01115 0.01116 2.07713 A33 2.06004 -0.00034 0.00004 -0.00981 -0.00967 2.05037 A34 2.08900 -0.00049 -0.00001 -0.00021 -0.00012 2.08888 A35 2.13347 0.00082 -0.00003 0.01071 0.01030 2.14377 A36 2.05251 0.00180 -0.00010 0.03385 0.03372 2.08623 A37 2.08021 -0.00102 0.00006 -0.01903 -0.01906 2.06116 A38 2.14932 -0.00078 0.00004 -0.01390 -0.01394 2.13539 A39 2.10936 -0.00460 0.00024 -0.07598 -0.07515 2.03421 A40 2.06036 -0.00222 0.00007 -0.02550 -0.02604 2.03432 A41 2.09006 -0.00099 0.00011 -0.02996 -0.03046 2.05961 A42 2.13172 0.00326 -0.00018 0.05768 0.05753 2.18925 A43 2.23985 0.00104 0.00000 0.00478 0.00478 2.24463 A44 2.04307 -0.00114 0.00000 -0.00676 -0.00676 2.03631 A45 2.00026 0.00011 -0.00000 0.00197 0.00197 2.00222 A46 1.96338 -0.00094 -0.00004 0.00681 0.00674 1.97012 A47 2.19338 0.00058 0.00000 0.00137 0.00136 2.19474 A48 2.12535 0.00035 0.00004 -0.00866 -0.00863 2.11672 A49 1.95505 0.00001 -0.00003 0.00669 0.00662 1.96167 A50 2.09401 0.00015 0.00002 -0.00428 -0.00429 2.08972 A51 2.23397 -0.00016 0.00001 -0.00214 -0.00217 2.23179 A52 1.99547 -0.00065 0.00001 -0.00572 -0.00569 1.98978 A53 2.10126 0.00080 -0.00004 0.01227 0.01222 2.11348 A54 2.18643 -0.00016 0.00002 -0.00653 -0.00652 2.17992 A55 2.11803 0.00018 0.00004 -0.01001 -0.00996 2.10807 A56 2.08871 -0.00029 -0.00001 0.00189 0.00188 2.09059 A57 2.07644 0.00011 -0.00003 0.00812 0.00808 2.08453 A58 2.10751 -0.00007 0.00002 -0.00485 -0.00484 2.10268 A59 2.10779 0.00009 -0.00002 0.00495 0.00493 2.11272 A60 2.06784 -0.00002 -0.00000 -0.00007 -0.00007 2.06777 A61 2.09095 -0.00008 0.00002 -0.00513 -0.00511 2.08584 A62 2.09754 0.00008 0.00001 -0.00226 -0.00225 2.09528 A63 2.09470 0.00001 -0.00003 0.00739 0.00736 2.10206 A64 2.09299 0.00013 -0.00004 0.01138 0.01134 2.10434 A65 2.09397 0.00003 0.00002 -0.00422 -0.00421 2.08976 A66 2.09622 -0.00016 0.00003 -0.00716 -0.00714 2.08909 A67 2.09158 -0.00005 0.00003 -0.00765 -0.00761 2.08397 A68 2.09386 -0.00001 -0.00003 0.00754 0.00750 2.10136 A69 2.09775 0.00006 0.00000 0.00011 0.00011 2.09786 A70 2.10689 -0.00004 0.00001 -0.00187 -0.00186 2.10502 A71 2.08282 0.00008 -0.00003 0.00828 0.00824 2.09106 A72 2.09348 -0.00004 0.00003 -0.00641 -0.00638 2.08709 A73 3.14488 -0.00031 -0.00003 -0.01013 -0.01016 3.13472 A74 3.14201 -0.00003 -0.00001 -0.00067 -0.00068 3.14133 D1 -0.01744 0.00040 0.00007 0.00887 0.00899 -0.00845 D2 3.07492 0.00025 0.00010 -0.00249 -0.00241 3.07251 D3 0.01064 -0.00041 -0.00009 -0.00751 -0.00760 0.00304 D4 3.13461 -0.00009 -0.00007 0.00761 0.00753 -3.14105 D5 -2.84249 -0.00080 0.00010 -0.03315 -0.03301 -2.87550 D6 -0.73935 0.00114 0.00006 -0.00633 -0.00644 -0.74579 D7 1.35318 -0.00052 0.00003 -0.01137 -0.01121 1.34197 D8 0.00042 0.00014 0.00002 0.00105 0.00108 0.00151 D9 3.13580 0.00003 0.00001 -0.00206 -0.00205 3.13376 D10 -0.00210 -0.00007 -0.00002 0.00090 0.00087 -0.00123 D11 -3.14128 -0.00003 -0.00005 0.01008 0.01003 -3.13125 D12 -0.00260 0.00010 0.00001 0.00287 0.00291 0.00031 D13 -3.12957 0.00003 0.00004 -0.00810 -0.00814 -3.13771 D14 0.00136 -0.00015 -0.00002 -0.00246 -0.00249 -0.00114 D15 -3.13414 -0.00004 -0.00001 0.00059 0.00058 -3.13356 D16 0.00308 -0.00001 0.00001 -0.00247 -0.00246 0.00062 D17 -3.14080 -0.00005 0.00004 -0.01119 -0.01112 3.13126 D18 3.12843 0.00008 -0.00003 0.00994 0.00986 3.13830 D19 -0.01545 0.00005 0.00001 0.00122 0.00120 -0.01425 D20 1.77583 0.00032 0.00001 0.00950 0.00947 1.78530 D21 -0.35328 -0.00004 0.00001 0.00079 0.00080 -0.35248 D22 -2.41747 -0.00005 0.00001 -0.00094 -0.00089 -2.41835 D23 -1.34784 0.00021 0.00004 -0.00413 -0.00412 -1.35195 D24 2.80625 -0.00015 0.00005 -0.01283 -0.01279 2.79346 D25 0.74206 -0.00016 0.00005 -0.01456 -0.01447 0.72758 D26 0.01963 -0.00026 -0.00004 -0.00790 -0.00793 0.01170 D27 -3.07491 -0.00013 -0.00006 0.00266 0.00260 -3.07231 D28 -0.01164 -0.00006 -0.00003 0.00219 0.00217 -0.00947 D29 3.13762 0.00009 0.00003 0.00037 0.00039 3.13800 D30 1.14863 -0.00029 -0.00008 -0.01728 -0.01739 1.13125 D31 -0.96310 -0.00130 -0.00001 -0.04753 -0.04758 -1.01068 D32 -3.03553 0.00042 -0.00008 -0.01174 -0.01172 -3.04725 D33 -3.03282 0.00000 -0.00008 -0.00974 -0.00987 -3.04269 D34 1.13863 -0.00101 -0.00001 -0.04000 -0.04007 1.09856 D35 -0.93379 0.00071 -0.00008 -0.00420 -0.00421 -0.93800 D36 -0.95505 0.00024 -0.00010 -0.00107 -0.00120 -0.95625 D37 -3.06679 -0.00076 -0.00003 -0.03132 -0.03139 -3.09818 D38 1.14398 0.00095 -0.00010 0.00447 0.00446 1.14844 D39 0.01293 -0.00050 -0.00063 -0.12567 -0.12637 -0.11344 D40 -3.07731 -0.00105 -0.00058 -0.17238 -0.17321 3.03267 D41 2.04970 -0.00064 -0.00068 -0.10641 -0.10685 1.94285 D42 -1.04053 -0.00119 -0.00063 -0.15311 -0.15369 -1.19422 D43 -2.12482 -0.00102 -0.00057 -0.14257 -0.14303 -2.26785 D44 1.06814 -0.00157 -0.00052 -0.18928 -0.18987 0.87826 D45 0.12478 -0.00050 0.00010 -0.03000 -0.02994 0.09484 D46 -3.01993 -0.00045 0.00014 -0.03461 -0.03451 -3.05444 D47 -1.90169 0.00060 0.00008 -0.02229 -0.02193 -1.92363 D48 1.23678 0.00065 0.00012 -0.02691 -0.02650 1.21028 D49 2.26629 -0.00041 0.00003 -0.01094 -0.01116 2.25513 D50 -0.87842 -0.00036 0.00007 -0.01555 -0.01573 -0.89415 D51 -3.12005 0.00001 0.00006 -0.02029 -0.02028 -3.14032 D52 -0.03490 -0.00009 -0.00008 0.00521 0.00508 -0.02982 D53 -0.02752 0.00052 0.00001 0.02495 0.02453 -0.00300 D54 3.05763 0.00043 -0.00013 0.05044 0.04988 3.10751 D55 0.06886 -0.00087 -0.00000 -0.03142 -0.03158 0.03728 D56 -3.12180 0.00020 -0.00004 0.02005 0.01978 -3.10201 D57 -3.02238 -0.00149 0.00005 -0.07752 -0.07752 -3.09991 D58 0.07015 -0.00042 0.00001 -0.02605 -0.02616 0.04399 D59 3.13352 -0.00002 0.00009 -0.02329 -0.02329 3.11023 D60 -0.04776 -0.00013 -0.00003 -0.00310 -0.00337 -0.05113 D61 0.04610 0.00003 0.00022 -0.04757 -0.04752 -0.00142 D62 -3.13518 -0.00008 0.00010 -0.02737 -0.02760 3.12041 D63 -3.10086 -0.00030 -0.00011 0.00656 0.00626 -3.09460 D64 0.09041 -0.00012 0.00003 -0.01313 -0.01316 0.07724 D65 0.08105 -0.00020 0.00001 -0.01375 -0.01387 0.06718 D66 -3.01087 -0.00001 0.00016 -0.03345 -0.03330 -3.04417 D67 -0.03835 0.00026 0.00001 0.01202 0.01206 -0.02629 D68 3.05145 0.00007 -0.00014 0.03248 0.03227 3.08372 D69 3.05485 0.00109 -0.00007 0.06053 0.06026 3.11511 D70 -0.03687 0.00002 -0.00002 0.00803 0.00806 -0.02881 D71 0.04925 0.00032 0.00004 0.00569 0.00570 0.05496 D72 3.13733 0.00012 0.00006 -0.00622 -0.00615 3.13118 D73 -3.08928 0.00027 -0.00000 0.01022 0.01021 -3.07907 D74 -0.00120 0.00007 0.00002 -0.00169 -0.00165 -0.00285 D75 -0.00210 0.00037 0.00008 0.00494 0.00502 0.00292 D76 3.13140 0.00022 0.00003 0.00696 0.00697 3.13837 D77 -3.12431 0.00002 0.00007 -0.01168 -0.01161 -3.13592 D78 0.00919 -0.00013 0.00001 -0.00966 -0.00966 -0.00047 D79 -3.00528 -0.00012 -0.00001 -0.00494 -0.00495 -3.01023 D80 0.13515 -0.00012 -0.00001 -0.00547 -0.00548 0.12967 D81 0.14486 0.00005 0.00005 -0.00699 -0.00695 0.13791 D82 -2.99789 0.00005 0.00005 -0.00752 -0.00748 -3.00537 D83 -3.14004 -0.00002 0.00002 -0.00449 -0.00446 3.13868 D84 0.01148 -0.00003 0.00003 -0.00829 -0.00826 0.00321 D85 0.00270 -0.00002 0.00001 -0.00395 -0.00393 -0.00123 D86 -3.12896 -0.00003 0.00003 -0.00776 -0.00773 -3.13670 D87 3.13936 0.00001 -0.00002 0.00458 0.00456 -3.13926 D88 -0.00031 0.00002 -0.00002 0.00590 0.00589 0.00558 D89 -0.00336 0.00001 -0.00002 0.00404 0.00403 0.00067 D90 3.14015 0.00002 -0.00002 0.00537 0.00536 -3.13768 D91 -0.00045 0.00001 -0.00000 0.00086 0.00086 0.00040 D92 -3.13905 0.00001 0.00000 -0.00022 -0.00022 -3.13927 D93 3.13144 0.00003 -0.00002 0.00461 0.00459 3.13603 D94 -0.00716 0.00002 -0.00001 0.00353 0.00352 -0.00365 D95 -0.00119 0.00000 -0.00001 0.00220 0.00219 0.00100 D96 3.14113 0.00001 -0.00000 0.00078 0.00077 -3.14128 D97 3.13741 0.00001 -0.00001 0.00327 0.00325 3.14066 D98 -0.00345 0.00001 -0.00001 0.00184 0.00183 -0.00162 D99 0.00054 -0.00001 0.00001 -0.00211 -0.00210 -0.00155 D100 3.14142 -0.00001 0.00001 -0.00282 -0.00281 3.13862 D101 3.14140 -0.00002 -0.00000 -0.00068 -0.00068 3.14072 D102 -0.00090 -0.00001 0.00000 -0.00139 -0.00139 -0.00229 D103 0.00176 0.00001 0.00001 -0.00106 -0.00105 0.00071 D104 3.14142 -0.00000 0.00001 -0.00238 -0.00236 3.13906 D105 -3.13912 0.00000 0.00000 -0.00034 -0.00034 -3.13946 D106 0.00054 -0.00001 0.00001 -0.00166 -0.00165 -0.00111 Item Value Threshold Converged? Maximum Force 0.004601 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.664158 0.001800 NO RMS Displacement 0.104757 0.001200 NO Predicted change in Energy=-1.655385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.055677 5.336775 7.704680 2 9 0 -0.235782 7.502392 1.253823 3 9 0 2.673314 10.169146 5.025223 4 8 0 2.660097 5.892343 4.993111 5 1 0 1.723350 5.684331 4.893395 6 7 0 5.337497 6.010018 1.715602 7 7 0 5.001572 8.077440 2.540710 8 7 0 4.776163 7.140142 3.505725 9 7 0 1.838317 7.739343 8.719558 10 7 0 0.069922 9.130070 15.996986 11 6 0 5.334139 7.355386 1.486242 12 6 0 4.982161 5.913555 2.990748 13 6 0 4.373674 7.511224 4.852366 14 6 0 2.844555 7.294955 5.097634 15 6 0 1.963948 8.109474 4.077132 16 6 0 1.219530 7.434331 3.105527 17 6 0 0.458236 8.181379 2.224264 18 6 0 0.356351 9.570974 2.302456 19 6 0 1.106291 10.262779 3.253105 20 6 0 1.886569 9.506819 4.084922 21 6 0 2.488713 7.814983 6.439537 22 6 0 2.121528 7.111322 7.563229 23 6 0 1.662137 5.520859 9.323290 24 6 0 1.587444 6.880257 9.708704 25 6 0 1.258318 7.355685 11.064979 26 6 0 1.149695 6.454215 12.135693 27 6 0 0.843327 6.908617 13.408966 28 6 0 0.640897 8.280553 13.623143 29 6 0 0.745031 9.192357 12.560199 30 6 0 1.052162 8.726890 11.293064 31 6 0 0.325384 8.754045 14.933192 32 1 0 5.586564 7.803898 0.538116 33 1 0 4.873285 5.012583 3.570364 34 1 0 1.238724 6.359959 3.000270 35 1 0 -0.334246 10.071878 1.630176 36 1 0 2.524250 8.890741 6.569731 37 1 0 1.497131 4.648993 9.936068 38 1 0 1.307245 5.395724 11.990813 39 1 0 0.763545 6.209140 14.228358 40 1 0 0.585870 10.248110 12.727729 41 1 0 1.130648 9.425267 10.473077 42 1 0 4.645911 8.549951 5.008273 43 1 0 4.915856 6.887098 5.560820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.180127 0.000000 3 F 5.559925 5.458742 0.000000 4 O 2.833122 4.996063 4.276944 0.000000 5 H 2.852114 4.515532 4.586216 0.964731 0.000000 6 N 6.862408 5.788079 5.945570 4.233720 4.823536 7 N 6.546459 5.423710 3.996101 4.033786 4.691357 8 N 5.318308 5.506530 3.988196 2.871769 3.655773 9 N 2.617166 7.752112 4.499919 4.239474 4.344631 10 N 9.332451 14.835890 11.324173 11.759130 11.742941 11 C 7.313827 5.576706 5.246106 4.646410 5.238217 12 C 5.578363 5.724355 5.251659 3.066250 3.780537 13 C 4.270484 5.847792 3.160009 2.361553 3.219229 14 C 3.354621 4.930150 2.880198 1.418545 1.973049 15 C 4.566769 3.630211 2.375779 2.497862 2.570115 16 C 5.123582 2.356134 3.643890 2.831243 2.552021 17 C 6.377973 1.372748 4.086950 4.213597 3.867819 18 C 7.071080 2.393592 3.624857 5.106780 4.866996 19 C 6.706964 3.663062 2.367431 4.954054 4.902398 20 C 5.524537 4.066598 1.393489 3.806257 3.910459 21 C 2.815958 5.866192 2.752534 2.412067 2.741535 22 C 1.781393 6.746736 4.012010 2.895077 3.053336 23 C 1.675906 8.523196 6.411118 4.459190 4.433333 24 C 2.572488 8.671575 5.825023 4.935927 4.963457 25 C 4.000424 9.925353 6.811492 6.401089 6.410782 26 C 4.658685 11.019678 8.165837 7.322123 7.305661 27 C 6.039815 12.217387 9.179709 8.669492 8.648021 28 C 6.759855 12.424740 9.034474 9.179224 9.171727 29 C 6.337142 11.473975 7.838893 8.474573 8.487828 30 C 5.037502 10.195320 6.632802 7.092920 7.117824 31 C 8.180650 13.747970 10.280230 10.604029 10.591269 32 H 8.361429 5.873913 5.849406 5.662617 6.195598 33 H 5.013640 6.137432 5.791945 2.774237 3.481917 34 H 4.883214 2.555269 4.546250 2.492064 2.067669 35 H 8.064274 2.598767 4.536653 6.143609 5.842334 36 H 3.760099 6.148509 2.010483 3.390365 3.705753 37 H 2.400857 9.301949 7.481436 5.227928 5.152830 38 H 4.351387 11.049975 8.554013 7.144555 7.115461 39 H 6.707384 13.077068 10.199341 9.433295 9.398840 40 H 7.177226 11.826436 7.980743 9.115890 9.137764 41 H 5.023491 9.516261 5.710717 6.697073 6.743793 42 H 4.929951 6.246935 2.552101 3.317615 4.094672 43 H 3.896185 6.743009 4.010947 2.529877 3.476233 6 7 8 9 10 6 N 0.000000 7 N 2.251196 0.000000 8 N 2.190163 1.364034 0.000000 9 N 8.018119 6.949724 6.014486 0.000000 10 N 15.538339 14.370127 13.495930 7.617236 0.000000 11 C 1.364782 1.320555 2.106176 8.042951 15.537798 12 C 1.327240 2.210274 1.346162 6.785022 14.270189 13 C 3.608581 2.461424 1.453664 4.629823 12.055933 14 C 4.393627 3.435529 2.507838 3.785279 11.395706 15 C 4.622269 3.404229 3.028970 4.658852 12.112468 16 C 4.573643 3.877686 3.591148 5.656261 13.053232 17 C 5.364768 4.555529 4.622857 6.654988 13.810817 18 C 6.151148 4.885231 5.185704 6.835956 13.704619 19 C 6.192980 4.522878 4.825208 6.065122 12.836027 20 C 5.454374 3.759117 3.779733 4.960459 12.055680 21 C 5.804225 4.645879 3.780885 2.372179 9.946096 22 C 6.763879 5.869730 4.848840 1.346001 8.911380 23 C 8.463124 7.980685 6.794359 2.305906 7.752403 24 C 8.871860 8.029300 6.979428 1.333932 6.848870 25 C 10.288896 9.337882 8.340505 2.446342 5.374515 26 C 11.238918 10.465921 9.386059 3.714260 4.820342 27 C 12.559451 11.695133 10.658095 4.865250 3.497264 28 C 13.000112 11.911215 10.989227 5.076599 2.585116 29 C 12.199315 10.943095 10.121517 4.249357 3.503022 30 C 10.838508 9.624101 8.776594 2.866395 4.822264 31 C 14.399849 13.262660 12.369362 6.475170 1.156855 32 H 2.160211 2.104144 3.147065 8.999418 16.467202 33 H 2.156504 3.235737 2.130755 6.569662 13.944423 34 H 4.309614 4.161726 3.657546 5.913752 13.339949 35 H 6.976723 5.768691 6.182963 7.773036 14.403319 36 H 6.306781 4.799124 4.186149 2.533374 9.744442 37 H 9.174795 8.872806 7.635915 3.338648 7.671486 38 H 11.054422 10.494956 9.331298 4.059026 5.614777 39 H 13.324029 12.571895 11.486633 5.817519 3.484392 40 H 12.720312 11.313072 10.595442 4.891622 3.493459 41 H 10.298294 8.928781 8.188746 2.533369 5.632570 42 H 4.215594 2.537445 2.064504 4.723697 11.917551 43 H 3.966453 3.247357 2.075322 4.491681 11.722950 11 12 13 14 15 11 C 0.000000 12 C 2.113363 0.000000 13 C 3.503936 2.527532 0.000000 14 C 4.386779 3.304027 1.563693 0.000000 15 C 4.317354 3.887403 2.601091 1.574908 0.000000 16 C 4.422480 4.059967 3.606382 2.574611 1.397853 17 C 5.000138 5.118245 4.763054 3.838818 2.388610 18 C 5.509393 5.937052 5.184930 4.380005 2.805321 19 C 5.426734 5.831548 4.561194 3.902798 2.459943 20 C 4.823644 4.867387 3.279797 2.614511 1.399508 21 C 5.730865 4.661208 2.482834 1.482483 2.437839 22 C 6.878241 5.524983 3.546951 2.575975 3.629602 23 C 8.846944 7.160856 5.594922 4.733044 5.857832 24 C 9.048334 7.588778 5.634290 4.797319 5.776446 25 C 10.409828 9.007772 6.951705 6.174872 7.063719 26 C 11.477477 9.930263 8.034809 7.287912 8.267000 27 C 12.748269 11.254304 9.275878 8.557595 9.475283 28 C 13.045567 11.725914 9.563055 8.860689 9.638779 29 C 12.127114 10.967141 8.683545 7.981103 8.638334 30 C 10.788425 9.606674 7.347985 6.606547 7.299468 31 C 14.417501 13.129201 10.934181 10.257357 10.997928 32 H 1.078807 3.155012 4.491048 5.344795 5.073594 33 H 3.169333 1.076828 2.852428 3.414311 4.279228 34 H 4.478346 3.769972 3.818846 2.802114 2.178620 35 H 6.287339 6.885273 6.253316 5.462539 3.888485 36 H 6.007882 5.264417 2.876244 2.194584 2.671585 37 H 9.666786 7.872866 6.504683 5.676893 6.820556 38 H 11.419377 9.735211 8.052066 7.313435 8.391785 39 H 13.585497 12.006997 10.131026 9.427604 10.397098 40 H 12.541330 11.529291 9.157476 8.487705 9.016967 41 H 10.134937 9.118745 6.765588 6.030846 6.582843 42 H 3.782241 3.336773 1.085069 2.197245 2.872973 43 H 4.122674 2.749081 1.088761 2.161290 3.522683 16 17 18 19 20 16 C 0.000000 17 C 1.383573 0.000000 18 C 2.440337 1.395518 0.000000 19 C 2.834559 2.410543 1.394538 0.000000 20 C 2.387334 2.694248 2.350078 1.368294 0.000000 21 C 3.587666 4.693145 4.974526 4.249252 2.961267 22 C 4.559500 5.693514 6.069717 5.435030 4.229921 23 C 6.520572 7.676192 8.209788 7.722818 6.586255 24 C 6.636589 7.680161 7.975466 7.303952 6.214115 25 C 7.959936 8.915164 9.083108 8.336647 7.330981 26 C 9.083469 10.084524 10.345826 9.664751 8.641544 27 C 10.323700 11.263471 11.431529 10.698648 9.735339 28 C 10.567458 11.400774 11.397548 10.568041 9.697066 29 C 9.628428 10.389219 10.272084 9.375409 8.557588 30 C 8.290627 9.104585 9.056912 8.185525 7.298071 31 C 11.934606 12.722517 12.657165 11.802988 10.985852 32 H 5.079288 5.411593 5.795738 5.787064 5.400902 33 H 4.408045 5.598742 6.541346 6.469579 5.420646 34 H 1.079686 2.128126 3.402374 3.913243 3.391003 35 H 3.398166 2.134234 1.086181 2.178414 3.358137 36 H 3.977956 4.863609 4.834473 3.859158 2.638269 37 H 7.381834 8.545700 9.154196 8.736667 7.614858 38 H 9.116575 10.191475 10.592506 10.003807 8.929717 39 H 11.199393 12.168863 12.397374 11.704941 10.724979 40 H 10.045181 10.705627 10.449761 9.488917 8.771514 41 H 7.632334 8.369129 8.208521 7.268426 6.433242 42 H 4.074941 5.042141 5.173419 4.306194 3.063029 43 H 4.471102 5.716480 6.213631 5.588699 4.268231 21 22 23 24 25 21 C 0.000000 22 C 1.375735 0.000000 23 C 3.776542 2.416285 0.000000 24 C 3.517592 2.222994 1.414951 0.000000 25 C 4.808278 3.614845 2.561862 1.474394 0.000000 26 C 6.007566 4.720559 3.007217 2.502681 1.403879 27 C 7.218154 5.987282 4.391932 3.774448 2.422058 28 C 7.432050 6.346805 5.210333 4.263755 2.789407 29 C 6.511535 5.585263 4.979814 3.766495 2.423325 30 C 5.143149 4.203008 3.811917 2.491340 1.405249 31 C 8.814988 7.761510 6.611460 5.692025 4.217683 32 H 6.665101 7.863736 9.889018 10.047176 11.390762 33 H 4.666024 5.283923 6.608024 7.208618 8.644500 34 H 3.938035 4.707916 6.392492 6.737610 8.125970 35 H 6.016030 7.070844 9.158675 8.896176 9.946330 36 H 1.084191 2.077391 4.436377 3.843541 4.915917 37 H 4.820006 3.476105 1.078367 2.244636 2.942390 38 H 6.169712 4.817659 2.693935 2.736855 2.168182 39 H 8.137609 6.861633 5.033973 4.642896 3.400931 40 H 7.005875 6.234561 5.924142 4.632504 3.403387 41 H 4.550473 3.847519 4.104740 2.696294 2.156343 42 H 2.691134 3.869103 6.057861 5.851167 7.041715 43 H 2.743016 3.445023 5.158438 5.318206 6.625174 26 27 28 29 30 26 C 0.000000 27 C 1.386207 0.000000 28 C 2.409750 1.403232 0.000000 29 C 2.800246 2.438347 1.404307 0.000000 30 C 2.425817 2.797637 2.407825 1.384420 0.000000 31 C 3.714123 2.448905 1.428276 2.449351 3.712072 32 H 12.490445 13.746222 13.996597 13.034521 11.708186 33 H 9.450306 10.799704 11.386444 10.739186 9.382812 34 H 9.136342 10.430643 10.811637 9.982907 8.625984 35 H 11.209614 12.252869 12.165155 11.018339 9.854062 36 H 6.229446 7.316384 7.325979 6.256381 4.950128 37 H 2.866686 4.194566 5.245559 5.300365 4.320727 38 H 1.079914 2.124905 3.380940 3.880039 3.413003 39 H 2.142060 1.080294 2.161500 3.417994 3.877927 40 H 3.880985 3.417980 2.162423 1.080747 2.142382 41 H 3.404673 3.877567 3.387202 2.135187 1.079939 42 H 8.210709 9.366177 9.504141 8.524150 7.241888 43 H 7.589487 8.841909 9.231362 8.467662 7.153432 31 32 33 34 35 31 C 0.000000 32 H 15.355813 0.000000 33 H 12.798274 4.182670 0.000000 34 H 12.204936 5.201046 3.917966 0.000000 35 H 13.384395 6.433686 7.515262 4.257903 0.000000 36 H 8.648768 6.851231 5.436385 4.560535 5.827974 37 H 6.572343 10.723730 7.214763 7.148389 10.087094 38 H 4.571648 12.460985 9.152454 9.042362 11.484934 39 H 2.676812 14.602311 11.485406 11.239150 13.222711 40 H 2.676593 13.400290 11.386396 10.496066 11.137027 41 H 4.581661 11.008518 9.007028 8.077787 8.986708 42 H 10.826478 4.628577 3.825213 4.520737 6.207235 43 H 10.601853 5.149555 2.734508 4.511716 7.290840 36 37 38 39 40 36 H 0.000000 37 H 5.511772 0.000000 38 H 6.563870 2.194457 0.000000 39 H 8.303351 4.625577 2.442102 0.000000 40 H 6.597023 6.322490 4.960754 4.312394 0.000000 41 H 4.178990 4.820320 4.309515 4.957860 2.461160 42 H 2.656263 7.029613 8.357733 10.274343 8.885814 43 H 3.279065 5.986618 7.522705 9.634705 9.022736 41 42 43 41 H 0.000000 42 H 6.556473 0.000000 43 H 6.700774 1.772924 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): 0.3079983 0.0583699 0.0548813 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 2789.1178229519 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.19D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.34D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.016919 0.003616 -0.000421 Rot= 0.999999 -0.000459 -0.000068 -0.001205 Ang= -0.15 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 969 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3264 1113. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1755.12548491 A.U. after 19 cycles NFock= 19 Conv=0.55D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000968616 -0.000118377 -0.002625433 2 9 -0.000065095 0.002131679 0.002543363 3 9 0.004979234 0.003542718 -0.002142994 4 8 -0.000517971 0.001876519 0.000174232 5 1 -0.001522040 0.000002425 -0.001283583 6 7 0.000077337 -0.003470970 0.000948304 7 7 -0.001075974 0.005099040 0.002059415 8 7 0.000716280 0.003941882 -0.000949643 9 7 -0.000996409 -0.002695589 0.001720375 10 7 0.000414861 -0.000323185 -0.001809807 11 6 -0.002136541 -0.005141723 0.008154221 12 6 0.002623048 0.000969117 -0.007360114 13 6 -0.001326304 -0.000630589 -0.004285302 14 6 0.000733651 0.004921549 -0.000177391 15 6 0.000202925 0.000541485 0.001989186 16 6 -0.000068511 -0.000433324 0.000330305 17 6 -0.000158679 0.001731121 -0.003060976 18 6 0.000925177 -0.001860999 -0.001662935 19 6 -0.001595650 -0.005034924 -0.001754647 20 6 -0.001296315 -0.001025868 0.001653797 21 6 -0.000363912 -0.002138476 0.003666461 22 6 0.001849480 0.002467505 -0.004060591 23 6 -0.001131273 0.000080508 0.004301217 24 6 -0.000136251 -0.000177530 0.001312518 25 6 0.000147483 -0.000953485 -0.000824133 26 6 -0.000505447 0.003077357 -0.000111232 27 6 0.000111577 0.002191587 -0.001758189 28 6 -0.000334113 0.000669430 0.001129913 29 6 0.000280848 -0.003499082 0.000327086 30 6 0.000372277 -0.001834843 -0.000311313 31 6 -0.000753098 0.000381098 0.003434921 32 1 -0.000116955 0.000085041 -0.000116544 33 1 -0.000186622 -0.001164190 -0.000608853 34 1 0.000902178 -0.001071837 -0.000616720 35 1 -0.000731298 0.000503285 -0.000343826 36 1 -0.000234525 -0.002527900 0.000292702 37 1 -0.000513832 -0.000207088 0.000934909 38 1 0.000391319 -0.001315791 -0.000342250 39 1 -0.000245280 -0.000201638 0.001491584 40 1 -0.000246240 0.000903565 0.000798527 41 1 0.000397401 0.000072092 -0.001548956 42 1 -0.000280169 0.001143461 -0.000404577 43 1 0.000444813 -0.000505056 0.000896972 ------------------------------------------------------------------- Cartesian Forces: Max 0.008154221 RMS 0.002063478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008680522 RMS 0.002078894 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= 1.53D-03 DEPred=-1.66D-03 R=-9.25D-01 Trust test=-9.25D-01 RLast= 4.41D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00771 0.01002 0.01076 0.01090 Eigenvalues --- 0.01363 0.01409 0.01475 0.01512 0.01608 Eigenvalues --- 0.01690 0.01700 0.01758 0.01772 0.01904 Eigenvalues --- 0.01975 0.02048 0.02055 0.02095 0.02114 Eigenvalues --- 0.02121 0.02155 0.02156 0.02162 0.02177 Eigenvalues --- 0.02188 0.02191 0.02212 0.02213 0.02265 Eigenvalues --- 0.02283 0.02320 0.02413 0.02440 0.02481 Eigenvalues --- 0.02519 0.03161 0.04329 0.05439 0.06608 Eigenvalues --- 0.06771 0.07390 0.09415 0.12047 0.12844 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16072 Eigenvalues --- 0.16115 0.17105 0.19761 0.22002 0.22058 Eigenvalues --- 0.22132 0.22973 0.23494 0.23552 0.23704 Eigenvalues --- 0.23787 0.24073 0.24562 0.24966 0.24995 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25554 0.26469 0.26970 0.27489 0.30188 Eigenvalues --- 0.33456 0.34567 0.34666 0.35090 0.35172 Eigenvalues --- 0.35260 0.35511 0.35540 0.35567 0.35703 Eigenvalues --- 0.35720 0.35983 0.36018 0.36066 0.36138 Eigenvalues --- 0.38625 0.40994 0.41263 0.41407 0.42226 Eigenvalues --- 0.42550 0.42813 0.43963 0.45153 0.45234 Eigenvalues --- 0.45939 0.46387 0.46524 0.46577 0.47446 Eigenvalues --- 0.47954 0.48529 0.50095 0.50470 0.51937 Eigenvalues --- 0.52737 0.53448 0.53982 0.54244 0.55086 Eigenvalues --- 0.59006 0.62441 1.30756 RFO step: Lambda=-6.12023390D-04 EMin= 2.29650962D-03 Quartic linear search produced a step of -0.66057. Iteration 1 RMS(Cart)= 0.07290105 RMS(Int)= 0.00272004 Iteration 2 RMS(Cart)= 0.00407228 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00001249 RMS(Int)= 0.00005374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36634 0.00146 0.00970 -0.00370 0.00601 3.37236 R2 3.16700 0.00502 0.02473 -0.00801 0.01671 3.18372 R3 2.59412 -0.00282 -0.01481 0.00636 -0.00845 2.58566 R4 2.63331 0.00305 -0.01806 0.01291 -0.00516 2.62815 R5 1.82308 0.00161 0.00120 0.00016 0.00137 1.82444 R6 2.68066 -0.00151 0.00587 -0.00572 0.00015 2.68082 R7 2.57906 -0.00082 -0.00076 -0.00069 -0.00144 2.57763 R8 2.50812 -0.00639 -0.00727 -0.00175 -0.00903 2.49910 R9 2.57765 -0.00387 -0.00029 -0.00425 -0.00454 2.57311 R10 2.49549 0.00019 -0.00086 0.00065 -0.00020 2.49529 R11 2.54388 0.00424 0.00656 0.00064 0.00718 2.55106 R12 2.74703 -0.00208 -0.00595 0.00124 -0.00471 2.74232 R13 2.54357 0.00228 -0.00519 0.00540 0.00022 2.54379 R14 2.52077 0.00155 0.00954 -0.00409 0.00545 2.52622 R15 2.18614 -0.00186 -0.00100 -0.00013 -0.00113 2.18501 R16 2.03865 0.00011 0.00099 -0.00067 0.00032 2.03897 R17 2.03491 0.00067 0.00167 -0.00007 0.00160 2.03651 R18 2.95495 -0.00092 -0.00517 0.00222 -0.00295 2.95200 R19 2.05048 0.00097 0.00164 -0.00079 0.00085 2.05134 R20 2.05746 0.00110 0.00260 -0.00000 0.00260 2.06006 R21 2.97614 -0.00026 0.00145 -0.00280 -0.00135 2.97480 R22 2.80149 0.00343 -0.00040 0.00368 0.00328 2.80477 R23 2.64156 0.00243 0.00173 0.00264 0.00444 2.64600 R24 2.64469 0.00047 -0.00170 -0.00026 -0.00199 2.64270 R25 2.61457 0.00117 0.00294 -0.00077 0.00226 2.61683 R26 2.04031 0.00115 0.00215 -0.00000 0.00214 2.04245 R27 2.63715 -0.00453 0.00191 -0.00670 -0.00477 2.63238 R28 2.63530 -0.00143 -0.01880 0.00977 -0.00909 2.62620 R29 2.05258 0.00091 0.00056 0.00095 0.00151 2.05409 R30 2.58570 0.00099 -0.00737 0.00551 -0.00194 2.58376 R31 2.59976 0.00240 0.00755 -0.00146 0.00608 2.60585 R32 2.04882 -0.00248 -0.00143 -0.00070 -0.00213 2.04669 R33 2.67387 -0.00106 -0.01470 0.00744 -0.00727 2.66660 R34 2.03782 0.00078 0.00101 0.00051 0.00152 2.03933 R35 2.78620 0.00017 0.00091 -0.00026 0.00065 2.78685 R36 2.65295 -0.00050 -0.00074 -0.00010 -0.00084 2.65211 R37 2.65554 -0.00187 -0.00134 -0.00151 -0.00285 2.65269 R38 2.61955 0.00154 0.00030 0.00164 0.00194 2.62149 R39 2.04074 0.00139 0.00335 -0.00004 0.00331 2.04405 R40 2.65172 -0.00136 -0.00041 -0.00144 -0.00185 2.64988 R41 2.04146 0.00128 0.00270 0.00023 0.00293 2.04439 R42 2.65376 -0.00079 -0.00125 -0.00020 -0.00145 2.65231 R43 2.69905 0.00159 0.00125 0.00134 0.00259 2.70164 R44 2.61617 0.00199 0.00171 0.00128 0.00298 2.61916 R45 2.04232 0.00105 0.00245 0.00002 0.00247 2.04479 R46 2.04079 0.00125 0.00202 0.00065 0.00267 2.04345 A1 1.54675 0.00232 -0.00031 0.00580 0.00542 1.55217 A2 1.92524 -0.00052 -0.00405 0.00200 -0.00205 1.92319 A3 1.80539 -0.00401 -0.00327 -0.01050 -0.01376 1.79163 A4 1.80371 -0.00535 -0.00417 -0.01096 -0.01512 1.78859 A5 1.90729 0.00145 -0.00121 0.00498 0.00377 1.91106 A6 2.12437 -0.00278 -0.00595 -0.00176 -0.00769 2.11668 A7 2.25152 0.00134 0.00709 -0.00321 0.00391 2.25543 A8 1.95640 0.00378 0.00529 0.00540 0.01066 1.96705 A9 1.98824 0.00629 0.00614 0.01324 0.01939 2.00764 A10 2.16151 -0.00310 -0.00312 -0.00642 -0.00955 2.15197 A11 2.13339 -0.00319 -0.00300 -0.00685 -0.00985 2.12353 A12 1.92014 0.00162 0.00250 0.00322 0.00571 1.92585 A13 2.22058 -0.00190 -0.00334 -0.00420 -0.00753 2.21305 A14 2.14240 0.00028 0.00087 0.00098 0.00187 2.14427 A15 1.96141 0.00149 0.00693 -0.00096 0.00599 1.96740 A16 1.88390 -0.00079 -0.00447 0.00060 -0.00389 1.88000 A17 1.89502 0.00001 0.00578 -0.00391 0.00189 1.89691 A18 1.93393 -0.00089 -0.00561 0.00167 -0.00394 1.93000 A19 1.88139 -0.00019 -0.00112 -0.00004 -0.00110 1.88029 A20 1.90745 0.00040 -0.00149 0.00264 0.00115 1.90859 A21 1.82591 0.00393 0.00143 -0.00219 -0.00070 1.82521 A22 1.97243 -0.00367 -0.01302 -0.00440 -0.01737 1.95506 A23 1.96311 -0.00420 -0.01085 -0.00246 -0.01327 1.94984 A24 1.95370 -0.00383 -0.00922 0.00626 -0.00294 1.95076 A25 1.90518 -0.00014 0.01603 -0.00171 0.01422 1.91940 A26 1.84512 0.00754 0.01548 0.00451 0.01990 1.86502 A27 2.09251 -0.00740 -0.00051 -0.00469 -0.00515 2.08735 A28 2.14563 0.00868 -0.00723 0.01063 0.00344 2.14907 A29 2.04504 -0.00128 0.00702 -0.00593 0.00130 2.04633 A30 2.06572 0.00185 0.00937 -0.00216 0.00746 2.07318 A31 2.13993 -0.00108 -0.00261 0.00283 0.00016 2.14009 A32 2.07713 -0.00077 -0.00737 -0.00049 -0.00793 2.06920 A33 2.05037 0.00137 0.00639 -0.00068 0.00559 2.05596 A34 2.08888 -0.00118 0.00008 -0.00252 -0.00255 2.08633 A35 2.14377 -0.00021 -0.00680 0.00306 -0.00362 2.14015 A36 2.08623 -0.00160 -0.02227 0.00966 -0.01261 2.07362 A37 2.06116 0.00093 0.01259 -0.00559 0.00702 2.06817 A38 2.13539 0.00067 0.00921 -0.00407 0.00516 2.14055 A39 2.03421 0.00490 0.04964 -0.02074 0.02874 2.06296 A40 2.03432 0.00462 0.01720 -0.00574 0.01133 2.04565 A41 2.05961 -0.00093 0.02012 -0.01088 0.00911 2.06871 A42 2.18925 -0.00368 -0.03800 0.01666 -0.02156 2.16769 A43 2.24463 -0.00184 -0.00316 0.00133 -0.00182 2.24280 A44 2.03631 0.00155 0.00447 -0.00287 0.00159 2.03790 A45 2.00222 0.00029 -0.00130 0.00154 0.00024 2.00247 A46 1.97012 -0.00410 -0.00445 -0.00640 -0.01086 1.95926 A47 2.19474 0.00125 -0.00090 0.00336 0.00248 2.19722 A48 2.11672 0.00286 0.00570 0.00286 0.00859 2.12531 A49 1.96167 -0.00157 -0.00438 -0.00117 -0.00558 1.95610 A50 2.08972 0.00151 0.00284 0.00254 0.00542 2.09514 A51 2.23179 0.00006 0.00144 -0.00133 0.00015 2.23194 A52 1.98978 -0.00043 0.00376 -0.00347 0.00023 1.99001 A53 2.11348 -0.00077 -0.00807 0.00364 -0.00443 2.10905 A54 2.17992 0.00119 0.00430 -0.00023 0.00408 2.18399 A55 2.10807 0.00302 0.00658 0.00250 0.00907 2.11714 A56 2.09059 -0.00150 -0.00124 -0.00239 -0.00363 2.08696 A57 2.08453 -0.00152 -0.00534 -0.00011 -0.00545 2.07908 A58 2.10268 0.00092 0.00319 0.00010 0.00329 2.10597 A59 2.11272 -0.00066 -0.00326 0.00029 -0.00296 2.10975 A60 2.06777 -0.00027 0.00004 -0.00039 -0.00034 2.06743 A61 2.08584 0.00098 0.00337 0.00007 0.00345 2.08929 A62 2.09528 0.00036 0.00149 0.00087 0.00235 2.09764 A63 2.10206 -0.00134 -0.00486 -0.00094 -0.00580 2.09626 A64 2.10434 -0.00227 -0.00749 -0.00043 -0.00792 2.09641 A65 2.08976 0.00081 0.00278 0.00033 0.00311 2.09287 A66 2.08909 0.00146 0.00471 0.00010 0.00482 2.09390 A67 2.08397 0.00159 0.00503 0.00053 0.00556 2.08953 A68 2.10136 -0.00146 -0.00496 -0.00101 -0.00596 2.09540 A69 2.09786 -0.00013 -0.00007 0.00047 0.00040 2.09826 A70 2.10502 0.00029 0.00123 -0.00017 0.00107 2.10609 A71 2.09106 -0.00116 -0.00545 -0.00025 -0.00569 2.08537 A72 2.08709 0.00087 0.00422 0.00041 0.00463 2.09172 A73 3.13472 0.00066 0.00671 -0.00193 0.00478 3.13950 A74 3.14133 0.00003 0.00045 -0.00090 -0.00045 3.14088 D1 -0.00845 0.00011 -0.00594 0.02260 0.01662 0.00817 D2 3.07251 0.00043 0.00159 0.01923 0.02080 3.09331 D3 0.00304 -0.00012 0.00502 -0.02354 -0.01858 -0.01554 D4 -3.14105 -0.00020 -0.00497 -0.00657 -0.01159 3.13055 D5 -2.87550 0.00206 0.02181 0.00482 0.02661 -2.84889 D6 -0.74579 -0.00214 0.00425 0.00854 0.01282 -0.73297 D7 1.34197 0.00201 0.00740 0.00948 0.01687 1.35885 D8 0.00151 0.00006 -0.00072 0.00494 0.00424 0.00574 D9 3.13376 0.00014 0.00135 0.00191 0.00326 3.13702 D10 -0.00123 -0.00004 -0.00057 -0.00202 -0.00257 -0.00380 D11 -3.13125 -0.00030 -0.00662 -0.00206 -0.00865 -3.13991 D12 0.00031 0.00001 -0.00192 0.00407 0.00212 0.00242 D13 -3.13771 0.00010 0.00538 -0.00072 0.00470 -3.13301 D14 -0.00114 -0.00005 0.00165 -0.00563 -0.00399 -0.00513 D15 -3.13356 -0.00013 -0.00038 -0.00265 -0.00304 -3.13659 D16 0.00062 0.00002 0.00163 -0.00127 0.00036 0.00097 D17 3.13126 0.00025 0.00735 -0.00127 0.00608 3.13734 D18 3.13830 -0.00008 -0.00651 0.00398 -0.00252 3.13577 D19 -0.01425 0.00014 -0.00079 0.00397 0.00320 -0.01104 D20 1.78530 -0.00065 -0.00626 0.00099 -0.00525 1.78005 D21 -0.35248 0.00007 -0.00053 -0.00091 -0.00144 -0.35391 D22 -2.41835 0.00003 0.00059 -0.00223 -0.00167 -2.42002 D23 -1.35195 -0.00054 0.00272 -0.00484 -0.00210 -1.35406 D24 2.79346 0.00018 0.00845 -0.00674 0.00171 2.79517 D25 0.72758 0.00014 0.00956 -0.00806 0.00148 0.72907 D26 0.01170 -0.00003 0.00524 -0.01494 -0.00974 0.00197 D27 -3.07231 -0.00029 -0.00172 -0.01179 -0.01353 -3.08584 D28 -0.00947 -0.00009 -0.00143 -0.00320 -0.00465 -0.01412 D29 3.13800 0.00008 -0.00026 0.00662 0.00631 -3.13887 D30 1.13125 0.00013 0.01148 -0.02824 -0.01674 1.11450 D31 -1.01068 0.00424 0.03143 -0.02502 0.00643 -1.00425 D32 -3.04725 -0.00268 0.00775 -0.03321 -0.02551 -3.07276 D33 -3.04269 -0.00050 0.00652 -0.02696 -0.02041 -3.06311 D34 1.09856 0.00362 0.02647 -0.02374 0.00276 1.10132 D35 -0.93800 -0.00330 0.00278 -0.03193 -0.02918 -0.96718 D36 -0.95625 -0.00065 0.00079 -0.02279 -0.02199 -0.97824 D37 -3.09818 0.00346 0.02074 -0.01957 0.00118 -3.09699 D38 1.14844 -0.00346 -0.00295 -0.02776 -0.03075 1.11769 D39 -0.11344 0.00127 0.08347 0.00058 0.08403 -0.02941 D40 3.03267 0.00285 0.11442 -0.00273 0.11178 -3.13874 D41 1.94285 0.00116 0.07058 -0.00088 0.06958 2.01243 D42 -1.19422 0.00274 0.10152 -0.00419 0.09732 -1.09690 D43 -2.26785 0.00354 0.09448 0.00323 0.09769 -2.17016 D44 0.87826 0.00512 0.12542 -0.00008 0.12544 1.00370 D45 0.09484 0.00166 0.01978 -0.00618 0.01362 0.10846 D46 -3.05444 0.00161 0.02280 -0.00656 0.01625 -3.03820 D47 -1.92363 -0.00063 0.01449 -0.00099 0.01346 -1.91017 D48 1.21028 -0.00069 0.01751 -0.00137 0.01609 1.22636 D49 2.25513 -0.00032 0.00737 -0.01007 -0.00267 2.25246 D50 -0.89415 -0.00037 0.01039 -0.01046 -0.00004 -0.89419 D51 -3.14032 0.00050 0.01339 0.00246 0.01583 -3.12450 D52 -0.02982 0.00061 -0.00336 0.00914 0.00574 -0.02408 D53 -0.00300 -0.00096 -0.01620 0.00563 -0.01030 -0.01329 D54 3.10751 -0.00085 -0.03295 0.01230 -0.02038 3.08712 D55 0.03728 0.00334 0.02086 0.01300 0.03390 0.07118 D56 -3.10201 -0.00111 -0.01307 -0.00747 -0.02047 -3.12248 D57 -3.09991 0.00489 0.05121 0.00977 0.06105 -3.03886 D58 0.04399 0.00044 0.01728 -0.01070 0.00668 0.05066 D59 3.11023 0.00123 0.01538 0.01132 0.02677 3.13700 D60 -0.05113 0.00050 0.00223 0.00243 0.00477 -0.04636 D61 -0.00142 0.00113 0.03139 0.00483 0.03631 0.03489 D62 3.12041 0.00040 0.01823 -0.00406 0.01431 3.13472 D63 -3.09460 -0.00047 -0.00414 -0.01462 -0.01864 -3.11324 D64 0.07724 -0.00048 0.00870 -0.01461 -0.00586 0.07138 D65 0.06718 0.00025 0.00916 -0.00557 0.00364 0.07082 D66 -3.04417 0.00024 0.02200 -0.00556 0.01642 -3.02775 D67 -0.02629 -0.00069 -0.00797 0.00085 -0.00714 -0.03343 D68 3.08372 -0.00068 -0.02132 0.00082 -0.02046 3.06326 D69 3.11511 -0.00422 -0.03981 -0.01342 -0.05311 3.06200 D70 -0.02881 0.00029 -0.00532 0.00732 0.00193 -0.02688 D71 0.05496 0.00018 -0.00377 0.01172 0.00795 0.06291 D72 3.13118 0.00031 0.00407 0.00780 0.01187 -3.14014 D73 -3.07907 0.00024 -0.00675 0.01211 0.00536 -3.07370 D74 -0.00285 0.00036 0.00109 0.00819 0.00928 0.00643 D75 0.00292 0.00014 -0.00332 0.02098 0.01764 0.02056 D76 3.13837 -0.00005 -0.00461 0.01073 0.00609 -3.13872 D77 -3.13592 0.00022 0.00767 0.00231 0.00997 -3.12596 D78 -0.00047 0.00003 0.00638 -0.00794 -0.00158 -0.00205 D79 -3.01023 -0.00010 0.00327 -0.00978 -0.00650 -3.01674 D80 0.12967 -0.00013 0.00362 -0.01043 -0.00681 0.12287 D81 0.13791 0.00010 0.00459 0.00117 0.00576 0.14367 D82 -3.00537 0.00007 0.00494 0.00053 0.00546 -2.99991 D83 3.13868 0.00001 0.00295 -0.00155 0.00140 3.14008 D84 0.00321 0.00008 0.00546 -0.00195 0.00351 0.00672 D85 -0.00123 0.00004 0.00260 -0.00090 0.00169 0.00046 D86 -3.13670 0.00011 0.00511 -0.00130 0.00381 -3.13289 D87 -3.13926 -0.00004 -0.00301 0.00081 -0.00220 -3.14147 D88 0.00558 -0.00005 -0.00389 0.00151 -0.00238 0.00320 D89 0.00067 -0.00007 -0.00266 0.00017 -0.00248 -0.00182 D90 -3.13768 -0.00007 -0.00354 0.00088 -0.00266 -3.14034 D91 0.00040 0.00001 -0.00057 0.00085 0.00028 0.00068 D92 -3.13927 0.00002 0.00014 0.00044 0.00058 -3.13869 D93 3.13603 -0.00005 -0.00303 0.00124 -0.00179 3.13423 D94 -0.00365 -0.00004 -0.00232 0.00083 -0.00150 -0.00514 D95 0.00100 -0.00004 -0.00145 -0.00006 -0.00151 -0.00051 D96 -3.14128 -0.00000 -0.00051 0.00036 -0.00015 -3.14143 D97 3.14066 -0.00005 -0.00215 0.00035 -0.00180 3.13887 D98 -0.00162 -0.00001 -0.00121 0.00077 -0.00044 -0.00205 D99 -0.00155 0.00002 0.00139 -0.00066 0.00073 -0.00083 D100 3.13862 0.00005 0.00185 -0.00014 0.00171 3.14032 D101 3.14072 -0.00002 0.00045 -0.00108 -0.00063 3.14009 D102 -0.00229 0.00001 0.00092 -0.00057 0.00035 -0.00194 D103 0.00071 0.00004 0.00069 0.00060 0.00129 0.00200 D104 3.13906 0.00004 0.00156 -0.00011 0.00145 3.14051 D105 -3.13946 0.00001 0.00022 0.00009 0.00031 -3.13915 D106 -0.00111 0.00001 0.00109 -0.00062 0.00047 -0.00064 Item Value Threshold Converged? Maximum Force 0.008681 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.470819 0.001800 NO RMS Displacement 0.073430 0.001200 NO Predicted change in Energy=-9.414067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.114891 5.349079 7.708135 2 9 0 -0.391282 7.457069 1.402454 3 9 0 2.897111 10.221362 4.776077 4 8 0 2.662432 5.942007 5.002146 5 1 0 1.723808 5.744759 4.891783 6 7 0 5.320385 5.993071 1.717516 7 7 0 4.990597 8.083260 2.524073 8 7 0 4.776535 7.155040 3.497018 9 7 0 1.860655 7.732128 8.743972 10 7 0 -0.000078 9.112499 16.001944 11 6 0 5.308489 7.336625 1.482403 12 6 0 4.978184 5.919119 2.992797 13 6 0 4.385173 7.546266 4.838539 14 6 0 2.859484 7.343077 5.105457 15 6 0 1.975329 8.140861 4.075943 16 6 0 1.154553 7.442324 3.182106 17 6 0 0.399397 8.160203 2.269981 18 6 0 0.381691 9.552775 2.240584 19 6 0 1.215998 10.251544 3.104871 20 6 0 1.989905 9.535628 3.975478 21 6 0 2.509340 7.848810 6.456212 22 6 0 2.155506 7.128404 7.577520 23 6 0 1.687935 5.509355 9.329986 24 6 0 1.609112 6.861294 9.726547 25 6 0 1.262551 7.329516 11.081357 26 6 0 1.142051 6.432763 12.154177 27 6 0 0.817172 6.887966 13.423690 28 6 0 0.606079 8.257587 13.637924 29 6 0 0.723741 9.163404 12.572290 30 6 0 1.050318 8.698469 11.308100 31 6 0 0.271261 8.731532 14.944508 32 1 0 5.548228 7.772593 0.524986 33 1 0 4.870389 5.022785 3.581309 34 1 0 1.114263 6.362728 3.150157 35 1 0 -0.315120 10.048529 1.569611 36 1 0 2.534580 8.922427 6.596683 37 1 0 1.515365 4.630899 9.932598 38 1 0 1.307298 5.373124 12.013242 39 1 0 0.728920 6.190189 14.245705 40 1 0 0.559495 10.219942 12.738414 41 1 0 1.140514 9.394440 10.485419 42 1 0 4.660621 8.587676 4.972516 43 1 0 4.932124 6.932874 5.554773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.105360 0.000000 3 F 5.740033 5.462250 0.000000 4 O 2.823782 4.957657 4.291744 0.000000 5 H 2.870774 4.425046 4.629255 0.965455 0.000000 6 N 6.824766 5.904719 5.753737 4.225650 4.803437 7 N 6.528394 5.533061 3.745088 4.018229 4.663320 8 N 5.298995 5.584331 3.817140 2.864663 3.640523 9 N 2.610846 7.684059 4.797366 4.224766 4.336787 10 N 9.350064 14.698252 11.646604 11.753151 11.736658 11 C 7.273867 5.701604 4.998473 4.619000 5.196908 12 C 5.545972 5.807379 5.101005 3.066058 3.771938 13 C 4.268067 5.884655 3.061759 2.359715 3.214208 14 C 3.362199 4.928763 2.897315 1.418626 1.972318 15 C 4.583267 3.635377 2.380831 2.482926 2.543651 16 C 5.078273 2.357326 3.646958 2.799499 2.475636 17 C 6.357583 1.368274 4.094810 4.184071 3.802931 18 C 7.111199 2.385777 3.633603 5.085828 4.830230 19 C 6.784704 3.645637 2.370649 4.925843 4.874632 20 C 5.610307 4.075649 1.390759 3.797428 3.909106 21 C 2.823395 5.840166 2.932955 2.402841 2.737066 22 C 1.784575 6.687719 4.238449 2.880463 3.051888 23 C 1.684750 8.423924 6.663573 4.457245 4.444586 24 C 2.572275 8.581785 6.120143 4.926920 4.963340 25 C 4.003404 9.820010 7.126789 6.390748 6.405860 26 C 4.678470 10.908705 8.477622 7.328298 7.318070 27 C 6.059688 12.095221 9.498363 8.673076 8.655770 28 C 6.774831 12.302125 9.361494 9.174266 9.168347 29 C 6.335959 11.354298 8.162337 8.452397 8.466254 30 C 5.031052 10.086680 6.956808 7.068385 7.095570 31 C 8.197869 13.618019 10.607152 10.599515 10.587161 32 H 8.322190 6.012261 5.576438 5.632390 6.148757 33 H 4.972919 6.193410 5.687399 2.781873 3.484187 34 H 4.775343 2.553177 4.550958 2.450244 1.945943 35 H 8.103780 2.597962 4.541995 6.124674 5.806590 36 H 3.765672 6.139052 2.265671 3.382573 3.696161 37 H 2.413183 9.186180 7.729956 5.229161 5.166619 38 H 4.380266 10.946087 8.854913 7.163483 7.143302 39 H 6.735592 12.954108 10.517854 9.446875 9.417221 40 H 7.172745 11.706470 8.298389 9.086965 9.107826 41 H 5.002766 9.412760 6.030425 6.655961 6.704414 42 H 4.944984 6.288509 2.411947 3.315600 4.088223 43 H 3.883578 6.771646 3.944844 2.537462 3.484891 6 7 8 9 10 6 N 0.000000 7 N 2.264549 0.000000 8 N 2.193758 1.361630 0.000000 9 N 8.022789 6.971870 6.030416 0.000000 10 N 15.559018 14.408997 13.528520 7.618787 0.000000 11 C 1.364022 1.320452 2.091559 8.048252 15.561224 12 C 1.322464 2.214354 1.349964 6.788373 14.290510 13 C 3.609407 2.451868 1.451172 4.654046 12.095666 14 C 4.399624 3.428273 2.509486 3.793127 11.403569 15 C 4.622183 3.391675 3.025517 4.687292 12.127482 16 C 4.647528 3.944495 3.646979 5.613993 12.979634 17 C 5.405350 4.598869 4.655675 6.650646 13.770740 18 C 6.110302 4.845808 5.161629 6.913476 13.773693 19 C 6.074976 4.391626 4.734927 6.209871 13.004259 20 C 5.360989 3.635946 3.696137 5.099790 12.197334 21 C 5.813861 4.655461 3.791875 2.380810 9.950633 22 C 6.756115 5.872548 4.849845 1.346117 8.919311 23 C 8.448572 7.990808 6.802297 2.305204 7.768337 24 C 8.869720 8.050048 6.994704 1.336816 6.858427 25 C 10.292406 9.364485 8.360666 2.446057 5.383812 26 C 11.250586 10.501159 9.416876 3.719440 4.826050 27 C 12.574350 11.732343 10.690496 4.868391 3.501976 28 C 13.017252 11.948727 11.020267 5.079452 2.585903 29 C 12.206812 10.969933 10.139981 4.242304 3.505572 30 C 10.841216 9.646939 8.790897 2.857484 4.827724 31 C 14.420337 13.302616 12.402735 6.478551 1.156258 32 H 2.154237 2.098526 3.132069 9.008416 16.495917 33 H 2.148878 3.240171 2.135984 6.561412 13.954189 34 H 4.458764 4.286977 3.763019 5.807162 13.189823 35 H 6.944604 5.737935 6.165397 7.846730 14.466086 36 H 6.336253 4.829324 4.214017 2.545946 9.742667 37 H 9.155396 8.881570 7.643508 3.339114 7.695341 38 H 11.067573 10.533559 9.366798 4.069303 5.621557 39 H 13.344509 12.615160 11.525988 5.824728 3.486504 40 H 12.727635 11.337233 10.610393 4.882397 3.491444 41 H 10.291587 8.940099 8.189830 2.512871 5.640256 42 H 4.214533 2.521546 2.059848 4.774479 11.985235 43 H 3.969700 3.242214 2.075553 4.499302 11.756733 11 12 13 14 15 11 C 0.000000 12 C 2.097550 0.000000 13 C 3.487135 2.531015 0.000000 14 C 4.373121 3.313590 1.562133 0.000000 15 C 4.299209 3.889278 2.596622 1.574194 0.000000 16 C 4.489470 4.120212 3.632008 2.572142 1.400204 17 C 5.039617 5.148807 4.781300 3.841829 2.396964 18 C 5.455226 5.907370 5.177192 4.385170 2.811001 19 C 5.279927 5.739034 4.513070 3.893914 2.444289 20 C 4.697237 4.793184 3.231060 2.615397 1.398457 21 C 5.730300 4.670561 2.495425 1.484219 2.456856 22 C 6.865501 5.518113 3.556408 2.579296 3.649462 23 C 8.833566 7.152175 5.621138 4.752022 5.883229 24 C 9.048604 7.588263 5.662890 4.811446 5.805233 25 C 10.416793 9.012212 6.983590 6.185610 7.088171 26 C 11.491863 9.945382 8.079374 7.311819 8.298783 27 C 12.765875 11.271922 9.320344 8.577364 9.502181 28 C 13.065891 11.743188 9.602953 8.872269 9.660225 29 C 12.138477 10.972345 8.708164 7.976753 8.648698 30 C 10.794951 9.607143 7.369128 6.601739 7.312364 31 C 14.441180 13.149456 10.975415 10.268088 11.017188 32 H 1.078977 3.138536 4.473328 5.328653 5.050794 33 H 3.154552 1.077674 2.860773 3.427903 4.283507 34 H 4.617511 3.892484 3.866556 2.798228 2.181804 35 H 6.243957 6.862692 6.248197 5.468069 3.894490 36 H 6.030355 5.289523 2.899928 2.196284 2.697728 37 H 9.649588 7.862027 6.533346 5.697707 6.843377 38 H 11.435184 9.754073 8.103840 7.348979 8.432517 39 H 13.608403 12.031528 10.183413 9.455823 10.429895 40 H 12.552459 11.532517 9.175640 8.475160 9.020286 41 H 10.132172 9.107412 6.769846 6.008905 6.584053 42 H 3.763741 3.337863 1.085520 2.193352 2.866057 43 H 4.109606 2.755639 1.090135 2.160090 3.519773 16 17 18 19 20 16 C 0.000000 17 C 1.384769 0.000000 18 C 2.436756 1.392994 0.000000 19 C 2.810953 2.395326 1.389726 0.000000 20 C 2.389388 2.707440 2.365693 1.367268 0.000000 21 C 3.566573 4.698229 5.020150 4.321729 3.044537 22 C 4.518862 5.684936 6.124286 5.535455 4.335534 23 C 6.466629 7.650556 8.265297 7.839843 6.706178 24 C 6.585888 7.664917 8.049240 7.449491 6.353885 25 C 7.900795 8.892437 9.158497 8.494983 7.475928 26 C 9.028700 10.061457 10.420745 9.822346 8.788500 27 C 10.262124 11.233804 11.504465 10.860513 9.882010 28 C 10.501886 11.370239 11.472890 10.737461 9.844350 29 C 9.556321 10.356118 10.344697 9.542451 8.697522 30 C 8.223171 9.077502 9.132182 8.350596 7.439826 31 C 11.865764 12.688044 12.730919 11.974137 11.131932 32 H 5.145264 5.450294 5.727602 5.618649 5.260784 33 H 4.452075 5.617183 6.516653 6.396990 5.368269 34 H 1.080820 2.125244 3.397114 3.890410 3.393405 35 H 3.398879 2.137013 1.086978 2.177742 3.371112 36 H 3.969195 4.884705 4.899782 3.962065 2.746525 37 H 7.321437 8.509823 9.202019 8.848679 7.731031 38 H 9.071597 10.174637 10.669164 10.157085 9.077337 39 H 11.142361 12.141149 12.471987 11.868025 10.874723 40 H 9.969568 10.670344 10.520511 9.655938 8.905246 41 H 7.559718 8.340625 8.281195 7.430532 6.566638 42 H 4.099989 5.064036 5.167602 4.256992 3.004235 43 H 4.489892 5.730777 6.209200 5.552042 4.233811 21 22 23 24 25 21 C 0.000000 22 C 1.378954 0.000000 23 C 3.795568 2.431271 0.000000 24 C 3.532802 2.233430 1.411104 0.000000 25 C 4.818311 3.621421 2.561492 1.474736 0.000000 26 C 6.028389 4.738860 3.021047 2.509018 1.403434 27 C 7.234114 6.002221 4.406497 3.781104 2.424841 28 C 7.440866 6.356436 5.223171 4.272538 2.797910 29 C 6.505608 5.580224 4.979386 3.765879 2.424117 30 C 5.137265 4.195685 3.806565 2.487724 1.403740 31 C 8.822662 7.771287 6.626632 5.702171 4.227557 32 H 6.664839 7.852628 9.876848 10.050663 11.401768 33 H 4.671834 5.270097 6.588782 7.195832 8.636448 34 H 3.883900 4.612157 6.264793 6.613799 7.991283 35 H 6.057656 7.122225 9.210849 8.966422 10.017754 36 H 1.083062 2.079485 4.453854 3.860157 4.926229 37 H 4.840269 3.491949 1.079170 2.241854 2.943823 38 H 6.201170 4.845214 2.713541 2.744944 2.167459 39 H 8.160706 6.883319 5.054457 4.652731 3.405278 40 H 6.992155 6.224121 5.922870 4.631798 3.405097 41 H 4.527380 3.823742 4.090059 2.685572 2.152661 42 H 2.715748 3.897579 6.107411 5.907022 7.102661 43 H 2.742519 3.440835 5.177200 5.333970 6.645768 26 27 28 29 30 26 C 0.000000 27 C 1.387235 0.000000 28 C 2.412209 1.402254 0.000000 29 C 2.793958 2.431302 1.403541 0.000000 30 C 2.420265 2.794279 2.412427 1.385999 0.000000 31 C 3.718677 2.451457 1.429646 2.453298 3.719070 32 H 12.507902 13.767426 14.021740 13.051726 11.720239 33 H 9.454237 10.806477 11.392269 10.732062 9.370534 34 H 9.004335 10.291240 10.669676 9.837321 8.485978 35 H 11.279633 12.320326 12.235205 11.087002 9.925989 36 H 6.246863 7.327793 7.330771 6.248607 4.944760 37 H 2.884699 4.215394 5.263944 5.304550 4.318958 38 H 1.081667 2.127048 3.383995 3.875473 3.408985 39 H 2.145695 1.081845 2.158384 3.411796 3.876117 40 H 3.876007 3.411461 2.159196 1.082056 2.145131 41 H 3.399454 3.875616 3.393574 2.140586 1.081349 42 H 8.282526 9.438404 9.572751 8.578289 7.292887 43 H 7.626722 8.880017 9.263199 8.481232 7.161461 31 32 33 34 35 31 C 0.000000 32 H 15.384685 0.000000 33 H 12.807383 4.166776 0.000000 34 H 12.059378 5.342217 4.011212 0.000000 35 H 13.452367 6.375732 7.496301 4.257509 0.000000 36 H 8.651314 6.875295 5.454878 4.521935 5.887303 37 H 6.594105 10.706885 7.193652 7.011535 10.131187 38 H 4.576526 12.478901 9.160559 8.920250 11.556862 39 H 2.675108 14.628323 11.499736 11.103577 13.291356 40 H 2.676806 13.418077 11.377470 10.349905 11.204307 41 H 4.591135 11.012200 8.982765 7.937130 9.057501 42 H 10.896229 4.607898 3.832481 4.565966 6.202568 43 H 10.636067 5.136484 2.747146 4.547890 7.288510 36 37 38 39 40 36 H 0.000000 37 H 5.530312 0.000000 38 H 6.591122 2.218844 0.000000 39 H 8.320641 4.653253 2.446631 0.000000 40 H 6.580682 6.326428 4.957492 4.305756 0.000000 41 H 4.157943 4.810140 4.305002 4.957457 2.468810 42 H 2.696298 7.081747 8.435042 10.353658 8.932676 43 H 3.285135 6.011546 7.568620 9.682499 9.029363 41 42 43 41 H 0.000000 42 H 6.590457 0.000000 43 H 6.689311 1.775135 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): 0.3048581 0.0580272 0.0547122 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 2786.1812019676 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.49D-07 NBFU= 753 Lowest energy guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.029127 -0.005445 0.003338 Rot= 0.999999 -0.000090 -0.000193 -0.001311 Ang= -0.15 deg. B after Tr= 0.009128 -0.007977 0.003511 Rot= 1.000000 0.000365 -0.000106 0.000018 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 933 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 950 577. Error on total polarization charges = 0.02197 SCF Done: E(RB3LYP) = -1755.12758626 A.U. after 15 cycles NFock= 15 Conv=0.44D-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 -0.001131204 -0.000622969 -0.001313381 2 9 0.000356523 0.000637465 0.000505931 3 9 0.000909776 -0.000739311 0.001574027 4 8 -0.000199503 -0.000309442 0.000676132 5 1 -0.000044858 -0.000008791 -0.000110232 6 7 -0.000684802 0.001375070 0.000988510 7 7 -0.000435739 -0.001410857 -0.000673270 8 7 -0.000494112 0.000505926 0.002171968 9 7 -0.000632157 -0.000366695 0.000953888 10 7 0.000155043 -0.000099149 -0.000528451 11 6 0.000976583 0.000668261 -0.001893388 12 6 0.000395649 -0.000488291 -0.000076879 13 6 -0.000060867 -0.000427771 -0.000686365 14 6 0.000091333 0.001016497 -0.001287468 15 6 0.000359969 0.000079774 0.001186157 16 6 -0.000384148 0.000015608 0.000321333 17 6 -0.000244857 0.000161991 -0.000319477 18 6 -0.000131097 -0.000099846 -0.000199781 19 6 -0.000369274 -0.001759000 -0.000108809 20 6 0.000178452 -0.000424953 -0.001149075 21 6 0.000057254 0.000281576 0.000437668 22 6 0.001167353 0.000665274 -0.000258438 23 6 0.001279061 -0.000011827 0.000956115 24 6 -0.000802837 0.000675107 -0.000883920 25 6 0.000084991 -0.000427090 -0.000229242 26 6 -0.000127705 0.000739768 0.000048362 27 6 0.000067644 0.000321289 -0.000662550 28 6 -0.000052355 0.000311571 0.000282016 29 6 0.000134119 -0.000819820 -0.000127924 30 6 -0.000012508 0.000008390 0.000202170 31 6 -0.000249303 0.000063847 0.000800579 32 1 0.000098401 0.000150433 -0.000357210 33 1 -0.000138850 -0.000200724 0.000052786 34 1 0.000116268 -0.000145542 -0.000579545 35 1 -0.000054959 0.000214886 -0.000064203 36 1 -0.000129738 0.000485130 -0.000276600 37 1 -0.000039095 -0.000036504 0.000231418 38 1 0.000133107 -0.000384392 -0.000082915 39 1 -0.000043645 -0.000098631 0.000296544 40 1 -0.000058749 0.000245567 0.000162657 41 1 0.000102795 -0.000014170 -0.000276617 42 1 -0.000155842 0.000369380 -0.000060914 43 1 0.000013885 -0.000097035 0.000358398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171968 RMS 0.000613188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003369604 RMS 0.000552675 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= -5.71D-04 DEPred=-9.41D-04 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.2426D-01 6.2936D-01 Trust test= 6.06D-01 RLast= 2.10D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00792 0.00989 0.01069 0.01089 Eigenvalues --- 0.01360 0.01417 0.01509 0.01565 0.01619 Eigenvalues --- 0.01691 0.01704 0.01756 0.01773 0.01928 Eigenvalues --- 0.01988 0.02051 0.02055 0.02115 0.02121 Eigenvalues --- 0.02128 0.02156 0.02157 0.02172 0.02187 Eigenvalues --- 0.02191 0.02194 0.02209 0.02218 0.02271 Eigenvalues --- 0.02288 0.02331 0.02429 0.02445 0.02480 Eigenvalues --- 0.02523 0.03129 0.04347 0.05441 0.06476 Eigenvalues --- 0.06827 0.07492 0.09483 0.11972 0.12865 Eigenvalues --- 0.15991 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16019 0.16053 Eigenvalues --- 0.16221 0.17128 0.19562 0.22002 0.22066 Eigenvalues --- 0.22148 0.22977 0.23492 0.23618 0.23702 Eigenvalues --- 0.23791 0.24087 0.24773 0.24970 0.24980 Eigenvalues --- 0.24990 0.24997 0.24999 0.25000 0.25139 Eigenvalues --- 0.25785 0.26540 0.26966 0.27612 0.33274 Eigenvalues --- 0.34111 0.34596 0.34958 0.35128 0.35169 Eigenvalues --- 0.35259 0.35516 0.35542 0.35572 0.35700 Eigenvalues --- 0.35732 0.36011 0.36036 0.36131 0.37075 Eigenvalues --- 0.38649 0.40866 0.41013 0.41432 0.42192 Eigenvalues --- 0.42360 0.43370 0.44321 0.45159 0.45242 Eigenvalues --- 0.45639 0.46321 0.46428 0.46864 0.47651 Eigenvalues --- 0.47946 0.48641 0.50000 0.50846 0.51988 Eigenvalues --- 0.52769 0.53483 0.54166 0.54297 0.55014 Eigenvalues --- 0.59173 0.62664 1.30762 RFO step: Lambda=-2.46961212D-04 EMin= 2.41328847D-03 Quartic linear search produced a step of -0.19793. Iteration 1 RMS(Cart)= 0.03512974 RMS(Int)= 0.00029044 Iteration 2 RMS(Cart)= 0.00060627 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37236 0.00052 0.00172 -0.00088 0.00083 3.37319 R2 3.18372 0.00079 0.00410 -0.00348 0.00061 3.18433 R3 2.58566 -0.00085 -0.00276 0.00263 -0.00013 2.58553 R4 2.62815 0.00113 -0.00439 0.00821 0.00382 2.63198 R5 1.82444 0.00006 0.00009 0.00005 0.00014 1.82458 R6 2.68082 0.00031 0.00173 -0.00231 -0.00058 2.68024 R7 2.57763 -0.00031 0.00006 -0.00067 -0.00061 2.57702 R8 2.49910 0.00042 -0.00039 0.00021 -0.00018 2.49892 R9 2.57311 0.00107 0.00081 -0.00034 0.00047 2.57358 R10 2.49529 0.00001 -0.00022 0.00035 0.00013 2.49543 R11 2.55106 0.00007 0.00054 -0.00010 0.00044 2.55151 R12 2.74232 -0.00044 -0.00085 0.00017 -0.00068 2.74164 R13 2.54379 0.00031 -0.00160 0.00296 0.00137 2.54516 R14 2.52622 -0.00083 0.00178 -0.00345 -0.00166 2.52456 R15 2.18501 -0.00055 -0.00008 -0.00027 -0.00035 2.18466 R16 2.03897 0.00040 0.00023 0.00041 0.00064 2.03961 R17 2.03651 0.00021 0.00018 0.00025 0.00043 2.03694 R18 2.95200 -0.00038 -0.00096 0.00034 -0.00062 2.95138 R19 2.05134 0.00031 0.00032 0.00014 0.00046 2.05180 R20 2.06006 0.00030 0.00027 0.00040 0.00067 2.06072 R21 2.97480 -0.00223 0.00070 -0.00724 -0.00654 2.96826 R22 2.80477 0.00010 -0.00077 0.00175 0.00098 2.80575 R23 2.64600 0.00047 -0.00036 0.00172 0.00138 2.64738 R24 2.64270 -0.00233 -0.00012 -0.00358 -0.00370 2.63900 R25 2.61683 0.00037 0.00043 0.00014 0.00059 2.61743 R26 2.04245 0.00016 0.00022 0.00015 0.00037 2.04282 R27 2.63238 -0.00049 0.00152 -0.00356 -0.00204 2.63034 R28 2.62620 -0.00044 -0.00383 0.00481 0.00096 2.62716 R29 2.05409 0.00017 -0.00013 0.00069 0.00056 2.05465 R30 2.58376 -0.00045 -0.00182 0.00212 0.00028 2.58405 R31 2.60585 -0.00043 0.00106 -0.00175 -0.00070 2.60515 R32 2.04669 0.00044 -0.00001 0.00068 0.00067 2.04736 R33 2.66660 0.00011 -0.00297 0.00432 0.00136 2.66796 R34 2.03933 0.00016 0.00000 0.00045 0.00046 2.03979 R35 2.78685 -0.00018 0.00014 -0.00053 -0.00038 2.78647 R36 2.65211 -0.00027 -0.00005 -0.00040 -0.00046 2.65165 R37 2.65269 -0.00010 0.00016 -0.00068 -0.00052 2.65216 R38 2.62149 0.00004 -0.00029 0.00071 0.00042 2.62191 R39 2.04405 0.00041 0.00035 0.00053 0.00088 2.04493 R40 2.64988 -0.00011 0.00024 -0.00075 -0.00050 2.64937 R41 2.04439 0.00029 0.00023 0.00046 0.00069 2.04509 R42 2.65231 -0.00016 -0.00009 -0.00023 -0.00032 2.65198 R43 2.70164 0.00026 -0.00014 0.00091 0.00077 2.70241 R44 2.61916 0.00015 -0.00008 0.00065 0.00057 2.61972 R45 2.04479 0.00028 0.00025 0.00036 0.00061 2.04540 R46 2.04345 0.00021 0.00008 0.00053 0.00061 2.04407 A1 1.55217 -0.00033 -0.00117 0.00184 0.00056 1.55272 A2 1.92319 0.00001 -0.00081 0.00116 0.00035 1.92354 A3 1.79163 0.00151 0.00175 -0.00004 0.00171 1.79334 A4 1.78859 0.00153 0.00174 0.00020 0.00194 1.79053 A5 1.91106 -0.00097 -0.00111 -0.00025 -0.00136 1.90970 A6 2.11668 0.00014 -0.00026 -0.00005 -0.00031 2.11637 A7 2.25543 0.00083 0.00135 0.00030 0.00165 2.25708 A8 1.96705 0.00005 -0.00052 0.00178 0.00119 1.96824 A9 2.00764 -0.00172 -0.00200 -0.00006 -0.00207 2.00557 A10 2.15197 0.00085 0.00096 0.00009 0.00104 2.15301 A11 2.12353 0.00087 0.00105 0.00002 0.00107 2.12460 A12 1.92585 -0.00036 -0.00038 0.00017 -0.00021 1.92564 A13 2.21305 0.00014 0.00049 -0.00117 -0.00068 2.21237 A14 2.14427 0.00022 -0.00011 0.00101 0.00090 2.14518 A15 1.96740 0.00017 0.00089 -0.00042 0.00046 1.96786 A16 1.88000 -0.00022 -0.00057 -0.00272 -0.00330 1.87670 A17 1.89691 0.00031 0.00136 0.00247 0.00383 1.90074 A18 1.93000 -0.00032 -0.00090 -0.00271 -0.00362 1.92638 A19 1.88029 -0.00003 -0.00012 0.00186 0.00175 1.88203 A20 1.90859 0.00009 -0.00067 0.00171 0.00105 1.90964 A21 1.82521 0.00045 0.00057 0.00365 0.00423 1.82944 A22 1.95506 0.00053 -0.00046 0.00332 0.00286 1.95792 A23 1.94984 -0.00010 -0.00063 0.00111 0.00049 1.95033 A24 1.95076 -0.00068 -0.00218 -0.00085 -0.00304 1.94772 A25 1.91940 0.00016 0.00199 -0.00315 -0.00118 1.91823 A26 1.86502 -0.00036 0.00070 -0.00403 -0.00335 1.86168 A27 2.08735 0.00288 0.00087 0.00608 0.00694 2.09429 A28 2.14907 -0.00337 -0.00285 -0.00437 -0.00722 2.14185 A29 2.04633 0.00049 0.00185 -0.00179 0.00008 2.04641 A30 2.07318 -0.00056 0.00133 -0.00295 -0.00158 2.07160 A31 2.14009 0.00064 -0.00081 0.00353 0.00271 2.14280 A32 2.06920 -0.00008 -0.00064 -0.00067 -0.00133 2.06787 A33 2.05596 0.00025 0.00081 -0.00030 0.00049 2.05645 A34 2.08633 -0.00033 0.00053 -0.00222 -0.00170 2.08463 A35 2.14015 0.00007 -0.00132 0.00243 0.00113 2.14128 A36 2.07362 -0.00049 -0.00418 0.00430 0.00012 2.07374 A37 2.06817 0.00040 0.00238 -0.00192 0.00047 2.06864 A38 2.14055 0.00009 0.00174 -0.00235 -0.00061 2.13993 A39 2.06296 0.00061 0.00918 -0.01084 -0.00168 2.06127 A40 2.04565 -0.00195 0.00291 -0.00873 -0.00582 2.03983 A41 2.06871 0.00209 0.00423 0.00004 0.00427 2.07298 A42 2.16769 -0.00012 -0.00712 0.00897 0.00184 2.16952 A43 2.24280 -0.00040 -0.00058 -0.00042 -0.00101 2.24180 A44 2.03790 -0.00009 0.00102 -0.00218 -0.00116 2.03675 A45 2.00247 0.00049 -0.00044 0.00262 0.00218 2.00464 A46 1.95926 0.00006 0.00082 -0.00206 -0.00133 1.95793 A47 2.19722 -0.00037 -0.00076 0.00068 -0.00006 2.19715 A48 2.12531 0.00033 0.00001 0.00188 0.00190 2.12721 A49 1.95610 -0.00005 -0.00021 -0.00017 -0.00050 1.95560 A50 2.09514 0.00020 -0.00022 0.00162 0.00137 2.09651 A51 2.23194 -0.00015 0.00040 -0.00138 -0.00100 2.23094 A52 1.99001 0.00028 0.00108 -0.00097 0.00006 1.99007 A53 2.10905 -0.00025 -0.00154 0.00149 -0.00004 2.10901 A54 2.18399 -0.00003 0.00048 -0.00042 0.00008 2.18407 A55 2.11714 0.00034 0.00018 0.00154 0.00171 2.11886 A56 2.08696 -0.00012 0.00035 -0.00122 -0.00087 2.08609 A57 2.07908 -0.00023 -0.00052 -0.00032 -0.00084 2.07824 A58 2.10597 0.00013 0.00030 0.00014 0.00045 2.10642 A59 2.10975 -0.00011 -0.00039 -0.00001 -0.00040 2.10935 A60 2.06743 -0.00002 0.00008 -0.00013 -0.00005 2.06738 A61 2.08929 0.00025 0.00033 0.00048 0.00081 2.09010 A62 2.09764 -0.00000 -0.00002 0.00044 0.00042 2.09806 A63 2.09626 -0.00025 -0.00031 -0.00093 -0.00124 2.09502 A64 2.09641 -0.00044 -0.00068 -0.00092 -0.00159 2.09482 A65 2.09287 0.00015 0.00022 0.00039 0.00061 2.09348 A66 2.09390 0.00029 0.00046 0.00052 0.00098 2.09488 A67 2.08953 0.00027 0.00041 0.00070 0.00110 2.09063 A68 2.09540 -0.00026 -0.00031 -0.00103 -0.00133 2.09407 A69 2.09826 -0.00001 -0.00010 0.00033 0.00023 2.09848 A70 2.10609 0.00002 0.00016 -0.00009 0.00007 2.10616 A71 2.08537 -0.00022 -0.00050 -0.00065 -0.00115 2.08422 A72 2.09172 0.00020 0.00035 0.00074 0.00109 2.09281 A73 3.13950 0.00019 0.00106 0.00641 0.00747 3.14697 A74 3.14088 0.00005 0.00022 0.00151 0.00174 3.14262 D1 0.00817 -0.00072 -0.00507 -0.02178 -0.02684 -0.01868 D2 3.09331 -0.00033 -0.00364 -0.01175 -0.01540 3.07791 D3 -0.01554 0.00076 0.00518 0.02282 0.02801 0.01248 D4 3.13055 0.00019 0.00080 0.00634 0.00713 3.13768 D5 -2.84889 0.00027 0.00127 0.00418 0.00544 -2.84345 D6 -0.73297 0.00003 -0.00126 0.00727 0.00602 -0.72696 D7 1.35885 -0.00013 -0.00112 0.00518 0.00405 1.36290 D8 0.00574 -0.00023 -0.00105 -0.00454 -0.00559 0.00015 D9 3.13702 0.00000 -0.00024 0.00104 0.00080 3.13782 D10 -0.00380 0.00010 0.00034 0.00178 0.00211 -0.00168 D11 -3.13991 -0.00001 -0.00027 -0.00077 -0.00104 -3.14095 D12 0.00242 -0.00017 -0.00099 -0.00379 -0.00478 -0.00236 D13 -3.13301 -0.00011 0.00068 -0.00341 -0.00272 -3.13573 D14 -0.00513 0.00025 0.00128 0.00522 0.00651 0.00138 D15 -3.13659 0.00002 0.00049 -0.00025 0.00023 -3.13636 D16 0.00097 0.00004 0.00042 0.00127 0.00169 0.00266 D17 3.13734 0.00014 0.00100 0.00369 0.00469 -3.14115 D18 3.13577 -0.00003 -0.00145 0.00085 -0.00061 3.13517 D19 -0.01104 0.00007 -0.00087 0.00327 0.00240 -0.00865 D20 1.78005 -0.00037 -0.00084 -0.01029 -0.01112 1.76893 D21 -0.35391 0.00007 0.00013 -0.00470 -0.00458 -0.35849 D22 -2.42002 -0.00009 0.00051 -0.00657 -0.00606 -2.42608 D23 -1.35406 -0.00029 0.00123 -0.00982 -0.00858 -1.36264 D24 2.79517 0.00015 0.00219 -0.00423 -0.00204 2.79313 D25 0.72907 -0.00001 0.00257 -0.00610 -0.00353 0.72554 D26 0.00197 0.00047 0.00350 0.01452 0.01800 0.01996 D27 -3.08584 0.00013 0.00216 0.00500 0.00715 -3.07869 D28 -0.01412 0.00011 0.00049 0.00304 0.00352 -0.01060 D29 -3.13887 -0.00010 -0.00133 -0.00307 -0.00441 3.13991 D30 1.11450 0.00053 0.00676 0.03272 0.03947 1.15398 D31 -1.00425 -0.00003 0.00815 0.02688 0.03503 -0.96922 D32 -3.07276 0.00075 0.00737 0.03450 0.04187 -3.03089 D33 -3.06311 0.00014 0.00599 0.02701 0.03301 -3.03010 D34 1.10132 -0.00042 0.00738 0.02118 0.02857 1.12989 D35 -0.96718 0.00036 0.00661 0.02880 0.03540 -0.93178 D36 -0.97824 0.00005 0.00459 0.02866 0.03325 -0.94498 D37 -3.09699 -0.00051 0.00598 0.02283 0.02881 -3.06818 D38 1.11769 0.00027 0.00520 0.03045 0.03565 1.15333 D39 -0.02941 -0.00028 0.00838 -0.00542 0.00296 -0.02645 D40 -3.13874 -0.00017 0.01216 -0.00219 0.00998 -3.12876 D41 2.01243 0.00020 0.00738 0.00080 0.00816 2.02060 D42 -1.09690 0.00030 0.01116 0.00403 0.01518 -1.08171 D43 -2.17016 -0.00024 0.00897 -0.00614 0.00284 -2.16732 D44 1.00370 -0.00014 0.01275 -0.00291 0.00985 1.01355 D45 0.10846 -0.00001 0.00323 -0.00651 -0.00327 0.10519 D46 -3.03820 0.00012 0.00361 -0.00115 0.00246 -3.03574 D47 -1.91017 -0.00060 0.00168 -0.00972 -0.00804 -1.91821 D48 1.22636 -0.00048 0.00206 -0.00436 -0.00231 1.22405 D49 2.25246 0.00035 0.00274 -0.00440 -0.00166 2.25081 D50 -0.89419 0.00047 0.00312 0.00096 0.00408 -0.89011 D51 -3.12450 0.00007 0.00088 0.00276 0.00368 -3.12082 D52 -0.02408 -0.00013 -0.00214 0.00014 -0.00198 -0.02606 D53 -0.01329 -0.00010 -0.00282 -0.00033 -0.00311 -0.01640 D54 3.08712 -0.00031 -0.00584 -0.00295 -0.00877 3.07835 D55 0.07118 -0.00040 -0.00046 -0.00970 -0.01013 0.06105 D56 -3.12248 0.00007 0.00014 -0.00309 -0.00291 -3.12540 D57 -3.03886 -0.00034 0.00326 -0.00668 -0.00341 -3.04227 D58 0.05066 0.00013 0.00386 -0.00007 0.00380 0.05446 D59 3.13700 0.00002 -0.00069 0.00445 0.00376 3.14077 D60 -0.04636 0.00002 -0.00028 0.00176 0.00150 -0.04486 D61 0.03489 0.00020 0.00222 0.00685 0.00908 0.04398 D62 3.13472 0.00020 0.00263 0.00417 0.00682 3.14154 D63 -3.11324 0.00001 0.00245 -0.00494 -0.00248 -3.11572 D64 0.07138 0.00002 0.00377 -0.00564 -0.00186 0.06951 D65 0.07082 -0.00001 0.00202 -0.00225 -0.00023 0.07059 D66 -3.02775 -0.00000 0.00334 -0.00295 0.00038 -3.02737 D67 -0.03343 0.00002 -0.00097 0.00168 0.00069 -0.03274 D68 3.06326 0.00002 -0.00234 0.00242 0.00008 3.06334 D69 3.06200 0.00027 -0.00142 0.00585 0.00448 3.06648 D70 -0.02688 -0.00009 -0.00198 -0.00060 -0.00258 -0.02946 D71 0.06291 -0.00024 -0.00270 -0.00141 -0.00411 0.05880 D72 -3.14014 0.00017 -0.00113 0.00939 0.00826 -3.13188 D73 -3.07370 -0.00036 -0.00308 -0.00666 -0.00975 -3.08345 D74 0.00643 0.00005 -0.00151 0.00414 0.00262 0.00905 D75 0.02056 -0.00067 -0.00448 -0.02022 -0.02470 -0.00414 D76 -3.13872 -0.00046 -0.00259 -0.01378 -0.01637 3.12809 D77 -3.12596 -0.00004 0.00033 -0.00214 -0.00182 -3.12778 D78 -0.00205 0.00017 0.00222 0.00429 0.00651 0.00445 D79 -3.01674 0.00010 0.00227 0.00038 0.00265 -3.01409 D80 0.12287 0.00009 0.00243 -0.00032 0.00212 0.12498 D81 0.14367 -0.00014 0.00024 -0.00644 -0.00621 0.13746 D82 -2.99991 -0.00015 0.00040 -0.00714 -0.00674 -3.00665 D83 3.14008 0.00002 0.00061 -0.00000 0.00061 3.14068 D84 0.00672 0.00003 0.00094 -0.00004 0.00090 0.00762 D85 0.00046 0.00004 0.00044 0.00069 0.00114 0.00160 D86 -3.13289 0.00004 0.00078 0.00065 0.00143 -3.13146 D87 -3.14147 -0.00002 -0.00047 -0.00008 -0.00055 3.14117 D88 0.00320 -0.00002 -0.00069 0.00012 -0.00057 0.00262 D89 -0.00182 -0.00003 -0.00031 -0.00076 -0.00107 -0.00288 D90 -3.14034 -0.00003 -0.00053 -0.00056 -0.00109 -3.14143 D91 0.00068 -0.00002 -0.00023 -0.00017 -0.00039 0.00029 D92 -3.13869 -0.00001 -0.00007 -0.00009 -0.00016 -3.13885 D93 3.13423 -0.00002 -0.00055 -0.00013 -0.00068 3.13355 D94 -0.00514 -0.00002 -0.00040 -0.00005 -0.00045 -0.00559 D95 -0.00051 -0.00001 -0.00014 -0.00030 -0.00043 -0.00094 D96 -3.14143 -0.00001 -0.00012 -0.00011 -0.00024 3.14152 D97 3.13887 -0.00002 -0.00029 -0.00038 -0.00066 3.13820 D98 -0.00205 -0.00002 -0.00028 -0.00019 -0.00047 -0.00252 D99 -0.00083 0.00002 0.00027 0.00023 0.00050 -0.00032 D100 3.14032 0.00001 0.00022 0.00029 0.00051 3.14084 D101 3.14009 0.00002 0.00026 0.00005 0.00030 3.14040 D102 -0.00194 0.00001 0.00021 0.00011 0.00031 -0.00163 D103 0.00200 0.00000 -0.00005 0.00030 0.00026 0.00225 D104 3.14051 0.00001 0.00018 0.00010 0.00028 3.14079 D105 -3.13915 0.00001 0.00001 0.00024 0.00025 -3.13890 D106 -0.00064 0.00001 0.00023 0.00004 0.00027 -0.00037 Item Value Threshold Converged? Maximum Force 0.003370 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.208784 0.001800 NO RMS Displacement 0.035090 0.001200 NO Predicted change in Energy=-1.556923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093678 5.333025 7.717928 2 9 0 -0.399386 7.465622 1.415429 3 9 0 2.943802 10.168203 4.785981 4 8 0 2.658742 5.910364 5.014820 5 1 0 1.719531 5.717242 4.901553 6 7 0 5.299617 6.064439 1.664039 7 7 0 4.972748 8.124227 2.542040 8 7 0 4.769359 7.164363 3.486501 9 7 0 1.853088 7.720584 8.746143 10 7 0 -0.009642 9.153520 15.992014 11 6 0 5.287667 7.414744 1.473753 12 6 0 4.968106 5.946383 2.938724 13 6 0 4.388224 7.511379 4.842663 14 6 0 2.862889 7.310582 5.111484 15 6 0 1.984545 8.110255 4.083748 16 6 0 1.151458 7.423511 3.191022 17 6 0 0.407447 8.154331 2.279538 18 6 0 0.413506 9.545877 2.248065 19 6 0 1.261232 10.231968 3.110268 20 6 0 2.023981 9.502302 3.979541 21 6 0 2.515167 7.825370 6.460012 22 6 0 2.154278 7.111904 7.583055 23 6 0 1.694991 5.500645 9.346554 24 6 0 1.603773 6.855447 9.733115 25 6 0 1.256900 7.330698 11.085176 26 6 0 1.141105 6.442258 12.165090 27 6 0 0.814987 6.905730 13.431532 28 6 0 0.598110 8.275573 13.636625 29 6 0 0.712119 9.172941 12.563695 30 6 0 1.039895 8.700164 11.302399 31 6 0 0.261680 8.757782 14.940213 32 1 0 5.519254 7.883077 0.529321 33 1 0 4.863674 5.029558 3.495863 34 1 0 1.095904 6.344539 3.154588 35 1 0 -0.276177 10.053068 1.577796 36 1 0 2.544110 8.900193 6.593085 37 1 0 1.527586 4.625671 9.956083 38 1 0 1.311402 5.381908 12.032177 39 1 0 0.730203 6.213947 14.259440 40 1 0 0.543845 10.230275 12.722673 41 1 0 1.127567 9.389946 10.473828 42 1 0 4.667560 8.547842 5.005761 43 1 0 4.936475 6.874541 5.537662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.105267 0.000000 3 F 5.718213 5.462735 0.000000 4 O 2.821242 4.972584 4.273501 0.000000 5 H 2.866980 4.438434 4.617710 0.965528 0.000000 6 N 6.889309 5.873990 5.668974 4.269156 4.839324 7 N 6.547493 5.528367 3.650990 4.046042 4.684474 8 N 5.330857 5.576381 3.747581 2.891881 3.660326 9 N 2.610661 7.673201 4.781567 4.224778 4.337291 10 N 9.353109 14.679160 11.633038 11.753175 11.738670 11 C 7.316067 5.687580 4.903682 4.659781 5.230958 12 C 5.610644 5.782602 5.033282 3.105581 3.802426 13 C 4.275198 5.888059 3.024612 2.363048 3.216259 14 C 3.360947 4.932272 2.877237 1.418320 1.972327 15 C 4.575170 3.635740 2.376648 2.482127 2.542744 16 C 5.074523 2.357885 3.645508 2.808515 2.481930 17 C 6.354465 1.368205 4.095245 4.193505 3.812601 18 C 7.105666 2.383598 3.637404 5.090479 4.837886 19 C 6.776661 3.644558 2.375526 4.925100 4.878676 20 C 5.600292 4.073751 1.392781 3.791668 3.907618 21 C 2.823436 5.837110 2.911180 2.403423 2.739714 22 C 1.785014 6.684753 4.217574 2.879932 3.053611 23 C 1.685073 8.435063 6.644129 4.456524 4.450343 24 C 2.572695 8.577229 6.102799 4.926302 4.965170 25 C 4.003656 9.811499 7.111746 6.389971 6.407376 26 C 4.681351 10.907594 8.460711 7.328881 7.322513 27 C 6.062485 12.090282 9.482675 8.673593 8.659749 28 C 6.776895 12.288558 9.349771 9.174745 9.170831 29 C 6.335229 11.332883 8.152533 8.450992 8.465528 30 C 5.029565 10.067165 6.945769 7.066633 7.094404 31 C 8.200402 13.602444 10.596768 10.600336 10.589850 32 H 8.361424 5.999147 5.474844 5.673960 6.184266 33 H 5.058735 6.161365 5.635244 2.818647 3.512052 34 H 4.779412 2.552919 4.549349 2.468083 1.958136 35 H 8.099150 2.595462 4.546864 6.130977 5.816321 36 H 3.767340 6.126197 2.243486 3.382771 3.697619 37 H 2.414570 9.204418 7.710724 5.229343 5.174615 38 H 4.384871 10.953721 8.836328 7.165046 7.150162 39 H 6.739916 12.954199 10.501551 9.448514 9.423138 40 H 7.171647 11.678475 8.291847 9.085451 9.106022 41 H 4.998697 9.385585 6.021295 6.652275 6.699958 42 H 4.931102 6.303620 2.375966 3.315377 4.088280 43 H 3.900169 6.768574 3.922241 2.528056 3.477456 6 7 8 9 10 6 N 0.000000 7 N 2.262843 0.000000 8 N 2.193713 1.361879 0.000000 9 N 8.048452 6.956012 6.039690 0.000000 10 N 15.589148 14.380036 13.534528 7.617461 0.000000 11 C 1.363699 1.320522 2.093440 8.048450 15.552001 12 C 1.322369 2.213682 1.350199 6.824752 14.333599 13 C 3.609422 2.451554 1.450813 4.659168 12.097350 14 C 4.401749 3.422801 2.509298 3.794542 11.403235 15 C 4.585854 3.362501 3.001101 4.680498 12.119075 16 C 4.624498 3.938837 3.639186 5.607131 12.969444 17 C 5.355355 4.572941 4.632826 6.640406 13.755156 18 C 6.027901 4.784788 5.116522 6.901385 13.756057 19 C 5.980671 4.305903 4.675329 6.198422 12.989132 20 C 5.283016 3.558192 3.639526 5.091584 12.188387 21 C 5.818539 4.634600 3.789469 2.382379 9.949759 22 C 6.784180 5.863480 4.860366 1.346841 8.919716 23 C 8.504836 7.995517 6.823483 2.305128 7.772477 24 C 8.910385 8.041851 7.009747 1.335939 6.859887 25 C 10.329802 9.349994 8.372867 2.445102 5.385524 26 C 11.300798 10.493502 9.434170 3.718902 4.829131 27 C 12.621155 11.719758 10.705493 4.867700 3.505516 28 C 13.051288 11.926868 11.029920 5.079350 2.586118 29 C 12.227446 10.940125 10.143522 4.240856 3.503524 30 C 10.862333 9.619924 8.795217 2.855749 4.826960 31 C 14.453087 13.278187 12.411514 6.478801 1.156074 32 H 2.154825 2.099491 3.134295 8.999075 16.470507 33 H 2.148628 3.240162 2.136908 6.623495 14.032464 34 H 4.468937 4.309574 3.778433 5.807953 13.187574 35 H 6.856099 5.674628 6.119249 7.833228 14.444719 36 H 6.319005 4.786583 4.197107 2.550421 9.742981 37 H 9.222595 8.892528 7.668737 3.338920 7.700451 38 H 11.129690 10.535106 9.389525 4.069502 5.625880 39 H 13.399478 12.607371 11.544448 5.824711 3.491458 40 H 12.738326 11.300261 10.609508 4.881133 3.486307 41 H 10.299388 8.905095 8.187711 2.509591 5.639106 42 H 4.211163 2.518434 2.057310 4.753533 11.955786 43 H 3.974053 3.246041 2.078265 4.529615 11.787760 11 12 13 14 15 11 C 0.000000 12 C 2.098653 0.000000 13 C 3.488251 2.531889 0.000000 14 C 4.373041 3.318714 1.561804 0.000000 15 C 4.266899 3.859412 2.590807 1.570735 0.000000 16 C 4.478539 4.100288 3.634872 2.574865 1.400933 17 C 5.001282 5.109714 4.778032 3.842009 2.396738 18 C 5.375754 5.846174 5.164253 4.381232 2.810499 19 C 5.179489 5.668913 4.492313 3.886472 2.443872 20 C 4.613949 4.732414 3.209113 2.605514 1.396499 21 C 5.719978 4.684759 2.494544 1.484737 2.451397 22 C 6.872657 5.553906 3.558068 2.578810 3.642892 23 C 8.862962 7.209178 5.619750 4.751387 5.881414 24 C 9.060958 7.636026 5.665681 4.811652 5.799559 25 C 10.422745 9.058369 6.986187 6.185839 7.082173 26 C 11.508449 10.000882 8.081135 7.312447 8.294679 27 C 12.777028 11.325535 9.322205 8.577937 9.497358 28 C 13.064013 11.788430 9.606390 8.873470 9.654377 29 C 12.124922 11.007460 8.711422 7.976819 8.640479 30 C 10.784163 9.641847 7.372429 6.601642 7.304060 31 C 14.436408 13.194323 10.979181 10.269595 11.011376 32 H 1.079314 3.140028 4.474629 5.327311 5.017941 33 H 3.155600 1.077904 2.863452 3.437505 4.257427 34 H 4.641274 3.898599 3.879496 2.808010 2.184210 35 H 6.158566 6.798492 6.235077 5.464606 3.894250 36 H 5.995101 5.287259 2.897161 2.196275 2.689589 37 H 9.688501 7.926208 6.531280 5.697536 6.843643 38 H 11.464006 9.817382 8.104973 7.350026 8.430571 39 H 13.626672 12.090906 10.185290 9.457063 10.426603 40 H 12.528738 11.560773 9.179662 8.475421 9.011167 41 H 10.109857 9.131575 6.772807 6.007481 6.573062 42 H 3.760788 3.336249 1.085765 2.190622 2.870568 43 H 4.114671 2.759883 1.090489 2.161369 3.514932 16 17 18 19 20 16 C 0.000000 17 C 1.385083 0.000000 18 C 2.436838 1.391915 0.000000 19 C 2.811761 2.394918 1.390235 0.000000 20 C 2.388396 2.705590 2.365066 1.367418 0.000000 21 C 3.564757 4.693299 5.011748 4.311015 3.034156 22 C 4.515828 5.680261 6.116913 5.526133 4.326233 23 C 6.471740 7.657841 8.270106 7.839950 6.702710 24 C 6.582270 7.659903 8.042458 7.441796 6.347128 25 C 7.895404 8.884774 9.149473 8.486256 7.469560 26 C 9.027561 10.059502 10.416776 9.816625 8.783311 27 C 10.259111 11.229072 11.497890 10.853178 9.876436 28 C 10.494896 11.359335 11.460674 10.727134 9.838559 29 C 9.544660 10.338969 10.326687 9.528397 8.690061 30 C 8.211988 9.061454 9.115293 8.337052 7.432100 31 C 11.858140 12.675887 12.717499 11.963275 11.126381 32 H 5.135513 5.409936 5.638054 5.505390 5.171349 33 H 4.427695 5.576882 6.462053 6.339663 5.320079 34 H 1.081015 2.124861 3.396471 3.891195 3.393132 35 H 3.399296 2.136583 1.087275 2.178096 3.370823 36 H 3.961579 4.871173 4.882170 3.943275 2.731974 37 H 7.330445 8.522646 9.212119 8.852496 7.729618 38 H 9.075227 10.179265 10.671162 10.155100 9.073608 39 H 11.142279 12.140317 12.468968 11.862989 10.870302 40 H 9.954873 10.648343 10.497752 9.639138 8.897365 41 H 7.543654 8.318155 8.258170 7.412752 6.556824 42 H 4.113438 5.073037 5.167005 4.246439 2.992095 43 H 4.487142 5.724101 6.197962 5.538227 4.220841 21 22 23 24 25 21 C 0.000000 22 C 1.378586 0.000000 23 C 3.795940 2.432494 0.000000 24 C 3.533355 2.234186 1.411821 0.000000 25 C 4.818722 3.621880 2.561996 1.474535 0.000000 26 C 6.029010 4.740252 3.022841 2.509838 1.403192 27 C 7.234531 6.003407 4.408595 3.781930 2.425133 28 C 7.441880 6.357791 5.225714 4.273816 2.799408 29 C 6.505527 5.579828 4.980140 3.765370 2.424184 30 C 5.137160 4.194990 3.806757 2.486683 1.403465 31 C 8.823912 7.772942 6.629657 5.703855 4.229461 32 H 6.648380 7.853212 9.901746 10.054693 11.397318 33 H 4.703002 5.327488 6.670312 7.270773 8.712160 34 H 3.890115 4.617393 6.277858 6.617853 7.993288 35 H 6.048989 7.114822 9.217573 8.959254 10.007592 36 H 1.083416 2.080862 4.456402 3.863290 4.929412 37 H 4.841064 3.493617 1.079411 2.242191 2.943687 38 H 6.202305 4.847475 2.715476 2.746358 2.167386 39 H 8.161731 6.885378 5.057278 4.654273 3.405949 40 H 6.992182 6.223617 5.923911 4.631454 3.405494 41 H 4.525931 3.821019 4.088934 2.683116 2.151970 42 H 2.696221 3.875687 6.079808 5.882081 7.076252 43 H 2.759988 3.461299 5.186758 5.358087 6.672500 26 27 28 29 30 26 C 0.000000 27 C 1.387456 0.000000 28 C 2.412738 1.401988 0.000000 29 C 2.792767 2.429808 1.403370 0.000000 30 C 2.419219 2.793525 2.413309 1.386298 0.000000 31 C 3.719725 2.452013 1.430053 2.454199 3.720568 32 H 12.515401 13.767802 14.006182 13.022998 11.695790 33 H 9.539849 10.891712 11.470253 10.799473 9.435923 34 H 9.011145 10.296087 10.670042 9.832520 8.481682 35 H 11.275524 12.312897 12.220443 11.065321 9.906074 36 H 6.249568 7.330218 7.334066 6.251301 4.947758 37 H 2.886012 4.217252 5.266128 5.304931 4.318785 38 H 1.082131 2.127594 3.384722 3.874737 3.408389 39 H 2.146455 1.082213 2.157696 3.410502 3.875728 40 H 3.875138 3.410073 2.158498 1.082379 2.145806 41 H 3.398443 3.875183 3.394913 2.141783 1.081673 42 H 8.253809 9.409169 9.546014 8.553283 7.268481 43 H 7.649477 8.905100 9.293950 8.514280 7.193638 31 32 33 34 35 31 C 0.000000 32 H 15.364928 0.000000 33 H 12.886084 4.168060 0.000000 34 H 12.059048 5.368906 4.005213 0.000000 35 H 13.435820 6.276558 7.438595 4.257002 0.000000 36 H 8.654728 6.830465 5.473114 4.522381 5.868242 37 H 6.596849 10.742809 7.281967 7.028597 10.144254 38 H 4.577676 12.501103 9.252645 8.932227 11.560027 39 H 2.674709 14.636843 11.590640 11.111639 13.288180 40 H 2.676815 13.376915 11.438636 10.341758 11.176409 41 H 4.593255 10.975008 9.036784 7.927596 9.030483 42 H 10.869646 4.604976 3.833611 4.586732 6.201386 43 H 10.668096 5.142009 2.752854 4.550816 7.277040 36 37 38 39 40 36 H 0.000000 37 H 5.533047 0.000000 38 H 6.594059 2.220090 0.000000 39 H 8.323410 4.655891 2.447607 0.000000 40 H 6.583466 6.327192 4.957075 4.304332 0.000000 41 H 4.160122 4.808991 4.304256 4.957391 2.470665 42 H 2.674471 7.053265 8.405800 10.323779 8.909901 43 H 3.307657 6.016675 7.586028 9.705591 9.065347 41 42 43 41 H 0.000000 42 H 6.568139 0.000000 43 H 6.723152 1.776280 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): 0.3075502 0.0579311 0.0547746 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 2788.2299538887 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.57D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= -0.011071 0.000245 0.003352 Rot= 1.000000 0.000081 0.000118 0.000456 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= 38084907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2898 134. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2892. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3299 377. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02195 SCF Done: E(RB3LYP) = -1755.12770054 A.U. after 15 cycles NFock= 15 Conv=0.49D-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 0.001126068 -0.000703070 -0.000384883 2 9 0.000473047 0.000345910 0.000388691 3 9 -0.000017472 0.000022904 0.000354311 4 8 -0.000089401 -0.000435142 0.000139115 5 1 -0.000008476 0.000060785 -0.000313295 6 7 -0.000018860 0.000655507 0.000753117 7 7 0.000486585 -0.000697089 -0.000275754 8 7 -0.000329163 -0.000242784 0.001172904 9 7 0.000346553 0.000096681 0.000200095 10 7 0.000016845 -0.000269607 -0.000077167 11 6 -0.000162694 0.000502538 -0.001220297 12 6 0.000061082 -0.000423147 -0.000124613 13 6 -0.000094635 0.000057022 -0.000688874 14 6 0.000623773 0.000866029 -0.000402860 15 6 -0.000223165 -0.000669396 0.000011509 16 6 -0.000014365 0.000067146 0.000366706 17 6 -0.000406086 -0.000569316 -0.000116374 18 6 0.000144802 0.000972770 0.000041868 19 6 -0.000034080 -0.001516866 0.000084086 20 6 -0.000103023 0.000874830 -0.000515060 21 6 -0.000544111 0.000169734 0.000575253 22 6 -0.000902223 0.000501738 0.000157840 23 6 -0.001000277 0.000323321 0.000276120 24 6 0.000573436 -0.000175674 -0.000519097 25 6 0.000153548 -0.000260598 -0.000021965 26 6 -0.000111061 0.000180343 0.000156862 27 6 0.000095586 -0.000124500 -0.000400756 28 6 -0.000062672 -0.000036786 0.000265642 29 6 0.000048111 -0.000169748 -0.000204081 30 6 -0.000134370 0.000348626 0.000290084 31 6 0.000016969 0.000472761 -0.000075962 32 1 0.000057218 0.000065438 -0.000088306 33 1 -0.000029880 -0.000085708 0.000124766 34 1 0.000067565 -0.000147898 -0.000101554 35 1 0.000061715 0.000088600 0.000054230 36 1 0.000059761 0.000006827 0.000001562 37 1 -0.000028853 0.000033851 0.000031277 38 1 0.000028703 -0.000113399 -0.000012192 39 1 0.000002512 -0.000058096 0.000024550 40 1 -0.000003265 0.000071560 0.000007921 41 1 0.000028053 -0.000031640 0.000004925 42 1 0.000003278 -0.000011011 0.000035322 43 1 -0.000157076 -0.000043449 0.000024335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516866 RMS 0.000396761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894012 RMS 0.000228856 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= -1.14D-04 DEPred=-1.56D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 7.1352D-01 3.8337D-01 Trust test= 7.34D-01 RLast= 1.28D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00260 0.00746 0.00998 0.01054 0.01088 Eigenvalues --- 0.01327 0.01394 0.01511 0.01609 0.01632 Eigenvalues --- 0.01690 0.01753 0.01764 0.01775 0.01972 Eigenvalues --- 0.02050 0.02055 0.02115 0.02121 0.02125 Eigenvalues --- 0.02127 0.02156 0.02157 0.02161 0.02189 Eigenvalues --- 0.02192 0.02196 0.02215 0.02264 0.02279 Eigenvalues --- 0.02304 0.02380 0.02445 0.02479 0.02491 Eigenvalues --- 0.02749 0.03268 0.04760 0.05439 0.06775 Eigenvalues --- 0.06902 0.07538 0.09464 0.12007 0.12861 Eigenvalues --- 0.15961 0.15993 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16018 0.16039 Eigenvalues --- 0.16182 0.17175 0.20003 0.21968 0.22007 Eigenvalues --- 0.22085 0.22954 0.23463 0.23540 0.23698 Eigenvalues --- 0.23751 0.23918 0.24690 0.24895 0.24978 Eigenvalues --- 0.24988 0.24993 0.24999 0.25000 0.25110 Eigenvalues --- 0.25376 0.26479 0.26970 0.28290 0.31774 Eigenvalues --- 0.33635 0.34594 0.34807 0.35089 0.35167 Eigenvalues --- 0.35253 0.35492 0.35534 0.35549 0.35692 Eigenvalues --- 0.35719 0.36006 0.36030 0.36120 0.36282 Eigenvalues --- 0.38655 0.40967 0.41048 0.41436 0.42184 Eigenvalues --- 0.42265 0.43245 0.44020 0.45107 0.45230 Eigenvalues --- 0.45340 0.46041 0.46422 0.46645 0.47582 Eigenvalues --- 0.47999 0.48648 0.49865 0.50704 0.52203 Eigenvalues --- 0.52766 0.53423 0.54161 0.54271 0.54900 Eigenvalues --- 0.59124 0.62548 1.30689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.16043173D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62291 0.37709 Iteration 1 RMS(Cart)= 0.01500226 RMS(Int)= 0.00007211 Iteration 2 RMS(Cart)= 0.00013904 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37319 0.00048 -0.00031 0.00188 0.00157 3.37476 R2 3.18433 0.00036 -0.00023 0.00139 0.00116 3.18549 R3 2.58553 -0.00070 0.00005 -0.00113 -0.00108 2.58445 R4 2.63198 0.00020 -0.00144 0.00231 0.00087 2.63284 R5 1.82458 0.00003 -0.00005 0.00016 0.00010 1.82469 R6 2.68024 0.00040 0.00022 0.00040 0.00062 2.68085 R7 2.57702 -0.00003 0.00023 -0.00041 -0.00018 2.57684 R8 2.49892 0.00014 0.00007 0.00002 0.00009 2.49901 R9 2.57358 0.00057 -0.00018 0.00110 0.00092 2.57450 R10 2.49543 -0.00004 -0.00005 0.00002 -0.00003 2.49540 R11 2.55151 0.00005 -0.00017 0.00036 0.00019 2.55169 R12 2.74164 -0.00025 0.00026 -0.00092 -0.00066 2.74098 R13 2.54516 -0.00030 -0.00052 0.00036 -0.00016 2.54501 R14 2.52456 -0.00039 0.00063 -0.00137 -0.00075 2.52381 R15 2.18466 -0.00017 0.00013 -0.00030 -0.00017 2.18449 R16 2.03961 0.00012 -0.00024 0.00063 0.00039 2.03999 R17 2.03694 0.00014 -0.00016 0.00053 0.00037 2.03731 R18 2.95138 -0.00015 0.00023 -0.00085 -0.00061 2.95077 R19 2.05180 -0.00000 -0.00017 0.00035 0.00018 2.05197 R20 2.06072 -0.00004 -0.00025 0.00036 0.00011 2.06084 R21 2.96826 -0.00062 0.00247 -0.00544 -0.00297 2.96528 R22 2.80575 0.00043 -0.00037 0.00142 0.00106 2.80680 R23 2.64738 -0.00023 -0.00052 0.00048 -0.00004 2.64734 R24 2.63900 0.00006 0.00140 -0.00214 -0.00075 2.63826 R25 2.61743 0.00007 -0.00022 0.00055 0.00033 2.61775 R26 2.04282 0.00015 -0.00014 0.00052 0.00038 2.04321 R27 2.63034 0.00037 0.00077 -0.00057 0.00020 2.63053 R28 2.62716 -0.00074 -0.00036 -0.00067 -0.00103 2.62613 R29 2.05465 -0.00003 -0.00021 0.00028 0.00007 2.05472 R30 2.58405 -0.00086 -0.00011 -0.00106 -0.00116 2.58288 R31 2.60515 -0.00033 0.00026 -0.00080 -0.00054 2.60461 R32 2.04736 0.00001 -0.00025 0.00034 0.00009 2.04745 R33 2.66796 -0.00022 -0.00051 0.00028 -0.00023 2.66772 R34 2.03979 -0.00001 -0.00017 0.00027 0.00010 2.03989 R35 2.78647 -0.00005 0.00014 -0.00032 -0.00017 2.78629 R36 2.65165 -0.00011 0.00017 -0.00044 -0.00027 2.65138 R37 2.65216 0.00025 0.00020 0.00006 0.00026 2.65242 R38 2.62191 -0.00025 -0.00016 -0.00011 -0.00027 2.62164 R39 2.04493 0.00012 -0.00033 0.00077 0.00044 2.04538 R40 2.64937 0.00018 0.00019 -0.00003 0.00016 2.64953 R41 2.04509 0.00005 -0.00026 0.00054 0.00028 2.04537 R42 2.65198 -0.00002 0.00012 -0.00023 -0.00011 2.65188 R43 2.70241 -0.00008 -0.00029 0.00033 0.00004 2.70245 R44 2.61972 -0.00023 -0.00021 0.00003 -0.00019 2.61954 R45 2.04540 0.00007 -0.00023 0.00052 0.00029 2.04569 R46 2.04407 -0.00002 -0.00023 0.00034 0.00011 2.04418 A1 1.55272 -0.00046 -0.00021 -0.00072 -0.00091 1.55181 A2 1.92354 -0.00009 -0.00013 -0.00027 -0.00040 1.92313 A3 1.79334 0.00081 -0.00064 0.00339 0.00275 1.79608 A4 1.79053 0.00074 -0.00073 0.00347 0.00274 1.79327 A5 1.90970 -0.00041 0.00051 -0.00190 -0.00139 1.90831 A6 2.11637 0.00029 0.00012 0.00045 0.00057 2.11694 A7 2.25708 0.00013 -0.00062 0.00145 0.00082 2.25790 A8 1.96824 -0.00029 -0.00045 -0.00015 -0.00059 1.96765 A9 2.00557 -0.00089 0.00078 -0.00408 -0.00330 2.00226 A10 2.15301 0.00046 -0.00039 0.00208 0.00169 2.15470 A11 2.12460 0.00043 -0.00040 0.00200 0.00159 2.12619 A12 1.92564 -0.00025 0.00008 -0.00087 -0.00079 1.92484 A13 2.21237 0.00019 0.00026 0.00025 0.00051 2.21288 A14 2.14518 0.00006 -0.00034 0.00062 0.00028 2.14546 A15 1.96786 0.00013 -0.00017 0.00076 0.00058 1.96844 A16 1.87670 0.00010 0.00125 -0.00041 0.00084 1.87754 A17 1.90074 -0.00009 -0.00144 0.00125 -0.00019 1.90055 A18 1.92638 0.00002 0.00136 -0.00148 -0.00011 1.92627 A19 1.88203 -0.00020 -0.00066 -0.00072 -0.00138 1.88066 A20 1.90964 0.00004 -0.00039 0.00066 0.00027 1.90991 A21 1.82944 -0.00028 -0.00159 0.00176 0.00017 1.82961 A22 1.95792 -0.00005 -0.00108 0.00024 -0.00084 1.95708 A23 1.95033 0.00012 -0.00019 0.00001 -0.00018 1.95015 A24 1.94772 0.00031 0.00115 -0.00085 0.00031 1.94803 A25 1.91823 0.00027 0.00044 0.00127 0.00172 1.91995 A26 1.86168 -0.00035 0.00126 -0.00234 -0.00108 1.86060 A27 2.09429 0.00027 -0.00262 0.00455 0.00194 2.09624 A28 2.14185 -0.00042 0.00272 -0.00524 -0.00251 2.13933 A29 2.04641 0.00015 -0.00003 0.00059 0.00056 2.04697 A30 2.07160 -0.00021 0.00060 -0.00122 -0.00062 2.07098 A31 2.14280 0.00012 -0.00102 0.00166 0.00064 2.14344 A32 2.06787 0.00008 0.00050 -0.00067 -0.00017 2.06770 A33 2.05645 -0.00001 -0.00018 0.00024 0.00006 2.05650 A34 2.08463 0.00000 0.00064 -0.00108 -0.00043 2.08420 A35 2.14128 0.00001 -0.00043 0.00088 0.00045 2.14173 A36 2.07374 -0.00033 -0.00004 -0.00117 -0.00121 2.07253 A37 2.06864 0.00028 -0.00018 0.00140 0.00123 2.06987 A38 2.13993 0.00005 0.00023 -0.00026 -0.00003 2.13990 A39 2.06127 0.00062 0.00063 0.00110 0.00173 2.06301 A40 2.03983 -0.00002 0.00219 -0.00310 -0.00091 2.03892 A41 2.07298 0.00027 -0.00161 0.00358 0.00197 2.07495 A42 2.16952 -0.00024 -0.00069 -0.00018 -0.00087 2.16865 A43 2.24180 -0.00030 0.00038 -0.00169 -0.00131 2.24049 A44 2.03675 0.00013 0.00044 -0.00008 0.00036 2.03710 A45 2.00464 0.00017 -0.00082 0.00177 0.00095 2.00559 A46 1.95793 0.00038 0.00050 0.00022 0.00073 1.95866 A47 2.19715 -0.00033 0.00002 -0.00112 -0.00109 2.19606 A48 2.12721 -0.00006 -0.00072 0.00085 0.00014 2.12734 A49 1.95560 0.00005 0.00019 -0.00014 0.00007 1.95567 A50 2.09651 0.00003 -0.00052 0.00099 0.00048 2.09699 A51 2.23094 -0.00007 0.00038 -0.00082 -0.00044 2.23051 A52 1.99007 0.00033 -0.00002 0.00087 0.00086 1.99093 A53 2.10901 -0.00017 0.00001 -0.00056 -0.00054 2.10847 A54 2.18407 -0.00017 -0.00003 -0.00032 -0.00035 2.18372 A55 2.11886 -0.00004 -0.00065 0.00095 0.00030 2.11916 A56 2.08609 0.00006 0.00033 -0.00035 -0.00003 2.08606 A57 2.07824 -0.00001 0.00032 -0.00059 -0.00027 2.07796 A58 2.10642 -0.00002 -0.00017 0.00022 0.00005 2.10648 A59 2.10935 0.00001 0.00015 -0.00023 -0.00008 2.10927 A60 2.06738 0.00001 0.00002 0.00001 0.00003 2.06741 A61 2.09010 0.00008 -0.00031 0.00073 0.00042 2.09052 A62 2.09806 -0.00007 -0.00016 0.00003 -0.00012 2.09794 A63 2.09502 -0.00001 0.00047 -0.00076 -0.00030 2.09473 A64 2.09482 -0.00006 0.00060 -0.00118 -0.00058 2.09424 A65 2.09348 0.00012 -0.00023 0.00069 0.00046 2.09394 A66 2.09488 -0.00006 -0.00037 0.00049 0.00012 2.09501 A67 2.09063 0.00000 -0.00042 0.00071 0.00030 2.09093 A68 2.09407 0.00000 0.00050 -0.00082 -0.00032 2.09375 A69 2.09848 -0.00001 -0.00009 0.00010 0.00002 2.09850 A70 2.10616 0.00002 -0.00003 0.00011 0.00008 2.10624 A71 2.08422 -0.00004 0.00044 -0.00088 -0.00045 2.08377 A72 2.09281 0.00002 -0.00041 0.00077 0.00036 2.09317 A73 3.14697 -0.00049 -0.00282 -0.01293 -0.01575 3.13122 A74 3.14262 -0.00006 -0.00066 -0.00119 -0.00184 3.14077 D1 -0.01868 0.00052 0.01012 0.00390 0.01402 -0.00466 D2 3.07791 0.00024 0.00581 0.00291 0.00872 3.08663 D3 0.01248 -0.00052 -0.01056 -0.00319 -0.01375 -0.00127 D4 3.13768 -0.00014 -0.00269 -0.00146 -0.00413 3.13354 D5 -2.84345 0.00020 -0.00205 0.01266 0.01061 -2.83285 D6 -0.72696 0.00037 -0.00227 0.01289 0.01062 -0.71634 D7 1.36290 -0.00003 -0.00153 0.01006 0.00854 1.37144 D8 0.00015 0.00016 0.00211 0.00073 0.00284 0.00298 D9 3.13782 -0.00005 -0.00030 -0.00090 -0.00120 3.13662 D10 -0.00168 -0.00007 -0.00080 -0.00011 -0.00091 -0.00260 D11 -3.14095 -0.00006 0.00039 -0.00221 -0.00182 3.14042 D12 -0.00236 0.00013 0.00180 0.00087 0.00268 0.00032 D13 -3.13573 0.00011 0.00102 0.00145 0.00248 -3.13325 D14 0.00138 -0.00019 -0.00245 -0.00100 -0.00346 -0.00208 D15 -3.13636 0.00002 -0.00009 0.00060 0.00051 -3.13586 D16 0.00266 -0.00005 -0.00064 -0.00050 -0.00113 0.00153 D17 -3.14115 -0.00005 -0.00177 0.00150 -0.00027 -3.14142 D18 3.13517 -0.00002 0.00023 -0.00115 -0.00092 3.13425 D19 -0.00865 -0.00002 -0.00090 0.00085 -0.00005 -0.00870 D20 1.76893 0.00015 0.00419 -0.00459 -0.00039 1.76854 D21 -0.35849 -0.00002 0.00173 -0.00293 -0.00120 -0.35969 D22 -2.42608 -0.00008 0.00229 -0.00417 -0.00188 -2.42796 D23 -1.36264 0.00012 0.00324 -0.00386 -0.00062 -1.36326 D24 2.79313 -0.00004 0.00077 -0.00220 -0.00143 2.79170 D25 0.72554 -0.00010 0.00133 -0.00344 -0.00211 0.72343 D26 0.01996 -0.00038 -0.00679 -0.00355 -0.01034 0.00963 D27 -3.07869 -0.00010 -0.00270 -0.00255 -0.00524 -3.08393 D28 -0.01060 -0.00001 -0.00133 0.00113 -0.00020 -0.01080 D29 3.13991 0.00009 0.00166 0.00132 0.00298 -3.14029 D30 1.15398 -0.00028 -0.01488 -0.00224 -0.01713 1.13685 D31 -0.96922 -0.00022 -0.01321 -0.00317 -0.01639 -0.98561 D32 -3.03089 -0.00016 -0.01579 -0.00056 -0.01635 -3.04724 D33 -3.03010 -0.00006 -0.01245 -0.00329 -0.01574 -3.04583 D34 1.12989 -0.00000 -0.01077 -0.00422 -0.01500 1.11489 D35 -0.93178 0.00006 -0.01335 -0.00161 -0.01496 -0.94674 D36 -0.94498 -0.00012 -0.01254 -0.00378 -0.01632 -0.96130 D37 -3.06818 -0.00006 -0.01087 -0.00471 -0.01558 -3.08376 D38 1.15333 0.00001 -0.01344 -0.00210 -0.01554 1.13780 D39 -0.02645 -0.00002 -0.00112 0.00465 0.00354 -0.02291 D40 -3.12876 -0.00009 -0.00376 0.00769 0.00393 -3.12483 D41 2.02060 -0.00020 -0.00308 0.00648 0.00340 2.02400 D42 -1.08171 -0.00027 -0.00572 0.00952 0.00380 -1.07792 D43 -2.16732 0.00009 -0.00107 0.00607 0.00500 -2.16232 D44 1.01355 0.00002 -0.00372 0.00911 0.00539 1.01895 D45 0.10519 0.00010 0.00123 0.00232 0.00355 0.10874 D46 -3.03574 0.00005 -0.00093 0.00391 0.00298 -3.03275 D47 -1.91821 0.00020 0.00303 -0.00065 0.00238 -1.91583 D48 1.22405 0.00016 0.00087 0.00095 0.00182 1.22587 D49 2.25081 -0.00012 0.00062 0.00106 0.00169 2.25249 D50 -0.89011 -0.00016 -0.00154 0.00266 0.00112 -0.88899 D51 -3.12082 -0.00001 -0.00139 0.00160 0.00020 -3.12062 D52 -0.02606 -0.00010 0.00075 -0.00415 -0.00341 -0.02947 D53 -0.01640 0.00004 0.00117 -0.00142 -0.00025 -0.01665 D54 3.07835 -0.00005 0.00331 -0.00716 -0.00385 3.07450 D55 0.06105 -0.00017 0.00382 -0.00887 -0.00506 0.05600 D56 -3.12540 0.00004 0.00110 -0.00101 0.00008 -3.12532 D57 -3.04227 -0.00025 0.00129 -0.00600 -0.00471 -3.04698 D58 0.05446 -0.00003 -0.00143 0.00186 0.00043 0.05489 D59 3.14077 -0.00009 -0.00142 0.00002 -0.00140 3.13936 D60 -0.04486 -0.00000 -0.00057 0.00118 0.00061 -0.04425 D61 0.04398 -0.00001 -0.00343 0.00545 0.00202 0.04600 D62 3.14154 0.00008 -0.00257 0.00661 0.00404 -3.13761 D63 -3.11572 0.00003 0.00093 -0.00007 0.00086 -3.11485 D64 0.06951 0.00006 0.00070 0.00065 0.00136 0.07087 D65 0.07059 -0.00005 0.00009 -0.00129 -0.00120 0.06939 D66 -3.02737 -0.00003 -0.00014 -0.00056 -0.00070 -3.02807 D67 -0.03274 0.00006 -0.00026 0.00159 0.00133 -0.03141 D68 3.06334 0.00004 -0.00003 0.00087 0.00084 3.06418 D69 3.06648 0.00020 -0.00169 0.00589 0.00419 3.07067 D70 -0.02946 -0.00001 0.00097 -0.00195 -0.00097 -0.03043 D71 0.05880 0.00019 0.00155 0.00227 0.00382 0.06262 D72 -3.13188 -0.00011 -0.00311 0.00117 -0.00195 -3.13382 D73 -3.08345 0.00023 0.00368 0.00070 0.00438 -3.07908 D74 0.00905 -0.00007 -0.00099 -0.00040 -0.00139 0.00766 D75 -0.00414 0.00043 0.00931 0.00194 0.01126 0.00712 D76 3.12809 0.00031 0.00617 0.00174 0.00792 3.13601 D77 -3.12778 0.00001 0.00069 0.00003 0.00073 -3.12705 D78 0.00445 -0.00010 -0.00245 -0.00017 -0.00261 0.00184 D79 -3.01409 -0.00010 -0.00100 -0.00322 -0.00422 -3.01831 D80 0.12498 -0.00007 -0.00080 -0.00258 -0.00338 0.12161 D81 0.13746 0.00002 0.00234 -0.00301 -0.00067 0.13679 D82 -3.00665 0.00004 0.00254 -0.00238 0.00017 -3.00648 D83 3.14068 0.00002 -0.00023 0.00114 0.00091 3.14159 D84 0.00762 0.00002 -0.00034 0.00137 0.00103 0.00865 D85 0.00160 -0.00001 -0.00043 0.00050 0.00007 0.00167 D86 -3.13146 -0.00000 -0.00054 0.00073 0.00019 -3.13127 D87 3.14117 -0.00002 0.00021 -0.00106 -0.00085 3.14032 D88 0.00262 -0.00003 0.00022 -0.00136 -0.00114 0.00148 D89 -0.00288 0.00001 0.00040 -0.00043 -0.00003 -0.00292 D90 -3.14143 -0.00000 0.00041 -0.00073 -0.00032 3.14143 D91 0.00029 0.00000 0.00015 -0.00019 -0.00004 0.00025 D92 -3.13885 0.00000 0.00006 -0.00008 -0.00002 -3.13887 D93 3.13355 0.00000 0.00026 -0.00042 -0.00016 3.13339 D94 -0.00559 -0.00000 0.00017 -0.00031 -0.00014 -0.00573 D95 -0.00094 0.00000 0.00016 -0.00019 -0.00002 -0.00097 D96 3.14152 -0.00000 0.00009 -0.00025 -0.00016 3.14136 D97 3.13820 0.00000 0.00025 -0.00029 -0.00004 3.13816 D98 -0.00252 -0.00000 0.00018 -0.00035 -0.00018 -0.00270 D99 -0.00032 -0.00000 -0.00019 0.00025 0.00006 -0.00026 D100 3.14084 0.00000 -0.00019 0.00034 0.00015 3.14098 D101 3.14040 0.00000 -0.00011 0.00031 0.00020 3.14060 D102 -0.00163 0.00001 -0.00012 0.00040 0.00028 -0.00134 D103 0.00225 -0.00000 -0.00010 0.00006 -0.00003 0.00222 D104 3.14079 0.00001 -0.00010 0.00036 0.00025 3.14104 D105 -3.13890 -0.00001 -0.00009 -0.00003 -0.00012 -3.13902 D106 -0.00037 0.00000 -0.00010 0.00027 0.00017 -0.00020 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.088351 0.001800 NO RMS Displacement 0.015016 0.001200 NO Predicted change in Energy=-4.599169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.117233 5.339767 7.715988 2 9 0 -0.412074 7.472421 1.426046 3 9 0 2.942642 10.173895 4.786006 4 8 0 2.663500 5.920612 5.013266 5 1 0 1.725455 5.725921 4.892774 6 7 0 5.308481 6.035308 1.682222 7 7 0 4.969535 8.104666 2.526092 8 7 0 4.771666 7.159617 3.487220 9 7 0 1.859986 7.726168 8.746139 10 7 0 -0.023394 9.126464 15.995252 11 6 0 5.286376 7.381715 1.467464 12 6 0 4.978690 5.934344 2.958870 13 6 0 4.388075 7.526670 4.837026 14 6 0 2.864282 7.321676 5.109511 15 6 0 1.981697 8.117169 4.084572 16 6 0 1.144536 7.429808 3.196175 17 6 0 0.397392 8.160746 2.287088 18 6 0 0.404813 9.552341 2.253578 19 6 0 1.256287 10.237044 3.112306 20 6 0 2.022212 9.508679 3.978905 21 6 0 2.515667 7.835901 6.458638 22 6 0 2.160948 7.120024 7.581762 23 6 0 1.701900 5.504614 9.341372 24 6 0 1.611075 6.858575 9.730518 25 6 0 1.260808 7.330818 11.082659 26 6 0 1.140127 6.440152 12.160017 27 6 0 0.809805 6.900978 13.426179 28 6 0 0.593451 8.270543 13.634227 29 6 0 0.712450 9.170070 12.563725 30 6 0 1.044358 8.700081 11.302577 31 6 0 0.252466 8.750116 14.937630 32 1 0 5.514834 7.836324 0.515362 33 1 0 4.880404 5.025497 3.530387 34 1 0 1.090151 6.350614 3.158560 35 1 0 -0.286392 10.060498 1.585555 36 1 0 2.539073 8.910967 6.591201 37 1 0 1.533823 4.628747 9.949522 38 1 0 1.310020 5.379732 12.025250 39 1 0 0.721266 6.207170 14.252192 40 1 0 0.544751 10.227346 12.724742 41 1 0 1.136136 9.391571 10.475800 42 1 0 4.661673 8.567139 4.984173 43 1 0 4.938814 6.903493 5.542455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.106968 0.000000 3 F 5.712695 5.462730 0.000000 4 O 2.817888 4.973472 4.268487 0.000000 5 H 2.876308 4.431422 4.612745 0.965583 0.000000 6 N 6.861062 5.903869 5.688460 4.254990 4.820937 7 N 6.535695 5.529155 3.673855 4.034095 4.667298 8 N 5.314165 5.587258 3.757399 2.882415 3.648351 9 N 2.611952 7.668794 4.779766 4.223743 4.343675 10 N 9.352409 14.667948 11.642236 11.751633 11.742537 11 C 7.297744 5.699322 4.929714 4.646183 5.211003 12 C 5.583156 5.811676 5.045563 3.095293 3.790378 13 C 4.269390 5.888902 3.016568 2.363185 3.214864 14 C 3.358536 4.932054 2.871576 1.418646 1.972394 15 C 4.573785 3.635052 2.376036 2.480361 2.537108 16 C 5.073768 2.357585 3.645649 2.808335 2.473691 17 C 6.355213 1.367633 4.095810 4.193506 3.805486 18 C 7.107467 2.382894 3.638694 5.089892 4.832282 19 C 6.776314 3.642807 2.376773 4.921939 4.872414 20 C 5.599522 4.072982 1.393239 3.788849 3.902881 21 C 2.823183 5.833590 2.906238 2.404014 2.743789 22 C 1.785845 6.681128 4.213481 2.878944 3.060039 23 C 1.685689 8.425766 6.640254 4.453114 4.454162 24 C 2.573189 8.569376 6.100214 4.923397 4.969885 25 C 4.004025 9.801467 7.110519 6.386998 6.411417 26 C 4.681343 10.894634 8.459665 7.325751 7.325678 27 C 6.062427 12.075709 9.482277 8.670318 8.662458 28 C 6.777677 12.275495 9.350533 9.172145 9.174396 29 C 6.336023 11.322299 8.153179 8.448372 8.469465 30 C 5.030545 10.058539 6.945596 7.064170 7.098950 31 C 8.201215 13.588120 10.598096 10.597743 10.593139 32 H 8.344190 6.007497 5.506252 5.659611 6.162380 33 H 5.025250 6.198872 5.642473 2.813330 3.507191 34 H 4.779839 2.552790 4.549482 2.469871 1.949705 35 H 8.102156 2.596032 4.547791 6.131046 5.811522 36 H 3.767832 6.120255 2.239773 3.383428 3.700155 37 H 2.415490 9.193620 7.706837 5.226060 5.177955 38 H 4.384395 10.940205 8.834936 7.161869 7.152947 39 H 6.739664 12.938135 10.501337 9.445217 9.425428 40 H 7.172777 11.669004 8.293146 9.083166 9.110248 41 H 4.999623 9.379667 6.020735 6.649788 6.704810 42 H 4.934868 6.292980 2.361356 3.316271 4.086839 43 H 3.889834 6.774992 3.905438 2.534394 3.483452 6 7 8 9 10 6 N 0.000000 7 N 2.260364 0.000000 8 N 2.193230 1.362364 0.000000 9 N 8.040525 6.964304 6.037805 0.000000 10 N 15.583548 14.401100 13.539274 7.619553 0.000000 11 C 1.363606 1.320508 2.096108 8.052199 15.565810 12 C 1.322417 2.213070 1.350298 6.813914 14.323328 13 C 3.608891 2.452058 1.450464 4.659635 12.104809 14 C 4.401723 3.423334 2.509224 3.794375 11.405932 15 C 4.601405 3.369895 3.009595 4.679519 12.120369 16 C 4.644903 3.941454 3.648805 5.603731 12.963760 17 C 5.385364 4.578729 4.645089 6.636819 13.748579 18 C 6.061513 4.796532 5.129952 6.899694 13.754938 19 C 6.009992 4.321908 4.687111 6.197501 12.993893 20 C 5.304585 3.573322 3.649568 5.092169 12.195212 21 C 5.818599 4.643126 3.791599 2.382146 9.952858 22 C 6.774079 5.866641 4.856202 1.346759 8.920984 23 C 8.482431 7.992856 6.814220 2.305340 7.769720 24 C 8.895148 8.045853 7.004194 1.335543 6.860153 25 C 10.316502 9.357795 8.369357 2.444308 5.385823 26 C 11.283761 10.499880 9.429905 3.718413 4.824840 27 C 12.605872 11.728773 10.702624 4.866888 3.499592 28 C 13.041404 11.940197 11.029660 5.078766 2.586027 29 C 12.221184 10.954996 10.144067 4.239771 3.509807 30 C 10.855183 9.632664 8.794638 2.854668 4.831469 31 C 14.444352 13.293367 12.412282 6.478206 1.155985 32 H 2.155876 2.100570 3.137223 9.006427 16.491313 33 H 2.149113 3.240036 2.137324 6.604590 14.008497 34 H 4.480324 4.304224 3.783657 5.805672 13.180515 35 H 6.893047 5.686357 6.133138 7.831347 14.442332 36 H 6.327489 4.804412 4.205520 2.551209 9.749300 37 H 9.196451 8.887826 7.658347 3.338941 7.694493 38 H 11.108362 10.538089 9.383440 4.069495 5.619333 39 H 13.381936 12.615454 11.541123 5.824144 3.480668 40 H 12.735916 11.317992 10.611767 4.880063 3.497280 41 H 10.295630 8.919021 8.187732 2.507839 5.646161 42 H 4.210869 2.520084 2.057690 4.765403 11.979422 43 H 3.973890 3.246876 2.077867 4.518802 11.782448 11 12 13 14 15 11 C 0.000000 12 C 2.100915 0.000000 13 C 3.490259 2.532153 0.000000 14 C 4.374317 3.319739 1.561479 0.000000 15 C 4.279142 3.874777 2.589504 1.569161 0.000000 16 C 4.488384 4.122313 3.636251 2.574893 1.400911 17 C 5.018051 5.137748 4.778053 3.841310 2.396429 18 C 5.399931 5.874325 5.161776 4.379636 2.810485 19 C 5.205769 5.691489 4.486522 3.882505 2.442415 20 C 4.635308 4.749432 3.203442 2.601987 1.396105 21 C 5.726686 4.683031 2.496230 1.485295 2.449576 22 C 6.871785 5.542260 3.557953 2.578249 3.640984 23 C 8.852706 7.187374 5.620798 4.749893 5.876875 24 C 9.058674 7.619072 5.666070 4.810270 5.796389 25 C 10.423999 9.042607 6.987567 6.184634 7.078929 26 C 11.506894 9.982560 8.084298 7.311595 8.290562 27 C 12.778172 11.308340 9.325720 8.576994 9.493054 28 C 13.070719 11.775033 9.609541 8.872869 9.651252 29 C 12.134497 10.996543 8.712799 7.975728 8.638033 30 C 10.791768 9.630458 7.372970 6.600468 7.301916 31 C 14.445004 13.181671 10.982817 10.269076 11.008166 32 H 1.079518 3.142563 4.476857 5.328836 5.030029 33 H 3.157884 1.078098 2.864534 3.439595 4.274115 34 H 4.640181 3.915852 3.882868 2.810109 2.184736 35 H 6.184300 6.828779 6.232415 5.463164 3.894335 36 H 6.011570 5.292055 2.900382 2.197046 2.687745 37 H 9.675009 7.901956 6.533171 5.696287 6.838663 38 H 11.458018 9.796223 8.108904 7.349443 8.426094 39 H 13.626043 12.072250 10.189795 9.456386 10.421961 40 H 12.542206 11.552573 9.180461 8.474366 9.009450 41 H 10.119987 9.122603 6.771170 6.005665 6.571672 42 H 3.763341 3.336760 1.085857 2.190321 2.862522 43 H 4.117651 2.759665 1.090547 2.160093 3.513257 16 17 18 19 20 16 C 0.000000 17 C 1.385256 0.000000 18 C 2.437381 1.392018 0.000000 19 C 2.810711 2.393679 1.389691 0.000000 20 C 2.388448 2.705403 2.365299 1.366802 0.000000 21 C 3.562103 4.689823 5.008433 4.306908 3.031627 22 C 4.512476 5.676866 6.114714 5.523609 4.324986 23 C 6.463782 7.649817 8.264584 7.835542 6.700089 24 C 6.575835 7.653321 8.038412 7.439130 6.346112 25 C 7.887962 8.876729 9.144428 8.483672 7.469012 26 C 9.018309 10.049220 10.409800 9.812795 8.782057 27 C 10.249132 11.217685 11.490029 10.849178 9.875274 28 C 10.486347 11.349364 11.454159 10.724612 9.838679 29 C 9.537620 10.330888 10.321816 9.526988 8.690758 30 C 8.205936 9.054749 9.111517 8.335928 7.432779 31 C 11.849083 12.665092 12.710308 11.960639 11.126593 32 H 5.143104 5.425171 5.663782 5.535594 5.195316 33 H 4.455235 5.610078 6.492571 6.361543 5.335668 34 H 1.081219 2.125078 3.397019 3.890254 3.393388 35 H 3.400320 2.137467 1.087310 2.177613 3.370798 36 H 3.957874 4.865698 4.876618 3.937858 2.729194 37 H 7.321556 8.513482 9.205650 8.847459 7.726612 38 H 9.065471 10.168516 10.663753 10.150711 9.071885 39 H 11.131465 12.127863 12.460218 11.858464 10.868894 40 H 9.948847 10.641295 10.493831 9.638739 8.898823 41 H 7.539332 8.313584 8.256247 7.412847 6.558086 42 H 4.106180 5.061968 5.152440 4.229554 2.977217 43 H 4.492058 5.727357 6.195989 5.529846 4.211681 21 22 23 24 25 21 C 0.000000 22 C 1.378301 0.000000 23 C 3.795690 2.432386 0.000000 24 C 3.532513 2.233353 1.411699 0.000000 25 C 4.817816 3.620906 2.561574 1.474444 0.000000 26 C 6.028760 4.739696 3.022512 2.509847 1.403050 27 C 7.233995 6.002564 4.408097 3.781764 2.424924 28 C 7.441298 6.357128 5.225670 4.274126 2.799813 29 C 6.504128 5.578601 4.979773 3.765315 2.424274 30 C 5.135689 4.193782 3.806533 2.486700 1.403601 31 C 8.823331 7.772277 6.629649 5.704187 4.229889 32 H 6.657141 7.854658 9.893117 10.055567 11.402633 33 H 4.697340 5.310002 6.640781 7.245019 8.686356 34 H 3.889561 4.615552 6.270336 6.612111 7.986317 35 H 6.045436 7.112690 9.212062 8.955061 10.001998 36 H 1.083461 2.081265 4.457301 3.863781 4.929911 37 H 4.841087 3.493714 1.079463 2.241889 2.942740 38 H 6.202702 4.847399 2.715210 2.746526 2.167403 39 H 8.161625 6.884810 5.056815 4.654205 3.405823 40 H 6.990535 6.222361 5.923714 4.631527 3.405738 41 H 4.523363 3.819113 4.088454 2.682738 2.151866 42 H 2.704460 3.885259 6.092987 5.895179 7.091255 43 H 2.753256 3.452854 5.183266 5.349368 6.663647 26 27 28 29 30 26 C 0.000000 27 C 1.387314 0.000000 28 C 2.412982 1.402071 0.000000 29 C 2.792551 2.429421 1.403313 0.000000 30 C 2.419019 2.793112 2.413382 1.386199 0.000000 31 C 3.720082 2.452432 1.430076 2.454256 3.720646 32 H 12.517401 13.773212 14.018316 13.038589 11.708767 33 H 9.511121 10.863420 11.445343 10.777315 9.414071 34 H 9.002041 10.286180 10.661728 9.825941 8.476267 35 H 11.267702 12.303845 12.212640 11.059420 9.901623 36 H 6.250895 7.331258 7.334835 6.250978 4.947293 37 H 2.884869 4.215967 5.265361 5.303991 4.318112 38 H 1.082366 2.127676 3.385124 3.874753 3.408453 39 H 2.146374 1.082361 2.157713 3.410246 3.875464 40 H 3.875077 3.409838 2.158382 1.082535 2.145857 41 H 3.398158 3.874827 3.395125 2.141962 1.081731 42 H 8.271523 9.427643 9.563568 8.567934 7.281817 43 H 7.644399 8.899541 9.285892 8.502809 7.181471 31 32 33 34 35 31 C 0.000000 32 H 15.379510 0.000000 33 H 12.861406 4.170567 0.000000 34 H 12.050137 5.363922 4.032395 0.000000 35 H 13.427039 6.304481 7.471906 4.258222 0.000000 36 H 8.655479 6.850243 5.472411 4.520820 5.861840 37 H 6.596118 10.730348 7.249987 7.019888 10.137704 38 H 4.578195 12.497712 9.221486 8.922395 11.551854 39 H 2.675103 14.640113 11.560790 11.100690 13.278072 40 H 2.676660 13.397301 11.418987 10.336264 11.171398 41 H 4.593502 10.991002 9.017811 7.924111 9.028151 42 H 10.887877 4.607846 3.834654 4.582753 6.185796 43 H 10.660262 5.145253 2.752943 4.560794 7.275061 36 37 38 39 40 36 H 0.000000 37 H 5.534099 0.000000 38 H 6.596141 2.218718 0.000000 39 H 8.325006 4.654528 2.447561 0.000000 40 H 6.582591 6.326485 4.957246 4.304193 0.000000 41 H 4.158043 4.808286 4.304171 4.957183 2.471031 42 H 2.684434 7.067466 8.424364 10.343714 8.923101 43 H 3.299785 6.015869 7.583971 9.702170 9.052129 41 42 43 41 H 0.000000 42 H 6.577771 0.000000 43 H 6.707369 1.776571 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): 0.3067355 0.0580121 0.0547690 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 2788.2329199965 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.55D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.004748 0.000102 -0.001006 Rot= 1.000000 -0.000064 -0.000020 -0.000120 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1218 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 3348 1784. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02197 SCF Done: E(RB3LYP) = -1755.12773282 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000225394 -0.000283912 -0.000294279 2 9 0.000220439 0.000113008 0.000216257 3 9 -0.000101200 0.000249602 -0.000057510 4 8 0.000006962 -0.000375536 0.000346010 5 1 0.000126585 0.000050165 -0.000104260 6 7 -0.000072209 -0.000281323 0.000148141 7 7 -0.000149535 0.000334676 0.000011869 8 7 0.000041178 0.000000140 0.000030428 9 7 -0.000057101 0.000006813 -0.000242407 10 7 0.000002253 0.000410913 -0.000098850 11 6 0.000004460 -0.000106847 0.000437963 12 6 0.000069769 -0.000091347 -0.000449758 13 6 0.000135348 0.000013022 -0.000206912 14 6 0.000206638 0.000481184 -0.000549361 15 6 -0.000152483 -0.000631964 -0.000134462 16 6 0.000077221 0.000199269 0.000148403 17 6 -0.000243358 -0.000483300 -0.000178788 18 6 0.000129613 0.000665168 0.000072393 19 6 0.000185699 -0.000641874 0.000111026 20 6 -0.000408036 0.000711892 -0.000155198 21 6 -0.000071046 0.000070195 0.000356604 22 6 0.000081300 0.000268334 0.000265982 23 6 0.000182202 0.000191379 0.000257369 24 6 -0.000055695 -0.000246527 -0.000196743 25 6 0.000012567 -0.000063712 0.000028598 26 6 -0.000044331 -0.000016570 0.000114858 27 6 0.000020632 -0.000186778 0.000037204 28 6 -0.000015616 0.000551452 -0.000098521 29 6 0.000052793 -0.000015500 -0.000177245 30 6 -0.000054499 0.000264606 0.000127466 31 6 0.000017993 -0.000905849 0.000144830 32 1 -0.000026197 -0.000018173 0.000089358 33 1 0.000026421 0.000034873 -0.000029300 34 1 -0.000039156 -0.000019887 -0.000059448 35 1 0.000046874 -0.000015658 0.000066012 36 1 0.000002486 -0.000072442 0.000007666 37 1 0.000022946 0.000048076 -0.000009700 38 1 -0.000009091 0.000039080 0.000034684 39 1 0.000010847 -0.000003723 -0.000047431 40 1 0.000015479 -0.000015145 -0.000034005 41 1 -0.000005143 -0.000032429 0.000056893 42 1 0.000029453 -0.000150056 0.000079501 43 1 0.000001932 -0.000045294 -0.000065337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905849 RMS 0.000226664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921080 RMS 0.000143379 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= -3.23D-05 DEPred=-4.60D-05 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 7.1352D-01 1.9290D-01 Trust test= 7.02D-01 RLast= 6.43D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00257 0.00782 0.00959 0.01023 0.01087 Eigenvalues --- 0.01199 0.01419 0.01511 0.01607 0.01652 Eigenvalues --- 0.01691 0.01755 0.01772 0.01929 0.01979 Eigenvalues --- 0.02050 0.02055 0.02115 0.02120 0.02121 Eigenvalues --- 0.02144 0.02156 0.02157 0.02185 0.02188 Eigenvalues --- 0.02192 0.02193 0.02230 0.02262 0.02294 Eigenvalues --- 0.02306 0.02417 0.02445 0.02480 0.02501 Eigenvalues --- 0.03080 0.03981 0.04935 0.05444 0.06783 Eigenvalues --- 0.06829 0.07557 0.09473 0.12510 0.12926 Eigenvalues --- 0.15797 0.15993 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16018 0.16045 Eigenvalues --- 0.16166 0.17155 0.19811 0.21581 0.22006 Eigenvalues --- 0.22133 0.22956 0.23241 0.23536 0.23667 Eigenvalues --- 0.23741 0.23971 0.24573 0.24842 0.24979 Eigenvalues --- 0.24991 0.24997 0.24999 0.25073 0.25250 Eigenvalues --- 0.25818 0.26341 0.26972 0.28814 0.31480 Eigenvalues --- 0.33485 0.34592 0.34934 0.35144 0.35175 Eigenvalues --- 0.35346 0.35503 0.35533 0.35550 0.35698 Eigenvalues --- 0.35708 0.36013 0.36034 0.36129 0.36641 Eigenvalues --- 0.38702 0.41007 0.41167 0.41444 0.42151 Eigenvalues --- 0.42257 0.43279 0.43808 0.45106 0.45186 Eigenvalues --- 0.45421 0.45964 0.46430 0.46665 0.47792 Eigenvalues --- 0.48323 0.48646 0.49775 0.50761 0.52515 Eigenvalues --- 0.52722 0.53351 0.53777 0.54253 0.55012 Eigenvalues --- 0.59267 0.63226 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.88295477D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08321 -0.05732 -0.02589 Iteration 1 RMS(Cart)= 0.00657889 RMS(Int)= 0.00004918 Iteration 2 RMS(Cart)= 0.00005323 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37476 0.00019 0.00015 0.00112 0.00127 3.37603 R2 3.18549 0.00013 0.00011 0.00070 0.00081 3.18630 R3 2.58445 -0.00032 -0.00009 -0.00078 -0.00088 2.58358 R4 2.63284 0.00002 0.00017 0.00064 0.00081 2.63365 R5 1.82469 -0.00012 0.00001 -0.00007 -0.00006 1.82463 R6 2.68085 0.00029 0.00004 0.00062 0.00066 2.68151 R7 2.57684 0.00009 -0.00003 -0.00000 -0.00003 2.57681 R8 2.49901 -0.00043 0.00000 -0.00044 -0.00044 2.49857 R9 2.57450 -0.00017 0.00009 0.00016 0.00025 2.57474 R10 2.49540 -0.00007 0.00000 -0.00008 -0.00007 2.49532 R11 2.55169 0.00021 0.00003 0.00037 0.00039 2.55209 R12 2.74098 -0.00022 -0.00007 -0.00066 -0.00074 2.74024 R13 2.54501 -0.00023 0.00002 -0.00024 -0.00022 2.54479 R14 2.52381 0.00001 -0.00011 -0.00038 -0.00048 2.52333 R15 2.18449 0.00004 -0.00002 -0.00006 -0.00009 2.18441 R16 2.03999 -0.00009 0.00005 0.00001 0.00006 2.04005 R17 2.03731 -0.00005 0.00004 0.00008 0.00012 2.03744 R18 2.95077 0.00002 -0.00007 -0.00023 -0.00030 2.95047 R19 2.05197 -0.00013 0.00003 -0.00011 -0.00009 2.05188 R20 2.06084 -0.00001 0.00003 0.00004 0.00007 2.06091 R21 2.96528 0.00021 -0.00042 -0.00086 -0.00127 2.96401 R22 2.80680 0.00025 0.00011 0.00102 0.00114 2.80794 R23 2.64734 -0.00012 0.00003 -0.00011 -0.00007 2.64726 R24 2.63826 0.00065 -0.00016 0.00055 0.00039 2.63865 R25 2.61775 -0.00002 0.00004 0.00013 0.00018 2.61793 R26 2.04321 0.00003 0.00004 0.00023 0.00027 2.04348 R27 2.63053 0.00030 -0.00004 0.00036 0.00032 2.63086 R28 2.62613 -0.00038 -0.00006 -0.00082 -0.00088 2.62526 R29 2.05472 -0.00008 0.00002 -0.00008 -0.00006 2.05465 R30 2.58288 -0.00054 -0.00009 -0.00108 -0.00117 2.58171 R31 2.60461 -0.00011 -0.00006 -0.00040 -0.00046 2.60415 R32 2.04745 -0.00007 0.00002 -0.00015 -0.00012 2.04732 R33 2.66772 -0.00017 0.00002 -0.00022 -0.00021 2.66752 R34 2.03989 -0.00005 0.00002 -0.00002 -0.00000 2.03989 R35 2.78629 0.00009 -0.00002 0.00009 0.00006 2.78636 R36 2.65138 0.00005 -0.00003 -0.00005 -0.00008 2.65130 R37 2.65242 0.00017 0.00001 0.00031 0.00032 2.65274 R38 2.62164 -0.00016 -0.00001 -0.00029 -0.00030 2.62134 R39 2.04538 -0.00005 0.00006 0.00013 0.00019 2.04557 R40 2.64953 0.00008 -0.00000 0.00014 0.00014 2.64967 R41 2.04537 -0.00004 0.00004 0.00008 0.00012 2.04549 R42 2.65188 0.00008 -0.00002 0.00005 0.00003 2.65191 R43 2.70245 -0.00013 0.00002 -0.00014 -0.00012 2.70233 R44 2.61954 -0.00017 -0.00000 -0.00027 -0.00027 2.61927 R45 2.04569 -0.00002 0.00004 0.00011 0.00015 2.04584 R46 2.04418 -0.00006 0.00002 -0.00004 -0.00001 2.04416 A1 1.55181 -0.00017 -0.00006 -0.00070 -0.00077 1.55104 A2 1.92313 -0.00004 -0.00002 -0.00031 -0.00034 1.92279 A3 1.79608 -0.00021 0.00027 0.00046 0.00073 1.79681 A4 1.79327 -0.00035 0.00028 0.00018 0.00046 1.79373 A5 1.90831 0.00016 -0.00015 -0.00013 -0.00029 1.90802 A6 2.11694 -0.00018 0.00004 -0.00032 -0.00028 2.11666 A7 2.25790 0.00003 0.00011 0.00045 0.00056 2.25847 A8 1.96765 -0.00008 -0.00002 -0.00041 -0.00043 1.96722 A9 2.00226 0.00035 -0.00033 -0.00032 -0.00065 2.00162 A10 2.15470 -0.00015 0.00017 0.00027 0.00044 2.15514 A11 2.12619 -0.00020 0.00016 0.00005 0.00021 2.12640 A12 1.92484 0.00005 -0.00007 -0.00019 -0.00026 1.92458 A13 2.21288 -0.00003 0.00002 0.00005 0.00007 2.21295 A14 2.14546 -0.00001 0.00005 0.00015 0.00019 2.14565 A15 1.96844 -0.00013 0.00006 -0.00012 -0.00006 1.96839 A16 1.87754 0.00009 -0.00002 0.00089 0.00087 1.87841 A17 1.90055 -0.00003 0.00008 -0.00053 -0.00045 1.90010 A18 1.92627 0.00006 -0.00010 0.00034 0.00024 1.92650 A19 1.88066 0.00004 -0.00007 -0.00063 -0.00070 1.87996 A20 1.90991 -0.00004 0.00005 0.00004 0.00009 1.90999 A21 1.82961 -0.00027 0.00012 -0.00115 -0.00103 1.82858 A22 1.95708 0.00009 0.00000 -0.00040 -0.00039 1.95669 A23 1.95015 -0.00006 -0.00000 -0.00160 -0.00160 1.94856 A24 1.94803 0.00028 -0.00005 0.00168 0.00163 1.94965 A25 1.91995 0.00014 0.00011 0.00145 0.00156 1.92151 A26 1.86060 -0.00016 -0.00018 0.00008 -0.00010 1.86050 A27 2.09624 -0.00012 0.00034 0.00026 0.00061 2.09684 A28 2.13933 0.00031 -0.00040 0.00001 -0.00038 2.13895 A29 2.04697 -0.00019 0.00005 -0.00024 -0.00019 2.04678 A30 2.07098 0.00009 -0.00009 0.00007 -0.00002 2.07096 A31 2.14344 0.00003 0.00012 0.00034 0.00046 2.14390 A32 2.06770 -0.00011 -0.00005 -0.00050 -0.00055 2.06715 A33 2.05650 -0.00006 0.00002 -0.00012 -0.00011 2.05640 A34 2.08420 0.00009 -0.00008 -0.00002 -0.00010 2.08410 A35 2.14173 -0.00004 0.00007 0.00019 0.00026 2.14199 A36 2.07253 -0.00012 -0.00010 -0.00080 -0.00090 2.07162 A37 2.06987 0.00008 0.00011 0.00074 0.00086 2.07073 A38 2.13990 0.00004 -0.00002 0.00003 0.00001 2.13992 A39 2.06301 0.00030 0.00010 0.00124 0.00134 2.06435 A40 2.03892 0.00038 -0.00023 0.00052 0.00029 2.03922 A41 2.07495 -0.00033 0.00027 -0.00017 0.00010 2.07505 A42 2.16865 -0.00005 -0.00003 -0.00034 -0.00037 2.16828 A43 2.24049 -0.00016 -0.00013 -0.00114 -0.00127 2.23921 A44 2.03710 0.00010 -0.00000 0.00051 0.00051 2.03762 A45 2.00559 0.00007 0.00014 0.00063 0.00076 2.00635 A46 1.95866 0.00012 0.00003 0.00048 0.00051 1.95917 A47 2.19606 -0.00013 -0.00009 -0.00069 -0.00078 2.19528 A48 2.12734 0.00001 0.00006 0.00020 0.00027 2.12761 A49 1.95567 0.00005 -0.00001 0.00015 0.00014 1.95580 A50 2.09699 -0.00001 0.00008 0.00024 0.00032 2.09730 A51 2.23051 -0.00004 -0.00006 -0.00039 -0.00045 2.23005 A52 1.99093 0.00007 0.00007 0.00048 0.00055 1.99148 A53 2.10847 0.00002 -0.00005 -0.00013 -0.00017 2.10829 A54 2.18372 -0.00009 -0.00003 -0.00035 -0.00038 2.18334 A55 2.11916 -0.00008 0.00007 0.00001 0.00008 2.11924 A56 2.08606 0.00007 -0.00002 0.00011 0.00009 2.08615 A57 2.07796 0.00001 -0.00004 -0.00012 -0.00017 2.07780 A58 2.10648 0.00002 0.00002 0.00010 0.00012 2.10660 A59 2.10927 0.00002 -0.00002 0.00004 0.00003 2.10930 A60 2.06741 -0.00004 0.00000 -0.00015 -0.00015 2.06726 A61 2.09052 -0.00004 0.00006 0.00007 0.00013 2.09065 A62 2.09794 -0.00001 0.00000 -0.00009 -0.00009 2.09784 A63 2.09473 0.00005 -0.00006 0.00002 -0.00003 2.09469 A64 2.09424 0.00006 -0.00009 -0.00016 -0.00025 2.09399 A65 2.09394 -0.00021 0.00005 -0.00033 -0.00027 2.09367 A66 2.09501 0.00015 0.00004 0.00049 0.00052 2.09553 A67 2.09093 -0.00002 0.00005 0.00013 0.00018 2.09111 A68 2.09375 0.00004 -0.00006 -0.00003 -0.00009 2.09367 A69 2.09850 -0.00003 0.00001 -0.00010 -0.00009 2.09841 A70 2.10624 -0.00002 0.00001 -0.00002 -0.00001 2.10623 A71 2.08377 0.00002 -0.00007 -0.00015 -0.00022 2.08355 A72 2.09317 0.00000 0.00006 0.00018 0.00023 2.09340 A73 3.13122 0.00092 -0.00112 0.02910 0.02799 3.15921 A74 3.14077 0.00005 -0.00011 0.00127 0.00116 3.14194 D1 -0.00466 -0.00014 0.00047 -0.00094 -0.00046 -0.00512 D2 3.08663 -0.00008 0.00033 -0.00090 -0.00057 3.08606 D3 -0.00127 0.00013 -0.00042 0.00093 0.00051 -0.00075 D4 3.13354 0.00005 -0.00016 0.00050 0.00034 3.13389 D5 -2.83285 -0.00001 0.00102 0.00744 0.00847 -2.82438 D6 -0.71634 0.00020 0.00104 0.00853 0.00957 -0.70677 D7 1.37144 0.00002 0.00082 0.00725 0.00806 1.37950 D8 0.00298 -0.00004 0.00009 -0.00009 0.00001 0.00299 D9 3.13662 0.00001 -0.00008 -0.00015 -0.00023 3.13639 D10 -0.00260 0.00001 -0.00002 -0.00015 -0.00017 -0.00276 D11 3.14042 0.00003 -0.00018 -0.00008 -0.00026 3.14016 D12 0.00032 -0.00004 0.00010 -0.00035 -0.00025 0.00007 D13 -3.13325 -0.00003 0.00014 0.00016 0.00029 -3.13295 D14 -0.00208 0.00005 -0.00012 0.00027 0.00015 -0.00193 D15 -3.13586 0.00000 0.00005 0.00033 0.00038 -3.13547 D16 0.00153 0.00002 -0.00005 0.00032 0.00027 0.00180 D17 -3.14142 0.00000 0.00010 0.00026 0.00036 -3.14106 D18 3.13425 0.00001 -0.00009 -0.00024 -0.00033 3.13392 D19 -0.00870 -0.00001 0.00006 -0.00030 -0.00024 -0.00894 D20 1.76854 0.00002 -0.00032 -0.00098 -0.00130 1.76724 D21 -0.35969 -0.00004 -0.00022 -0.00194 -0.00216 -0.36185 D22 -2.42796 -0.00003 -0.00031 -0.00220 -0.00251 -2.43047 D23 -1.36326 0.00004 -0.00027 -0.00036 -0.00063 -1.36389 D24 2.79170 -0.00002 -0.00017 -0.00132 -0.00150 2.79020 D25 0.72343 -0.00002 -0.00027 -0.00158 -0.00184 0.72159 D26 0.00963 0.00011 -0.00039 0.00067 0.00028 0.00990 D27 -3.08393 0.00005 -0.00025 0.00067 0.00042 -3.08351 D28 -0.01080 -0.00001 0.00007 0.00004 0.00012 -0.01068 D29 -3.14029 -0.00003 0.00013 -0.00031 -0.00018 -3.14047 D30 1.13685 0.00004 -0.00040 -0.00264 -0.00304 1.13381 D31 -0.98561 -0.00006 -0.00046 -0.00237 -0.00282 -0.98843 D32 -3.04724 -0.00012 -0.00028 -0.00444 -0.00472 -3.05196 D33 -3.04583 0.00011 -0.00045 -0.00135 -0.00180 -3.04764 D34 1.11489 0.00001 -0.00051 -0.00107 -0.00158 1.11331 D35 -0.94674 -0.00004 -0.00033 -0.00315 -0.00348 -0.95022 D36 -0.96130 0.00013 -0.00050 -0.00149 -0.00198 -0.96328 D37 -3.08376 0.00003 -0.00055 -0.00121 -0.00176 -3.08552 D38 1.13780 -0.00003 -0.00037 -0.00329 -0.00366 1.13414 D39 -0.02291 -0.00006 0.00037 -0.00436 -0.00399 -0.02690 D40 -3.12483 -0.00011 0.00059 -0.00569 -0.00510 -3.12993 D41 2.02400 -0.00016 0.00049 -0.00497 -0.00447 2.01953 D42 -1.07792 -0.00021 0.00071 -0.00629 -0.00558 -1.08350 D43 -2.16232 0.00007 0.00049 -0.00218 -0.00169 -2.16402 D44 1.01895 0.00001 0.00070 -0.00351 -0.00281 1.01614 D45 0.10874 -0.00014 0.00021 -0.00263 -0.00242 0.10631 D46 -3.03275 -0.00013 0.00031 -0.00222 -0.00190 -3.03465 D47 -1.91583 0.00014 -0.00001 -0.00115 -0.00116 -1.91699 D48 1.22587 0.00015 0.00009 -0.00074 -0.00064 1.22523 D49 2.25249 -0.00017 0.00010 -0.00405 -0.00395 2.24854 D50 -0.88899 -0.00016 0.00020 -0.00364 -0.00344 -0.89243 D51 -3.12062 -0.00001 0.00011 -0.00024 -0.00012 -3.12074 D52 -0.02947 -0.00003 -0.00034 -0.00219 -0.00253 -0.03200 D53 -0.01665 0.00005 -0.00010 0.00103 0.00093 -0.01572 D54 3.07450 0.00003 -0.00055 -0.00093 -0.00148 3.07302 D55 0.05600 -0.00001 -0.00068 -0.00071 -0.00139 0.05460 D56 -3.12532 -0.00002 -0.00007 -0.00054 -0.00061 -3.12593 D57 -3.04698 -0.00006 -0.00048 -0.00201 -0.00249 -3.04947 D58 0.05489 -0.00007 0.00013 -0.00185 -0.00171 0.05318 D59 3.13936 -0.00002 -0.00002 -0.00087 -0.00089 3.13847 D60 -0.04425 0.00000 0.00009 0.00049 0.00058 -0.04366 D61 0.04600 -0.00001 0.00040 0.00098 0.00138 0.04738 D62 -3.13761 0.00002 0.00051 0.00234 0.00285 -3.13476 D63 -3.11485 -0.00001 0.00001 0.00003 0.00004 -3.11481 D64 0.07087 0.00002 0.00006 0.00070 0.00076 0.07164 D65 0.06939 -0.00003 -0.00011 -0.00135 -0.00146 0.06794 D66 -3.02807 -0.00000 -0.00005 -0.00068 -0.00073 -3.02880 D67 -0.03141 0.00001 0.00013 0.00059 0.00072 -0.03069 D68 3.06418 -0.00001 0.00007 -0.00009 -0.00001 3.06417 D69 3.07067 0.00005 0.00046 0.00121 0.00167 3.07235 D70 -0.03043 0.00004 -0.00015 0.00102 0.00087 -0.02956 D71 0.06262 -0.00008 0.00021 -0.00079 -0.00058 0.06204 D72 -3.13382 -0.00001 0.00005 -0.00075 -0.00069 -3.13452 D73 -3.07908 -0.00010 0.00011 -0.00120 -0.00109 -3.08016 D74 0.00766 -0.00002 -0.00005 -0.00116 -0.00120 0.00646 D75 0.00712 -0.00011 0.00030 -0.00078 -0.00048 0.00664 D76 3.13601 -0.00008 0.00023 -0.00041 -0.00017 3.13584 D77 -3.12705 -0.00001 0.00001 -0.00031 -0.00030 -3.12735 D78 0.00184 0.00002 -0.00005 0.00006 0.00001 0.00185 D79 -3.01831 -0.00001 -0.00028 -0.00218 -0.00246 -3.02077 D80 0.12161 -0.00000 -0.00023 -0.00178 -0.00200 0.11960 D81 0.13679 -0.00004 -0.00022 -0.00258 -0.00280 0.13399 D82 -3.00648 -0.00004 -0.00016 -0.00218 -0.00234 -3.00882 D83 3.14159 0.00001 0.00009 0.00053 0.00063 -3.14097 D84 0.00865 0.00000 0.00011 0.00053 0.00064 0.00929 D85 0.00167 0.00000 0.00004 0.00013 0.00017 0.00184 D86 -3.13127 0.00000 0.00005 0.00013 0.00018 -3.13109 D87 3.14032 -0.00000 -0.00009 -0.00042 -0.00050 3.13981 D88 0.00148 -0.00000 -0.00011 -0.00058 -0.00069 0.00080 D89 -0.00292 0.00000 -0.00003 -0.00002 -0.00005 -0.00297 D90 3.14143 -0.00000 -0.00005 -0.00018 -0.00024 3.14120 D91 0.00025 -0.00000 -0.00001 -0.00007 -0.00008 0.00017 D92 -3.13887 -0.00000 -0.00001 -0.00013 -0.00014 -3.13901 D93 3.13339 0.00000 -0.00003 -0.00006 -0.00009 3.13330 D94 -0.00573 -0.00000 -0.00002 -0.00013 -0.00015 -0.00588 D95 -0.00097 -0.00000 -0.00001 -0.00011 -0.00012 -0.00109 D96 3.14136 -0.00001 -0.00002 -0.00030 -0.00032 3.14104 D97 3.13816 -0.00000 -0.00002 -0.00004 -0.00006 3.13810 D98 -0.00270 -0.00001 -0.00003 -0.00024 -0.00026 -0.00296 D99 -0.00026 0.00001 0.00002 0.00021 0.00023 -0.00003 D100 3.14098 0.00000 0.00003 0.00011 0.00014 3.14112 D101 3.14060 0.00001 0.00002 0.00041 0.00043 3.14103 D102 -0.00134 0.00001 0.00003 0.00031 0.00034 -0.00100 D103 0.00222 -0.00000 0.00000 -0.00015 -0.00014 0.00208 D104 3.14104 -0.00000 0.00003 0.00001 0.00004 3.14108 D105 -3.13902 -0.00000 -0.00000 -0.00005 -0.00005 -3.13907 D106 -0.00020 0.00000 0.00002 0.00011 0.00013 -0.00007 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.035232 0.001800 NO RMS Displacement 0.006581 0.001200 NO Predicted change in Energy=-1.944143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.116323 5.343882 7.711219 2 9 0 -0.409041 7.469455 1.426174 3 9 0 2.932320 10.180694 4.791482 4 8 0 2.666758 5.926010 5.016319 5 1 0 1.729643 5.731080 4.889403 6 7 0 5.308797 6.026335 1.687506 7 7 0 4.968230 8.098855 2.521531 8 7 0 4.772755 7.158267 3.487698 9 7 0 1.860992 7.729323 8.746426 10 7 0 -0.024759 9.145108 15.986539 11 6 0 5.284855 7.371576 1.465855 12 6 0 4.980629 5.930600 2.964735 13 6 0 4.390008 7.531819 4.835541 14 6 0 2.866587 7.327743 5.109891 15 6 0 1.981456 8.119928 4.085618 16 6 0 1.146647 7.430494 3.196676 17 6 0 0.396976 8.159725 2.288157 18 6 0 0.399980 9.551519 2.255115 19 6 0 1.248415 10.237335 3.115211 20 6 0 2.016214 9.511931 3.981655 21 6 0 2.517505 7.842223 6.459462 22 6 0 2.161638 7.125079 7.581115 23 6 0 1.701382 5.506619 9.337361 24 6 0 1.611423 6.859898 9.728675 25 6 0 1.261497 7.329650 11.081808 26 6 0 1.137166 6.436628 12.156740 27 6 0 0.806545 6.894925 13.423566 28 6 0 0.593541 8.264548 13.635165 29 6 0 0.716446 9.166488 12.567112 30 6 0 1.048494 8.699066 11.305203 31 6 0 0.251871 8.740970 14.939474 32 1 0 5.511878 7.822007 0.511393 33 1 0 4.883991 5.024135 3.540427 34 1 0 1.097178 6.351019 3.156297 35 1 0 -0.292216 10.058509 1.587287 36 1 0 2.541237 8.917138 6.592660 37 1 0 1.532710 4.630159 9.944488 38 1 0 1.304469 5.376006 12.019530 39 1 0 0.715097 6.199045 14.247599 40 1 0 0.551490 10.223875 12.730731 41 1 0 1.143326 9.392367 10.480299 42 1 0 4.663858 8.572755 4.978516 43 1 0 4.940688 6.911216 5.543340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.099107 0.000000 3 F 5.708368 5.462675 0.000000 4 O 2.811465 4.973118 4.268889 0.000000 5 H 2.874385 4.426045 4.610325 0.965552 0.000000 6 N 6.851477 5.902928 5.704473 4.251050 4.811409 7 N 6.531164 5.523676 3.692109 4.030136 4.658500 8 N 5.309119 5.585493 3.771223 2.879299 3.641726 9 N 2.612887 7.668551 4.774782 4.220770 4.345901 10 N 9.354917 14.661505 11.625233 11.745322 11.742229 11 C 7.290796 5.694876 4.948269 4.642185 5.201100 12 C 5.574728 5.812382 5.059237 3.092413 3.783261 13 C 4.269219 5.887152 3.023796 2.362392 3.212959 14 C 3.356413 4.931490 2.871417 1.418993 1.972458 15 C 4.568326 3.634589 2.376793 2.479742 2.532998 16 C 5.067082 2.357194 3.646318 2.808079 2.468444 17 C 6.347813 1.367169 4.096209 4.193359 3.800105 18 C 7.100642 2.382573 3.638923 5.089876 4.827343 19 C 6.769227 3.641589 2.376685 4.920714 4.866793 20 C 5.593952 4.072353 1.393670 3.788478 3.898842 21 C 2.823039 5.834177 2.902184 2.403500 2.746405 22 C 1.786516 6.679093 4.208656 2.875950 3.061889 23 C 1.686119 8.419828 6.635300 4.447387 4.453708 24 C 2.573589 8.566526 6.094943 4.918555 4.970589 25 C 4.004357 9.800077 7.105512 6.382407 6.412524 26 C 4.681399 10.890479 8.455035 7.320245 7.325504 27 C 6.062356 12.072495 9.477767 8.664928 8.662481 28 C 6.778074 12.275863 9.346241 9.167960 9.175922 29 C 6.336534 11.325509 8.148566 8.445051 8.472061 30 C 5.031325 10.061390 6.940646 7.061068 7.101788 31 C 8.201467 13.589071 10.594307 10.593616 10.594677 32 H 8.337169 6.001534 5.526001 5.655428 6.151768 33 H 5.015748 6.202084 5.653695 2.812074 3.502774 34 H 4.774966 2.552043 4.550603 2.470606 1.946277 35 H 8.095141 2.596691 4.547464 6.131177 5.806765 36 H 3.768273 6.123112 2.234673 3.383408 3.702801 37 H 2.416091 9.186603 7.702001 5.220359 5.177325 38 H 4.384254 10.933336 8.830606 7.155648 7.151612 39 H 6.739362 12.933158 10.497035 9.439283 9.424655 40 H 7.173461 11.674865 8.288660 9.080648 9.113709 41 H 5.000476 9.385341 6.015363 6.647673 6.708719 42 H 4.937936 6.290526 2.370374 3.315886 4.085667 43 H 3.890150 6.773647 3.910028 2.533602 3.482982 6 7 8 9 10 6 N 0.000000 7 N 2.259850 0.000000 8 N 2.193012 1.362496 0.000000 9 N 8.038400 6.967123 6.038103 0.000000 10 N 15.576775 14.398994 13.534574 7.614443 0.000000 11 C 1.363589 1.320469 2.096568 8.053418 15.562380 12 C 1.322185 2.213123 1.350507 6.811424 14.316227 13 C 3.608431 2.451635 1.450075 4.661540 12.101142 14 C 4.401223 3.422152 2.508726 3.794322 11.400184 15 C 4.604918 3.371592 3.012250 4.678699 12.112301 16 C 4.644647 3.937896 3.647940 5.603509 12.957341 17 C 5.388703 4.577612 4.646424 6.636101 13.740252 18 C 6.070056 4.801054 5.134986 6.898701 13.744002 19 C 6.021425 4.331579 4.694718 6.194834 12.980178 20 C 5.315411 3.583733 3.658175 5.089679 12.182667 21 C 5.818962 4.645343 3.792800 2.382008 9.946146 22 C 6.771002 5.867247 4.855419 1.346644 8.916951 23 C 8.473714 7.990465 6.810274 2.305448 7.773656 24 C 8.889645 8.046496 7.002345 1.335289 6.860039 25 C 10.311749 9.360015 8.368322 2.444001 5.385790 26 C 11.277220 10.501300 9.428178 3.718228 4.832525 27 C 12.599992 11.731301 10.701478 4.866591 3.510445 28 C 13.038013 11.944799 11.029994 5.078648 2.585854 29 C 12.219495 10.960438 10.145065 4.239465 3.498903 30 C 10.853283 9.637296 8.795314 2.854451 4.823457 31 C 14.441482 13.298935 12.413159 6.478159 1.155940 32 H 2.156136 2.100679 3.137713 9.008514 16.488938 33 H 2.148995 3.240238 2.137679 6.599924 13.999427 34 H 4.472192 4.294520 3.777743 5.807984 13.178801 35 H 6.902160 5.690812 6.138151 7.830369 14.430672 36 H 6.330613 4.809779 4.208811 2.551930 9.740702 37 H 9.186179 8.884534 7.653715 3.338853 7.701744 38 H 11.099922 10.537980 9.380704 4.069524 5.631176 39 H 13.374896 12.617412 11.539504 5.823893 3.500084 40 H 12.735939 11.324799 10.613703 4.879782 3.477943 41 H 10.295364 8.924408 8.189043 2.507404 5.634202 42 H 4.210814 2.520714 2.057954 4.771224 11.978618 43 H 3.973157 3.246933 2.077234 4.518140 11.777366 11 12 13 14 15 11 C 0.000000 12 C 2.101334 0.000000 13 C 3.490159 2.532321 0.000000 14 C 4.373664 3.320071 1.561322 0.000000 15 C 4.282013 3.878734 2.590248 1.568486 0.000000 16 C 4.485977 4.123457 3.635318 2.574712 1.400872 17 C 5.018837 5.141656 4.777839 3.841010 2.396461 18 C 5.407133 5.881918 5.163150 4.379392 2.810918 19 C 5.217835 5.700880 4.488760 3.881102 2.441813 20 C 4.646976 4.758972 3.207003 2.601293 1.396312 21 C 5.728512 4.683418 2.497947 1.485898 2.449409 22 C 6.871073 5.539355 3.559388 2.577785 3.638776 23 C 8.847596 7.179386 5.621079 4.748232 5.872703 24 C 9.057047 7.613542 5.666990 4.809104 5.793850 25 C 10.423805 9.037486 6.988870 6.183859 7.077398 26 C 11.505323 9.976032 8.085813 7.310476 8.287903 27 C 12.777687 11.302214 9.327433 8.576030 9.490960 28 C 13.072793 11.770808 9.611630 8.872691 9.650962 29 C 12.137956 10.993629 8.714608 7.975854 8.638940 30 C 10.794524 9.627538 7.374598 6.600597 7.302618 31 C 14.447996 13.177774 10.985249 10.269112 11.008331 32 H 1.079549 3.143013 4.476724 5.328043 5.032665 33 H 3.158325 1.078164 2.865278 3.440893 4.278537 34 H 4.629878 3.910836 3.880320 2.810930 2.185091 35 H 6.191775 6.836657 6.233662 5.462953 3.894783 36 H 6.016671 5.294514 2.902505 2.197870 2.689639 37 H 9.668566 7.892797 6.533385 5.694692 6.834195 38 H 11.454511 9.788311 8.110350 7.347966 8.422255 39 H 13.624628 12.065233 10.191570 9.455188 10.419181 40 H 12.547422 11.550938 9.182343 8.474932 9.011625 41 H 10.124034 9.120988 6.772435 6.006129 6.573699 42 H 3.763942 3.337161 1.085811 2.190319 2.863145 43 H 4.117799 2.759059 1.090585 2.159460 3.513260 16 17 18 19 20 16 C 0.000000 17 C 1.385349 0.000000 18 C 2.437785 1.392190 0.000000 19 C 2.809866 2.392787 1.389226 0.000000 20 C 2.388455 2.705241 2.365316 1.366182 0.000000 21 C 3.562940 4.690121 5.008207 4.304784 3.029644 22 C 4.510741 5.674498 6.112064 5.519458 4.321379 23 C 6.458873 7.644065 8.259121 7.829432 6.695165 24 C 6.573325 7.650212 8.035329 7.434834 6.342347 25 C 7.886613 8.874949 9.142725 8.480653 7.466198 26 C 9.015021 10.045191 10.406160 9.808516 8.778509 27 C 10.246549 11.214490 11.487257 10.845697 9.872269 28 C 10.486354 11.349194 11.454226 10.723347 9.837185 29 C 9.539592 10.333080 10.324034 9.527232 8.690155 30 C 8.207747 9.056626 9.113250 8.335599 7.431795 31 C 11.849526 12.665494 12.711093 11.960159 11.125695 32 H 5.139968 5.425234 5.671268 5.548945 5.207516 33 H 4.458304 5.615462 6.500430 6.369904 5.344075 34 H 1.081362 2.124939 3.397266 3.889474 3.393701 35 H 3.401017 2.138126 1.087275 2.177171 3.370548 36 H 3.960770 4.868293 4.878700 3.937888 2.728878 37 H 7.316002 8.506888 9.199420 8.840830 7.721454 38 H 9.060275 10.162296 10.658180 10.145076 9.067518 39 H 11.127695 12.123272 12.456246 11.854210 10.865437 40 H 9.952658 10.645748 10.498264 9.640753 8.899360 41 H 7.543217 8.317911 8.260239 7.414145 6.558095 42 H 4.104935 5.061117 5.153207 4.231782 2.980906 43 H 4.491239 5.727155 6.196907 5.530982 4.213683 21 22 23 24 25 21 C 0.000000 22 C 1.378058 0.000000 23 C 3.795182 2.432211 0.000000 24 C 3.531813 2.232728 1.411589 0.000000 25 C 4.817299 3.620353 2.561257 1.474478 0.000000 26 C 6.028267 4.739183 3.021945 2.509896 1.403006 27 C 7.233498 6.001956 4.407402 3.781702 2.424829 28 C 7.441150 6.356795 5.225380 4.274317 2.799970 29 C 6.503912 5.578181 4.979561 3.765377 2.424290 30 C 5.135501 4.193490 3.806623 2.486939 1.403771 31 C 8.823347 7.771986 6.629161 5.704318 4.229983 32 H 6.659294 7.854348 9.888307 10.054724 11.403588 33 H 4.697089 5.305877 6.630705 7.236998 8.678150 34 H 3.892546 4.616411 6.267665 6.612077 7.987393 35 H 6.045208 7.110020 9.206399 8.951935 10.000331 36 H 1.083396 2.081493 4.457620 3.864114 4.930547 37 H 4.840722 3.493667 1.079461 2.241542 2.941820 38 H 6.202261 4.847012 2.714522 2.746666 2.167463 39 H 8.161115 6.884187 5.055952 4.654117 3.405739 40 H 6.990443 6.222031 5.923657 4.631645 3.405818 41 H 4.523101 3.818747 4.088615 2.682806 2.151877 42 H 2.708082 3.889780 6.097293 5.900444 7.097291 43 H 2.752793 3.452735 5.182720 5.348239 6.662294 26 27 28 29 30 26 C 0.000000 27 C 1.387153 0.000000 28 C 2.412999 1.402146 0.000000 29 C 2.792408 2.429327 1.403331 0.000000 30 C 2.419009 2.793014 2.413403 1.386057 0.000000 31 C 3.719859 2.452249 1.430014 2.454587 3.720792 32 H 12.516847 13.774027 14.022099 13.043931 11.713127 33 H 9.501299 10.853656 11.437306 10.770727 9.407864 34 H 9.000939 10.285772 10.664048 9.830323 8.480587 35 H 11.263857 12.300936 12.212871 11.062082 9.903710 36 H 6.251666 7.332105 7.335957 6.251889 4.948120 37 H 2.883373 4.214316 5.264211 5.303086 4.317640 38 H 1.082468 2.127524 3.385170 3.874709 3.408594 39 H 2.146225 1.082424 2.157813 3.410243 3.875430 40 H 3.875012 3.409836 2.158409 1.082612 2.145737 41 H 3.398070 3.874720 3.395205 2.141970 1.081723 42 H 8.278133 9.434661 9.570791 8.574460 7.287919 43 H 7.643890 8.898840 9.284763 8.500814 7.179459 31 32 33 34 35 31 C 0.000000 32 H 15.384462 0.000000 33 H 12.853392 4.171016 0.000000 34 H 12.052787 5.352467 4.030897 0.000000 35 H 13.428062 6.312448 7.480160 4.258836 0.000000 36 H 8.656878 6.856080 5.473582 4.525357 5.863867 37 H 6.594634 10.724036 7.238667 7.016451 10.131147 38 H 4.577884 12.494896 9.210428 8.919110 11.545862 39 H 2.674818 14.639893 11.550049 11.098922 13.273795 40 H 2.677185 13.404725 11.413569 10.342465 11.176562 41 H 4.593827 10.996789 9.013093 7.930507 9.032729 42 H 10.895623 4.608465 3.835266 4.580153 6.186321 43 H 10.659284 5.145511 2.752444 4.558987 7.275925 36 37 38 39 40 36 H 0.000000 37 H 5.534444 0.000000 38 H 6.596979 2.216795 0.000000 39 H 8.325918 4.652597 2.447253 0.000000 40 H 6.583508 6.325789 4.957280 4.304290 0.000000 41 H 4.158574 4.808049 4.304225 4.957139 2.471056 42 H 2.688788 7.071706 8.430929 10.350996 8.929423 43 H 3.298812 6.015616 7.584193 9.701903 9.049716 41 42 43 41 H 0.000000 42 H 6.582972 0.000000 43 H 6.704448 1.776619 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): 0.3065665 0.0580477 0.0547876 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 2788.3883992202 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.55D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.001739 -0.001678 0.002015 Rot= 1.000000 0.000069 -0.000006 -0.000094 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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2876 2614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2870 1264. Error on total polarization charges = 0.02198 SCF Done: E(RB3LYP) = -1755.12772923 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 -0.000266494 0.000000535 0.000112649 2 9 0.000021206 -0.000051778 0.000061027 3 9 -0.000062790 0.000096339 -0.000261143 4 8 -0.000036346 -0.000324576 0.000234037 5 1 0.000107397 0.000013513 -0.000082518 6 7 0.000015328 -0.000473273 -0.000164507 7 7 -0.000163868 0.000468628 0.000106470 8 7 0.000087865 0.000067385 -0.000386416 9 7 -0.000043969 -0.000016691 -0.000380209 10 7 -0.000024208 -0.000617796 0.000409537 11 6 -0.000049554 -0.000190980 0.000698808 12 6 0.000035029 0.000080638 -0.000282482 13 6 0.000039108 0.000033711 0.000075646 14 6 -0.000028252 0.000148405 -0.000216414 15 6 -0.000106340 -0.000272043 -0.000095029 16 6 0.000130574 0.000191859 -0.000004249 17 6 -0.000097207 -0.000283519 -0.000212759 18 6 0.000047747 0.000301242 0.000084216 19 6 0.000160420 -0.000009999 0.000083924 20 6 -0.000205213 0.000368663 0.000107174 21 6 0.000120233 -0.000029301 0.000038052 22 6 0.000148512 0.000099244 0.000111212 23 6 0.000195781 0.000077642 0.000028333 24 6 -0.000089028 -0.000261789 0.000158757 25 6 -0.000040235 0.000011649 0.000066537 26 6 0.000029462 -0.000216564 -0.000012692 27 6 0.000010080 -0.000063268 0.000021144 28 6 0.000023973 -0.000841296 0.000296247 29 6 -0.000044254 0.000300205 0.000046531 30 6 0.000008248 0.000043294 0.000070587 31 6 0.000033791 0.001336393 -0.000780904 32 1 -0.000042583 -0.000046477 0.000110589 33 1 0.000037993 0.000088259 -0.000053192 34 1 -0.000061594 0.000061762 -0.000003117 35 1 0.000017296 -0.000071467 0.000037124 36 1 0.000002293 -0.000065026 0.000015531 37 1 0.000020551 0.000033175 -0.000039682 38 1 -0.000027677 0.000107299 0.000020508 39 1 0.000013223 0.000021994 -0.000077232 40 1 0.000019456 -0.000062638 -0.000029233 41 1 -0.000022924 -0.000001393 0.000075815 42 1 0.000059506 -0.000066860 0.000058068 43 1 0.000027462 0.000014901 -0.000046745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336393 RMS 0.000227461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001575261 RMS 0.000157367 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= 3.58D-06 DEPred=-1.94D-05 R=-1.84D-01 Trust test=-1.84D-01 RLast= 3.68D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 1 -1 1 0 Eigenvalues --- 0.00269 0.00677 0.00794 0.01029 0.01085 Eigenvalues --- 0.01149 0.01454 0.01511 0.01609 0.01687 Eigenvalues --- 0.01725 0.01756 0.01777 0.01972 0.02044 Eigenvalues --- 0.02054 0.02102 0.02115 0.02121 0.02132 Eigenvalues --- 0.02150 0.02156 0.02157 0.02183 0.02189 Eigenvalues --- 0.02192 0.02218 0.02257 0.02288 0.02307 Eigenvalues --- 0.02395 0.02445 0.02479 0.02489 0.02906 Eigenvalues --- 0.03416 0.04762 0.05444 0.06289 0.06784 Eigenvalues --- 0.07534 0.08178 0.09466 0.12554 0.12928 Eigenvalues --- 0.15479 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16014 0.16031 0.16053 Eigenvalues --- 0.16145 0.17110 0.19316 0.21287 0.22042 Eigenvalues --- 0.22153 0.22798 0.23003 0.23521 0.23670 Eigenvalues --- 0.23740 0.23996 0.24408 0.24852 0.24980 Eigenvalues --- 0.24991 0.24998 0.25061 0.25200 0.25680 Eigenvalues --- 0.25849 0.26226 0.26981 0.29294 0.30827 Eigenvalues --- 0.33466 0.34590 0.34846 0.35149 0.35190 Eigenvalues --- 0.35346 0.35523 0.35540 0.35563 0.35703 Eigenvalues --- 0.35711 0.36007 0.36035 0.36134 0.36510 Eigenvalues --- 0.38682 0.41006 0.41380 0.41487 0.42061 Eigenvalues --- 0.42223 0.43176 0.43572 0.44960 0.45180 Eigenvalues --- 0.45461 0.45952 0.46440 0.46670 0.47767 Eigenvalues --- 0.48298 0.48684 0.49687 0.50789 0.52583 Eigenvalues --- 0.52713 0.53297 0.53797 0.54283 0.55147 Eigenvalues --- 0.59380 0.63652 1.30728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.76413427D-05. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35249 0.17183 0.22733 0.24834 Iteration 1 RMS(Cart)= 0.00637058 RMS(Int)= 0.00004299 Iteration 2 RMS(Cart)= 0.00004894 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37603 0.00003 -0.00177 0.00344 0.00166 3.37769 R2 3.18630 -0.00006 -0.00123 0.00167 0.00044 3.18674 R3 2.58358 -0.00002 0.00111 -0.00192 -0.00080 2.58277 R4 2.63365 -0.00015 -0.00189 0.00412 0.00224 2.63589 R5 1.82463 -0.00010 -0.00005 -0.00010 -0.00014 1.82449 R6 2.68151 0.00029 -0.00057 0.00149 0.00091 2.68242 R7 2.57681 0.00010 0.00026 -0.00031 -0.00005 2.57676 R8 2.49857 -0.00034 0.00029 -0.00099 -0.00071 2.49786 R9 2.57474 -0.00031 -0.00071 0.00083 0.00011 2.57486 R10 2.49532 -0.00004 0.00003 -0.00010 -0.00007 2.49525 R11 2.55209 0.00012 -0.00045 0.00102 0.00057 2.55266 R12 2.74024 -0.00005 0.00096 -0.00196 -0.00100 2.73924 R13 2.54479 -0.00012 -0.00013 0.00018 0.00005 2.54484 R14 2.52333 0.00027 0.00108 -0.00206 -0.00099 2.52234 R15 2.18441 0.00016 0.00022 -0.00032 -0.00010 2.18431 R16 2.04005 -0.00013 -0.00038 0.00038 0.00000 2.04005 R17 2.03744 -0.00011 -0.00036 0.00045 0.00009 2.03752 R18 2.95047 0.00003 0.00064 -0.00097 -0.00033 2.95014 R19 2.05188 -0.00004 -0.00014 0.00003 -0.00012 2.05177 R20 2.06091 -0.00002 -0.00026 0.00037 0.00010 2.06101 R21 2.96401 0.00038 0.00386 -0.00616 -0.00229 2.96172 R22 2.80794 0.00008 -0.00148 0.00342 0.00193 2.80987 R23 2.64726 -0.00006 -0.00028 0.00034 0.00006 2.64733 R24 2.63865 0.00048 0.00102 -0.00062 0.00040 2.63905 R25 2.61793 -0.00004 -0.00042 0.00064 0.00022 2.61815 R26 2.04348 -0.00006 -0.00045 0.00076 0.00031 2.04379 R27 2.63086 0.00020 0.00020 -0.00007 0.00013 2.63099 R28 2.62526 -0.00002 0.00082 -0.00128 -0.00046 2.62480 R29 2.05465 -0.00007 -0.00013 0.00005 -0.00007 2.05458 R30 2.58171 -0.00014 0.00124 -0.00264 -0.00140 2.58031 R31 2.60415 0.00011 0.00073 -0.00154 -0.00081 2.60334 R32 2.04732 -0.00006 -0.00013 -0.00001 -0.00013 2.04719 R33 2.66752 -0.00013 -0.00009 0.00036 0.00027 2.66778 R34 2.03989 -0.00005 -0.00016 0.00015 -0.00001 2.03988 R35 2.78636 0.00011 0.00013 0.00000 0.00014 2.78650 R36 2.65130 0.00005 0.00030 -0.00044 -0.00014 2.65116 R37 2.65274 0.00011 -0.00020 0.00067 0.00047 2.65321 R38 2.62134 0.00000 0.00022 -0.00052 -0.00030 2.62104 R39 2.04557 -0.00011 -0.00055 0.00074 0.00019 2.04576 R40 2.64967 0.00007 -0.00004 0.00023 0.00019 2.64986 R41 2.04549 -0.00008 -0.00038 0.00051 0.00013 2.04561 R42 2.65191 0.00002 0.00011 -0.00010 0.00001 2.65192 R43 2.70233 -0.00010 -0.00014 -0.00001 -0.00015 2.70219 R44 2.61927 -0.00009 0.00012 -0.00050 -0.00037 2.61889 R45 2.04584 -0.00007 -0.00039 0.00055 0.00016 2.04600 R46 2.04416 -0.00006 -0.00019 0.00017 -0.00003 2.04414 A1 1.55104 0.00009 0.00079 -0.00151 -0.00070 1.55034 A2 1.92279 0.00002 0.00033 -0.00054 -0.00022 1.92258 A3 1.79681 -0.00045 -0.00220 0.00259 0.00038 1.79720 A4 1.79373 -0.00049 -0.00209 0.00212 0.00003 1.79377 A5 1.90802 0.00024 0.00119 -0.00133 -0.00014 1.90788 A6 2.11666 -0.00020 -0.00001 -0.00060 -0.00061 2.11604 A7 2.25847 -0.00004 -0.00117 0.00191 0.00075 2.25921 A8 1.96722 0.00011 0.00026 -0.00044 -0.00017 1.96705 A9 2.00162 0.00056 0.00250 -0.00264 -0.00013 2.00149 A10 2.15514 -0.00027 -0.00135 0.00159 0.00024 2.15538 A11 2.12640 -0.00029 -0.00116 0.00105 -0.00010 2.12630 A12 1.92458 0.00014 0.00060 -0.00074 -0.00014 1.92444 A13 2.21295 -0.00008 -0.00012 -0.00001 -0.00013 2.21282 A14 2.14565 -0.00007 -0.00048 0.00075 0.00027 2.14592 A15 1.96839 -0.00013 -0.00036 0.00001 -0.00035 1.96804 A16 1.87841 0.00002 -0.00014 0.00093 0.00078 1.87919 A17 1.90010 0.00003 -0.00057 0.00038 -0.00019 1.89991 A18 1.92650 0.00006 0.00080 -0.00073 0.00007 1.92657 A19 1.87996 0.00008 0.00067 -0.00117 -0.00049 1.87947 A20 1.90999 -0.00005 -0.00044 0.00062 0.00018 1.91017 A21 1.82858 -0.00004 -0.00046 -0.00048 -0.00095 1.82763 A22 1.95669 0.00006 -0.00006 0.00039 0.00033 1.95702 A23 1.94856 -0.00004 0.00100 -0.00304 -0.00205 1.94651 A24 1.94965 0.00003 -0.00044 0.00254 0.00210 1.95175 A25 1.92151 -0.00005 -0.00154 0.00279 0.00125 1.92276 A26 1.86050 0.00004 0.00141 -0.00204 -0.00063 1.85987 A27 2.09684 -0.00014 -0.00304 0.00461 0.00157 2.09841 A28 2.13895 0.00032 0.00324 -0.00401 -0.00077 2.13818 A29 2.04678 -0.00018 -0.00016 -0.00061 -0.00078 2.04600 A30 2.07096 0.00018 0.00070 -0.00088 -0.00018 2.07078 A31 2.14390 -0.00004 -0.00128 0.00239 0.00112 2.14502 A32 2.06715 -0.00014 0.00077 -0.00184 -0.00107 2.06609 A33 2.05640 -0.00005 -0.00008 -0.00022 -0.00030 2.05610 A34 2.08410 0.00015 0.00069 -0.00087 -0.00017 2.08392 A35 2.14199 -0.00009 -0.00066 0.00118 0.00052 2.14250 A36 2.07162 0.00003 0.00113 -0.00164 -0.00051 2.07111 A37 2.07073 -0.00006 -0.00126 0.00197 0.00072 2.07144 A38 2.13992 0.00003 0.00016 -0.00038 -0.00022 2.13969 A39 2.06435 0.00003 -0.00127 0.00143 0.00015 2.06450 A40 2.03922 0.00025 0.00169 -0.00235 -0.00065 2.03856 A41 2.07505 -0.00028 -0.00206 0.00175 -0.00031 2.07475 A42 2.16828 0.00003 0.00020 0.00075 0.00096 2.16924 A43 2.23921 0.00022 0.00170 -0.00293 -0.00124 2.23798 A44 2.03762 -0.00009 -0.00022 0.00036 0.00015 2.03776 A45 2.00635 -0.00013 -0.00149 0.00257 0.00109 2.00744 A46 1.95917 -0.00012 -0.00035 0.00054 0.00020 1.95937 A47 2.19528 0.00020 0.00104 -0.00159 -0.00055 2.19473 A48 2.12761 -0.00007 -0.00071 0.00113 0.00042 2.12803 A49 1.95580 0.00002 0.00000 0.00017 0.00019 1.95599 A50 2.09730 -0.00002 -0.00077 0.00136 0.00059 2.09789 A51 2.23005 0.00001 0.00075 -0.00155 -0.00080 2.22925 A52 1.99148 -0.00009 -0.00078 0.00124 0.00046 1.99194 A53 2.10829 0.00008 0.00038 -0.00026 0.00012 2.10841 A54 2.18334 0.00002 0.00039 -0.00096 -0.00057 2.18278 A55 2.11924 -0.00005 -0.00062 0.00085 0.00023 2.11946 A56 2.08615 0.00003 0.00017 -0.00019 -0.00001 2.08614 A57 2.07780 0.00002 0.00045 -0.00066 -0.00021 2.07758 A58 2.10660 -0.00006 -0.00022 0.00024 0.00003 2.10663 A59 2.10930 0.00004 0.00012 0.00000 0.00013 2.10942 A60 2.06726 0.00002 0.00010 -0.00025 -0.00015 2.06711 A61 2.09065 -0.00002 -0.00049 0.00074 0.00025 2.09090 A62 2.09784 -0.00002 0.00002 -0.00020 -0.00018 2.09766 A63 2.09469 0.00004 0.00047 -0.00054 -0.00007 2.09462 A64 2.09399 0.00009 0.00084 -0.00112 -0.00028 2.09370 A65 2.09367 0.00026 -0.00019 0.00060 0.00040 2.09408 A66 2.09553 -0.00035 -0.00064 0.00052 -0.00012 2.09541 A67 2.09111 -0.00009 -0.00053 0.00063 0.00010 2.09121 A68 2.09367 0.00007 0.00054 -0.00062 -0.00008 2.09358 A69 2.09841 0.00002 -0.00001 -0.00001 -0.00002 2.09839 A70 2.10623 0.00005 -0.00005 0.00016 0.00011 2.10634 A71 2.08355 0.00003 0.00064 -0.00093 -0.00029 2.08326 A72 2.09340 -0.00008 -0.00059 0.00077 0.00017 2.09358 A73 3.15921 -0.00158 -0.01249 -0.01061 -0.02310 3.13611 A74 3.14194 -0.00002 -0.00031 0.00062 0.00031 3.14225 D1 -0.00512 -0.00012 0.00030 -0.00475 -0.00445 -0.00957 D2 3.08606 -0.00006 0.00005 -0.00310 -0.00305 3.08301 D3 -0.00075 0.00011 -0.00075 0.00525 0.00450 0.00374 D4 3.13389 0.00004 -0.00003 0.00169 0.00167 3.13555 D5 -2.82438 0.00000 -0.01188 0.02618 0.01430 -2.81008 D6 -0.70677 0.00005 -0.01274 0.02918 0.01643 -0.69033 D7 1.37950 0.00011 -0.01029 0.02473 0.01444 1.39394 D8 0.00299 -0.00004 0.00004 -0.00089 -0.00085 0.00214 D9 3.13639 0.00002 0.00052 -0.00052 0.00000 3.13639 D10 -0.00276 0.00002 0.00002 0.00012 0.00014 -0.00262 D11 3.14016 0.00003 0.00129 -0.00135 -0.00006 3.14010 D12 0.00007 -0.00003 0.00007 -0.00108 -0.00101 -0.00093 D13 -3.13295 -0.00002 -0.00070 0.00052 -0.00018 -3.13313 D14 -0.00193 0.00004 -0.00007 0.00123 0.00116 -0.00076 D15 -3.13547 -0.00001 -0.00055 0.00087 0.00032 -3.13515 D16 0.00180 0.00001 -0.00006 0.00062 0.00056 0.00236 D17 -3.14106 -0.00000 -0.00127 0.00202 0.00075 -3.14031 D18 3.13392 0.00000 0.00080 -0.00117 -0.00037 3.13355 D19 -0.00894 -0.00001 -0.00041 0.00023 -0.00018 -0.00912 D20 1.76724 -0.00003 0.00379 -0.00786 -0.00407 1.76317 D21 -0.36185 -0.00003 0.00311 -0.00759 -0.00448 -0.36633 D22 -2.43047 0.00000 0.00402 -0.00906 -0.00503 -2.43550 D23 -1.36389 -0.00002 0.00284 -0.00588 -0.00305 -1.36694 D24 2.79020 -0.00002 0.00216 -0.00561 -0.00346 2.78675 D25 0.72159 0.00001 0.00307 -0.00708 -0.00401 0.71758 D26 0.00990 0.00010 0.00027 0.00286 0.00313 0.01304 D27 -3.08351 0.00003 0.00045 0.00138 0.00182 -3.08169 D28 -0.01068 -0.00001 -0.00086 0.00118 0.00033 -0.01036 D29 -3.14047 -0.00003 -0.00021 -0.00076 -0.00097 -3.14144 D30 1.13381 0.00009 0.00031 0.00460 0.00492 1.13873 D31 -0.98843 0.00003 0.00092 0.00303 0.00395 -0.98448 D32 -3.05196 -0.00001 0.00044 0.00216 0.00260 -3.04936 D33 -3.04764 0.00008 0.00046 0.00528 0.00573 -3.04190 D34 1.11331 0.00001 0.00106 0.00370 0.00477 1.11808 D35 -0.95022 -0.00002 0.00058 0.00284 0.00341 -0.94680 D36 -0.96328 0.00009 0.00079 0.00491 0.00569 -0.95759 D37 -3.08552 0.00002 0.00139 0.00333 0.00472 -3.08080 D38 1.13414 -0.00001 0.00091 0.00246 0.00337 1.13751 D39 -0.02690 0.00001 0.00017 -0.00343 -0.00327 -0.03017 D40 -3.12993 0.00001 -0.00105 -0.00299 -0.00404 -3.13397 D41 2.01953 0.00002 -0.00075 -0.00210 -0.00285 2.01668 D42 -1.08350 0.00002 -0.00196 -0.00166 -0.00362 -1.08712 D43 -2.16402 -0.00001 -0.00198 0.00148 -0.00051 -2.16453 D44 1.01614 0.00000 -0.00319 0.00192 -0.00128 1.01486 D45 0.10631 -0.00009 0.00069 -0.00568 -0.00498 0.10133 D46 -3.03465 -0.00008 -0.00080 -0.00288 -0.00368 -3.03833 D47 -1.91699 0.00002 0.00162 -0.00498 -0.00336 -1.92035 D48 1.22523 0.00002 0.00013 -0.00218 -0.00206 1.22317 D49 2.24854 -0.00001 0.00217 -0.00840 -0.00624 2.24230 D50 -0.89243 -0.00001 0.00068 -0.00561 -0.00493 -0.89736 D51 -3.12074 -0.00000 -0.00093 0.00110 0.00016 -3.12058 D52 -0.03200 0.00002 0.00375 -0.00652 -0.00278 -0.03478 D53 -0.01572 0.00000 0.00029 0.00060 0.00089 -0.01483 D54 3.07302 0.00003 0.00497 -0.00702 -0.00205 3.07097 D55 0.05460 0.00011 0.00582 -0.00716 -0.00135 0.05325 D56 -3.12593 -0.00002 0.00108 -0.00255 -0.00148 -3.12741 D57 -3.04947 0.00012 0.00470 -0.00685 -0.00215 -3.05162 D58 0.05318 -0.00001 -0.00004 -0.00224 -0.00227 0.05091 D59 3.13847 0.00003 0.00031 -0.00042 -0.00011 3.13836 D60 -0.04366 0.00000 -0.00104 0.00215 0.00111 -0.04256 D61 0.04738 -0.00000 -0.00411 0.00673 0.00262 0.05000 D62 -3.13476 -0.00003 -0.00546 0.00930 0.00384 -3.13091 D63 -3.11481 -0.00001 0.00018 -0.00076 -0.00058 -3.11539 D64 0.07164 -0.00002 -0.00068 0.00053 -0.00015 0.07149 D65 0.06794 0.00002 0.00157 -0.00339 -0.00181 0.06612 D66 -3.02880 0.00001 0.00071 -0.00210 -0.00139 -3.03018 D67 -0.03069 -0.00004 -0.00127 0.00174 0.00047 -0.03022 D68 3.06417 -0.00003 -0.00041 0.00046 0.00005 3.06422 D69 3.07235 -0.00009 -0.00419 0.00566 0.00146 3.07380 D70 -0.02956 0.00003 0.00054 0.00105 0.00159 -0.02797 D71 0.06204 -0.00005 -0.00042 -0.00077 -0.00120 0.06085 D72 -3.13452 0.00001 -0.00068 0.00100 0.00032 -3.13420 D73 -3.08016 -0.00006 0.00104 -0.00353 -0.00248 -3.08265 D74 0.00646 0.00001 0.00079 -0.00176 -0.00097 0.00550 D75 0.00664 -0.00008 0.00109 -0.00492 -0.00384 0.00281 D76 3.13584 -0.00006 0.00041 -0.00288 -0.00247 3.13337 D77 -3.12735 -0.00000 0.00030 -0.00105 -0.00075 -3.12810 D78 0.00185 0.00002 -0.00038 0.00099 0.00061 0.00246 D79 -3.02077 -0.00001 0.00294 -0.00713 -0.00418 -3.02495 D80 0.11960 -0.00001 0.00238 -0.00614 -0.00376 0.11584 D81 0.13399 -0.00003 0.00367 -0.00931 -0.00563 0.12836 D82 -3.00882 -0.00003 0.00311 -0.00832 -0.00521 -3.01403 D83 -3.14097 -0.00001 -0.00099 0.00171 0.00073 -3.14024 D84 0.00929 -0.00001 -0.00113 0.00177 0.00064 0.00993 D85 0.00184 0.00000 -0.00042 0.00073 0.00030 0.00214 D86 -3.13109 -0.00000 -0.00056 0.00078 0.00022 -3.13087 D87 3.13981 0.00001 0.00087 -0.00144 -0.00057 3.13924 D88 0.00080 0.00001 0.00113 -0.00189 -0.00076 0.00003 D89 -0.00297 -0.00000 0.00032 -0.00048 -0.00016 -0.00313 D90 3.14120 0.00000 0.00058 -0.00093 -0.00035 3.14085 D91 0.00017 -0.00000 0.00017 -0.00031 -0.00014 0.00003 D92 -3.13901 -0.00000 0.00014 -0.00037 -0.00023 -3.13924 D93 3.13330 0.00000 0.00031 -0.00036 -0.00005 3.13325 D94 -0.00588 0.00000 0.00028 -0.00042 -0.00015 -0.00603 D95 -0.00109 -0.00000 0.00020 -0.00038 -0.00018 -0.00127 D96 3.14104 0.00000 0.00034 -0.00074 -0.00040 3.14064 D97 3.13810 0.00000 0.00023 -0.00031 -0.00009 3.13801 D98 -0.00296 0.00000 0.00037 -0.00068 -0.00031 -0.00327 D99 -0.00003 0.00000 -0.00030 0.00062 0.00032 0.00029 D100 3.14112 0.00000 -0.00029 0.00054 0.00025 3.14137 D101 3.14103 0.00000 -0.00045 0.00099 0.00054 3.14157 D102 -0.00100 0.00000 -0.00043 0.00090 0.00047 -0.00053 D103 0.00208 -0.00000 0.00005 -0.00019 -0.00015 0.00193 D104 3.14108 -0.00000 -0.00021 0.00026 0.00004 3.14112 D105 -3.13907 -0.00000 0.00003 -0.00011 -0.00008 -3.13915 D106 -0.00007 -0.00000 -0.00023 0.00034 0.00011 0.00004 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.044325 0.001800 NO RMS Displacement 0.006373 0.001200 NO Predicted change in Energy=-1.459203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109587 5.347155 7.708504 2 9 0 -0.408518 7.462772 1.430403 3 9 0 2.929027 10.180431 4.794136 4 8 0 2.671434 5.926315 5.022523 5 1 0 1.736066 5.731214 4.884079 6 7 0 5.306561 6.028807 1.684075 7 7 0 4.964045 8.100082 2.519975 8 7 0 4.773637 7.158581 3.486349 9 7 0 1.861019 7.733198 8.746393 10 7 0 -0.025436 9.121652 15.995818 11 6 0 5.279845 7.374096 1.463212 12 6 0 4.982283 5.931398 2.961783 13 6 0 4.393785 7.531348 4.834659 14 6 0 2.870647 7.328966 5.110830 15 6 0 1.983089 8.116927 4.087257 16 6 0 1.148421 7.426087 3.199222 17 6 0 0.396911 8.154318 2.291241 18 6 0 0.398604 9.546149 2.256679 19 6 0 1.246208 10.232970 3.116398 20 6 0 2.014237 9.509194 3.982831 21 6 0 2.521322 7.845752 6.460584 22 6 0 2.161867 7.129229 7.580961 23 6 0 1.699027 5.510270 9.335962 24 6 0 1.609927 6.863695 9.727475 25 6 0 1.260657 7.332737 11.081104 26 6 0 1.129757 6.438589 12.154221 27 6 0 0.799058 6.896325 13.421053 28 6 0 0.592637 8.266695 13.634997 29 6 0 0.722521 9.169847 12.568790 30 6 0 1.054412 8.703060 11.306822 31 6 0 0.250403 8.742722 14.939218 32 1 0 5.503408 7.825631 0.508453 33 1 0 4.888802 5.024140 3.536831 34 1 0 1.101568 6.346421 3.156429 35 1 0 -0.293850 10.052430 1.588645 36 1 0 2.547246 8.920642 6.592999 37 1 0 1.529430 4.634356 9.943612 38 1 0 1.291879 5.377238 12.015634 39 1 0 0.702350 6.199287 14.243595 40 1 0 0.562913 10.227885 12.734064 41 1 0 1.154670 9.397232 10.483311 42 1 0 4.669364 8.571575 4.979008 43 1 0 4.944176 6.908579 5.540862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087400 0.000000 3 F 5.703120 5.462561 0.000000 4 O 2.804566 4.974950 4.268022 0.000000 5 H 2.874786 4.418756 4.607252 0.965476 0.000000 6 N 6.854126 5.897689 5.706236 4.254367 4.803855 7 N 6.530496 5.518855 3.693367 4.030394 4.649771 8 N 5.310840 5.583383 3.774184 2.880550 3.635637 9 N 2.613847 7.664700 4.769688 4.217677 4.352128 10 N 9.353327 14.664581 11.633037 11.742933 11.750264 11 C 7.291276 5.689149 4.949436 4.644198 5.192279 12 C 5.578986 5.809558 5.062377 3.096240 3.777991 13 C 4.271680 5.886915 3.027341 2.361761 3.210357 14 C 3.354802 4.931163 2.869592 1.419476 1.972688 15 C 4.560819 3.634084 2.377504 2.479380 2.527365 16 C 5.057610 2.356719 3.647016 2.809504 2.461029 17 C 6.337204 1.366745 4.096490 4.194920 3.793096 18 C 7.090938 2.382149 3.639237 5.091055 4.821386 19 C 6.760477 3.640700 2.376857 4.920555 4.861118 20 C 5.586797 4.070930 1.394853 3.788125 3.893939 21 C 2.823086 5.833811 2.897240 2.403079 2.751956 22 C 1.787397 6.674390 4.202947 2.872675 3.067397 23 C 1.686352 8.411413 6.629592 4.441218 4.457516 24 C 2.574063 8.560048 6.089220 4.913456 4.975632 25 C 4.004703 9.794849 7.100619 6.377673 6.418256 26 C 4.681420 10.881888 8.450420 7.314390 7.329594 27 C 6.062229 12.064608 9.473427 8.659215 8.666914 28 C 6.778508 12.271948 9.342480 9.163705 9.182302 29 C 6.337137 11.325061 8.144642 8.441854 8.479756 30 C 5.032234 10.060920 6.936273 7.058150 7.109722 31 C 8.201809 13.585306 10.590785 10.589352 10.601047 32 H 8.336762 5.994375 5.526265 5.657235 6.142113 33 H 5.023070 6.200449 5.657638 2.817432 3.500682 34 H 4.768230 2.550640 4.552068 2.474525 1.940577 35 H 8.085097 2.597021 4.547362 6.132639 5.801151 36 H 3.769045 6.124893 2.229066 3.383461 3.708216 37 H 2.416686 9.177707 7.696422 5.214446 5.181184 38 H 4.384167 10.921900 8.826151 7.149003 7.154137 39 H 6.738981 12.923169 10.492849 9.432919 9.428054 40 H 7.174258 11.677426 8.285120 9.078394 9.122423 41 H 5.001454 9.388335 6.010695 6.645904 6.717820 42 H 4.939584 6.293403 2.377260 3.315270 4.084225 43 H 3.895075 6.771583 3.914517 2.529599 3.479873 6 7 8 9 10 6 N 0.000000 7 N 2.259696 0.000000 8 N 2.192849 1.362556 0.000000 9 N 8.040712 6.966467 6.040000 0.000000 10 N 15.582743 14.406140 13.541476 7.618443 0.000000 11 C 1.363560 1.320429 2.096611 8.053698 15.569091 12 C 1.321810 2.213305 1.350807 6.815459 14.322746 13 C 3.607904 2.450799 1.449546 4.664474 12.109090 14 C 4.400766 3.418986 2.507856 3.794743 11.405437 15 C 4.602282 3.367901 3.011092 4.676505 12.118477 16 C 4.640926 3.933781 3.646394 5.601180 12.961704 17 C 5.384339 4.573180 4.644943 6.632491 13.745165 18 C 6.065280 4.796216 5.133564 6.895059 13.752234 19 C 6.017724 4.327499 4.693771 6.190614 12.989672 20 C 5.313829 3.581468 3.658711 5.086173 12.191075 21 C 5.820127 4.643273 3.793574 2.381930 9.951612 22 C 6.772982 5.865862 4.856753 1.346670 8.919858 23 C 8.475527 7.989064 6.810883 2.305481 7.769784 24 C 8.891481 8.045298 7.003405 1.334767 6.860386 25 C 10.313764 9.359318 8.369687 2.443702 5.385969 26 C 11.279963 10.501477 9.430178 3.718070 4.826093 27 C 12.602651 11.731567 10.703476 4.866268 3.501612 28 C 13.040467 11.944902 11.031942 5.078569 2.585815 29 C 12.221153 10.959635 10.146303 4.239205 3.508031 30 C 10.854937 9.636259 8.796468 2.854302 4.829905 31 C 14.443992 13.299211 12.415207 6.477987 1.155888 32 H 2.156249 2.100585 3.137736 9.007730 16.495644 33 H 2.148623 3.240536 2.138141 6.606512 14.005917 34 H 4.466618 4.289421 3.775253 5.809269 13.184155 35 H 6.896612 5.685464 6.136372 7.826599 14.439704 36 H 6.330408 4.806637 4.208675 2.553045 9.750493 37 H 9.188643 8.883593 7.654596 3.338578 7.693025 38 H 11.103302 10.538796 9.383204 4.069693 5.621194 39 H 13.377943 12.618175 11.541836 5.823626 3.484276 40 H 12.737218 11.323654 10.614663 4.879556 3.494130 41 H 10.296167 8.922369 8.189381 2.506955 5.644141 42 H 4.210495 2.521108 2.058022 4.773141 11.988071 43 H 3.972421 3.247435 2.076683 4.523415 11.785620 11 12 13 14 15 11 C 0.000000 12 C 2.101341 0.000000 13 C 3.489482 2.532555 0.000000 14 C 4.371658 3.321235 1.561147 0.000000 15 C 4.278553 3.877937 2.590940 1.567273 0.000000 16 C 4.481640 4.121768 3.635673 2.574828 1.400905 17 C 5.013724 5.139712 4.778291 3.840658 2.396462 18 C 5.401289 5.879941 5.163998 4.378707 2.811455 19 C 5.213101 5.699622 4.489813 3.879408 2.441966 20 C 4.644494 4.759460 3.209320 2.599849 1.396525 21 C 5.727621 4.686436 2.499720 1.486920 2.448656 22 C 6.870851 5.543135 3.561648 2.577559 3.635035 23 C 8.847389 7.182428 5.622118 4.746798 5.867219 24 C 9.056868 7.616860 5.668799 4.808254 5.789811 25 C 10.423984 9.040886 6.990996 6.183547 7.074656 26 C 11.506349 9.979985 8.088510 7.309776 8.283773 27 C 12.778720 11.306051 9.330139 8.575457 9.487442 28 C 13.073600 11.774553 9.614334 8.872998 9.649618 29 C 12.137866 10.996713 8.716630 7.976494 8.639102 30 C 10.794308 9.630677 7.376531 6.601300 7.302610 31 C 14.448916 13.181547 10.988047 10.269450 11.007220 32 H 1.079550 3.143011 4.475927 5.325409 5.028453 33 H 3.158338 1.078210 2.866268 3.444219 4.279190 34 H 4.623970 3.907695 3.880618 2.813310 2.185911 35 H 6.185086 6.834178 6.234291 5.462333 3.895341 36 H 6.014451 5.296292 2.903722 2.198828 2.691278 37 H 9.668970 7.896230 6.534409 5.693467 6.828690 38 H 11.456218 9.792772 8.113471 7.346977 8.416818 39 H 13.626145 12.069336 10.194565 9.454369 10.414838 40 H 12.546939 11.553706 9.184089 8.476029 9.013342 41 H 10.122863 9.123377 6.773527 6.007151 6.575331 42 H 3.763969 3.337311 1.085749 2.190169 2.866705 43 H 4.117841 2.758257 1.090640 2.158976 3.512992 16 17 18 19 20 16 C 0.000000 17 C 1.385466 0.000000 18 C 2.438293 1.392261 0.000000 19 C 2.809807 2.392276 1.388983 0.000000 20 C 2.388099 2.704240 2.364580 1.365440 0.000000 21 C 3.563349 4.689537 5.007005 4.302128 3.027117 22 C 4.507198 5.669834 6.107256 5.513979 4.316546 23 C 6.452372 7.636399 8.252010 7.822527 6.689302 24 C 6.568665 7.644259 8.029673 7.429041 6.337434 25 C 7.883234 8.870330 9.138534 8.476326 7.462595 26 C 9.009301 10.037886 10.399656 9.802710 8.773969 27 C 10.241510 11.207898 11.481514 10.840621 9.868322 28 C 10.484318 11.346001 11.451671 10.720743 9.835093 29 C 9.539963 10.332731 10.324057 9.526395 8.689210 30 C 8.208086 9.056165 9.112956 8.334294 7.430475 31 C 11.847678 12.662504 12.708826 11.957907 11.123894 32 H 5.134763 5.418734 5.663524 5.542600 5.203845 33 H 4.458002 5.614855 6.499941 6.370021 5.345816 34 H 1.081528 2.124519 3.397346 3.889445 3.393971 35 H 3.401732 2.138603 1.087236 2.176787 3.369644 36 H 3.963348 4.869940 4.879712 3.937215 2.728272 37 H 7.309290 8.498912 9.192030 8.833773 7.715568 38 H 9.052485 10.152682 10.649645 10.137880 9.062051 39 H 11.121250 12.115041 12.449092 11.848245 10.860930 40 H 9.955206 10.647995 10.500827 9.641910 8.899828 41 H 7.546086 8.320400 8.262644 7.414732 6.558021 42 H 4.108141 5.064785 5.157544 4.236454 2.986837 43 H 4.489861 5.726214 6.197166 5.532140 4.216065 21 22 23 24 25 21 C 0.000000 22 C 1.377627 0.000000 23 C 3.794528 2.432134 0.000000 24 C 3.530957 2.232190 1.411730 0.000000 25 C 4.816811 3.620027 2.561070 1.474551 0.000000 26 C 6.027774 4.738875 3.021329 2.510054 1.402931 27 C 7.232962 6.001514 4.406706 3.781678 2.424642 28 C 7.441050 6.356703 5.225293 4.274578 2.800160 29 C 6.503775 5.578018 4.979684 3.765487 2.424412 30 C 5.135448 4.193500 3.807063 2.487206 1.404019 31 C 8.823201 7.771809 6.629008 5.704500 4.230097 32 H 6.657410 7.853104 9.887321 10.053601 11.402843 33 H 4.702636 5.312491 6.636332 7.242863 8.683842 34 H 3.896297 4.616655 6.264402 6.610949 7.987402 35 H 6.044040 7.105174 9.199114 8.946114 9.996000 36 H 1.083325 2.081765 4.458022 3.864523 4.931515 37 H 4.840289 3.493778 1.079457 2.241238 2.940644 38 H 6.201908 4.846924 2.713689 2.747067 2.167555 39 H 8.160562 6.883726 5.054995 4.654081 3.405549 40 H 6.990456 6.221961 5.923998 4.631802 3.406025 41 H 4.522960 3.818628 4.089158 2.682788 2.151913 42 H 2.708500 3.890767 6.097339 5.901267 7.098562 43 H 2.755794 3.457157 5.185464 5.352285 6.666521 26 27 28 29 30 26 C 0.000000 27 C 1.386993 0.000000 28 C 2.413125 1.402247 0.000000 29 C 2.792397 2.429221 1.403336 0.000000 30 C 2.419006 2.792753 2.413307 1.385859 0.000000 31 C 3.720015 2.452557 1.429937 2.454437 3.720525 32 H 12.517053 13.774243 14.021996 13.042834 11.711884 33 H 9.507391 10.859509 11.443084 10.775949 9.413275 34 H 8.998307 10.283793 10.665217 9.834020 8.484390 35 H 11.256905 12.294769 12.210214 11.062349 9.903614 36 H 6.252763 7.333235 7.337430 6.253143 4.949345 37 H 2.881282 4.212190 5.262869 5.302202 4.317214 38 H 1.082569 2.127369 3.385297 3.874795 3.408796 39 H 2.146026 1.082492 2.157917 3.410221 3.875237 40 H 3.875087 3.409841 2.158432 1.082698 2.145620 41 H 3.397959 3.874445 3.395161 2.141886 1.081710 42 H 8.280225 9.436836 9.572816 8.575564 7.288786 43 H 7.648999 8.903907 9.289531 8.504556 7.183085 31 32 33 34 35 31 C 0.000000 32 H 15.384477 0.000000 33 H 12.859123 4.170991 0.000000 34 H 12.054081 5.345656 4.029426 0.000000 35 H 13.425698 6.303463 7.479239 4.259066 0.000000 36 H 8.658321 6.852711 5.477752 4.530630 5.864839 37 H 6.593229 10.723757 7.244595 7.012851 10.123505 38 H 4.578046 12.495872 9.216975 8.914092 11.536640 39 H 2.675297 14.640672 11.556044 11.095326 13.266005 40 H 2.676953 13.403167 11.418467 10.348285 11.179678 41 H 4.593603 10.994510 9.017830 7.936842 9.035629 42 H 10.897812 4.608462 3.835664 4.582823 6.190394 43 H 10.664178 5.145762 2.751421 4.557102 7.276039 36 37 38 39 40 36 H 0.000000 37 H 5.534871 0.000000 38 H 6.598229 2.213951 0.000000 39 H 8.327126 4.650046 2.446859 0.000000 40 H 6.584766 6.325215 4.957450 4.304385 0.000000 41 H 4.159440 4.807984 4.304322 4.956932 2.471042 42 H 2.688903 7.071646 8.433582 10.353624 8.930129 43 H 3.301615 6.018038 7.589924 9.707406 9.052923 41 42 43 41 H 0.000000 42 H 6.582716 0.000000 43 H 6.706829 1.776727 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): 0.3071621 0.0580368 0.0548019 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 2788.7659577327 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.57D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.003203 -0.001502 0.000603 Rot= 1.000000 -0.000009 -0.000020 -0.000174 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2322 2143. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3343 1784. Error on total polarization charges = 0.02198 SCF Done: E(RB3LYP) = -1755.12773635 A.U. after 14 cycles NFock= 14 Conv=0.38D-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 0.000052916 0.000319395 0.000547973 2 9 -0.000153993 -0.000220803 -0.000118869 3 9 -0.000254107 -0.000142613 -0.000617179 4 8 -0.000092719 -0.000208042 -0.000004402 5 1 0.000062847 -0.000029724 -0.000049705 6 7 0.000178958 -0.000531968 -0.000489828 7 7 0.000015071 0.000405388 0.000163704 8 7 0.000130466 0.000020165 -0.000741571 9 7 0.000140139 0.000074019 -0.000624545 10 7 -0.000097010 0.000292592 0.000168011 11 6 -0.000194467 -0.000149596 0.000671455 12 6 -0.000077231 0.000245213 0.000072555 13 6 -0.000134644 0.000098068 0.000361121 14 6 -0.000175893 -0.000262539 0.000480431 15 6 -0.000169330 0.000156760 -0.000213005 16 6 0.000216984 0.000185563 -0.000127197 17 6 0.000020607 -0.000141713 -0.000230421 18 6 -0.000006024 0.000051297 0.000110108 19 6 0.000014319 0.000514885 -0.000004794 20 6 0.000364726 0.000214331 0.000631484 21 6 0.000262022 -0.000178795 -0.000495154 22 6 -0.000097947 -0.000150423 0.000069314 23 6 -0.000124046 0.000061035 -0.000234409 24 6 0.000020600 -0.000454550 0.000618679 25 6 -0.000074877 0.000257427 0.000053873 26 6 0.000068355 -0.000283849 -0.000093347 27 6 -0.000069047 -0.000054183 0.000423731 28 6 -0.000009833 0.000103580 -0.000194317 29 6 -0.000057418 0.000282944 0.000090736 30 6 0.000092427 -0.000155780 -0.000176473 31 6 0.000160878 -0.000552908 -0.000146260 32 1 -0.000043387 -0.000070667 0.000103032 33 1 0.000046245 0.000131456 -0.000029094 34 1 -0.000089098 0.000127599 0.000101781 35 1 -0.000029150 -0.000131183 0.000007818 36 1 0.000020147 -0.000060846 0.000058145 37 1 0.000010932 -0.000001762 -0.000093401 38 1 -0.000058957 0.000179328 0.000041353 39 1 0.000013645 0.000063398 -0.000096320 40 1 0.000028866 -0.000113734 -0.000045861 41 1 -0.000033121 0.000009609 0.000066759 42 1 0.000111592 0.000010864 0.000013672 43 1 0.000009556 0.000090760 -0.000029581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741571 RMS 0.000236720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650095 RMS 0.000166849 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= -7.11D-06 DEPred=-1.46D-05 R= 4.87D-01 Trust test= 4.87D-01 RLast= 4.44D-02 DXMaxT set to 2.12D-01 ITU= 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00267 0.00573 0.00794 0.01028 0.01084 Eigenvalues --- 0.01152 0.01453 0.01512 0.01609 0.01688 Eigenvalues --- 0.01736 0.01756 0.01777 0.01972 0.02049 Eigenvalues --- 0.02055 0.02114 0.02115 0.02121 0.02133 Eigenvalues --- 0.02156 0.02157 0.02177 0.02189 0.02192 Eigenvalues --- 0.02205 0.02243 0.02260 0.02287 0.02311 Eigenvalues --- 0.02397 0.02445 0.02481 0.02505 0.03348 Eigenvalues --- 0.03562 0.04757 0.05457 0.06652 0.06894 Eigenvalues --- 0.07725 0.08583 0.09476 0.12584 0.12907 Eigenvalues --- 0.15712 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16013 0.16045 0.16110 Eigenvalues --- 0.16134 0.17167 0.20266 0.22039 0.22115 Eigenvalues --- 0.22563 0.22693 0.22995 0.23562 0.23695 Eigenvalues --- 0.23805 0.24121 0.24595 0.24864 0.24982 Eigenvalues --- 0.24998 0.25018 0.25185 0.25583 0.25765 Eigenvalues --- 0.25962 0.26155 0.26999 0.28807 0.33116 Eigenvalues --- 0.33601 0.34547 0.34622 0.35156 0.35207 Eigenvalues --- 0.35322 0.35527 0.35545 0.35640 0.35702 Eigenvalues --- 0.35791 0.35954 0.36035 0.36112 0.36833 Eigenvalues --- 0.38543 0.41005 0.41411 0.41484 0.42083 Eigenvalues --- 0.42220 0.43077 0.44034 0.45168 0.45277 Eigenvalues --- 0.45745 0.46253 0.46467 0.47003 0.47855 Eigenvalues --- 0.48649 0.48790 0.49537 0.51031 0.51823 Eigenvalues --- 0.52711 0.53306 0.54200 0.54621 0.55751 Eigenvalues --- 0.59414 0.63296 1.30953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.42477392D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55724 0.20280 0.13801 0.10102 0.00092 Iteration 1 RMS(Cart)= 0.00490549 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37769 -0.00019 -0.00120 -0.00004 -0.00124 3.37645 R2 3.18674 -0.00023 -0.00051 0.00018 -0.00033 3.18641 R3 2.58277 0.00028 0.00068 -0.00018 0.00050 2.58327 R4 2.63589 -0.00059 -0.00128 -0.00107 -0.00234 2.63355 R5 1.82449 -0.00005 0.00007 -0.00007 0.00000 1.82449 R6 2.68242 0.00024 -0.00062 0.00050 -0.00013 2.68229 R7 2.57676 0.00012 0.00005 0.00014 0.00019 2.57695 R8 2.49786 -0.00004 0.00041 -0.00011 0.00030 2.49816 R9 2.57486 -0.00033 -0.00020 -0.00018 -0.00038 2.57448 R10 2.49525 -0.00000 0.00005 -0.00005 0.00001 2.49526 R11 2.55266 -0.00006 -0.00037 0.00002 -0.00034 2.55231 R12 2.73924 0.00023 0.00069 0.00008 0.00077 2.74002 R13 2.54484 -0.00009 0.00004 -0.00034 -0.00029 2.54454 R14 2.52234 0.00063 0.00063 0.00065 0.00128 2.52362 R15 2.18431 0.00027 0.00008 0.00009 0.00017 2.18448 R16 2.04005 -0.00013 -0.00006 -0.00016 -0.00021 2.03984 R17 2.03752 -0.00013 -0.00011 -0.00014 -0.00025 2.03727 R18 2.95014 0.00006 0.00028 0.00002 0.00030 2.95044 R19 2.05177 0.00004 0.00005 -0.00001 0.00005 2.05182 R20 2.06101 -0.00007 -0.00008 -0.00008 -0.00015 2.06086 R21 2.96172 0.00065 0.00163 0.00130 0.00293 2.96465 R22 2.80987 -0.00023 -0.00124 -0.00030 -0.00154 2.80833 R23 2.64733 -0.00004 -0.00001 -0.00018 -0.00019 2.64714 R24 2.63905 0.00037 -0.00019 0.00057 0.00038 2.63943 R25 2.61815 -0.00006 -0.00017 -0.00005 -0.00023 2.61793 R26 2.04379 -0.00013 -0.00024 -0.00012 -0.00036 2.04343 R27 2.63099 0.00014 -0.00016 0.00045 0.00030 2.63129 R28 2.62480 0.00030 0.00052 -0.00034 0.00018 2.62498 R29 2.05458 -0.00005 0.00004 -0.00012 -0.00008 2.05450 R30 2.58031 0.00033 0.00102 -0.00012 0.00090 2.58121 R31 2.60334 0.00037 0.00053 0.00036 0.00089 2.60423 R32 2.04719 -0.00005 0.00008 -0.00007 0.00001 2.04720 R33 2.66778 -0.00014 -0.00005 -0.00052 -0.00057 2.66722 R34 2.03988 -0.00005 -0.00001 -0.00009 -0.00010 2.03978 R35 2.78650 0.00011 -0.00006 0.00017 0.00011 2.78660 R36 2.65116 0.00015 0.00011 0.00013 0.00024 2.65140 R37 2.65321 -0.00010 -0.00031 0.00004 -0.00027 2.65294 R38 2.62104 0.00013 0.00023 -0.00000 0.00023 2.62127 R39 2.04576 -0.00019 -0.00018 -0.00021 -0.00038 2.04537 R40 2.64986 -0.00007 -0.00013 0.00005 -0.00009 2.64978 R41 2.04561 -0.00012 -0.00011 -0.00014 -0.00025 2.04536 R42 2.65192 0.00008 -0.00000 0.00007 0.00007 2.65199 R43 2.70219 -0.00008 0.00009 -0.00016 -0.00008 2.70211 R44 2.61889 0.00007 0.00025 -0.00005 0.00020 2.61909 R45 2.04600 -0.00012 -0.00014 -0.00013 -0.00027 2.04574 R46 2.04414 -0.00005 0.00000 -0.00010 -0.00009 2.04404 A1 1.55034 0.00033 0.00059 0.00011 0.00070 1.55104 A2 1.92258 0.00008 0.00022 0.00005 0.00027 1.92285 A3 1.79720 -0.00057 -0.00063 -0.00072 -0.00135 1.79584 A4 1.79377 -0.00044 -0.00041 -0.00068 -0.00109 1.79268 A5 1.90788 0.00024 0.00027 0.00029 0.00057 1.90845 A6 2.11604 -0.00005 0.00028 -0.00012 0.00016 2.11620 A7 2.25921 -0.00019 -0.00055 -0.00017 -0.00072 2.25849 A8 1.96705 0.00022 0.00024 0.00016 0.00040 1.96745 A9 2.00149 0.00056 0.00055 0.00085 0.00140 2.00289 A10 2.15538 -0.00030 -0.00039 -0.00045 -0.00084 2.15454 A11 2.12630 -0.00026 -0.00017 -0.00040 -0.00057 2.12573 A12 1.92444 0.00020 0.00020 0.00026 0.00046 1.92491 A13 2.21282 -0.00006 -0.00001 0.00002 0.00001 2.21283 A14 2.14592 -0.00014 -0.00019 -0.00028 -0.00047 2.14544 A15 1.96804 -0.00005 0.00011 -0.00006 0.00005 1.96809 A16 1.87919 -0.00004 -0.00064 0.00009 -0.00055 1.87864 A17 1.89991 0.00003 0.00021 -0.00009 0.00012 1.90003 A18 1.92657 0.00008 -0.00007 0.00039 0.00032 1.92689 A19 1.87947 0.00004 0.00052 0.00001 0.00054 1.88000 A20 1.91017 -0.00006 -0.00013 -0.00037 -0.00050 1.90967 A21 1.82763 0.00014 0.00065 -0.00019 0.00045 1.82808 A22 1.95702 -0.00003 0.00003 0.00024 0.00027 1.95730 A23 1.94651 0.00000 0.00131 0.00010 0.00140 1.94791 A24 1.95175 -0.00014 -0.00135 -0.00014 -0.00149 1.95026 A25 1.92276 -0.00021 -0.00110 -0.00030 -0.00140 1.92136 A26 1.85987 0.00022 0.00042 0.00027 0.00069 1.86056 A27 2.09841 -0.00037 -0.00105 -0.00057 -0.00161 2.09680 A28 2.13818 0.00048 0.00070 0.00060 0.00129 2.13948 A29 2.04600 -0.00012 0.00033 -0.00003 0.00030 2.04631 A30 2.07078 0.00031 0.00015 0.00063 0.00078 2.07156 A31 2.14502 -0.00016 -0.00067 -0.00034 -0.00101 2.14401 A32 2.06609 -0.00014 0.00062 -0.00024 0.00038 2.06647 A33 2.05610 -0.00004 0.00015 -0.00000 0.00015 2.05625 A34 2.08392 0.00021 0.00015 0.00050 0.00064 2.08457 A35 2.14250 -0.00018 -0.00034 -0.00052 -0.00085 2.14165 A36 2.07111 0.00015 0.00057 -0.00029 0.00028 2.07139 A37 2.07144 -0.00020 -0.00065 -0.00009 -0.00074 2.07070 A38 2.13969 0.00005 0.00010 0.00039 0.00049 2.14018 A39 2.06450 -0.00014 -0.00056 0.00099 0.00043 2.06493 A40 2.03856 0.00026 0.00032 0.00097 0.00129 2.03985 A41 2.07475 -0.00024 -0.00009 -0.00019 -0.00029 2.07446 A42 2.16924 -0.00003 -0.00025 -0.00085 -0.00109 2.16814 A43 2.23798 0.00055 0.00099 0.00080 0.00179 2.23976 A44 2.03776 -0.00022 -0.00022 -0.00015 -0.00037 2.03739 A45 2.00744 -0.00033 -0.00076 -0.00065 -0.00141 2.00603 A46 1.95937 -0.00029 -0.00028 -0.00014 -0.00042 1.95895 A47 2.19473 0.00044 0.00054 0.00044 0.00099 2.19571 A48 2.12803 -0.00015 -0.00026 -0.00033 -0.00059 2.12743 A49 1.95599 -0.00001 -0.00012 0.00002 -0.00010 1.95589 A50 2.09789 -0.00007 -0.00039 -0.00025 -0.00064 2.09726 A51 2.22925 0.00008 0.00051 0.00024 0.00075 2.23000 A52 1.99194 -0.00025 -0.00043 -0.00014 -0.00057 1.99137 A53 2.10841 0.00010 0.00004 -0.00002 0.00002 2.10843 A54 2.18278 0.00014 0.00038 0.00016 0.00054 2.18331 A55 2.11946 -0.00003 -0.00015 -0.00017 -0.00033 2.11914 A56 2.08614 -0.00001 -0.00001 0.00011 0.00010 2.08624 A57 2.07758 0.00004 0.00016 0.00006 0.00023 2.07781 A58 2.10663 0.00000 -0.00005 -0.00001 -0.00005 2.10657 A59 2.10942 0.00002 -0.00005 0.00005 -0.00000 2.10942 A60 2.06711 -0.00002 0.00010 -0.00004 0.00006 2.06717 A61 2.09090 -0.00011 -0.00019 -0.00016 -0.00035 2.09055 A62 2.09766 0.00004 0.00012 -0.00002 0.00010 2.09776 A63 2.09462 0.00007 0.00007 0.00018 0.00025 2.09487 A64 2.09370 0.00013 0.00025 0.00024 0.00049 2.09419 A65 2.09408 -0.00016 -0.00016 -0.00013 -0.00029 2.09379 A66 2.09541 0.00003 -0.00008 -0.00011 -0.00020 2.09521 A67 2.09121 -0.00005 -0.00012 -0.00015 -0.00027 2.09094 A68 2.09358 0.00006 0.00009 0.00020 0.00029 2.09387 A69 2.09839 -0.00000 0.00003 -0.00005 -0.00002 2.09838 A70 2.10634 -0.00001 -0.00006 0.00002 -0.00004 2.10630 A71 2.08326 0.00006 0.00023 0.00016 0.00039 2.08365 A72 2.09358 -0.00005 -0.00017 -0.00018 -0.00035 2.09323 A73 3.13611 0.00049 0.00511 0.00020 0.00531 3.14142 A74 3.14225 -0.00005 -0.00023 -0.00088 -0.00111 3.14113 D1 -0.00957 0.00009 0.00068 0.00149 0.00216 -0.00741 D2 3.08301 0.00005 0.00061 0.00087 0.00148 3.08449 D3 0.00374 -0.00010 -0.00074 -0.00175 -0.00249 0.00126 D4 3.13555 -0.00003 -0.00041 -0.00044 -0.00085 3.13470 D5 -2.81008 0.00001 -0.00945 0.00076 -0.00869 -2.81877 D6 -0.69033 -0.00009 -0.01066 0.00060 -0.01006 -0.70040 D7 1.39394 0.00017 -0.00920 0.00118 -0.00802 1.38592 D8 0.00214 0.00002 0.00009 0.00026 0.00035 0.00249 D9 3.13639 0.00001 0.00017 0.00011 0.00029 3.13668 D10 -0.00262 -0.00000 0.00007 -0.00004 0.00003 -0.00259 D11 3.14010 0.00002 0.00027 0.00043 0.00071 3.14081 D12 -0.00093 0.00003 0.00024 0.00032 0.00056 -0.00038 D13 -3.13313 0.00002 -0.00024 0.00028 0.00004 -3.13309 D14 -0.00076 -0.00003 -0.00021 -0.00036 -0.00057 -0.00133 D15 -3.13515 -0.00002 -0.00029 -0.00022 -0.00050 -3.13565 D16 0.00236 -0.00002 -0.00020 -0.00018 -0.00038 0.00198 D17 -3.14031 -0.00004 -0.00039 -0.00063 -0.00102 -3.14134 D18 3.13355 -0.00001 0.00034 -0.00014 0.00020 3.13375 D19 -0.00912 -0.00003 0.00014 -0.00059 -0.00045 -0.00957 D20 1.76317 0.00000 0.00216 0.00033 0.00249 1.76566 D21 -0.36633 -0.00004 0.00263 -0.00019 0.00244 -0.36389 D22 -2.43550 0.00004 0.00303 0.00025 0.00327 -2.43223 D23 -1.36694 -0.00001 0.00157 0.00028 0.00185 -1.36509 D24 2.78675 -0.00005 0.00204 -0.00024 0.00180 2.78854 D25 0.71758 0.00002 0.00244 0.00020 0.00263 0.72021 D26 0.01304 -0.00005 -0.00042 -0.00079 -0.00120 0.01183 D27 -3.08169 -0.00003 -0.00038 -0.00022 -0.00060 -3.08229 D28 -0.01036 -0.00003 -0.00016 -0.00056 -0.00072 -0.01108 D29 -3.14144 0.00000 0.00017 0.00006 0.00023 -3.14120 D30 1.13873 0.00003 0.00026 0.00080 0.00106 1.13979 D31 -0.98448 0.00005 0.00057 0.00071 0.00127 -0.98321 D32 -3.04936 0.00001 0.00161 0.00065 0.00226 -3.04710 D33 -3.04190 -0.00000 -0.00053 0.00115 0.00062 -3.04128 D34 1.11808 0.00002 -0.00023 0.00106 0.00083 1.11891 D35 -0.94680 -0.00002 0.00082 0.00100 0.00182 -0.94499 D36 -0.95759 -0.00000 -0.00041 0.00094 0.00052 -0.95707 D37 -3.08080 0.00002 -0.00011 0.00084 0.00073 -3.08006 D38 1.13751 -0.00002 0.00094 0.00079 0.00172 1.13923 D39 -0.03017 0.00008 0.00204 -0.00038 0.00166 -0.02851 D40 -3.13397 0.00012 0.00260 -0.00043 0.00217 -3.13180 D41 2.01668 0.00014 0.00198 -0.00056 0.00142 2.01810 D42 -1.08712 0.00019 0.00254 -0.00061 0.00193 -1.08519 D43 -2.16453 -0.00005 0.00012 -0.00083 -0.00071 -2.16524 D44 1.01486 -0.00001 0.00068 -0.00088 -0.00020 1.01466 D45 0.10133 0.00000 0.00243 0.00004 0.00247 0.10380 D46 -3.03833 -0.00002 0.00178 -0.00048 0.00130 -3.03704 D47 -1.92035 -0.00005 0.00153 0.00040 0.00193 -1.91842 D48 1.22317 -0.00007 0.00088 -0.00012 0.00076 1.22393 D49 2.24230 0.00011 0.00354 0.00058 0.00411 2.24642 D50 -0.89736 0.00009 0.00289 0.00006 0.00295 -0.89441 D51 -3.12058 -0.00001 -0.00006 -0.00037 -0.00043 -3.12102 D52 -0.03478 0.00007 0.00219 0.00070 0.00289 -0.03189 D53 -0.01483 -0.00004 -0.00059 -0.00030 -0.00089 -0.01573 D54 3.07097 0.00004 0.00166 0.00077 0.00243 3.07340 D55 0.05325 0.00020 0.00146 0.00257 0.00402 0.05728 D56 -3.12741 0.00000 0.00080 0.00049 0.00128 -3.12612 D57 -3.05162 0.00025 0.00203 0.00253 0.00456 -3.04706 D58 0.05091 0.00005 0.00137 0.00045 0.00182 0.05273 D59 3.13836 0.00005 0.00040 0.00025 0.00065 3.13901 D60 -0.04256 -0.00002 -0.00069 -0.00044 -0.00113 -0.04369 D61 0.05000 -0.00003 -0.00171 -0.00077 -0.00248 0.04752 D62 -3.13091 -0.00010 -0.00280 -0.00145 -0.00426 -3.13517 D63 -3.11539 -0.00000 0.00016 0.00031 0.00047 -3.11492 D64 0.07149 -0.00004 -0.00025 0.00014 -0.00011 0.07137 D65 0.06612 0.00007 0.00127 0.00102 0.00229 0.06842 D66 -3.03018 0.00004 0.00086 0.00085 0.00171 -3.02848 D67 -0.03022 -0.00006 -0.00052 -0.00085 -0.00137 -0.03159 D68 3.06422 -0.00004 -0.00010 -0.00069 -0.00080 3.06342 D69 3.07380 -0.00019 -0.00148 -0.00196 -0.00344 3.07037 D70 -0.02797 -0.00000 -0.00081 0.00013 -0.00068 -0.02865 D71 0.06085 0.00004 0.00028 0.00003 0.00031 0.06116 D72 -3.13420 -0.00000 0.00022 -0.00063 -0.00042 -3.13461 D73 -3.08265 0.00006 0.00092 0.00054 0.00146 -3.08118 D74 0.00550 0.00002 0.00086 -0.00012 0.00073 0.00623 D75 0.00281 0.00010 0.00069 0.00174 0.00242 0.00523 D76 3.13337 0.00006 0.00034 0.00107 0.00142 3.13478 D77 -3.12810 0.00002 0.00033 0.00032 0.00064 -3.12745 D78 0.00246 -0.00002 -0.00001 -0.00035 -0.00036 0.00210 D79 -3.02495 -0.00003 0.00287 -0.00071 0.00216 -3.02279 D80 0.11584 -0.00004 0.00249 -0.00082 0.00166 0.11751 D81 0.12836 0.00001 0.00324 -0.00001 0.00323 0.13159 D82 -3.01403 0.00000 0.00286 -0.00012 0.00273 -3.01129 D83 -3.14024 -0.00002 -0.00056 -0.00020 -0.00077 -3.14101 D84 0.00993 -0.00002 -0.00054 -0.00028 -0.00082 0.00911 D85 0.00214 -0.00001 -0.00018 -0.00009 -0.00027 0.00187 D86 -3.13087 -0.00001 -0.00016 -0.00016 -0.00033 -3.13119 D87 3.13924 0.00001 0.00046 0.00018 0.00065 3.13988 D88 0.00003 0.00002 0.00062 0.00022 0.00084 0.00087 D89 -0.00313 0.00000 0.00009 0.00007 0.00016 -0.00297 D90 3.14085 0.00001 0.00025 0.00010 0.00035 3.14120 D91 0.00003 0.00000 0.00008 0.00004 0.00013 0.00016 D92 -3.13924 0.00000 0.00014 0.00000 0.00014 -3.13910 D93 3.13325 0.00001 0.00006 0.00012 0.00019 3.13343 D94 -0.00603 0.00001 0.00012 0.00008 0.00019 -0.00583 D95 -0.00127 0.00000 0.00011 0.00001 0.00012 -0.00114 D96 3.14064 0.00001 0.00027 0.00006 0.00033 3.14096 D97 3.13801 0.00000 0.00006 0.00006 0.00011 3.13812 D98 -0.00327 0.00001 0.00022 0.00010 0.00032 -0.00295 D99 0.00029 -0.00000 -0.00020 -0.00003 -0.00023 0.00006 D100 3.14137 0.00000 -0.00016 0.00001 -0.00015 3.14122 D101 3.14157 -0.00001 -0.00036 -0.00007 -0.00043 3.14114 D102 -0.00053 -0.00000 -0.00032 -0.00003 -0.00035 -0.00089 D103 0.00193 0.00000 0.00010 -0.00001 0.00009 0.00202 D104 3.14112 -0.00000 -0.00005 -0.00005 -0.00010 3.14102 D105 -3.13915 -0.00000 0.00006 -0.00005 0.00001 -3.13914 D106 0.00004 -0.00001 -0.00010 -0.00008 -0.00018 -0.00014 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.020952 0.001800 NO RMS Displacement 0.004903 0.001200 NO Predicted change in Energy=-1.204223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109587 5.342118 7.712363 2 9 0 -0.405976 7.464028 1.424883 3 9 0 2.931920 10.179666 4.789935 4 8 0 2.668059 5.922486 5.018044 5 1 0 1.731792 5.727497 4.885654 6 7 0 5.307037 6.035507 1.681686 7 7 0 4.967454 8.105317 2.525363 8 7 0 4.772926 7.160260 3.487151 9 7 0 1.859908 7.728601 8.746305 10 7 0 -0.021424 9.132739 15.993454 11 6 0 5.283288 7.381926 1.466827 12 6 0 4.979995 5.934724 2.958590 13 6 0 4.391329 7.528014 4.836783 14 6 0 2.867679 7.324752 5.110381 15 6 0 1.982493 8.116842 4.085563 16 6 0 1.149011 7.427106 3.195716 17 6 0 0.398854 8.155393 2.286845 18 6 0 0.400168 9.547432 2.254380 19 6 0 1.247654 10.233566 3.114918 20 6 0 2.015454 9.509325 3.981917 21 6 0 2.518369 7.839542 6.460005 22 6 0 2.160106 7.123346 7.581552 23 6 0 1.697070 5.506688 9.338998 24 6 0 1.609079 6.860208 9.729355 25 6 0 1.260263 7.331373 11.082425 26 6 0 1.132395 6.438765 12.157355 27 6 0 0.802966 6.898257 13.424016 28 6 0 0.594769 8.268713 13.635382 29 6 0 0.721288 9.170331 12.567424 30 6 0 1.052061 8.701645 11.305749 31 6 0 0.254262 8.746617 14.939325 32 1 0 5.509377 7.836451 0.514213 33 1 0 4.883955 5.025993 3.530637 34 1 0 1.100356 6.347638 3.154821 35 1 0 -0.292399 10.053792 1.586593 36 1 0 2.543960 8.914339 6.593286 37 1 0 1.527248 4.630958 9.946758 38 1 0 1.295823 5.377621 12.020317 39 1 0 0.708707 6.202696 14.247915 40 1 0 0.560148 10.228276 12.730868 41 1 0 1.149608 9.394633 10.480982 42 1 0 4.667109 8.567682 4.984914 43 1 0 4.941270 6.903141 5.541351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.096686 0.000000 3 F 5.711277 5.462583 0.000000 4 O 2.812129 4.973615 4.271444 0.000000 5 H 2.877765 4.422954 4.612079 0.965476 0.000000 6 N 6.861016 5.894501 5.698811 4.255381 4.810682 7 N 6.535108 5.522323 3.684373 4.033042 4.657737 8 N 5.315207 5.582674 3.768735 2.882044 3.641032 9 N 2.612791 7.668602 4.775960 4.220793 4.350340 10 N 9.353422 14.668870 11.633449 11.747284 11.749582 11 C 7.296569 5.690011 4.939568 4.645485 5.199869 12 C 5.584691 5.805145 5.056477 3.096215 3.782504 13 C 4.272406 5.887214 3.027098 2.362252 3.212069 14 C 3.357953 4.931441 2.873560 1.419409 1.972806 15 C 4.568251 3.634579 2.377561 2.480870 2.532185 16 C 5.066554 2.356947 3.646489 2.809317 2.466615 17 C 6.346445 1.367010 4.096286 4.194593 3.798053 18 C 7.099039 2.382962 3.638478 5.091306 4.825839 19 C 6.767990 3.641572 2.375992 4.921874 4.865650 20 C 5.593809 4.072467 1.393614 3.790101 3.898644 21 C 2.823584 5.834832 2.904538 2.403489 2.749185 22 C 1.786740 6.678728 4.210690 2.876048 3.065895 23 C 1.686178 8.419454 6.637436 4.448186 4.458951 24 C 2.573589 8.566755 6.096440 4.919066 4.975895 25 C 4.004473 9.801125 7.106521 6.383069 6.418312 26 C 4.681399 10.890532 8.456447 7.320831 7.330949 27 C 6.062327 12.073145 9.478789 8.665510 8.668162 28 C 6.778037 12.277837 9.346440 9.168523 9.181957 29 C 6.336734 11.328654 8.148312 8.445800 8.478432 30 C 5.031621 10.064248 6.940768 7.061899 7.108109 31 C 8.201331 13.591214 10.594036 10.594052 10.600683 32 H 8.342280 5.996618 5.515047 5.658697 6.150393 33 H 5.028308 6.193672 5.653018 2.815364 3.502044 34 H 4.775019 2.551087 4.551117 2.471851 1.943983 35 H 8.092865 2.597293 4.546810 6.132443 5.804996 36 H 3.768525 6.125187 2.236882 3.383485 3.705616 37 H 2.416069 9.186185 7.704160 5.221275 5.182568 38 H 4.384283 10.932174 8.832602 7.156237 7.156528 39 H 6.739176 12.933043 10.498207 9.439708 9.429976 40 H 7.173611 11.679030 8.287707 9.081342 9.120150 41 H 5.000969 9.389356 6.015059 6.648698 6.715246 42 H 4.938032 6.295083 2.376424 3.315774 4.085657 43 H 3.894678 6.771480 3.916342 2.530419 3.480349 6 7 8 9 10 6 N 0.000000 7 N 2.260802 0.000000 8 N 2.193183 1.362355 0.000000 9 N 8.041027 6.964114 6.038823 0.000000 10 N 15.582428 14.399097 13.538245 7.617886 0.000000 11 C 1.363661 1.320434 2.095547 8.051740 15.563683 12 C 1.321968 2.213440 1.350626 6.815466 14.323029 13 C 3.608426 2.451094 1.449954 4.661833 12.104497 14 C 4.400975 3.420623 2.508366 3.794554 11.404254 15 C 4.600345 3.368138 3.009927 4.678491 12.117987 16 C 4.638751 3.935714 3.645394 5.604044 12.963842 17 C 5.380557 4.575096 4.643655 6.636374 13.747835 18 C 6.061267 4.797210 5.132185 6.898122 13.751795 19 C 6.013023 4.325960 4.691621 6.193725 12.987651 20 C 5.309707 3.578699 3.656029 5.088671 12.188836 21 C 5.819240 4.642205 3.792402 2.381816 9.950355 22 C 6.774584 5.866048 4.857192 1.346515 8.919464 23 C 8.482096 7.992116 6.814639 2.305363 7.770667 24 C 8.894943 8.045277 7.004646 1.335443 6.860166 25 C 10.316470 9.357647 8.369962 2.444344 5.385708 26 C 11.284055 10.500492 9.431142 3.718630 4.827469 27 C 12.606083 11.729476 10.703762 4.866988 3.503505 28 C 13.041608 11.940670 11.030514 5.078914 2.585874 29 C 12.221109 10.954778 10.144334 4.239810 3.505813 30 C 10.855216 9.632295 8.794952 2.854853 4.828332 31 C 14.444572 13.294055 12.413184 6.478267 1.155977 32 H 2.155768 2.100165 3.136552 9.005421 16.488695 33 H 2.148659 3.240337 2.137595 6.606977 14.008923 34 H 4.468078 4.294194 3.776052 5.809361 13.185055 35 H 6.892702 5.687170 6.135322 7.829459 14.438817 36 H 6.328198 4.803732 4.206324 2.551351 9.746387 37 H 9.196248 8.887254 7.658871 3.338733 7.695905 38 H 11.109003 10.539229 9.385252 4.069944 5.623333 39 H 13.382178 12.616462 11.542479 5.824204 3.487859 40 H 12.735647 11.317404 10.611622 4.880009 3.490401 41 H 10.295415 8.917969 8.187462 2.507846 5.641565 42 H 4.211026 2.520591 2.057992 4.767861 11.978714 43 H 3.972857 3.246860 2.077062 4.521936 11.783289 11 12 13 14 15 11 C 0.000000 12 C 2.100414 0.000000 13 C 3.489060 2.532333 0.000000 14 C 4.371948 3.320280 1.561308 0.000000 15 C 4.277047 3.875142 2.591051 1.568825 0.000000 16 C 4.481445 4.118236 3.635369 2.574924 1.400805 17 C 5.012822 5.135121 4.778666 3.841538 2.396828 18 C 5.399493 5.875575 5.164903 4.380144 2.811329 19 C 5.209069 5.695160 4.490827 3.881695 2.441856 20 C 4.640069 4.755362 3.209544 2.602322 1.396724 21 C 5.725908 4.684852 2.497975 1.486106 2.449905 22 C 6.871026 5.544039 3.560319 2.578354 3.638752 23 C 8.851472 7.188214 5.622698 4.749409 5.873070 24 C 9.057669 7.619898 5.667816 4.809864 5.794045 25 C 10.423388 9.043435 6.989298 6.184588 7.077757 26 C 11.506818 9.983754 8.086896 7.311362 8.288089 27 C 12.778169 11.309337 9.328104 8.576798 9.491203 28 C 13.070667 11.775890 9.611339 8.873151 9.651315 29 C 12.133981 10.997064 8.713737 7.976254 8.639585 30 C 10.791170 9.631178 7.373984 6.601128 7.303341 31 C 14.445127 13.182461 10.984610 10.269361 11.008521 32 H 1.079437 3.141941 4.475464 5.325897 5.027134 33 H 3.157404 1.078078 2.865102 3.441694 4.275485 34 H 4.627743 3.906483 3.879793 2.811121 2.185069 35 H 6.183972 6.829879 6.235431 5.463592 3.895095 36 H 6.011056 5.293712 2.901719 2.197860 2.690711 37 H 9.673928 7.902895 6.535116 5.695947 6.834635 38 H 11.458327 9.797876 8.112305 7.349099 8.422301 39 H 13.626209 12.073299 10.192525 9.455934 10.419207 40 H 12.541466 11.552794 9.180737 8.475079 9.012353 41 H 10.118958 9.123005 6.771263 6.006624 6.574788 42 H 3.763327 3.337117 1.085775 2.190563 2.866924 43 H 4.116790 2.758620 1.090559 2.159461 3.513795 16 17 18 19 20 16 C 0.000000 17 C 1.385346 0.000000 18 C 2.437758 1.392419 0.000000 19 C 2.809355 2.392690 1.389077 0.000000 20 C 2.388404 2.705512 2.365372 1.365917 0.000000 21 C 3.563822 4.691202 5.009087 4.305308 3.030185 22 C 4.511112 5.674596 6.111655 5.518773 4.321017 23 C 6.459744 7.644205 8.258413 7.828444 6.694834 24 C 6.574304 7.650693 8.034792 7.433771 6.341609 25 C 7.888074 8.875993 9.142486 8.479626 7.465320 26 C 9.015989 10.045489 10.405233 9.807113 8.777580 27 C 10.247807 11.215180 11.486563 10.844332 9.871223 28 C 10.488189 11.350793 11.454265 10.722270 9.835998 29 C 9.542048 10.335587 10.324930 9.526668 8.689114 30 C 8.210145 9.059012 9.114143 8.335152 7.430949 31 C 11.851330 12.667111 12.711035 11.958865 11.124222 32 H 5.135252 5.418616 5.662125 5.538241 5.199132 33 H 4.452787 5.608590 6.494350 6.365086 5.341555 34 H 1.081337 2.124491 3.397019 3.888923 3.393782 35 H 3.400945 2.138248 1.087194 2.177122 3.370491 36 H 3.962477 4.870617 4.880856 3.939520 2.729941 37 H 7.316971 8.507008 9.198625 8.839764 7.721149 38 H 9.060657 10.161744 10.656596 10.143404 9.066682 39 H 11.128528 12.123375 12.455012 11.852510 10.864258 40 H 9.955523 10.648966 10.499806 9.640497 8.898255 41 H 7.546275 8.321252 8.262081 7.414333 6.557492 42 H 4.108425 5.066316 5.159701 4.238482 2.987301 43 H 4.489740 5.726560 6.198231 5.533725 4.217159 21 22 23 24 25 21 C 0.000000 22 C 1.378098 0.000000 23 C 3.795437 2.432407 0.000000 24 C 3.531933 2.232920 1.411431 0.000000 25 C 4.817450 3.620650 2.561213 1.474608 0.000000 26 C 6.028506 4.739495 3.021715 2.509985 1.403059 27 C 7.233676 6.002240 4.407182 3.781770 2.424822 28 C 7.441132 6.356965 5.225204 4.274314 2.799835 29 C 6.503926 5.578464 4.979675 3.765564 2.424352 30 C 5.135613 4.193857 3.806823 2.487203 1.403875 31 C 8.823142 7.772006 6.628914 5.704196 4.229732 32 H 6.655719 7.853243 9.891326 10.054065 11.401631 33 H 4.700346 5.313018 6.642617 7.246603 8.687659 34 H 3.893685 4.617439 6.269555 6.614078 7.990007 35 H 6.045947 7.109278 9.205104 8.950932 9.999658 36 H 1.083332 2.081266 4.457381 3.863727 4.930114 37 H 4.840948 3.493810 1.079404 2.241320 2.941643 38 H 6.202639 4.847388 2.714245 2.746761 2.167499 39 H 8.161230 6.884370 5.055566 4.654071 3.405650 40 H 6.990307 6.222211 5.923746 4.631762 3.405814 41 H 4.523281 3.819234 4.089005 2.683164 2.151980 42 H 2.706135 3.887634 6.094987 5.897180 7.093285 43 H 2.755217 3.456268 5.186235 5.352076 6.666086 26 27 28 29 30 26 C 0.000000 27 C 1.387115 0.000000 28 C 2.412947 1.402202 0.000000 29 C 2.792600 2.429556 1.403373 0.000000 30 C 2.419155 2.793083 2.413241 1.385965 0.000000 31 C 3.719765 2.452279 1.429897 2.454295 3.720400 32 H 12.516959 13.772928 14.018035 13.037827 11.707839 33 H 9.512643 10.864566 11.446319 10.778072 9.415211 34 H 9.003052 10.288245 10.667160 9.834042 8.484180 35 H 11.262303 12.299668 12.212571 11.062853 9.904438 36 H 6.251387 7.331747 7.335345 6.251238 4.947556 37 H 2.882848 4.213853 5.263908 5.303147 4.317772 38 H 1.082365 2.127349 3.385014 3.874798 3.408689 39 H 2.146085 1.082358 2.157917 3.410435 3.875432 40 H 3.875149 3.410051 2.158526 1.082556 2.145587 41 H 3.398187 3.874726 3.394964 2.141730 1.081660 42 H 8.274684 9.430643 9.565769 8.568964 7.282821 43 H 7.648181 8.902921 9.288175 8.503770 7.182538 31 32 33 34 35 31 C 0.000000 32 H 15.379483 0.000000 33 H 12.862164 4.169969 0.000000 34 H 12.055932 5.350594 4.025370 0.000000 35 H 13.427696 6.302953 7.473467 4.258484 0.000000 36 H 8.656050 6.849137 5.474910 4.527139 5.866026 37 H 6.594306 10.728721 7.251906 7.018521 10.129690 38 H 4.577728 12.497612 9.223502 8.920547 11.543467 39 H 2.675090 14.640019 11.561893 11.100951 13.271859 40 H 2.676969 13.396356 11.419427 10.346586 11.178200 41 H 4.593298 10.989632 9.018740 7.934686 9.034603 42 H 10.890158 4.607742 3.834776 4.582529 6.193047 43 H 10.662474 5.144505 2.751352 4.555956 7.277226 36 37 38 39 40 36 H 0.000000 37 H 5.534151 0.000000 38 H 6.596884 2.216012 0.000000 39 H 8.325533 4.651915 2.446967 0.000000 40 H 6.582693 6.325861 4.957313 4.304509 0.000000 41 H 4.158014 4.808389 4.304336 4.957079 2.470710 42 H 2.686037 7.069400 8.428461 10.347236 8.923256 43 H 3.301301 6.018801 7.589037 9.706156 9.052067 41 42 43 41 H 0.000000 42 H 6.577494 0.000000 43 H 6.707026 1.776368 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): 0.3069380 0.0580119 0.0547863 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 2788.3300632140 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.56D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= -0.000350 -0.000283 0.000095 Rot= 1.000000 0.000021 0.000006 0.000039 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2870 2608. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2197 1857. Error on total polarization charges = 0.02197 SCF Done: E(RB3LYP) = -1755.12774980 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 -0.000059103 0.000068776 0.000095902 2 9 -0.000005612 -0.000041236 -0.000009078 3 9 -0.000076730 -0.000063145 -0.000123210 4 8 -0.000046750 -0.000099980 0.000112766 5 1 0.000040629 0.000000843 -0.000052344 6 7 0.000024346 -0.000089515 -0.000102645 7 7 -0.000020834 0.000025657 -0.000007598 8 7 0.000042164 -0.000014882 -0.000113654 9 7 0.000018789 0.000020796 -0.000175535 10 7 -0.000001409 0.000029158 0.000070094 11 6 -0.000007539 0.000036602 0.000075237 12 6 -0.000033378 0.000046522 0.000057490 13 6 -0.000047780 0.000030707 0.000076446 14 6 -0.000031924 0.000023063 0.000032695 15 6 -0.000044523 -0.000051047 0.000006030 16 6 0.000084052 0.000102920 0.000020278 17 6 -0.000046171 -0.000075216 -0.000100355 18 6 0.000015407 0.000043806 0.000043516 19 6 0.000007816 0.000106926 0.000027240 20 6 0.000094008 0.000094084 0.000092195 21 6 0.000067347 -0.000078927 -0.000118764 22 6 0.000007287 -0.000022195 0.000057429 23 6 0.000056865 0.000036660 -0.000078257 24 6 -0.000046339 -0.000119520 0.000141704 25 6 -0.000015872 0.000064647 0.000011477 26 6 0.000015095 -0.000079996 -0.000039573 27 6 -0.000015322 -0.000010124 0.000105162 28 6 0.000018780 -0.000031713 -0.000016735 29 6 -0.000015007 0.000085893 0.000026440 30 6 0.000032800 -0.000041228 -0.000036602 31 6 -0.000000465 -0.000048309 -0.000093227 32 1 -0.000008320 -0.000015384 0.000015344 33 1 0.000010710 0.000035198 0.000006495 34 1 -0.000042396 0.000020603 0.000007729 35 1 -0.000013868 -0.000036377 0.000005842 36 1 0.000011117 0.000003693 0.000011804 37 1 0.000006929 -0.000002680 -0.000026681 38 1 -0.000017024 0.000044309 0.000010129 39 1 0.000005691 0.000015738 -0.000027396 40 1 0.000011340 -0.000032613 -0.000010082 41 1 -0.000008021 0.000001574 0.000019221 42 1 0.000043888 -0.000001446 0.000006742 43 1 -0.000010673 0.000017358 -0.000003671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175535 RMS 0.000055266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152963 RMS 0.000031946 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= -1.35D-05 DEPred=-1.20D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 3.5676D-01 7.3564D-02 Trust test= 1.12D+00 RLast= 2.45D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00275 0.00584 0.00798 0.01032 0.01083 Eigenvalues --- 0.01156 0.01452 0.01512 0.01609 0.01693 Eigenvalues --- 0.01738 0.01756 0.01779 0.01972 0.02048 Eigenvalues --- 0.02055 0.02114 0.02116 0.02121 0.02130 Eigenvalues --- 0.02147 0.02156 0.02157 0.02188 0.02192 Eigenvalues --- 0.02193 0.02227 0.02261 0.02288 0.02309 Eigenvalues --- 0.02396 0.02449 0.02479 0.02504 0.03208 Eigenvalues --- 0.03660 0.04765 0.05448 0.06816 0.07142 Eigenvalues --- 0.07706 0.08631 0.09458 0.12389 0.12933 Eigenvalues --- 0.15743 0.15971 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16024 0.16057 Eigenvalues --- 0.16143 0.17211 0.20240 0.22041 0.22120 Eigenvalues --- 0.22433 0.22813 0.23018 0.23431 0.23596 Eigenvalues --- 0.23780 0.23977 0.24547 0.24870 0.24936 Eigenvalues --- 0.24997 0.25018 0.25184 0.25433 0.25782 Eigenvalues --- 0.26068 0.26377 0.27008 0.29868 0.31470 Eigenvalues --- 0.33503 0.34597 0.35068 0.35166 0.35193 Eigenvalues --- 0.35440 0.35519 0.35540 0.35560 0.35701 Eigenvalues --- 0.35753 0.36032 0.36041 0.36177 0.37157 Eigenvalues --- 0.38721 0.40953 0.41014 0.41441 0.42008 Eigenvalues --- 0.42209 0.43690 0.43727 0.45089 0.45187 Eigenvalues --- 0.45440 0.46019 0.46425 0.46731 0.47705 Eigenvalues --- 0.48352 0.48692 0.49875 0.51041 0.51837 Eigenvalues --- 0.52726 0.53313 0.54155 0.54249 0.54907 Eigenvalues --- 0.59626 0.63874 1.30724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.01332287D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03387 0.16779 -0.08174 -0.13483 -0.02361 RFO-DIIS coefs: 0.03853 Iteration 1 RMS(Cart)= 0.00361243 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37645 -0.00006 0.00039 -0.00051 -0.00012 3.37633 R2 3.18641 -0.00009 0.00013 -0.00039 -0.00025 3.18616 R3 2.58327 0.00003 -0.00023 0.00021 -0.00002 2.58325 R4 2.63355 -0.00015 0.00031 -0.00049 -0.00018 2.63337 R5 1.82449 -0.00003 -0.00004 -0.00005 -0.00009 1.82439 R6 2.68229 0.00010 0.00027 0.00011 0.00038 2.68267 R7 2.57695 0.00004 0.00002 0.00009 0.00010 2.57705 R8 2.49816 0.00004 -0.00018 0.00019 0.00001 2.49817 R9 2.57448 -0.00003 0.00001 -0.00007 -0.00006 2.57442 R10 2.49526 -0.00001 -0.00003 0.00000 -0.00002 2.49523 R11 2.55231 -0.00005 0.00013 -0.00019 -0.00006 2.55226 R12 2.74002 0.00006 -0.00023 0.00032 0.00009 2.74010 R13 2.54454 -0.00005 -0.00008 -0.00004 -0.00012 2.54443 R14 2.52362 0.00014 -0.00014 0.00037 0.00023 2.52385 R15 2.18448 0.00007 -0.00001 0.00007 0.00006 2.18454 R16 2.03984 -0.00002 -0.00003 -0.00005 -0.00008 2.03976 R17 2.03727 -0.00003 0.00000 -0.00008 -0.00008 2.03720 R18 2.95044 0.00001 -0.00006 0.00007 0.00001 2.95045 R19 2.05182 0.00001 -0.00005 0.00007 0.00002 2.05183 R20 2.06086 -0.00002 -0.00000 -0.00005 -0.00006 2.06080 R21 2.96465 0.00008 -0.00022 0.00037 0.00015 2.96480 R22 2.80833 -0.00011 0.00042 -0.00062 -0.00020 2.80813 R23 2.64714 -0.00004 -0.00006 -0.00007 -0.00013 2.64701 R24 2.63943 0.00008 0.00029 -0.00003 0.00026 2.63969 R25 2.61793 -0.00001 0.00003 -0.00004 -0.00001 2.61792 R26 2.04343 -0.00002 0.00006 -0.00009 -0.00003 2.04340 R27 2.63129 0.00005 0.00015 0.00001 0.00017 2.63146 R28 2.62498 0.00007 -0.00021 0.00032 0.00011 2.62508 R29 2.05450 -0.00001 -0.00005 -0.00000 -0.00005 2.05445 R30 2.58121 0.00005 -0.00039 0.00035 -0.00003 2.58118 R31 2.60423 0.00003 -0.00015 0.00016 0.00001 2.60423 R32 2.04720 0.00001 -0.00007 0.00009 0.00002 2.04722 R33 2.66722 -0.00003 -0.00004 -0.00003 -0.00007 2.66715 R34 2.03978 -0.00001 -0.00002 -0.00003 -0.00005 2.03973 R35 2.78660 0.00002 0.00006 0.00002 0.00008 2.78669 R36 2.65140 0.00003 -0.00001 0.00008 0.00007 2.65147 R37 2.65294 -0.00002 0.00014 -0.00016 -0.00002 2.65292 R38 2.62127 0.00004 -0.00010 0.00017 0.00007 2.62134 R39 2.04537 -0.00005 0.00001 -0.00016 -0.00015 2.04522 R40 2.64978 -0.00001 0.00007 -0.00009 -0.00002 2.64976 R41 2.04536 -0.00003 0.00000 -0.00010 -0.00010 2.04526 R42 2.65199 0.00002 0.00002 0.00003 0.00005 2.65205 R43 2.70211 -0.00003 -0.00008 -0.00002 -0.00009 2.70202 R44 2.61909 0.00002 -0.00012 0.00012 -0.00000 2.61909 R45 2.04574 -0.00003 0.00001 -0.00011 -0.00010 2.04564 R46 2.04404 -0.00001 -0.00004 -0.00001 -0.00005 2.04399 A1 1.55104 0.00005 -0.00022 0.00029 0.00008 1.55112 A2 1.92285 0.00002 -0.00008 0.00020 0.00011 1.92296 A3 1.79584 -0.00008 0.00001 -0.00034 -0.00033 1.79552 A4 1.79268 -0.00004 -0.00009 -0.00013 -0.00022 1.79246 A5 1.90845 0.00003 0.00003 0.00005 0.00008 1.90853 A6 2.11620 0.00002 -0.00015 0.00025 0.00010 2.11630 A7 2.25849 -0.00005 0.00012 -0.00031 -0.00019 2.25830 A8 1.96745 0.00002 -0.00011 0.00023 0.00012 1.96758 A9 2.00289 0.00006 0.00007 0.00024 0.00031 2.00320 A10 2.15454 -0.00004 0.00001 -0.00020 -0.00020 2.15435 A11 2.12573 -0.00002 -0.00008 -0.00003 -0.00011 2.12562 A12 1.92491 0.00003 -0.00002 0.00018 0.00015 1.92506 A13 2.21283 0.00001 0.00000 0.00008 0.00008 2.21292 A14 2.14544 -0.00004 0.00002 -0.00026 -0.00024 2.14521 A15 1.96809 -0.00002 -0.00010 0.00001 -0.00009 1.96800 A16 1.87864 -0.00001 0.00036 -0.00029 0.00007 1.87871 A17 1.90003 0.00001 -0.00023 0.00019 -0.00004 1.89999 A18 1.92689 0.00003 0.00019 0.00021 0.00040 1.92729 A19 1.88000 0.00000 -0.00021 0.00008 -0.00013 1.87987 A20 1.90967 -0.00002 -0.00001 -0.00020 -0.00022 1.90946 A21 1.82808 0.00003 -0.00046 0.00061 0.00014 1.82823 A22 1.95730 0.00003 -0.00007 0.00060 0.00054 1.95783 A23 1.94791 -0.00003 -0.00057 0.00015 -0.00042 1.94749 A24 1.95026 -0.00002 0.00068 -0.00050 0.00018 1.95044 A25 1.92136 -0.00002 0.00041 -0.00064 -0.00023 1.92113 A26 1.86056 0.00002 0.00003 -0.00025 -0.00022 1.86034 A27 2.09680 -0.00002 0.00004 0.00009 0.00013 2.09693 A28 2.13948 0.00005 0.00016 -0.00003 0.00013 2.13961 A29 2.04631 -0.00003 -0.00018 -0.00008 -0.00026 2.04605 A30 2.07156 0.00008 0.00006 0.00030 0.00036 2.07192 A31 2.14401 -0.00002 0.00013 0.00001 0.00014 2.14414 A32 2.06647 -0.00006 -0.00021 -0.00025 -0.00046 2.06600 A33 2.05625 -0.00001 -0.00009 0.00001 -0.00007 2.05617 A34 2.08457 0.00007 0.00005 0.00030 0.00035 2.08492 A35 2.14165 -0.00006 0.00006 -0.00036 -0.00030 2.14134 A36 2.07139 0.00004 -0.00019 0.00032 0.00014 2.07153 A37 2.07070 -0.00006 0.00019 -0.00050 -0.00031 2.07039 A38 2.14018 0.00002 -0.00000 0.00018 0.00018 2.14036 A39 2.06493 -0.00004 0.00025 -0.00037 -0.00012 2.06481 A40 2.03985 0.00001 0.00018 -0.00019 -0.00000 2.03985 A41 2.07446 -0.00003 -0.00025 0.00011 -0.00014 2.07432 A42 2.16814 0.00001 0.00005 0.00007 0.00013 2.16827 A43 2.23976 0.00004 -0.00028 0.00043 0.00015 2.23991 A44 2.03739 -0.00001 0.00012 -0.00019 -0.00007 2.03732 A45 2.00603 -0.00003 0.00016 -0.00024 -0.00008 2.00595 A46 1.95895 -0.00002 0.00013 -0.00022 -0.00010 1.95885 A47 2.19571 0.00002 -0.00015 0.00023 0.00008 2.19579 A48 2.12743 -0.00000 0.00002 0.00003 0.00005 2.12749 A49 1.95589 0.00002 0.00007 0.00004 0.00011 1.95600 A50 2.09726 -0.00003 0.00007 -0.00024 -0.00017 2.09709 A51 2.23000 0.00001 -0.00015 0.00020 0.00006 2.23006 A52 1.99137 -0.00006 0.00013 -0.00035 -0.00022 1.99115 A53 2.10843 0.00002 0.00001 0.00008 0.00009 2.10852 A54 2.18331 0.00004 -0.00014 0.00027 0.00013 2.18345 A55 2.11914 -0.00001 -0.00003 -0.00001 -0.00003 2.11910 A56 2.08624 -0.00000 0.00005 -0.00005 -0.00001 2.08623 A57 2.07781 0.00001 -0.00002 0.00006 0.00004 2.07785 A58 2.10657 -0.00001 -0.00000 -0.00001 -0.00001 2.10656 A59 2.10942 0.00001 0.00005 0.00003 0.00007 2.10949 A60 2.06717 -0.00000 -0.00004 -0.00002 -0.00006 2.06710 A61 2.09055 -0.00003 0.00002 -0.00012 -0.00010 2.09045 A62 2.09776 0.00001 -0.00006 0.00007 0.00001 2.09777 A63 2.09487 0.00002 0.00004 0.00005 0.00009 2.09496 A64 2.09419 0.00003 -0.00000 0.00015 0.00014 2.09433 A65 2.09379 -0.00002 0.00001 -0.00008 -0.00007 2.09372 A66 2.09521 -0.00002 -0.00001 -0.00007 -0.00008 2.09513 A67 2.09094 -0.00002 -0.00001 -0.00008 -0.00009 2.09085 A68 2.09387 0.00002 0.00004 0.00006 0.00010 2.09397 A69 2.09838 0.00000 -0.00002 0.00002 -0.00001 2.09837 A70 2.10630 0.00000 0.00002 -0.00000 0.00002 2.10632 A71 2.08365 0.00001 -0.00002 0.00011 0.00009 2.08373 A72 2.09323 -0.00002 0.00000 -0.00011 -0.00010 2.09313 A73 3.14142 0.00001 -0.00118 0.00116 -0.00002 3.14141 A74 3.14113 0.00003 0.00012 0.00164 0.00177 3.14290 D1 -0.00741 -0.00001 -0.00005 -0.00031 -0.00036 -0.00777 D2 3.08449 0.00000 -0.00017 0.00059 0.00042 3.08492 D3 0.00126 0.00001 0.00001 0.00028 0.00029 0.00155 D4 3.13470 0.00000 0.00014 0.00003 0.00017 3.13487 D5 -2.81877 0.00002 0.00324 0.00095 0.00419 -2.81458 D6 -0.70040 0.00003 0.00373 0.00107 0.00480 -0.69560 D7 1.38592 0.00005 0.00332 0.00127 0.00459 1.39051 D8 0.00249 -0.00000 0.00001 -0.00003 -0.00001 0.00248 D9 3.13668 0.00000 -0.00003 0.00018 0.00015 3.13683 D10 -0.00259 0.00000 -0.00006 0.00001 -0.00005 -0.00264 D11 3.14081 0.00001 0.00005 0.00033 0.00038 3.14119 D12 -0.00038 -0.00000 -0.00007 -0.00002 -0.00009 -0.00047 D13 -3.13309 0.00000 0.00007 0.00009 0.00016 -3.13293 D14 -0.00133 0.00000 0.00003 0.00003 0.00007 -0.00127 D15 -3.13565 -0.00000 0.00008 -0.00017 -0.00009 -3.13575 D16 0.00198 0.00000 0.00008 0.00001 0.00009 0.00207 D17 -3.14134 -0.00001 -0.00002 -0.00030 -0.00032 3.14153 D18 3.13375 -0.00000 -0.00007 -0.00011 -0.00018 3.13356 D19 -0.00957 -0.00001 -0.00017 -0.00042 -0.00060 -0.01017 D20 1.76566 -0.00000 -0.00046 -0.00089 -0.00135 1.76431 D21 -0.36389 -0.00002 -0.00089 -0.00096 -0.00185 -0.36574 D22 -2.43223 -0.00001 -0.00094 -0.00066 -0.00160 -2.43383 D23 -1.36509 -0.00000 -0.00029 -0.00076 -0.00104 -1.36614 D24 2.78854 -0.00002 -0.00072 -0.00082 -0.00154 2.78700 D25 0.72021 -0.00000 -0.00077 -0.00052 -0.00129 0.71892 D26 0.01183 0.00001 0.00008 0.00025 0.00033 0.01217 D27 -3.08229 -0.00001 0.00020 -0.00062 -0.00042 -3.08271 D28 -0.01108 -0.00000 -0.00008 -0.00003 -0.00011 -0.01119 D29 -3.14120 -0.00001 -0.00008 -0.00014 -0.00022 -3.14143 D30 1.13979 0.00002 -0.00060 0.00006 -0.00054 1.13925 D31 -0.98321 -0.00001 -0.00060 -0.00078 -0.00138 -0.98459 D32 -3.04710 -0.00000 -0.00133 0.00026 -0.00108 -3.04818 D33 -3.04128 0.00002 -0.00008 -0.00016 -0.00023 -3.04152 D34 1.11891 -0.00001 -0.00008 -0.00100 -0.00107 1.11783 D35 -0.94499 -0.00001 -0.00081 0.00004 -0.00077 -0.94576 D36 -0.95707 0.00002 -0.00011 -0.00024 -0.00035 -0.95741 D37 -3.08006 -0.00002 -0.00011 -0.00108 -0.00119 -3.08125 D38 1.13923 -0.00001 -0.00084 -0.00004 -0.00088 1.13835 D39 -0.02851 -0.00001 -0.00125 0.00158 0.00033 -0.02818 D40 -3.13180 -0.00000 -0.00180 0.00190 0.00010 -3.13170 D41 2.01810 0.00003 -0.00143 0.00241 0.00098 2.01908 D42 -1.08519 0.00003 -0.00198 0.00274 0.00076 -1.08443 D43 -2.16524 0.00000 -0.00051 0.00118 0.00067 -2.16457 D44 1.01466 0.00001 -0.00106 0.00151 0.00045 1.01510 D45 0.10380 -0.00003 -0.00114 -0.00166 -0.00280 0.10099 D46 -3.03704 -0.00002 -0.00107 -0.00131 -0.00237 -3.03941 D47 -1.91842 -0.00003 -0.00048 -0.00211 -0.00259 -1.92101 D48 1.22393 -0.00003 -0.00040 -0.00175 -0.00216 1.22178 D49 2.24642 -0.00000 -0.00155 -0.00099 -0.00254 2.24388 D50 -0.89441 0.00000 -0.00148 -0.00063 -0.00211 -0.89653 D51 -3.12102 -0.00001 -0.00014 -0.00030 -0.00044 -3.12146 D52 -0.03189 0.00001 -0.00064 0.00094 0.00030 -0.03158 D53 -0.01573 -0.00001 0.00038 -0.00061 -0.00022 -0.01595 D54 3.07340 0.00001 -0.00011 0.00064 0.00052 3.07393 D55 0.05728 0.00003 0.00016 0.00115 0.00131 0.05859 D56 -3.12612 0.00002 -0.00022 0.00116 0.00094 -3.12519 D57 -3.04706 0.00004 -0.00038 0.00147 0.00109 -3.04597 D58 0.05273 0.00002 -0.00076 0.00147 0.00071 0.05344 D59 3.13901 0.00001 -0.00023 0.00047 0.00024 3.13925 D60 -0.04369 -0.00001 0.00019 -0.00071 -0.00052 -0.04421 D61 0.04752 -0.00001 0.00023 -0.00072 -0.00049 0.04703 D62 -3.13517 -0.00003 0.00065 -0.00190 -0.00125 -3.13642 D63 -3.11492 0.00000 -0.00001 0.00006 0.00005 -3.11487 D64 0.07137 -0.00000 0.00011 -0.00010 0.00000 0.07138 D65 0.06842 0.00002 -0.00044 0.00127 0.00083 0.06925 D66 -3.02848 0.00002 -0.00031 0.00110 0.00079 -3.02769 D67 -0.03159 -0.00001 0.00009 -0.00045 -0.00037 -0.03196 D68 3.06342 -0.00001 -0.00003 -0.00030 -0.00033 3.06309 D69 3.07037 -0.00003 0.00014 -0.00094 -0.00079 3.06957 D70 -0.02865 -0.00001 0.00052 -0.00093 -0.00042 -0.02906 D71 0.06116 -0.00001 -0.00020 -0.00043 -0.00063 0.06053 D72 -3.13461 0.00000 -0.00032 0.00054 0.00022 -3.13439 D73 -3.08118 -0.00002 -0.00027 -0.00078 -0.00105 -3.08224 D74 0.00623 -0.00000 -0.00039 0.00019 -0.00020 0.00603 D75 0.00523 -0.00001 0.00003 -0.00021 -0.00017 0.00506 D76 3.13478 -0.00001 0.00004 -0.00010 -0.00006 3.13473 D77 -3.12745 -0.00000 -0.00011 0.00007 -0.00004 -3.12749 D78 0.00210 0.00000 -0.00010 0.00018 0.00008 0.00218 D79 -3.02279 -0.00001 -0.00110 -0.00114 -0.00224 -3.02503 D80 0.11751 -0.00002 -0.00097 -0.00140 -0.00238 0.11513 D81 0.13159 -0.00002 -0.00111 -0.00125 -0.00236 0.12923 D82 -3.01129 -0.00002 -0.00098 -0.00152 -0.00250 -3.01379 D83 -3.14101 -0.00000 0.00016 -0.00030 -0.00014 -3.14114 D84 0.00911 -0.00001 0.00013 -0.00046 -0.00033 0.00878 D85 0.00187 -0.00000 0.00003 -0.00003 -0.00000 0.00187 D86 -3.13119 -0.00000 -0.00000 -0.00019 -0.00020 -3.13139 D87 3.13988 0.00000 -0.00012 0.00025 0.00013 3.14002 D88 0.00087 0.00000 -0.00017 0.00034 0.00017 0.00104 D89 -0.00297 0.00000 0.00001 -0.00001 0.00000 -0.00297 D90 3.14120 0.00000 -0.00004 0.00008 0.00004 3.14123 D91 0.00016 0.00000 -0.00002 0.00005 0.00004 0.00020 D92 -3.13910 -0.00000 -0.00005 -0.00001 -0.00006 -3.13917 D93 3.13343 0.00000 0.00001 0.00021 0.00023 3.13366 D94 -0.00583 0.00000 -0.00002 0.00015 0.00012 -0.00571 D95 -0.00114 -0.00000 -0.00003 -0.00004 -0.00007 -0.00121 D96 3.14096 -0.00000 -0.00010 -0.00002 -0.00012 3.14085 D97 3.13812 0.00000 0.00001 0.00003 0.00003 3.13816 D98 -0.00295 0.00000 -0.00006 0.00005 -0.00002 -0.00297 D99 0.00006 0.00000 0.00006 0.00000 0.00007 0.00012 D100 3.14122 0.00000 0.00004 0.00005 0.00009 3.14131 D101 3.14114 0.00000 0.00013 -0.00002 0.00011 3.14125 D102 -0.00089 0.00000 0.00011 0.00003 0.00014 -0.00075 D103 0.00202 -0.00000 -0.00005 0.00002 -0.00003 0.00199 D104 3.14102 -0.00000 -0.00001 -0.00006 -0.00007 3.14095 D105 -3.13914 -0.00000 -0.00003 -0.00003 -0.00006 -3.13920 D106 -0.00014 -0.00000 0.00002 -0.00011 -0.00009 -0.00024 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.017916 0.001800 NO RMS Displacement 0.003613 0.001200 NO Predicted change in Energy=-1.006266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107096 5.342488 7.711077 2 9 0 -0.408764 7.461250 1.428701 3 9 0 2.932219 10.180367 4.787775 4 8 0 2.671405 5.922550 5.018798 5 1 0 1.735885 5.726514 4.883067 6 7 0 5.309910 6.035009 1.682625 7 7 0 4.965984 8.105592 2.523338 8 7 0 4.774502 7.161565 3.486702 9 7 0 1.860899 7.728742 8.745914 10 7 0 -0.019435 9.132716 15.993438 11 6 0 5.282753 7.381111 1.465843 12 6 0 4.984024 5.935702 2.959948 13 6 0 4.392828 7.530316 4.836091 14 6 0 2.869514 7.325291 5.110264 15 6 0 1.982747 8.116606 4.086095 16 6 0 1.148712 7.426320 3.197298 17 6 0 0.396655 8.153666 2.289250 18 6 0 0.396326 9.545804 2.257224 19 6 0 1.244584 10.232822 3.116384 20 6 0 2.014476 9.509228 3.982039 21 6 0 2.520455 7.839776 6.459952 22 6 0 2.160903 7.123619 7.581113 23 6 0 1.694250 5.506915 9.337503 24 6 0 1.608131 6.860304 9.728594 25 6 0 1.259448 7.331411 11.081765 26 6 0 1.127004 6.438141 12.155638 27 6 0 0.797928 6.897572 13.422454 28 6 0 0.594704 8.268601 13.634882 29 6 0 0.725852 9.170915 12.568033 30 6 0 1.056226 8.702231 11.306255 31 6 0 0.254459 8.746446 14.938860 32 1 0 5.506933 7.834593 0.512327 33 1 0 4.890817 5.027853 3.533786 34 1 0 1.100240 6.346846 3.156743 35 1 0 -0.298116 10.051273 1.590753 36 1 0 2.546994 8.914511 6.593621 37 1 0 1.522796 4.631078 9.944604 38 1 0 1.286342 5.376572 12.017703 39 1 0 0.700063 6.201550 14.245474 40 1 0 0.568631 10.229260 12.732356 41 1 0 1.157268 9.395729 10.482371 42 1 0 4.667711 8.570372 4.983226 43 1 0 4.943636 6.906773 5.541114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091329 0.000000 3 F 5.712407 5.462522 0.000000 4 O 2.811277 4.974317 4.272048 0.000000 5 H 2.878005 4.420574 4.612711 0.965428 0.000000 6 N 6.861474 5.899311 5.699067 4.254927 4.807458 7 N 6.536101 5.522800 3.683554 4.032132 4.654232 8 N 5.316901 5.584928 3.768284 2.881925 3.639011 9 N 2.612605 7.665802 4.777557 4.220265 4.352715 10 N 9.353367 14.665501 11.635150 11.746850 11.752604 11 C 7.296830 5.692202 4.939239 4.644354 5.195708 12 C 5.585861 5.809835 5.056485 3.096327 3.780550 13 C 4.275127 5.888154 3.026298 2.362539 3.211737 14 C 3.358126 4.931480 2.873916 1.419610 1.973023 15 C 4.566364 3.634633 2.377596 2.481545 2.531530 16 C 5.063107 2.356881 3.646271 2.810299 2.464940 17 C 6.342282 1.366997 4.096247 4.195569 3.796379 18 C 7.095006 2.383272 3.638285 5.092175 4.824568 19 C 6.765389 3.641901 2.375797 4.922747 4.865116 20 C 5.592497 4.072571 1.393517 3.790868 3.898511 21 C 2.823583 5.834131 2.905872 2.403219 2.750998 22 C 1.786676 6.676028 4.212051 2.875524 3.067898 23 C 1.686043 8.413753 6.638806 4.447336 4.460040 24 C 2.573540 8.562548 6.098173 4.918548 4.978045 25 C 4.004480 9.797011 7.108377 6.382639 6.420790 26 C 4.681363 10.884508 8.458632 7.320211 7.332628 27 C 6.062346 12.067475 9.481014 8.664988 8.670195 28 C 6.777974 12.273940 9.348269 9.168072 9.184703 29 C 6.336775 11.326739 8.149814 8.445590 8.481908 30 C 5.031650 10.062419 6.942248 7.061695 7.111551 31 C 8.201223 13.587347 10.595804 10.593566 10.603471 32 H 8.342151 5.997883 5.514642 5.657244 6.145582 33 H 5.029697 6.199868 5.653052 2.816298 3.501754 34 H 4.771210 2.550513 4.551076 2.473022 1.941405 35 H 8.088019 2.597445 4.546722 6.133180 5.803450 36 H 3.768496 6.125754 2.238720 3.383397 3.707724 37 H 2.415814 9.179401 7.705450 5.220226 5.183102 38 H 4.384270 10.924569 8.834999 7.155498 7.157344 39 H 6.739145 12.926175 10.500551 9.439045 9.431503 40 H 7.173609 11.678604 8.288866 9.081210 9.124064 41 H 5.001100 9.389547 6.016188 6.648774 6.719385 42 H 4.941371 6.295664 2.375335 3.316242 4.085727 43 H 3.898933 6.772559 3.915320 2.530719 3.480761 6 7 8 9 10 6 N 0.000000 7 N 2.261061 0.000000 8 N 2.193281 1.362323 0.000000 9 N 8.040799 6.964483 6.039046 0.000000 10 N 15.581946 14.399757 13.538305 7.617966 0.000000 11 C 1.363716 1.320421 2.095326 8.051668 15.563815 12 C 1.321975 2.213454 1.350596 6.815152 14.322268 13 C 3.608507 2.451179 1.450001 4.662269 12.104633 14 C 4.401030 3.419978 2.508334 3.794472 11.404222 15 C 4.602144 3.367794 3.010859 4.677520 12.117179 16 C 4.641718 3.935378 3.646944 5.602303 12.962158 17 C 5.384866 4.575574 4.645827 6.634235 13.745415 18 C 6.066230 4.798625 5.134651 6.895636 13.748712 19 C 6.016990 4.327312 4.693620 6.192081 12.985626 20 C 5.312004 3.579023 3.657133 5.088046 12.188201 21 C 5.819028 4.642004 3.792217 2.381799 9.950382 22 C 6.774472 5.866332 4.857628 1.346453 8.919504 23 C 8.482278 7.993136 6.815989 2.305269 7.770754 24 C 8.895049 8.046219 7.005561 1.335566 6.860109 25 C 10.316527 9.358656 8.370749 2.444549 5.385607 26 C 11.284645 10.502351 9.432817 3.718935 4.827397 27 C 12.606569 11.731272 10.705233 4.867318 3.503414 28 C 13.041416 11.941570 11.030947 5.079046 2.585855 29 C 12.220458 10.954887 10.143945 4.239905 3.505754 30 C 10.854590 9.632332 8.794579 2.854913 4.828256 31 C 14.444280 13.294900 12.413483 6.478346 1.156008 32 H 2.155671 2.100055 3.136293 9.005372 16.489108 33 H 2.148674 3.240237 2.137399 6.606169 14.007262 34 H 4.471195 4.293992 3.777942 5.807501 13.183151 35 H 6.898461 5.689124 6.138117 7.826354 14.434637 36 H 6.327963 4.803443 4.205658 2.551301 9.746319 37 H 9.196387 8.888362 7.660382 3.338666 7.696207 38 H 11.110196 10.541835 9.387834 4.070310 5.623179 39 H 13.382959 12.618714 11.544430 5.824519 3.487805 40 H 12.734520 11.316834 10.610477 4.879987 3.490399 41 H 10.294386 8.917229 8.186284 2.507833 5.641424 42 H 4.211229 2.521118 2.058087 4.769104 11.979580 43 H 3.972664 3.247252 2.077049 4.522127 11.782952 11 12 13 14 15 11 C 0.000000 12 C 2.100190 0.000000 13 C 3.488954 2.532236 0.000000 14 C 4.371344 3.320538 1.561311 0.000000 15 C 4.277466 3.877140 2.591278 1.568903 0.000000 16 C 4.482217 4.121637 3.636034 2.575035 1.400738 17 C 5.014857 5.139374 4.779578 3.841791 2.397022 18 C 5.402716 5.879935 5.165731 4.380317 2.811425 19 C 5.211847 5.698519 4.491366 3.881970 2.442047 20 C 4.641310 4.757413 3.209681 2.602607 1.396865 21 C 5.725538 4.684516 2.497693 1.485999 2.449685 22 C 6.870865 5.544035 3.561186 2.578351 3.637707 23 C 8.851723 7.188858 5.624873 4.749451 5.871201 24 C 9.057988 7.620112 5.669219 4.810017 5.792791 25 C 10.423791 9.043472 6.990428 6.184753 7.076658 26 C 11.507874 9.984476 8.089143 7.311680 8.286559 27 C 12.779203 11.309846 9.330022 8.577116 9.489860 28 C 13.070997 11.775515 9.611948 8.873201 9.650342 29 C 12.133729 10.996087 8.713278 7.976210 8.639133 30 C 10.790857 9.630270 7.373555 6.601081 7.302883 31 C 14.445417 13.181935 10.985036 10.269347 11.007551 32 H 1.079396 3.141667 4.475349 5.325073 5.027051 33 H 3.157186 1.078039 2.864666 3.442262 4.278120 34 H 4.628418 3.910441 3.880972 2.811393 2.185077 35 H 6.188009 6.834736 6.236376 5.463681 3.895125 36 H 6.010807 5.293014 2.900347 2.197723 2.691229 37 H 9.674158 7.903642 6.537551 5.695899 6.832465 38 H 11.459983 9.799408 8.115690 7.349601 8.420401 39 H 13.627596 12.074191 10.195030 9.456287 10.417566 40 H 12.540702 11.551203 9.179313 8.474868 9.012261 41 H 10.118107 9.121551 6.769719 6.006499 6.574945 42 H 3.763589 3.336944 1.085783 2.190863 2.867015 43 H 4.116775 2.758084 1.090529 2.159345 3.513921 16 17 18 19 20 16 C 0.000000 17 C 1.385343 0.000000 18 C 2.437630 1.392507 0.000000 19 C 2.809304 2.392911 1.389133 0.000000 20 C 2.388278 2.705630 2.365320 1.365899 0.000000 21 C 3.563360 4.690822 5.008531 4.305109 3.030369 22 C 4.509323 5.672512 6.109380 5.517299 4.320406 23 C 6.456303 7.639825 8.253944 7.825517 6.693433 24 C 6.571854 7.647503 8.031299 7.431511 6.340726 25 C 7.885816 8.872927 9.138985 8.477364 7.464520 26 C 9.012703 10.041018 10.400484 9.804159 8.776497 27 C 10.244825 11.211023 11.482021 10.841516 9.870267 28 C 10.486158 11.347943 11.450839 10.720042 9.835257 29 C 9.541126 10.334242 10.322884 9.525251 8.688745 30 C 8.209243 9.057722 9.112192 8.333797 7.430586 31 C 11.849333 12.664291 12.707597 11.956614 11.123463 32 H 5.135158 5.419798 5.664911 5.540779 5.200055 33 H 4.457490 5.614007 6.499380 6.368747 5.343874 34 H 1.081323 2.124188 3.396758 3.888865 3.393759 35 H 3.400687 2.138110 1.087166 2.177253 3.370481 36 H 3.962942 4.871392 4.881419 3.940228 2.730865 37 H 7.312965 8.501839 9.193437 8.836375 7.719474 38 H 9.056486 10.156111 10.650896 10.139940 9.065368 39 H 11.124906 12.118338 12.449676 11.849232 10.863080 40 H 9.955415 10.648762 10.498819 9.639701 8.898143 41 H 7.546583 8.321567 8.261634 7.413913 6.557590 42 H 4.108740 5.066860 5.160163 4.238706 2.987219 43 H 4.490528 5.727512 6.198907 5.533977 4.217044 21 22 23 24 25 21 C 0.000000 22 C 1.378101 0.000000 23 C 3.795413 2.432366 0.000000 24 C 3.532099 2.233062 1.411394 0.000000 25 C 4.817648 3.620823 2.561306 1.474650 0.000000 26 C 6.028858 4.739737 3.021727 2.510030 1.403095 27 C 7.234037 6.002504 4.407283 3.781854 2.424880 28 C 7.441239 6.357049 5.225263 4.274274 2.799753 29 C 6.503937 5.578545 4.979861 3.765601 2.424354 30 C 5.135606 4.193924 3.806981 2.487228 1.403866 31 C 8.823190 7.772036 6.628934 5.704107 4.229599 32 H 6.655323 7.852971 9.891329 10.054327 11.402077 33 H 4.699784 5.312770 6.643092 7.246347 8.687071 34 H 3.893204 4.615564 6.265791 6.611416 7.987534 35 H 6.045176 7.106500 9.199611 8.946536 9.995147 36 H 1.083341 2.081226 4.457328 3.863843 4.930255 37 H 4.840854 3.493712 1.079378 2.241292 2.941817 38 H 6.203145 4.847716 2.714193 2.746821 2.167510 39 H 8.161616 6.884618 5.055601 4.654111 3.405665 40 H 6.990158 6.222189 5.923900 4.631739 3.405761 41 H 4.523176 3.819301 4.089248 2.683250 2.152004 42 H 2.706510 3.889242 6.098030 5.899481 7.095313 43 H 2.754371 3.457198 5.189478 5.353759 6.667261 26 27 28 29 30 26 C 0.000000 27 C 1.387152 0.000000 28 C 2.412900 1.402193 0.000000 29 C 2.792677 2.429675 1.403402 0.000000 30 C 2.419207 2.793173 2.413202 1.385964 0.000000 31 C 3.719668 2.452179 1.429847 2.454222 3.720297 32 H 12.518010 13.774038 14.018553 13.037813 11.707710 33 H 9.512704 10.864315 11.445138 10.776340 9.413629 34 H 8.999398 10.284917 10.664901 9.833001 8.483178 35 H 11.256220 12.293750 12.208034 11.060028 9.901774 36 H 6.251785 7.332137 7.335393 6.251072 4.947360 37 H 2.882846 4.214009 5.264131 5.303548 4.318109 38 H 1.082286 2.127279 3.384888 3.874797 3.408683 39 H 2.146082 1.082305 2.157920 3.410513 3.875470 40 H 3.875173 3.410126 2.158568 1.082504 2.145538 41 H 3.398244 3.874791 3.394882 2.141646 1.081635 42 H 8.278074 9.433666 9.567215 8.569026 7.282918 43 H 7.651028 8.905195 9.288534 8.502566 7.181397 31 32 33 34 35 31 C 0.000000 32 H 15.380014 0.000000 33 H 12.860772 4.169725 0.000000 34 H 12.053701 5.350259 4.031176 0.000000 35 H 13.423110 6.306764 7.478980 4.257992 0.000000 36 H 8.656037 6.849059 5.473774 4.527486 5.866478 37 H 6.594508 10.728640 7.252557 7.014091 10.123293 38 H 4.577554 12.499157 9.224461 8.915866 11.536230 39 H 2.675041 14.641454 11.562017 11.096901 13.264942 40 H 2.676958 13.395909 11.417075 10.346406 11.176683 41 H 4.593140 10.989018 9.016682 7.934970 9.033755 42 H 10.891393 4.608102 3.834070 4.583334 6.193655 43 H 10.662570 5.144595 2.749999 4.557459 7.277993 36 37 38 39 40 36 H 0.000000 37 H 5.534064 0.000000 38 H 6.597493 2.215719 0.000000 39 H 8.325993 4.651963 2.446892 0.000000 40 H 6.582291 6.326265 4.957259 4.304561 0.000000 41 H 4.157557 4.808815 4.304361 4.957092 2.470567 42 H 2.685003 7.072750 8.433141 10.350980 8.922073 43 H 3.298890 6.022595 7.593649 9.709332 9.049505 41 42 43 41 H 0.000000 42 H 6.576094 0.000000 43 H 6.704290 1.776214 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): 0.3067674 0.0580178 0.0547991 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 2788.3036893962 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.57D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.000995 -0.001240 0.000847 Rot= 1.000000 0.000024 -0.000022 -0.000064 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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2324 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 4.25D-15 for 3348 1785. Error on total polarization charges = 0.02197 SCF Done: E(RB3LYP) = -1755.12775102 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.000010842 0.000035510 0.000031111 2 9 0.000009812 -0.000001129 -0.000014348 3 9 -0.000067592 -0.000060576 -0.000052093 4 8 -0.000015322 0.000041576 0.000036817 5 1 0.000013165 0.000001442 -0.000045576 6 7 -0.000001480 0.000029648 -0.000029417 7 7 -0.000004093 -0.000047497 -0.000026805 8 7 0.000012603 -0.000019135 -0.000023335 9 7 0.000012521 0.000036732 -0.000044573 10 7 -0.000047238 -0.000000776 -0.000007415 11 6 0.000008911 0.000053376 -0.000057583 12 6 -0.000014896 0.000014055 0.000099043 13 6 -0.000029216 -0.000010739 0.000032665 14 6 0.000000449 -0.000038126 0.000060127 15 6 -0.000028020 0.000002972 -0.000007201 16 6 0.000026449 0.000019022 0.000024379 17 6 -0.000030549 0.000001057 -0.000005255 18 6 0.000019934 -0.000025922 0.000012010 19 6 -0.000044550 0.000057742 -0.000026980 20 6 0.000131654 0.000023809 0.000093137 21 6 0.000016487 -0.000016717 -0.000103001 22 6 -0.000042571 -0.000051788 0.000054942 23 6 0.000014556 0.000018167 -0.000036311 24 6 -0.000027633 -0.000039411 0.000055830 25 6 0.000007666 0.000032901 -0.000011155 26 6 0.000005109 -0.000008307 -0.000019514 27 6 -0.000010194 0.000013501 0.000013335 28 6 -0.000033533 -0.000014403 -0.000028941 29 6 -0.000011407 0.000005935 0.000019493 30 6 0.000024998 -0.000033382 -0.000018483 31 6 0.000094010 0.000002158 0.000033260 32 1 0.000003307 0.000001539 -0.000012695 33 1 -0.000000999 -0.000000932 0.000005296 34 1 -0.000022238 -0.000010516 -0.000005522 35 1 -0.000016830 0.000000820 -0.000001516 36 1 0.000020321 0.000015771 0.000013404 37 1 0.000001179 -0.000013964 -0.000006339 38 1 -0.000002879 -0.000004625 -0.000003352 39 1 0.000000256 -0.000001410 0.000001006 40 1 0.000001794 -0.000003201 0.000003192 41 1 0.000001060 0.000003697 -0.000000528 42 1 0.000004533 -0.000002003 0.000003782 43 1 0.000009625 -0.000006872 -0.000004889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131654 RMS 0.000032594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104455 RMS 0.000018815 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= -1.22D-06 DEPred=-1.01D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 3.5676D-01 3.8151D-02 Trust test= 1.21D+00 RLast= 1.27D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00258 0.00327 0.00798 0.01033 0.01080 Eigenvalues --- 0.01160 0.01441 0.01511 0.01606 0.01730 Eigenvalues --- 0.01755 0.01776 0.01901 0.01972 0.02047 Eigenvalues --- 0.02053 0.02110 0.02115 0.02121 0.02134 Eigenvalues --- 0.02154 0.02156 0.02167 0.02187 0.02190 Eigenvalues --- 0.02192 0.02259 0.02283 0.02306 0.02336 Eigenvalues --- 0.02439 0.02460 0.02487 0.02503 0.03352 Eigenvalues --- 0.03769 0.04768 0.05451 0.06895 0.07271 Eigenvalues --- 0.07847 0.08616 0.09431 0.12423 0.12949 Eigenvalues --- 0.15684 0.15829 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16022 0.16076 Eigenvalues --- 0.16177 0.17246 0.20405 0.21133 0.22042 Eigenvalues --- 0.22139 0.22989 0.23157 0.23483 0.23663 Eigenvalues --- 0.23834 0.24029 0.24473 0.24867 0.24942 Eigenvalues --- 0.25018 0.25106 0.25225 0.25398 0.25783 Eigenvalues --- 0.26078 0.26518 0.27007 0.30635 0.31899 Eigenvalues --- 0.33492 0.34599 0.35019 0.35159 0.35251 Eigenvalues --- 0.35415 0.35527 0.35544 0.35585 0.35699 Eigenvalues --- 0.35823 0.36033 0.36067 0.36253 0.37483 Eigenvalues --- 0.38986 0.41000 0.41280 0.41497 0.42157 Eigenvalues --- 0.42725 0.43505 0.43627 0.44710 0.45279 Eigenvalues --- 0.45365 0.46029 0.46430 0.46799 0.47774 Eigenvalues --- 0.48385 0.48670 0.50024 0.51065 0.52641 Eigenvalues --- 0.53024 0.53448 0.54194 0.54237 0.55081 Eigenvalues --- 0.59941 0.65192 1.30803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.16292282D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70049 -0.06903 -0.26146 -0.16680 -0.14638 RFO-DIIS coefs: -0.04371 -0.01312 Iteration 1 RMS(Cart)= 0.00415262 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37633 -0.00004 0.00011 -0.00021 -0.00010 3.37623 R2 3.18616 -0.00003 0.00002 -0.00021 -0.00020 3.18596 R3 2.58325 0.00000 -0.00024 0.00017 -0.00007 2.58318 R4 2.63337 -0.00010 -0.00051 0.00034 -0.00018 2.63319 R5 1.82439 -0.00001 -0.00012 0.00004 -0.00008 1.82431 R6 2.68267 -0.00004 0.00068 -0.00045 0.00023 2.68291 R7 2.57705 0.00001 0.00015 -0.00006 0.00009 2.57714 R8 2.49817 0.00007 -0.00015 0.00020 0.00005 2.49822 R9 2.57442 0.00004 -0.00013 0.00014 0.00001 2.57442 R10 2.49523 -0.00001 -0.00005 0.00002 -0.00003 2.49520 R11 2.55226 -0.00005 0.00005 -0.00013 -0.00008 2.55218 R12 2.74010 0.00003 -0.00002 0.00008 0.00006 2.74017 R13 2.54443 -0.00002 -0.00028 0.00017 -0.00011 2.54432 R14 2.52385 0.00003 0.00044 -0.00029 0.00016 2.52401 R15 2.18454 0.00000 0.00008 -0.00004 0.00004 2.18458 R16 2.03976 0.00001 -0.00015 0.00012 -0.00003 2.03973 R17 2.03720 0.00000 -0.00013 0.00009 -0.00003 2.03716 R18 2.95045 0.00000 -0.00003 0.00002 -0.00001 2.95044 R19 2.05183 -0.00000 -0.00000 0.00000 -0.00000 2.05183 R20 2.06080 0.00001 -0.00007 0.00005 -0.00002 2.06078 R21 2.96480 -0.00000 0.00059 -0.00060 -0.00001 2.96479 R22 2.80813 -0.00006 -0.00009 -0.00006 -0.00016 2.80797 R23 2.64701 -0.00001 -0.00018 0.00008 -0.00010 2.64691 R24 2.63969 -0.00001 0.00056 -0.00034 0.00023 2.63992 R25 2.61792 0.00000 -0.00000 0.00001 0.00001 2.61793 R26 2.04340 0.00001 -0.00005 0.00008 0.00003 2.04343 R27 2.63146 -0.00001 0.00040 -0.00029 0.00012 2.63157 R28 2.62508 0.00002 -0.00021 0.00026 0.00006 2.62514 R29 2.05445 0.00001 -0.00012 0.00010 -0.00002 2.05443 R30 2.58118 0.00007 -0.00027 0.00026 -0.00002 2.58116 R31 2.60423 0.00003 0.00013 -0.00013 0.00000 2.60424 R32 2.04722 0.00002 -0.00004 0.00007 0.00003 2.04725 R33 2.66715 0.00000 -0.00035 0.00030 -0.00005 2.66710 R34 2.03973 0.00001 -0.00009 0.00007 -0.00002 2.03971 R35 2.78669 -0.00002 0.00017 -0.00015 0.00002 2.78670 R36 2.65147 -0.00000 0.00011 -0.00008 0.00003 2.65150 R37 2.65292 -0.00002 0.00006 -0.00008 -0.00002 2.65290 R38 2.62134 0.00002 0.00001 0.00004 0.00005 2.62139 R39 2.04522 0.00000 -0.00020 0.00012 -0.00008 2.04514 R40 2.64976 -0.00001 0.00004 -0.00005 -0.00002 2.64975 R41 2.04526 0.00000 -0.00013 0.00007 -0.00006 2.04520 R42 2.65205 -0.00001 0.00008 -0.00005 0.00003 2.65208 R43 2.70202 0.00001 -0.00018 0.00013 -0.00005 2.70197 R44 2.61909 0.00002 -0.00007 0.00008 0.00001 2.61910 R45 2.04564 -0.00000 -0.00012 0.00006 -0.00006 2.04557 R46 2.04399 0.00000 -0.00009 0.00006 -0.00003 2.04397 A1 1.55112 0.00000 0.00003 -0.00003 0.00001 1.55112 A2 1.92296 0.00001 0.00008 -0.00001 0.00008 1.92304 A3 1.79552 0.00003 -0.00061 0.00051 -0.00010 1.79542 A4 1.79246 0.00005 -0.00055 0.00051 -0.00004 1.79242 A5 1.90853 -0.00001 0.00021 -0.00018 0.00003 1.90856 A6 2.11630 0.00003 -0.00008 0.00021 0.00012 2.11643 A7 2.25830 -0.00002 -0.00013 -0.00003 -0.00016 2.25815 A8 1.96758 -0.00001 0.00017 -0.00013 0.00004 1.96761 A9 2.00320 -0.00006 0.00071 -0.00065 0.00006 2.00326 A10 2.15435 0.00002 -0.00038 0.00031 -0.00007 2.15427 A11 2.12562 0.00003 -0.00033 0.00034 0.00001 2.12563 A12 1.92506 -0.00002 0.00025 -0.00020 0.00005 1.92511 A13 2.21292 0.00001 0.00005 0.00004 0.00009 2.21301 A14 2.14521 0.00000 -0.00030 0.00016 -0.00014 2.14506 A15 1.96800 0.00000 -0.00013 0.00006 -0.00007 1.96793 A16 1.87871 -0.00000 0.00017 -0.00013 0.00004 1.87875 A17 1.89999 -0.00000 -0.00008 0.00002 -0.00006 1.89993 A18 1.92729 -0.00001 0.00050 -0.00026 0.00024 1.92753 A19 1.87987 0.00002 -0.00013 0.00012 -0.00001 1.87986 A20 1.90946 -0.00000 -0.00035 0.00020 -0.00015 1.90931 A21 1.82823 0.00000 -0.00011 0.00020 0.00009 1.82832 A22 1.95783 -0.00001 0.00058 -0.00031 0.00027 1.95810 A23 1.94749 0.00003 -0.00050 0.00022 -0.00027 1.94722 A24 1.95044 0.00001 0.00027 -0.00000 0.00027 1.95071 A25 1.92113 -0.00000 -0.00018 0.00016 -0.00003 1.92111 A26 1.86034 -0.00002 -0.00007 -0.00025 -0.00033 1.86002 A27 2.09693 0.00000 -0.00002 0.00014 0.00013 2.09706 A28 2.13961 -0.00002 0.00031 -0.00024 0.00007 2.13968 A29 2.04605 0.00002 -0.00028 0.00010 -0.00018 2.04586 A30 2.07192 0.00001 0.00062 -0.00036 0.00026 2.07217 A31 2.14414 0.00001 0.00004 0.00018 0.00022 2.14436 A32 2.06600 -0.00002 -0.00062 0.00016 -0.00046 2.06555 A33 2.05617 0.00000 -0.00008 0.00003 -0.00005 2.05612 A34 2.08492 0.00000 0.00052 -0.00027 0.00026 2.08517 A35 2.14134 -0.00001 -0.00047 0.00025 -0.00022 2.14113 A36 2.07153 0.00002 -0.00017 0.00028 0.00011 2.07163 A37 2.07039 -0.00002 -0.00017 -0.00006 -0.00023 2.07015 A38 2.14036 -0.00000 0.00034 -0.00022 0.00012 2.14048 A39 2.06481 -0.00002 0.00059 -0.00067 -0.00008 2.06473 A40 2.03985 -0.00001 0.00050 -0.00050 -0.00000 2.03984 A41 2.07432 0.00002 -0.00020 0.00013 -0.00007 2.07425 A42 2.16827 -0.00001 -0.00035 0.00043 0.00008 2.16835 A43 2.23991 0.00006 0.00043 -0.00026 0.00016 2.24008 A44 2.03732 -0.00002 -0.00012 0.00005 -0.00007 2.03725 A45 2.00595 -0.00003 -0.00031 0.00021 -0.00009 2.00586 A46 1.95885 0.00002 -0.00013 0.00014 0.00000 1.95885 A47 2.19579 0.00002 0.00025 -0.00022 0.00003 2.19582 A48 2.12749 -0.00003 -0.00010 0.00009 -0.00001 2.12748 A49 1.95600 0.00001 0.00011 0.00000 0.00011 1.95611 A50 2.09709 -0.00002 -0.00019 0.00004 -0.00015 2.09693 A51 2.23006 0.00001 0.00009 -0.00004 0.00004 2.23010 A52 1.99115 -0.00001 -0.00018 0.00003 -0.00015 1.99100 A53 2.10852 -0.00002 0.00005 -0.00004 0.00001 2.10854 A54 2.18345 0.00003 0.00013 0.00002 0.00014 2.18359 A55 2.11910 -0.00001 -0.00009 0.00006 -0.00003 2.11907 A56 2.08623 0.00000 0.00006 -0.00005 0.00000 2.08623 A57 2.07785 0.00001 0.00003 -0.00000 0.00003 2.07788 A58 2.10656 -0.00000 0.00000 -0.00002 -0.00001 2.10655 A59 2.10949 0.00000 0.00009 -0.00004 0.00005 2.10954 A60 2.06710 0.00000 -0.00009 0.00005 -0.00004 2.06707 A61 2.09045 -0.00000 -0.00014 0.00008 -0.00006 2.09039 A62 2.09777 0.00000 -0.00002 0.00002 0.00001 2.09778 A63 2.09496 -0.00000 0.00015 -0.00010 0.00005 2.09501 A64 2.09433 0.00000 0.00020 -0.00011 0.00009 2.09442 A65 2.09372 0.00000 -0.00010 0.00007 -0.00003 2.09369 A66 2.09513 -0.00000 -0.00010 0.00005 -0.00005 2.09508 A67 2.09085 -0.00000 -0.00013 0.00007 -0.00006 2.09079 A68 2.09397 -0.00000 0.00017 -0.00011 0.00005 2.09402 A69 2.09837 0.00000 -0.00004 0.00004 0.00000 2.09837 A70 2.10632 -0.00000 0.00003 -0.00002 0.00001 2.10633 A71 2.08373 0.00000 0.00011 -0.00006 0.00006 2.08379 A72 2.09313 -0.00000 -0.00014 0.00008 -0.00007 2.09306 A73 3.14141 0.00001 -0.00031 0.00041 0.00010 3.14150 A74 3.14290 -0.00009 0.00080 -0.00295 -0.00215 3.14075 D1 -0.00777 0.00001 -0.00018 0.00016 -0.00002 -0.00779 D2 3.08492 0.00001 0.00028 0.00024 0.00053 3.08544 D3 0.00155 -0.00001 -0.00001 0.00006 0.00005 0.00159 D4 3.13487 -0.00000 0.00012 -0.00003 0.00009 3.13496 D5 -2.81458 0.00003 0.00513 0.00000 0.00513 -2.80945 D6 -0.69560 0.00003 0.00571 -0.00005 0.00567 -0.68993 D7 1.39051 0.00002 0.00567 -0.00042 0.00525 1.39576 D8 0.00248 -0.00000 -0.00001 -0.00005 -0.00006 0.00242 D9 3.13683 -0.00000 0.00018 -0.00013 0.00005 3.13688 D10 -0.00264 0.00000 -0.00002 0.00001 -0.00001 -0.00265 D11 3.14119 0.00000 0.00052 -0.00027 0.00026 3.14145 D12 -0.00047 0.00000 -0.00005 -0.00006 -0.00010 -0.00058 D13 -3.13293 0.00000 0.00024 -0.00001 0.00022 -3.13271 D14 -0.00127 0.00000 0.00004 0.00007 0.00010 -0.00116 D15 -3.13575 0.00000 -0.00015 0.00015 -0.00001 -3.13576 D16 0.00207 -0.00000 0.00005 0.00003 0.00007 0.00215 D17 3.14153 -0.00000 -0.00047 0.00029 -0.00018 3.14135 D18 3.13356 -0.00000 -0.00027 -0.00002 -0.00029 3.13328 D19 -0.01017 -0.00000 -0.00079 0.00025 -0.00054 -0.01071 D20 1.76431 -0.00002 -0.00131 -0.00050 -0.00181 1.76250 D21 -0.36574 -0.00001 -0.00198 -0.00012 -0.00210 -0.36784 D22 -2.43383 -0.00000 -0.00161 -0.00030 -0.00191 -2.43573 D23 -1.36614 -0.00002 -0.00097 -0.00045 -0.00142 -1.36755 D24 2.78700 -0.00001 -0.00163 -0.00007 -0.00170 2.78530 D25 0.71892 0.00000 -0.00127 -0.00025 -0.00151 0.71740 D26 0.01217 -0.00001 0.00034 -0.00035 -0.00001 0.01215 D27 -3.08271 -0.00001 -0.00012 -0.00042 -0.00054 -3.08325 D28 -0.01119 0.00000 -0.00035 0.00040 0.00005 -0.01114 D29 -3.14143 0.00000 -0.00029 0.00015 -0.00014 -3.14157 D30 1.13925 -0.00000 0.00104 -0.00020 0.00083 1.14008 D31 -0.98459 0.00000 0.00025 0.00005 0.00030 -0.98429 D32 -3.04818 0.00003 0.00030 0.00026 0.00055 -3.04762 D33 -3.04152 -0.00001 0.00152 -0.00051 0.00101 -3.04051 D34 1.11783 -0.00001 0.00073 -0.00026 0.00047 1.11831 D35 -0.94576 0.00002 0.00078 -0.00005 0.00073 -0.94503 D36 -0.95741 -0.00001 0.00130 -0.00034 0.00096 -0.95646 D37 -3.08125 -0.00000 0.00051 -0.00009 0.00042 -3.08082 D38 1.13835 0.00002 0.00056 0.00012 0.00068 1.13903 D39 -0.02818 0.00001 -0.00050 0.00081 0.00030 -0.02788 D40 -3.13170 0.00000 -0.00073 0.00057 -0.00016 -3.13186 D41 2.01908 0.00001 -0.00008 0.00086 0.00078 2.01986 D42 -1.08443 0.00000 -0.00031 0.00062 0.00031 -1.08412 D43 -2.16457 -0.00001 -0.00019 0.00089 0.00069 -2.16388 D44 1.01510 -0.00001 -0.00042 0.00065 0.00023 1.01533 D45 0.10099 0.00000 -0.00258 -0.00030 -0.00288 0.09811 D46 -3.03941 0.00000 -0.00239 -0.00012 -0.00251 -3.04192 D47 -1.92101 -0.00002 -0.00204 -0.00078 -0.00282 -1.92383 D48 1.22178 -0.00002 -0.00185 -0.00060 -0.00245 1.21933 D49 2.24388 -0.00001 -0.00222 -0.00071 -0.00293 2.24095 D50 -0.89653 -0.00001 -0.00202 -0.00053 -0.00256 -0.89908 D51 -3.12146 -0.00000 -0.00049 0.00001 -0.00048 -3.12193 D52 -0.03158 -0.00000 0.00028 -0.00032 -0.00004 -0.03163 D53 -0.01595 -0.00000 -0.00026 0.00023 -0.00003 -0.01598 D54 3.07393 0.00000 0.00051 -0.00010 0.00040 3.07433 D55 0.05859 -0.00000 0.00226 -0.00136 0.00090 0.05949 D56 -3.12519 0.00001 0.00076 0.00021 0.00097 -3.12421 D57 -3.04597 -0.00000 0.00203 -0.00159 0.00044 -3.04553 D58 0.05344 0.00001 0.00053 -0.00002 0.00051 0.05396 D59 3.13925 -0.00001 0.00033 -0.00051 -0.00018 3.13906 D60 -0.04421 -0.00000 -0.00050 0.00001 -0.00048 -0.04469 D61 0.04703 -0.00001 -0.00042 -0.00019 -0.00061 0.04642 D62 -3.13642 -0.00001 -0.00125 0.00033 -0.00091 -3.13734 D63 -3.11487 0.00001 0.00014 0.00009 0.00023 -3.11464 D64 0.07138 0.00001 0.00009 0.00030 0.00039 0.07177 D65 0.06925 0.00000 0.00099 -0.00045 0.00054 0.06979 D66 -3.02769 0.00001 0.00094 -0.00023 0.00070 -3.02699 D67 -0.03196 0.00000 -0.00072 0.00064 -0.00008 -0.03203 D68 3.06309 0.00000 -0.00067 0.00042 -0.00025 3.06284 D69 3.06957 0.00000 -0.00155 0.00117 -0.00038 3.06919 D70 -0.02906 -0.00001 -0.00004 -0.00042 -0.00046 -0.02953 D71 0.06053 0.00001 -0.00064 0.00032 -0.00032 0.06021 D72 -3.13439 0.00000 -0.00013 0.00041 0.00027 -3.13412 D73 -3.08224 0.00001 -0.00083 0.00014 -0.00069 -3.08293 D74 0.00603 0.00000 -0.00032 0.00023 -0.00009 0.00594 D75 0.00506 0.00000 0.00021 -0.00027 -0.00007 0.00499 D76 3.13473 0.00001 0.00014 -0.00001 0.00013 3.13486 D77 -3.12749 -0.00000 0.00006 -0.00018 -0.00012 -3.12761 D78 0.00218 0.00000 -0.00001 0.00009 0.00008 0.00227 D79 -3.02503 -0.00001 -0.00246 -0.00026 -0.00272 -3.02775 D80 0.11513 -0.00001 -0.00258 -0.00017 -0.00275 0.11238 D81 0.12923 -0.00002 -0.00239 -0.00054 -0.00293 0.12630 D82 -3.01379 -0.00002 -0.00250 -0.00045 -0.00296 -3.01675 D83 -3.14114 0.00000 -0.00012 0.00011 -0.00002 -3.14116 D84 0.00878 -0.00000 -0.00031 0.00007 -0.00024 0.00854 D85 0.00187 0.00000 -0.00001 0.00002 0.00002 0.00189 D86 -3.13139 -0.00000 -0.00019 -0.00002 -0.00021 -3.13160 D87 3.14002 -0.00000 0.00013 -0.00010 0.00003 3.14005 D88 0.00104 -0.00000 0.00015 -0.00011 0.00005 0.00108 D89 -0.00297 0.00000 0.00001 -0.00002 -0.00000 -0.00298 D90 3.14123 0.00000 0.00003 -0.00002 0.00001 3.14125 D91 0.00020 -0.00000 0.00003 -0.00007 -0.00004 0.00016 D92 -3.13917 0.00000 -0.00007 0.00002 -0.00006 -3.13922 D93 3.13366 0.00000 0.00022 -0.00003 0.00019 3.13384 D94 -0.00571 0.00000 0.00011 0.00005 0.00017 -0.00554 D95 -0.00121 0.00000 -0.00007 0.00011 0.00004 -0.00117 D96 3.14085 0.00000 -0.00010 0.00015 0.00005 3.14090 D97 3.13816 0.00000 0.00004 0.00002 0.00006 3.13822 D98 -0.00297 0.00000 0.00001 0.00007 0.00007 -0.00290 D99 0.00012 -0.00000 0.00008 -0.00010 -0.00002 0.00010 D100 3.14131 -0.00000 0.00011 -0.00004 0.00007 3.14138 D101 3.14125 -0.00000 0.00011 -0.00014 -0.00004 3.14122 D102 -0.00075 -0.00000 0.00014 -0.00008 0.00006 -0.00069 D103 0.00199 0.00000 -0.00005 0.00006 0.00001 0.00199 D104 3.14095 0.00000 -0.00007 0.00006 -0.00001 3.14094 D105 -3.13920 -0.00000 -0.00008 -0.00001 -0.00008 -3.13929 D106 -0.00024 -0.00000 -0.00010 -0.00000 -0.00010 -0.00034 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.021305 0.001800 NO RMS Displacement 0.004153 0.001200 NO Predicted change in Energy=-8.214186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104796 5.342365 7.710355 2 9 0 -0.411135 7.457673 1.433222 3 9 0 2.932695 10.180043 4.786694 4 8 0 2.675018 5.921801 5.019837 5 1 0 1.740277 5.725052 4.880133 6 7 0 5.311347 6.037383 1.681028 7 7 0 4.963982 8.107459 2.521763 8 7 0 4.775937 7.163209 3.485590 9 7 0 1.862523 7.728647 8.745826 10 7 0 -0.021030 9.133719 15.992340 11 6 0 5.280963 7.383430 1.464041 12 6 0 4.987389 5.937719 2.958839 13 6 0 4.394967 7.531208 4.835418 14 6 0 2.872006 7.324875 5.110536 15 6 0 1.983581 8.115362 4.087169 16 6 0 1.148776 7.424505 3.199624 17 6 0 0.394730 8.151014 2.292549 18 6 0 0.392881 9.543221 2.260860 19 6 0 1.241897 10.231068 3.118655 20 6 0 2.014014 9.508113 3.982848 21 6 0 2.523350 7.839275 6.460267 22 6 0 2.162175 7.123380 7.581078 23 6 0 1.691152 5.506992 9.336450 24 6 0 1.607308 6.860338 9.728100 25 6 0 1.258735 7.331676 11.081230 26 6 0 1.120601 6.437895 12.153983 27 6 0 0.791726 6.897536 13.420807 28 6 0 0.594515 8.269272 13.634279 29 6 0 0.731375 9.172113 12.568572 30 6 0 1.061475 8.703176 11.306811 31 6 0 0.254574 8.747359 14.938219 32 1 0 5.502829 7.837150 0.510116 33 1 0 4.897103 5.029911 3.533174 34 1 0 1.100573 6.344997 3.159228 35 1 0 -0.303452 10.047891 1.595774 36 1 0 2.551321 8.913947 6.594288 37 1 0 1.517677 4.631181 9.942994 38 1 0 1.275068 5.375763 12.015191 39 1 0 0.689396 6.201144 14.242929 40 1 0 0.578852 10.230980 12.733743 41 1 0 1.166898 9.397071 10.483829 42 1 0 4.669406 8.571337 4.982852 43 1 0 4.946725 6.907754 5.539761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085678 0.000000 3 F 5.712822 5.462442 0.000000 4 O 2.810656 4.974641 4.272396 0.000000 5 H 2.879146 4.417210 4.612758 0.965385 0.000000 6 N 6.864241 5.901308 5.697787 4.255730 4.804619 7 N 6.537750 5.522592 3.681255 4.031975 4.650811 8 N 5.319691 5.586111 3.767187 2.882510 3.637070 9 N 2.612516 7.662711 4.778006 4.219933 4.355792 10 N 9.353330 14.660464 11.635540 11.746527 11.755950 11 C 7.298658 5.692665 4.937147 4.644458 5.191951 12 C 5.589338 5.812213 5.055702 3.097584 3.778933 13 C 4.277988 5.888885 3.026044 2.362715 3.211165 14 C 3.358276 4.931459 2.874115 1.419734 1.973152 15 C 4.564173 3.634647 2.377616 2.481866 2.530132 16 C 5.059246 2.356820 3.646113 2.810820 2.462138 17 C 6.337623 1.366962 4.096215 4.196094 3.793597 18 C 7.090475 2.383472 3.638136 5.092620 4.822290 19 C 6.762228 3.642104 2.375659 4.923221 4.863678 20 C 5.590707 4.072621 1.393425 3.791293 3.897641 21 C 2.823555 5.833352 2.906476 2.403028 2.753174 22 C 1.786623 6.673065 4.212537 2.875196 3.070574 23 C 1.685939 8.407484 6.639210 4.446708 4.461920 24 C 2.573525 8.557798 6.098736 4.918190 4.980897 25 C 4.004494 9.792262 7.108904 6.382326 6.423918 26 C 4.681309 10.877540 8.459569 7.319741 7.334919 27 C 6.062340 12.060797 9.481905 8.664591 8.672807 28 C 6.777950 12.269304 9.348684 9.167754 9.188085 29 C 6.336839 11.324339 8.149808 8.445453 8.486001 30 C 5.031706 10.060200 6.942228 7.061558 7.115630 31 C 8.201178 13.582761 10.596149 10.593235 10.606920 32 H 8.343502 5.997591 5.512155 5.657089 6.141238 33 H 5.034228 6.203323 5.652792 2.818385 3.501867 34 H 4.767231 2.549981 4.551142 2.473831 1.937800 35 H 8.082681 2.597547 4.546655 6.133523 5.800929 36 H 3.768446 6.126458 2.239608 3.383361 3.710144 37 H 2.415609 9.172000 7.705814 5.219445 5.184464 38 H 4.384196 10.915846 8.836289 7.154928 7.158734 39 H 6.739093 12.918151 10.501638 9.438546 9.433608 40 H 7.173666 11.677889 8.288472 9.081150 9.128608 41 H 5.001245 9.389619 6.015683 6.648845 6.724128 42 H 4.943962 6.296984 2.375410 3.316472 4.085546 43 H 3.903650 6.772941 3.915521 2.530429 3.480690 6 7 8 9 10 6 N 0.000000 7 N 2.261131 0.000000 8 N 2.193306 1.362326 0.000000 9 N 8.041526 6.964303 6.039685 0.000000 10 N 15.583170 14.400000 13.539298 7.618002 0.000000 11 C 1.363763 1.320405 2.095282 8.051664 15.564257 12 C 1.322000 2.213448 1.350557 6.816263 14.323785 13 C 3.608524 2.451294 1.450034 4.662998 12.105618 14 C 4.401085 3.419144 2.508294 3.794394 11.404176 15 C 4.602341 3.366504 3.010937 4.676247 12.115634 16 C 4.642978 3.934681 3.647787 5.600205 12.959299 17 C 5.386513 4.575205 4.646943 6.631561 13.741282 18 C 6.067818 4.798379 5.135718 6.892555 13.743818 19 C 6.017822 4.326651 4.694234 6.189697 12.981946 20 C 5.311944 3.577556 3.657056 5.086788 12.186446 21 C 5.819009 4.641166 3.792086 2.381746 9.950370 22 C 6.775490 5.866447 4.858638 1.346395 8.919483 23 C 8.484847 7.994611 6.818469 2.305202 7.770816 24 C 8.896771 8.046978 7.007201 1.335648 6.860062 25 C 10.318074 9.359229 8.372147 2.444638 5.385551 26 C 11.287407 10.504222 9.435497 3.719143 4.827398 27 C 12.609094 11.732894 10.707617 4.867525 3.503408 28 C 13.042624 11.941794 11.031933 5.079083 2.585849 29 C 12.220528 10.953850 10.143705 4.239868 3.505677 30 C 10.854656 9.631277 8.794329 2.854825 4.828184 31 C 14.445347 13.294976 12.414305 6.478349 1.156029 32 H 2.155658 2.100035 3.136242 9.005028 16.489189 33 H 2.148731 3.240173 2.137265 6.607844 14.009286 34 H 4.473290 4.294014 3.779456 5.805613 13.180429 35 H 6.900537 5.689340 6.139461 7.822633 14.428325 36 H 6.327124 4.801751 4.204522 2.551175 9.746213 37 H 9.199425 8.890230 7.663256 3.338626 7.696432 38 H 11.114145 10.544924 9.391759 4.070615 5.623150 39 H 13.386210 12.621087 11.547542 5.824743 3.487856 40 H 12.733628 11.314736 10.609198 4.879853 3.490314 41 H 10.293361 8.914900 8.184782 2.507626 5.641295 42 H 4.211301 2.521689 2.058147 4.769559 11.980204 43 H 3.972444 3.247753 2.077028 4.523828 11.785157 11 12 13 14 15 11 C 0.000000 12 C 2.100163 0.000000 13 C 3.488984 2.532137 0.000000 14 C 4.370746 3.320971 1.561305 0.000000 15 C 4.276593 3.877901 2.591504 1.568900 0.000000 16 C 4.482064 4.123525 3.636614 2.575078 1.400685 17 C 5.015065 5.141511 4.780402 3.841933 2.397161 18 C 5.403051 5.881863 5.166550 4.380385 2.811497 19 C 5.211606 5.699745 4.492034 3.882113 2.442197 20 C 4.640217 4.757863 3.209979 2.602759 1.396984 21 C 5.724901 4.684805 2.497597 1.485914 2.449319 22 C 6.871142 5.545513 3.562349 2.578379 3.636388 23 C 8.853394 7.191984 5.627376 4.749470 5.868906 24 C 9.058920 7.622275 5.670930 4.810109 5.791093 25 C 10.424553 9.045397 6.991847 6.184810 7.075058 26 C 11.509887 9.987638 8.091860 7.311929 8.284450 27 C 12.780985 11.312719 9.332405 8.577342 9.487909 28 C 13.071426 11.777033 9.612915 8.873164 9.648860 29 C 12.132961 10.996451 8.712988 7.976020 8.638226 30 C 10.790084 9.630638 7.373236 6.600876 7.301988 31 C 14.445703 13.183291 10.985830 10.269263 11.006097 32 H 1.079380 3.141617 4.475399 5.324239 5.025716 33 H 3.157167 1.078020 2.864343 3.443247 4.279664 34 H 4.629002 3.913230 3.881977 2.811715 2.185171 35 H 6.188893 6.836991 6.237317 5.463689 3.895156 36 H 6.009397 5.292339 2.899073 2.197614 2.691786 37 H 9.676250 7.907235 6.540358 5.695862 6.829880 38 H 11.463188 9.803807 8.119658 7.350069 8.417893 39 H 13.630123 12.077782 10.198117 9.456593 10.415306 40 H 12.538922 11.550586 9.177965 8.474508 9.011789 41 H 10.116168 9.120787 6.768045 6.006136 6.574725 42 H 3.763928 3.336718 1.085782 2.191031 2.867719 43 H 4.116973 2.757495 1.090518 2.159325 3.514052 16 17 18 19 20 16 C 0.000000 17 C 1.385347 0.000000 18 C 2.437542 1.392568 0.000000 19 C 2.809274 2.393066 1.389163 0.000000 20 C 2.388199 2.705717 2.365279 1.365891 0.000000 21 C 3.562762 4.690211 5.007729 4.304552 3.030189 22 C 4.507193 5.669958 6.106615 5.515238 4.319278 23 C 6.452260 7.634665 8.248674 7.821745 6.691357 24 C 6.568830 7.643533 8.026977 7.428331 6.339088 25 C 7.882919 8.868976 9.134526 8.474040 7.462865 26 C 9.008592 10.035415 10.394542 9.800002 8.774502 27 C 10.240984 11.205665 11.476199 10.837409 9.868342 28 C 10.483456 11.344105 11.446321 10.716627 9.833607 29 C 9.539682 10.332116 10.319943 9.522760 8.687504 30 C 8.207868 9.055736 9.109441 8.331441 7.429380 31 C 11.846693 12.660499 12.703069 11.953171 11.121804 32 H 5.134346 5.419249 5.664570 5.539933 5.198443 33 H 4.460414 5.617099 6.502058 6.370587 5.344969 34 H 1.081339 2.123922 3.396546 3.888851 3.393821 35 H 3.400508 2.138012 1.087157 2.177343 3.370479 36 H 3.963497 4.872156 4.881951 3.940739 2.731548 37 H 7.308336 8.495854 9.187409 8.832122 7.717134 38 H 9.051381 10.149225 10.643915 10.135257 9.063161 39 H 11.120351 12.111994 12.442965 11.844620 10.860935 40 H 9.954925 10.647943 10.497089 9.637923 8.897213 41 H 7.546588 8.321416 8.260611 7.412622 6.556882 42 H 4.109739 5.068259 5.161633 4.240017 2.988086 43 H 4.490844 5.728066 6.199546 5.534611 4.217421 21 22 23 24 25 21 C 0.000000 22 C 1.378103 0.000000 23 C 3.795329 2.432263 0.000000 24 C 3.532164 2.233108 1.411370 0.000000 25 C 4.817697 3.620864 2.561389 1.474660 0.000000 26 C 6.029094 4.739856 3.021688 2.510030 1.403113 27 C 7.234260 6.002631 4.407329 3.781884 2.424912 28 C 7.441220 6.357033 5.225336 4.274234 2.799702 29 C 6.503771 5.578494 4.980050 3.765613 2.424356 30 C 5.135406 4.193851 3.807152 2.487230 1.403855 31 C 8.823131 7.771987 6.628993 5.704041 4.229523 32 H 6.654442 7.852894 9.892558 10.054873 11.402469 33 H 4.700542 5.314882 6.647086 7.249160 8.689591 34 H 3.892816 4.613636 6.261718 6.608512 7.984777 35 H 6.044177 7.103234 9.193273 8.941264 9.989600 36 H 1.083358 2.081182 4.457206 3.863838 4.930214 37 H 4.840726 3.493577 1.079367 2.241285 2.941990 38 H 6.203570 4.847936 2.714037 2.746841 2.167520 39 H 8.161905 6.884755 5.055580 4.654114 3.405670 40 H 6.989838 6.222062 5.924092 4.631721 3.405731 41 H 4.522803 3.819190 4.089503 2.683300 2.152017 42 H 2.706330 3.890188 6.100330 5.900961 7.096453 43 H 2.754598 3.459362 5.193818 5.356878 6.669997 26 27 28 29 30 26 C 0.000000 27 C 1.387181 0.000000 28 C 2.412879 1.402185 0.000000 29 C 2.792728 2.429742 1.403418 0.000000 30 C 2.419234 2.793220 2.413179 1.385969 0.000000 31 C 3.719623 2.452125 1.429821 2.454176 3.720237 32 H 12.519644 13.775461 14.018628 13.036690 11.706590 33 H 9.516446 10.867724 11.447185 10.777270 9.414581 34 H 8.995257 10.281084 10.662346 9.831818 8.482078 35 H 11.248812 12.286397 12.202271 11.056227 9.898258 36 H 6.252040 7.332356 7.335269 6.250674 4.946912 37 H 2.882769 4.214090 5.264363 5.303961 4.318479 38 H 1.082242 2.127244 3.384818 3.874804 3.408680 39 H 2.146085 1.082274 2.157918 3.410555 3.875486 40 H 3.875191 3.410164 2.158589 1.082471 2.145518 41 H 3.398276 3.874825 3.394832 2.141598 1.081621 42 H 8.280744 9.435947 9.567819 8.568091 7.281964 43 H 7.655582 8.909265 9.290677 8.502982 7.181753 31 32 33 34 35 31 C 0.000000 32 H 15.379949 0.000000 33 H 12.862642 4.169697 0.000000 34 H 12.051211 5.350157 4.035212 0.000000 35 H 13.417287 6.307054 7.481939 4.257593 0.000000 36 H 8.655864 6.847485 5.473467 4.528113 5.866915 37 H 6.594742 10.730278 7.257086 7.009324 10.115994 38 H 4.577462 12.501965 9.229483 8.910552 11.527564 39 H 2.675016 14.643627 11.566133 11.092258 13.256460 40 H 2.676939 13.393769 11.417043 10.346226 11.174360 41 H 4.593043 10.986747 9.016547 7.935322 9.032332 42 H 10.891789 4.608578 3.833420 4.584622 6.195306 43 H 10.664495 5.144935 2.748662 4.558127 7.278726 36 37 38 39 40 36 H 0.000000 37 H 5.533926 0.000000 38 H 6.598011 2.215234 0.000000 39 H 8.326330 4.651911 2.446851 0.000000 40 H 6.581650 6.326723 4.957233 4.304583 0.000000 41 H 4.156750 4.809289 4.304380 4.957094 2.470489 42 H 2.683354 7.075396 8.437240 10.354097 8.919830 43 H 3.297696 6.027405 7.599951 9.714385 9.048510 41 42 43 41 H 0.000000 42 H 6.573443 0.000000 43 H 6.702806 1.776109 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): 0.3067147 0.0580218 0.0548157 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 2788.3540165155 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.58D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.002950 -0.002257 0.001494 Rot= 1.000000 0.000043 -0.000016 -0.000129 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3228 1097. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2745 2509. Error on total polarization charges = 0.02198 SCF Done: E(RB3LYP) = -1755.12775163 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000043071 0.000026169 -0.000017617 2 9 0.000001268 0.000018023 -0.000016139 3 9 -0.000042487 -0.000057870 -0.000014702 4 8 0.000008776 0.000118072 -0.000010244 5 1 -0.000002474 -0.000006922 -0.000020953 6 7 -0.000005300 0.000071285 0.000003805 7 7 0.000009856 -0.000054503 -0.000011019 8 7 -0.000001030 -0.000008093 0.000010154 9 7 -0.000006043 0.000033739 0.000042004 10 7 0.000038965 -0.000010568 -0.000030182 11 6 0.000000874 0.000016597 -0.000082311 12 6 -0.000001207 0.000006692 0.000083840 13 6 -0.000020845 -0.000007109 -0.000008805 14 6 0.000028692 -0.000107127 0.000081074 15 6 -0.000026664 0.000089228 -0.000008534 16 6 -0.000022646 -0.000048306 0.000007530 17 6 0.000009093 0.000057769 0.000050610 18 6 0.000011633 -0.000079406 -0.000006841 19 6 -0.000070915 0.000041865 -0.000065016 20 6 0.000130988 -0.000046072 0.000102084 21 6 -0.000005249 0.000022926 -0.000078181 22 6 -0.000052383 -0.000069699 0.000025158 23 6 -0.000012250 -0.000007117 0.000005215 24 6 -0.000006476 0.000019508 -0.000002152 25 6 0.000020163 0.000006035 -0.000021259 26 6 -0.000015049 0.000033939 0.000000929 27 6 0.000009805 0.000023743 -0.000042401 28 6 0.000029032 0.000004635 -0.000010953 29 6 0.000006012 -0.000042442 0.000014397 30 6 0.000006021 -0.000020890 -0.000004914 31 6 -0.000069733 0.000014549 0.000057720 32 1 0.000006940 0.000009546 -0.000021969 33 1 -0.000006109 -0.000023584 -0.000000501 34 1 -0.000005177 -0.000016545 -0.000023492 35 1 -0.000013229 0.000023997 -0.000005579 36 1 0.000022293 0.000016843 0.000009249 37 1 -0.000001538 -0.000016218 0.000007221 38 1 0.000004395 -0.000030920 -0.000010125 39 1 0.000000088 -0.000011116 0.000018921 40 1 -0.000000755 0.000014766 0.000010977 41 1 0.000004768 0.000003343 -0.000011426 42 1 -0.000014993 0.000007784 -0.000000691 43 1 0.000009818 -0.000016548 -0.000004881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130988 RMS 0.000036808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107836 RMS 0.000022804 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= -6.13D-07 DEPred=-8.21D-07 R= 7.46D-01 Trust test= 7.46D-01 RLast= 1.41D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00305 0.00797 0.01037 0.01079 Eigenvalues --- 0.01166 0.01445 0.01513 0.01607 0.01735 Eigenvalues --- 0.01757 0.01774 0.01971 0.02025 0.02051 Eigenvalues --- 0.02056 0.02113 0.02117 0.02121 0.02133 Eigenvalues --- 0.02155 0.02157 0.02185 0.02189 0.02192 Eigenvalues --- 0.02256 0.02277 0.02292 0.02312 0.02409 Eigenvalues --- 0.02446 0.02479 0.02501 0.03209 0.03492 Eigenvalues --- 0.03767 0.04814 0.05460 0.06940 0.07152 Eigenvalues --- 0.07855 0.08616 0.09446 0.12314 0.12982 Eigenvalues --- 0.15729 0.15808 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16011 0.16039 0.16135 Eigenvalues --- 0.16187 0.17308 0.20396 0.21250 0.22042 Eigenvalues --- 0.22159 0.22991 0.23185 0.23569 0.23718 Eigenvalues --- 0.23886 0.24165 0.24460 0.24866 0.24963 Eigenvalues --- 0.25018 0.25186 0.25366 0.25508 0.25791 Eigenvalues --- 0.26121 0.26588 0.27014 0.30703 0.31641 Eigenvalues --- 0.33507 0.34604 0.34944 0.35149 0.35216 Eigenvalues --- 0.35385 0.35526 0.35544 0.35620 0.35702 Eigenvalues --- 0.35818 0.36035 0.36075 0.36325 0.36898 Eigenvalues --- 0.38580 0.40991 0.41246 0.41460 0.42157 Eigenvalues --- 0.42657 0.43612 0.44543 0.44673 0.45343 Eigenvalues --- 0.45528 0.46097 0.46457 0.46921 0.47921 Eigenvalues --- 0.48443 0.48707 0.49888 0.50796 0.52705 Eigenvalues --- 0.52750 0.53365 0.54202 0.54358 0.55902 Eigenvalues --- 0.59244 0.63114 1.31008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.65123070D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18497 0.12594 0.01086 -0.15177 -0.06115 RFO-DIIS coefs: -0.04102 -0.03529 -0.03254 Iteration 1 RMS(Cart)= 0.00299239 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37623 -0.00003 0.00010 -0.00018 -0.00008 3.37614 R2 3.18596 0.00002 0.00004 -0.00012 -0.00008 3.18588 R3 2.58318 0.00000 -0.00017 0.00014 -0.00003 2.58316 R4 2.63319 -0.00006 -0.00019 0.00015 -0.00004 2.63315 R5 1.82431 0.00001 -0.00006 0.00003 -0.00003 1.82428 R6 2.68291 -0.00011 0.00037 -0.00043 -0.00006 2.68285 R7 2.57714 -0.00002 0.00007 -0.00005 0.00001 2.57715 R8 2.49822 0.00006 -0.00006 0.00013 0.00007 2.49828 R9 2.57442 0.00004 -0.00002 0.00006 0.00004 2.57447 R10 2.49520 0.00001 -0.00003 0.00002 -0.00001 2.49520 R11 2.55218 -0.00003 0.00003 -0.00009 -0.00006 2.55212 R12 2.74017 0.00001 -0.00003 0.00005 0.00003 2.74019 R13 2.54432 0.00002 -0.00013 0.00013 -0.00001 2.54431 R14 2.52401 -0.00003 0.00019 -0.00020 -0.00001 2.52400 R15 2.18458 -0.00004 0.00003 -0.00004 -0.00001 2.18457 R16 2.03973 0.00002 -0.00004 0.00007 0.00003 2.03976 R17 2.03716 0.00002 -0.00004 0.00007 0.00003 2.03719 R18 2.95044 -0.00001 -0.00005 0.00002 -0.00003 2.95041 R19 2.05183 0.00000 0.00002 -0.00002 0.00000 2.05183 R20 2.06078 0.00001 -0.00002 0.00003 0.00002 2.06080 R21 2.96479 -0.00001 0.00005 -0.00018 -0.00013 2.96466 R22 2.80797 -0.00002 -0.00003 -0.00002 -0.00005 2.80792 R23 2.64691 0.00004 -0.00007 0.00009 0.00002 2.64693 R24 2.63992 -0.00008 0.00019 -0.00018 0.00000 2.63992 R25 2.61793 0.00001 0.00002 -0.00001 0.00002 2.61794 R26 2.04343 0.00002 0.00000 0.00006 0.00006 2.04349 R27 2.63157 -0.00005 0.00017 -0.00021 -0.00004 2.63154 R28 2.62514 -0.00001 -0.00011 0.00016 0.00005 2.62518 R29 2.05443 0.00002 -0.00004 0.00008 0.00004 2.05446 R30 2.58116 0.00009 -0.00016 0.00024 0.00008 2.58124 R31 2.60424 0.00003 0.00004 -0.00003 0.00001 2.60425 R32 2.04725 0.00002 0.00001 0.00004 0.00004 2.04729 R33 2.66710 0.00002 -0.00016 0.00021 0.00005 2.66716 R34 2.03971 0.00002 -0.00003 0.00006 0.00002 2.03973 R35 2.78670 -0.00003 0.00007 -0.00012 -0.00005 2.78665 R36 2.65150 -0.00002 0.00004 -0.00005 -0.00002 2.65148 R37 2.65290 -0.00002 0.00002 -0.00004 -0.00002 2.65288 R38 2.62139 -0.00000 0.00002 0.00000 0.00002 2.62141 R39 2.04514 0.00003 -0.00007 0.00010 0.00002 2.04516 R40 2.64975 -0.00001 0.00001 -0.00002 -0.00002 2.64973 R41 2.04520 0.00002 -0.00005 0.00006 0.00001 2.04522 R42 2.65208 -0.00002 0.00003 -0.00005 -0.00001 2.65206 R43 2.70197 0.00003 -0.00007 0.00011 0.00003 2.70200 R44 2.61910 0.00002 -0.00002 0.00005 0.00002 2.61913 R45 2.04557 0.00002 -0.00005 0.00005 0.00001 2.04558 R46 2.04397 0.00001 -0.00003 0.00004 0.00001 2.04398 A1 1.55112 -0.00001 0.00000 -0.00002 -0.00002 1.55111 A2 1.92304 0.00001 0.00005 0.00004 0.00009 1.92313 A3 1.79542 0.00006 -0.00017 0.00029 0.00013 1.79555 A4 1.79242 0.00006 -0.00012 0.00025 0.00013 1.79254 A5 1.90856 -0.00002 0.00002 -0.00005 -0.00003 1.90854 A6 2.11643 0.00003 -0.00000 0.00011 0.00011 2.11653 A7 2.25815 -0.00001 -0.00002 -0.00006 -0.00008 2.25807 A8 1.96761 -0.00002 0.00010 -0.00013 -0.00003 1.96758 A9 2.00326 -0.00007 0.00017 -0.00034 -0.00017 2.00309 A10 2.15427 0.00003 -0.00011 0.00017 0.00006 2.15433 A11 2.12563 0.00004 -0.00007 0.00018 0.00011 2.12574 A12 1.92511 -0.00003 0.00009 -0.00015 -0.00006 1.92505 A13 2.21301 0.00000 0.00004 -0.00002 0.00003 2.21304 A14 2.14506 0.00003 -0.00014 0.00017 0.00003 2.14509 A15 1.96793 0.00002 -0.00004 0.00003 -0.00001 1.96792 A16 1.87875 0.00000 0.00003 -0.00001 0.00002 1.87877 A17 1.89993 -0.00002 0.00005 -0.00011 -0.00007 1.89986 A18 1.92753 -0.00002 0.00018 -0.00021 -0.00003 1.92751 A19 1.87986 0.00001 -0.00007 0.00014 0.00008 1.87994 A20 1.90931 0.00001 -0.00016 0.00017 0.00001 1.90931 A21 1.82832 -0.00001 0.00008 0.00001 0.00010 1.82842 A22 1.95810 -0.00000 0.00035 -0.00029 0.00006 1.95816 A23 1.94722 0.00004 -0.00025 0.00034 0.00010 1.94731 A24 1.95071 0.00000 0.00008 0.00001 0.00009 1.95080 A25 1.92111 0.00001 -0.00006 0.00014 0.00008 1.92118 A26 1.86002 -0.00004 -0.00021 -0.00020 -0.00040 1.85961 A27 2.09706 0.00005 0.00024 -0.00003 0.00020 2.09726 A28 2.13968 -0.00008 -0.00011 -0.00007 -0.00017 2.13951 A29 2.04586 0.00004 -0.00013 0.00010 -0.00003 2.04584 A30 2.07217 -0.00004 0.00028 -0.00031 -0.00003 2.07215 A31 2.14436 0.00004 0.00013 0.00015 0.00028 2.14464 A32 2.06555 0.00000 -0.00040 0.00015 -0.00026 2.06529 A33 2.05612 0.00001 -0.00003 0.00002 -0.00000 2.05612 A34 2.08517 -0.00004 0.00024 -0.00023 0.00000 2.08518 A35 2.14113 0.00003 -0.00023 0.00023 0.00001 2.14113 A36 2.07163 0.00001 -0.00011 0.00021 0.00010 2.07173 A37 2.07015 0.00001 -0.00007 -0.00000 -0.00007 2.07008 A38 2.14048 -0.00002 0.00018 -0.00021 -0.00003 2.14044 A39 2.06473 -0.00002 0.00032 -0.00049 -0.00017 2.06456 A40 2.03984 -0.00003 0.00008 -0.00023 -0.00015 2.03970 A41 2.07425 0.00005 0.00008 -0.00003 0.00005 2.07430 A42 2.16835 -0.00002 -0.00017 0.00028 0.00011 2.16845 A43 2.24008 0.00004 0.00018 -0.00003 0.00016 2.24023 A44 2.03725 -0.00002 -0.00009 -0.00000 -0.00009 2.03716 A45 2.00586 -0.00002 -0.00009 0.00003 -0.00006 2.00579 A46 1.95885 0.00002 -0.00007 0.00013 0.00006 1.95891 A47 2.19582 0.00001 0.00009 -0.00008 0.00001 2.19582 A48 2.12748 -0.00003 -0.00000 -0.00006 -0.00006 2.12742 A49 1.95611 -0.00001 0.00006 -0.00002 0.00003 1.95615 A50 2.09693 0.00000 -0.00007 0.00003 -0.00004 2.09689 A51 2.23010 0.00001 0.00002 -0.00001 0.00001 2.23012 A52 1.99100 0.00001 -0.00008 0.00004 -0.00004 1.99096 A53 2.10854 -0.00003 0.00000 -0.00004 -0.00004 2.10850 A54 2.18359 0.00001 0.00008 -0.00000 0.00008 2.18367 A55 2.11907 -0.00000 0.00000 -0.00001 -0.00000 2.11907 A56 2.08623 0.00000 0.00001 -0.00000 0.00000 2.08624 A57 2.07788 -0.00000 -0.00001 0.00001 0.00000 2.07788 A58 2.10655 0.00000 0.00001 -0.00002 -0.00001 2.10654 A59 2.10954 -0.00001 0.00004 -0.00003 0.00001 2.10955 A60 2.06707 0.00001 -0.00005 0.00005 0.00000 2.06707 A61 2.09039 0.00001 -0.00004 0.00006 0.00002 2.09041 A62 2.09778 -0.00000 0.00000 0.00000 0.00000 2.09778 A63 2.09501 -0.00001 0.00004 -0.00006 -0.00002 2.09499 A64 2.09442 -0.00002 0.00005 -0.00007 -0.00002 2.09440 A65 2.09369 0.00001 -0.00003 0.00005 0.00002 2.09371 A66 2.09508 0.00001 -0.00002 0.00002 -0.00000 2.09507 A67 2.09079 0.00001 -0.00003 0.00004 0.00001 2.09080 A68 2.09402 -0.00001 0.00005 -0.00007 -0.00002 2.09400 A69 2.09837 0.00000 -0.00001 0.00003 0.00002 2.09839 A70 2.10633 -0.00000 0.00002 -0.00002 -0.00000 2.10633 A71 2.08379 -0.00000 0.00002 -0.00002 -0.00000 2.08379 A72 2.09306 0.00001 -0.00004 0.00004 0.00000 2.09306 A73 3.14150 0.00001 0.00002 0.00008 0.00010 3.14160 A74 3.14075 0.00005 -0.00010 0.00075 0.00065 3.14140 D1 -0.00779 0.00002 -0.00015 0.00059 0.00044 -0.00735 D2 3.08544 0.00000 0.00022 0.00023 0.00045 3.08589 D3 0.00159 -0.00001 0.00010 -0.00045 -0.00035 0.00124 D4 3.13496 -0.00000 0.00007 -0.00010 -0.00003 3.13493 D5 -2.80945 0.00002 0.00370 -0.00021 0.00349 -2.80596 D6 -0.68993 0.00002 0.00405 -0.00035 0.00370 -0.68623 D7 1.39576 -0.00001 0.00386 -0.00057 0.00329 1.39905 D8 0.00242 0.00000 -0.00004 0.00006 0.00003 0.00245 D9 3.13688 -0.00000 0.00007 -0.00015 -0.00008 3.13680 D10 -0.00265 0.00000 0.00001 0.00001 0.00002 -0.00263 D11 3.14145 -0.00001 0.00020 -0.00024 -0.00004 3.14141 D12 -0.00058 0.00001 -0.00004 0.00011 0.00007 -0.00051 D13 -3.13271 0.00001 0.00019 0.00005 0.00024 -3.13247 D14 -0.00116 -0.00001 0.00005 -0.00011 -0.00006 -0.00122 D15 -3.13576 0.00000 -0.00005 0.00010 0.00005 -3.13571 D16 0.00215 -0.00000 0.00002 -0.00008 -0.00005 0.00209 D17 3.14135 0.00000 -0.00016 0.00016 -0.00000 3.14135 D18 3.13328 -0.00000 -0.00023 -0.00002 -0.00024 3.13303 D19 -0.01071 0.00000 -0.00041 0.00022 -0.00019 -0.01090 D20 1.76250 -0.00001 -0.00118 -0.00018 -0.00136 1.76114 D21 -0.36784 0.00000 -0.00140 0.00007 -0.00133 -0.36917 D22 -2.43573 -0.00000 -0.00125 -0.00006 -0.00131 -2.43705 D23 -1.36755 -0.00001 -0.00090 -0.00025 -0.00115 -1.36870 D24 2.78530 0.00000 -0.00113 0.00001 -0.00112 2.78419 D25 0.71740 -0.00000 -0.00097 -0.00013 -0.00110 0.71630 D26 0.01215 -0.00001 0.00016 -0.00057 -0.00041 0.01175 D27 -3.08325 -0.00000 -0.00019 -0.00023 -0.00042 -3.08367 D28 -0.01114 0.00000 -0.00009 0.00023 0.00014 -0.01100 D29 -3.14157 0.00000 -0.00015 0.00015 0.00000 -3.14156 D30 1.14008 -0.00002 0.00096 -0.00009 0.00087 1.14095 D31 -0.98429 -0.00001 0.00043 0.00025 0.00068 -0.98361 D32 -3.04762 0.00003 0.00068 0.00040 0.00108 -3.04655 D33 -3.04051 -0.00002 0.00110 -0.00024 0.00086 -3.03965 D34 1.11831 -0.00001 0.00057 0.00011 0.00068 1.11898 D35 -0.94503 0.00003 0.00082 0.00025 0.00107 -0.94396 D36 -0.95646 -0.00002 0.00097 -0.00006 0.00090 -0.95555 D37 -3.08082 -0.00001 0.00044 0.00028 0.00072 -3.08011 D38 1.13903 0.00003 0.00069 0.00043 0.00111 1.14014 D39 -0.02788 0.00001 0.00004 0.00023 0.00026 -0.02762 D40 -3.13186 0.00001 0.00005 0.00001 0.00006 -3.13180 D41 2.01986 -0.00000 0.00043 0.00006 0.00049 2.02034 D42 -1.08412 -0.00001 0.00044 -0.00016 0.00028 -1.08384 D43 -2.16388 -0.00001 0.00027 0.00011 0.00038 -2.16350 D44 1.01533 -0.00001 0.00028 -0.00011 0.00017 1.01550 D45 0.09811 0.00001 -0.00159 -0.00009 -0.00168 0.09643 D46 -3.04192 0.00000 -0.00133 -0.00016 -0.00150 -3.04341 D47 -1.92383 -0.00002 -0.00150 -0.00040 -0.00190 -1.92573 D48 1.21933 -0.00002 -0.00125 -0.00047 -0.00172 1.21761 D49 2.24095 -0.00000 -0.00144 -0.00038 -0.00182 2.23913 D50 -0.89908 -0.00000 -0.00118 -0.00045 -0.00163 -0.90071 D51 -3.12193 0.00000 -0.00022 0.00003 -0.00019 -3.12212 D52 -0.03163 -0.00001 -0.00003 -0.00028 -0.00030 -0.03193 D53 -0.01598 -0.00000 -0.00023 0.00023 0.00001 -0.01597 D54 3.07433 -0.00001 -0.00004 -0.00007 -0.00011 3.07422 D55 0.05949 -0.00001 0.00082 -0.00069 0.00013 0.05962 D56 -3.12421 0.00000 0.00048 -0.00005 0.00043 -3.12378 D57 -3.04553 -0.00001 0.00082 -0.00090 -0.00008 -3.04561 D58 0.05396 0.00000 0.00048 -0.00026 0.00022 0.05418 D59 3.13906 -0.00001 0.00016 -0.00050 -0.00034 3.13872 D60 -0.04469 0.00000 -0.00027 0.00011 -0.00016 -0.04485 D61 0.04642 -0.00000 -0.00003 -0.00021 -0.00025 0.04617 D62 -3.13734 0.00001 -0.00047 0.00040 -0.00006 -3.13740 D63 -3.11464 0.00001 0.00009 0.00019 0.00029 -3.11435 D64 0.07177 0.00001 0.00013 0.00030 0.00043 0.07220 D65 0.06979 -0.00000 0.00054 -0.00044 0.00010 0.06990 D66 -3.02699 -0.00000 0.00057 -0.00033 0.00025 -3.02674 D67 -0.03203 0.00001 -0.00030 0.00041 0.00011 -0.03192 D68 3.06284 0.00000 -0.00034 0.00030 -0.00004 3.06280 D69 3.06919 0.00001 -0.00056 0.00058 0.00002 3.06920 D70 -0.02953 -0.00000 -0.00022 -0.00007 -0.00029 -0.02981 D71 0.06021 0.00002 -0.00030 0.00062 0.00032 0.06053 D72 -3.13412 0.00001 0.00010 0.00024 0.00034 -3.13378 D73 -3.08293 0.00002 -0.00054 0.00068 0.00014 -3.08279 D74 0.00594 0.00001 -0.00015 0.00030 0.00016 0.00609 D75 0.00499 0.00001 -0.00003 0.00023 0.00020 0.00519 D76 3.13486 0.00001 0.00003 0.00032 0.00035 3.13521 D77 -3.12761 -0.00000 0.00000 -0.00015 -0.00014 -3.12775 D78 0.00227 -0.00000 0.00006 -0.00006 0.00000 0.00227 D79 -3.02775 -0.00001 -0.00168 -0.00039 -0.00207 -3.02982 D80 0.11238 -0.00001 -0.00173 -0.00028 -0.00201 0.11037 D81 0.12630 -0.00001 -0.00175 -0.00048 -0.00223 0.12408 D82 -3.01675 -0.00001 -0.00179 -0.00037 -0.00216 -3.01891 D83 -3.14116 0.00000 -0.00002 0.00008 0.00007 -3.14109 D84 0.00854 0.00000 -0.00013 0.00006 -0.00007 0.00846 D85 0.00189 -0.00000 0.00003 -0.00003 -0.00000 0.00189 D86 -3.13160 -0.00000 -0.00009 -0.00005 -0.00014 -3.13174 D87 3.14005 -0.00000 0.00003 -0.00007 -0.00005 3.14000 D88 0.00108 -0.00000 0.00003 -0.00010 -0.00007 0.00101 D89 -0.00298 0.00000 -0.00002 0.00004 0.00002 -0.00296 D90 3.14125 -0.00000 -0.00002 0.00001 -0.00000 3.14124 D91 0.00016 0.00000 -0.00000 0.00001 0.00000 0.00016 D92 -3.13922 -0.00000 -0.00005 0.00001 -0.00004 -3.13926 D93 3.13384 0.00000 0.00011 0.00003 0.00014 3.13398 D94 -0.00554 0.00000 0.00007 0.00003 0.00010 -0.00544 D95 -0.00117 -0.00000 -0.00003 0.00001 -0.00002 -0.00119 D96 3.14090 -0.00000 -0.00004 -0.00004 -0.00008 3.14081 D97 3.13822 -0.00000 0.00001 0.00001 0.00002 3.13824 D98 -0.00290 -0.00000 0.00000 -0.00004 -0.00004 -0.00294 D99 0.00010 0.00000 0.00004 -0.00000 0.00004 0.00014 D100 3.14138 0.00000 0.00008 -0.00003 0.00005 3.14143 D101 3.14122 0.00000 0.00005 0.00005 0.00010 3.14132 D102 -0.00069 0.00000 0.00009 0.00002 0.00011 -0.00058 D103 0.00199 -0.00000 -0.00002 -0.00002 -0.00004 0.00195 D104 3.14094 -0.00000 -0.00002 0.00000 -0.00002 3.14093 D105 -3.13929 -0.00000 -0.00005 0.00000 -0.00005 -3.13934 D106 -0.00034 0.00000 -0.00005 0.00003 -0.00003 -0.00036 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014909 0.001800 NO RMS Displacement 0.002993 0.001200 NO Predicted change in Energy=-3.565124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104416 5.341743 7.710556 2 9 0 -0.412612 7.455923 1.436333 3 9 0 2.933378 10.178606 4.787240 4 8 0 2.677523 5.920690 5.020318 5 1 0 1.743280 5.723510 4.878032 6 7 0 5.311738 6.040272 1.678772 7 7 0 4.962147 8.109330 2.520767 8 7 0 4.776696 7.164392 3.484455 9 7 0 1.863762 7.728247 8.745909 10 7 0 -0.021721 9.135507 15.991416 11 6 0 5.278982 7.386351 1.462289 12 6 0 4.989472 5.939488 2.956959 13 6 0 4.396490 7.531103 4.834863 14 6 0 2.873828 7.323840 5.110852 15 6 0 1.984251 8.113890 4.088257 16 6 0 1.148762 7.422909 3.201437 17 6 0 0.393597 8.149363 2.295236 18 6 0 0.391171 9.541558 2.263904 19 6 0 1.240761 10.229649 3.120974 20 6 0 2.014126 9.506667 3.984094 21 6 0 2.525467 7.838271 6.460616 22 6 0 2.163315 7.122666 7.581302 23 6 0 1.689631 5.506749 9.336276 24 6 0 1.606991 6.860182 9.727982 25 6 0 1.258260 7.331893 11.080911 26 6 0 1.116070 6.437995 12.153025 27 6 0 0.787019 6.898001 13.419681 28 6 0 0.593718 8.270211 13.633623 29 6 0 0.734678 9.173164 12.568555 30 6 0 1.064900 8.703860 11.306948 31 6 0 0.253509 8.748677 14.937373 32 1 0 5.499055 7.840818 0.508286 33 1 0 4.901292 5.031270 3.530998 34 1 0 1.100716 6.343378 3.160632 35 1 0 -0.306169 10.046069 1.599723 36 1 0 2.554394 8.912925 6.594761 37 1 0 1.514953 4.631059 9.942671 38 1 0 1.267347 5.375441 12.013857 39 1 0 0.681507 6.201506 14.241322 40 1 0 0.585216 10.232413 12.734109 41 1 0 1.173465 9.397855 10.484451 42 1 0 4.670521 8.571245 4.982973 43 1 0 4.949094 6.907314 5.538258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083153 0.000000 3 F 5.712110 5.462347 0.000000 4 O 2.810873 4.975020 4.271959 0.000000 5 H 2.880860 4.415248 4.612208 0.965368 0.000000 6 N 6.867115 5.901781 5.696049 4.256679 4.803071 7 N 6.539119 5.521863 3.678955 4.032047 4.648650 8 N 5.321941 5.586475 3.765708 2.883088 3.635905 9 N 2.612523 7.660675 4.776965 4.220130 4.358206 10 N 9.353382 14.656884 11.634184 11.746742 11.758583 11 C 7.300625 5.692078 4.934961 4.644924 5.189752 12 C 5.592631 5.813294 5.054460 3.098856 3.778218 13 C 4.279779 5.889237 3.025266 2.362767 3.210729 14 C 3.358447 4.931553 2.873666 1.419705 1.973170 15 C 4.562926 3.634635 2.377492 2.481832 2.528979 16 C 5.057340 2.356813 3.646024 2.811068 2.460159 17 C 6.335245 1.366948 4.096145 4.196353 3.791734 18 C 7.087995 2.383446 3.638114 5.092731 4.820722 19 C 6.760310 3.642144 2.375711 4.923303 4.862620 20 C 5.589388 4.072553 1.393403 3.791185 3.896763 21 C 2.823523 5.832831 2.905813 2.403059 2.754742 22 C 1.786578 6.671364 4.211715 2.875377 3.072740 23 C 1.685894 8.404035 6.638289 4.446883 4.463833 24 C 2.573538 8.554832 6.097718 4.918413 4.983233 25 C 4.004494 9.789028 7.107748 6.382522 6.426340 26 C 4.681254 10.872927 8.458698 7.319922 7.336853 27 C 6.062309 12.056161 9.480942 8.664782 8.674885 28 C 6.777969 12.265792 9.347431 9.167961 9.190623 29 C 6.336887 11.322171 8.148255 8.445657 8.488907 30 C 5.031746 10.058302 6.940654 7.061749 7.118543 31 C 8.201217 13.579139 10.594885 10.593457 10.609496 32 H 8.345157 5.996434 5.509755 5.657417 6.138691 33 H 5.038611 6.205170 5.652070 2.820335 3.502390 34 H 4.765763 2.549730 4.551206 2.474555 1.935611 35 H 8.079844 2.597476 4.546702 6.133648 5.799316 36 H 3.768397 6.126611 2.238908 3.383415 3.711796 37 H 2.415549 9.168050 7.704912 5.219605 5.186150 38 H 4.384088 10.910302 8.835726 7.155102 7.160144 39 H 6.739049 12.912723 10.500853 9.438742 9.435415 40 H 7.173752 11.676656 8.286705 9.081369 9.131772 41 H 5.001321 9.389098 6.013740 6.649030 6.727364 42 H 4.945128 6.297685 2.374781 3.316455 4.085260 43 H 3.906672 6.773083 3.915162 2.530163 3.480594 6 7 8 9 10 6 N 0.000000 7 N 2.261011 0.000000 8 N 2.193264 1.362349 0.000000 9 N 8.042526 6.964022 6.040365 0.000000 10 N 15.584545 14.399666 13.540095 7.617926 0.000000 11 C 1.363770 1.320401 2.095403 8.051816 15.564464 12 C 1.322035 2.213419 1.350524 6.817746 14.325630 13 C 3.608486 2.451399 1.450047 4.663674 12.106336 14 C 4.401151 3.418569 2.508286 3.794393 11.404079 15 C 4.601921 3.365251 3.010627 4.675143 12.114158 16 C 4.643336 3.934005 3.648128 5.598717 12.957106 17 C 5.386688 4.574289 4.647146 6.629473 13.737916 18 C 6.067401 4.796986 5.135513 6.890066 13.739721 19 C 6.016949 4.324895 4.693693 6.187490 12.978416 20 C 5.310804 3.575570 3.656184 5.085300 12.184344 21 C 5.819119 4.640398 3.792055 2.381706 9.950233 22 C 6.776725 5.866513 4.859594 1.346392 8.919414 23 C 8.487736 7.995871 6.820671 2.305192 7.770940 24 C 8.898718 8.047446 7.008652 1.335641 6.860059 25 C 10.319844 9.359447 8.373385 2.444578 5.385577 26 C 11.290341 10.505526 9.437794 3.719171 4.827462 27 C 12.611809 11.733940 10.709678 4.867528 3.503472 28 C 13.044186 11.941717 11.032939 5.079024 2.585864 29 C 12.220960 10.952684 10.143665 4.239722 3.505643 30 C 10.855050 9.630108 8.794247 2.854632 4.828178 31 C 14.446856 13.294817 12.415253 6.478304 1.156026 32 H 2.155711 2.100107 3.136390 9.004802 16.488861 33 H 2.148789 3.240173 2.137264 6.610262 14.012239 34 H 4.474426 4.294027 3.780443 5.804776 13.178956 35 H 6.900256 5.688096 6.139364 7.819775 14.423275 36 H 6.326296 4.800048 4.203569 2.551053 9.745925 37 H 9.202906 8.891916 7.665852 3.338635 7.696671 38 H 11.118142 10.547249 9.395029 4.070736 5.623235 39 H 13.389649 12.622800 11.550234 5.824795 3.487939 40 H 12.733206 11.312708 10.608362 4.879679 3.490219 41 H 10.292650 8.912612 8.183616 2.507314 5.641274 42 H 4.211262 2.522076 2.058170 4.769511 11.980040 43 H 3.972267 3.248117 2.076997 4.525730 11.787382 11 12 13 14 15 11 C 0.000000 12 C 2.100302 0.000000 13 C 3.489126 2.532072 0.000000 14 C 4.370433 3.321391 1.561290 0.000000 15 C 4.275543 3.878042 2.591516 1.568830 0.000000 16 C 4.481594 4.124483 3.636966 2.575177 1.400695 17 C 5.014277 5.142324 4.780701 3.841969 2.397157 18 C 5.401684 5.882142 5.166656 4.380293 2.811476 19 C 5.209875 5.699580 4.492014 3.882041 2.442304 20 C 4.638374 4.757357 3.209722 2.602576 1.396985 21 C 5.724452 4.685329 2.497629 1.485886 2.448872 22 C 6.871625 5.547217 3.563259 2.578453 3.635375 23 C 8.855281 7.195269 5.629192 4.749563 5.867341 24 C 9.059915 7.624671 5.672217 4.810171 5.789699 25 C 10.425308 9.047614 6.992945 6.184798 7.073598 26 C 11.511779 9.990965 8.093920 7.312089 8.282684 27 C 12.782622 11.315826 9.334248 8.577456 9.486160 28 C 13.071888 11.779052 9.613819 8.873113 9.647385 29 C 12.132293 10.997396 8.712934 7.975794 8.637069 30 C 10.789422 9.631528 7.373109 6.600627 7.300875 31 C 14.446079 13.185265 10.986696 10.269214 11.004624 32 H 1.079395 3.141772 4.475583 5.323787 5.024401 33 H 3.157311 1.078034 2.864272 3.444187 4.280445 34 H 4.629262 3.914975 3.882765 2.812222 2.185368 35 H 6.187640 6.837390 6.237482 5.463601 3.895143 36 H 6.008001 5.291931 2.898273 2.197547 2.691855 37 H 9.678658 7.911033 6.542416 5.695971 6.828215 38 H 11.466149 9.808148 8.122584 7.350410 8.415949 39 H 13.632473 12.081559 10.200510 9.456817 10.413410 40 H 12.537361 11.550728 9.177198 8.474171 9.010893 41 H 10.114386 9.120599 6.766867 6.005691 6.573982 42 H 3.764228 3.336556 1.085783 2.191000 2.868055 43 H 4.117259 2.757067 1.090527 2.159376 3.514061 16 17 18 19 20 16 C 0.000000 17 C 1.385355 0.000000 18 C 2.437536 1.392549 0.000000 19 C 2.809399 2.393140 1.389187 0.000000 20 C 2.388190 2.705666 2.365217 1.365933 0.000000 21 C 3.562316 4.689568 5.006875 4.303762 3.029551 22 C 4.505850 5.668201 6.104609 5.513526 4.318058 23 C 6.449842 7.631472 8.245248 7.819031 6.689581 24 C 6.566767 7.640683 8.023743 7.425630 6.337342 25 C 7.880761 8.865889 9.130940 8.471002 7.460951 26 C 9.005669 10.031289 10.390010 9.796435 8.772383 27 C 10.238111 11.201517 11.471550 10.833703 9.866166 28 C 10.481245 11.340797 11.442371 10.713255 9.831571 29 C 9.538227 10.329840 10.316954 9.519930 8.685689 30 C 8.206533 9.053678 9.106717 8.328813 7.427633 31 C 11.844465 12.657110 12.698993 11.949696 11.119742 32 H 5.133494 5.417942 5.662614 5.537664 5.196251 33 H 4.462066 5.618623 6.503031 6.371087 5.345109 34 H 1.081370 2.123796 3.396458 3.888995 3.393936 35 H 3.400482 2.137967 1.087176 2.177361 3.370452 36 H 3.963660 4.872165 4.881704 3.940379 2.731301 37 H 7.305667 8.492301 9.183646 8.829209 7.715269 38 H 9.047925 10.144441 10.638882 10.131506 9.061005 39 H 11.117069 12.107272 12.437797 11.840644 10.858670 40 H 9.954031 10.646403 10.494767 9.635461 8.895576 41 H 7.546079 8.320467 8.258936 7.410614 6.555394 42 H 4.110394 5.068925 5.162139 4.240353 2.988178 43 H 4.491002 5.728214 6.199621 5.534700 4.217357 21 22 23 24 25 21 C 0.000000 22 C 1.378108 0.000000 23 C 3.795264 2.432179 0.000000 24 C 3.532129 2.233077 1.411398 0.000000 25 C 4.817608 3.620796 2.561442 1.474632 0.000000 26 C 6.029154 4.739848 3.021634 2.509996 1.403105 27 C 7.234286 6.002611 4.407323 3.781855 2.424908 28 C 7.441119 6.356971 5.225413 4.274217 2.799713 29 C 6.503521 5.578373 4.980178 3.765591 2.424356 30 C 5.135118 4.193702 3.807277 2.487197 1.403843 31 C 8.823040 7.771941 6.629090 5.704041 4.229551 32 H 6.653756 7.853054 9.894089 10.055477 11.402795 33 H 4.701750 5.317463 6.651473 7.252582 8.692855 34 H 3.892880 4.612887 6.259820 6.607079 7.983283 35 H 6.043246 7.100980 9.189281 8.937486 9.985345 36 H 1.083380 2.081161 4.457101 3.863729 4.930027 37 H 4.840666 3.493500 1.079380 2.241328 2.942106 38 H 6.203780 4.848000 2.713855 2.746823 2.167528 39 H 8.162020 6.884778 5.055540 4.654097 3.405675 40 H 6.989507 6.221925 5.924264 4.631713 3.405740 41 H 4.522328 3.818974 4.089674 2.683277 2.152011 42 H 2.705908 3.890473 6.101482 5.901531 7.096785 43 H 2.755248 3.461354 5.197174 5.359633 6.672595 26 27 28 29 30 26 C 0.000000 27 C 1.387190 0.000000 28 C 2.412890 1.402176 0.000000 29 C 2.792719 2.429716 1.403411 0.000000 30 C 2.419217 2.793203 2.413188 1.385982 0.000000 31 C 3.719658 2.452147 1.429838 2.454183 3.720262 32 H 12.521120 13.776658 14.018601 13.035511 11.705455 33 H 9.520826 10.871889 11.450282 10.779304 9.416540 34 H 8.992905 10.278818 10.660829 9.831109 8.481488 35 H 11.243361 12.280749 12.197467 11.052629 9.895028 36 H 6.252068 7.332330 7.335046 6.250225 4.946414 37 H 2.882671 4.214086 5.264526 5.304227 4.318740 38 H 1.082254 2.127263 3.384836 3.874807 3.408677 39 H 2.146102 1.082282 2.157904 3.410532 3.875477 40 H 3.875187 3.410137 2.158571 1.082476 2.145543 41 H 3.398265 3.874814 3.394845 2.141614 1.081627 42 H 8.282182 9.437128 9.567899 8.567043 7.280848 43 H 7.659471 8.912900 9.293101 8.504144 7.182780 31 32 33 34 35 31 C 0.000000 32 H 15.379809 0.000000 33 H 12.865706 4.169853 0.000000 34 H 12.049683 5.350014 4.037719 0.000000 35 H 13.412285 6.305156 7.483026 4.257426 0.000000 36 H 8.655647 6.845847 5.473738 4.528686 5.866621 37 H 6.594928 10.732346 7.262025 7.007117 10.111558 38 H 4.577503 12.504544 9.234875 8.907540 11.521498 39 H 2.675024 14.645559 11.570959 11.089525 13.250140 40 H 2.676915 13.391650 11.418303 10.346101 11.171564 41 H 4.593068 10.984487 9.017442 7.935581 9.030387 42 H 10.891812 4.608993 3.833133 4.585611 6.195880 43 H 10.666889 5.145338 2.747893 4.558634 7.278848 36 37 38 39 40 36 H 0.000000 37 H 5.533834 0.000000 38 H 6.598249 2.214775 0.000000 39 H 8.326428 4.651810 2.446874 0.000000 40 H 6.581057 6.327061 4.957241 4.304553 0.000000 41 H 4.155936 4.809624 4.304383 4.957091 2.470524 42 H 2.681902 7.076813 8.439674 10.355913 8.917921 43 H 3.297463 6.031046 7.604951 9.718734 9.048756 41 42 43 41 H 0.000000 42 H 6.571069 0.000000 43 H 6.702462 1.776123 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): 0.3067311 0.0580254 0.0548279 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 2788.4333058169 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.59D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.002476 -0.001782 0.001300 Rot= 1.000000 0.000034 -0.000011 -0.000100 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 948 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1970 1863. Error on total polarization charges = 0.02198 SCF Done: E(RB3LYP) = -1755.12775197 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000013889 0.000031577 -0.000046502 2 9 -0.000012173 0.000012325 -0.000009258 3 9 -0.000034215 -0.000027642 -0.000029133 4 8 0.000011332 0.000103443 -0.000007212 5 1 -0.000002031 -0.000012346 0.000006476 6 7 0.000001218 0.000025661 -0.000005840 7 7 -0.000004324 -0.000002199 0.000015136 8 7 0.000009966 0.000006912 -0.000011082 9 7 -0.000021262 0.000020731 0.000032619 10 7 0.000014466 -0.000014757 -0.000028918 11 6 -0.000003199 -0.000035117 -0.000004347 12 6 -0.000002179 0.000014881 0.000022826 13 6 -0.000006524 0.000018006 -0.000023988 14 6 0.000042763 -0.000125196 0.000072136 15 6 -0.000040769 0.000112606 -0.000024485 16 6 -0.000033805 -0.000056417 -0.000004807 17 6 0.000036230 0.000043946 0.000044231 18 6 0.000004690 -0.000052030 -0.000005829 19 6 -0.000054373 0.000028849 -0.000057236 20 6 0.000090378 -0.000041648 0.000096229 21 6 0.000000821 0.000021202 -0.000044948 22 6 -0.000019107 -0.000061072 0.000006864 23 6 0.000000109 -0.000010837 0.000035979 24 6 -0.000003909 0.000012236 -0.000017575 25 6 0.000011794 -0.000003835 -0.000014683 26 6 -0.000013849 0.000026952 0.000016685 27 6 0.000009207 0.000007661 -0.000040666 28 6 0.000006313 0.000003667 -0.000006308 29 6 0.000005151 -0.000036140 0.000005142 30 6 0.000003852 -0.000002118 0.000005591 31 6 -0.000019894 0.000019743 0.000048455 32 1 0.000001412 0.000005929 -0.000008456 33 1 -0.000002549 -0.000018964 -0.000007604 34 1 0.000002036 -0.000004737 -0.000021801 35 1 -0.000004562 0.000020638 -0.000000791 36 1 0.000014144 0.000000445 0.000005751 37 1 0.000001256 -0.000007667 0.000005428 38 1 0.000004232 -0.000020779 -0.000005964 39 1 -0.000000225 -0.000009264 0.000014001 40 1 -0.000000638 0.000011150 0.000007091 41 1 0.000003962 0.000000324 -0.000006126 42 1 -0.000008635 0.000005263 -0.000001731 43 1 -0.000000996 -0.000011380 -0.000005351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125196 RMS 0.000030592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090401 RMS 0.000014448 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= -3.34D-07 DEPred=-3.57D-07 R= 9.36D-01 Trust test= 9.36D-01 RLast= 9.65D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00370 0.00796 0.01058 0.01087 Eigenvalues --- 0.01190 0.01455 0.01517 0.01608 0.01738 Eigenvalues --- 0.01757 0.01774 0.01974 0.02046 0.02050 Eigenvalues --- 0.02064 0.02113 0.02121 0.02129 0.02153 Eigenvalues --- 0.02156 0.02158 0.02186 0.02189 0.02192 Eigenvalues --- 0.02256 0.02280 0.02294 0.02325 0.02411 Eigenvalues --- 0.02446 0.02480 0.02508 0.03261 0.03809 Eigenvalues --- 0.03862 0.04832 0.05455 0.06903 0.07195 Eigenvalues --- 0.07845 0.08629 0.09452 0.12421 0.12995 Eigenvalues --- 0.15704 0.15803 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16013 0.16053 0.16161 Eigenvalues --- 0.16246 0.17437 0.20379 0.21125 0.22042 Eigenvalues --- 0.22155 0.22999 0.23453 0.23681 0.23751 Eigenvalues --- 0.23892 0.24138 0.24448 0.24870 0.24979 Eigenvalues --- 0.25024 0.25182 0.25279 0.25666 0.25805 Eigenvalues --- 0.26482 0.26981 0.27863 0.30938 0.32179 Eigenvalues --- 0.33721 0.34605 0.34665 0.35157 0.35206 Eigenvalues --- 0.35353 0.35526 0.35544 0.35638 0.35706 Eigenvalues --- 0.35796 0.36033 0.36079 0.36298 0.36555 Eigenvalues --- 0.38431 0.41005 0.41334 0.41473 0.42081 Eigenvalues --- 0.42319 0.43715 0.44554 0.45073 0.45349 Eigenvalues --- 0.45790 0.46281 0.46566 0.47060 0.47867 Eigenvalues --- 0.48318 0.48679 0.49090 0.50926 0.51870 Eigenvalues --- 0.52772 0.53310 0.54200 0.54373 0.55500 Eigenvalues --- 0.59825 0.63315 1.31008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.96607153D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04893 0.25069 -0.01519 -0.44526 0.06463 RFO-DIIS coefs: 0.05157 0.04125 -0.00139 0.00478 Iteration 1 RMS(Cart)= 0.00235245 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37614 -0.00003 -0.00009 -0.00004 -0.00013 3.37601 R2 3.18588 0.00003 -0.00017 0.00018 0.00001 3.18589 R3 2.58316 0.00001 0.00001 -0.00002 -0.00001 2.58315 R4 2.63315 -0.00005 -0.00000 -0.00014 -0.00014 2.63301 R5 1.82428 0.00000 -0.00004 0.00001 -0.00002 1.82426 R6 2.68285 -0.00009 0.00008 -0.00021 -0.00013 2.68272 R7 2.57715 -0.00002 0.00004 -0.00005 -0.00002 2.57714 R8 2.49828 0.00000 0.00006 -0.00003 0.00003 2.49832 R9 2.57447 -0.00001 0.00002 -0.00003 -0.00001 2.57446 R10 2.49520 0.00001 -0.00001 0.00002 0.00001 2.49520 R11 2.55212 0.00000 -0.00006 0.00003 -0.00003 2.55209 R12 2.74019 -0.00000 0.00006 -0.00004 0.00002 2.74021 R13 2.54431 0.00002 -0.00002 0.00003 0.00001 2.54432 R14 2.52400 -0.00002 0.00003 -0.00002 0.00001 2.52401 R15 2.18457 -0.00003 0.00002 -0.00003 -0.00001 2.18456 R16 2.03976 0.00001 -0.00000 0.00002 0.00002 2.03978 R17 2.03719 0.00001 -0.00001 0.00003 0.00003 2.03721 R18 2.95041 -0.00000 -0.00000 -0.00002 -0.00002 2.95039 R19 2.05183 0.00000 0.00001 0.00000 0.00001 2.05184 R20 2.06080 0.00000 -0.00001 0.00002 0.00001 2.06081 R21 2.96466 0.00005 -0.00012 0.00026 0.00014 2.96480 R22 2.80792 -0.00002 -0.00011 0.00002 -0.00009 2.80783 R23 2.64693 0.00004 -0.00004 0.00012 0.00007 2.64700 R24 2.63992 -0.00004 0.00005 -0.00006 -0.00002 2.63990 R25 2.61794 -0.00000 0.00000 -0.00001 -0.00000 2.61794 R26 2.04349 0.00001 0.00002 0.00002 0.00004 2.04353 R27 2.63154 -0.00003 0.00001 -0.00006 -0.00004 2.63149 R28 2.62518 -0.00002 0.00010 -0.00011 -0.00000 2.62518 R29 2.05446 0.00001 0.00000 0.00003 0.00003 2.05450 R30 2.58124 0.00006 0.00003 0.00009 0.00012 2.58136 R31 2.60425 0.00002 -0.00004 0.00008 0.00005 2.60429 R32 2.04729 0.00000 0.00003 -0.00001 0.00002 2.04731 R33 2.66716 0.00001 0.00004 -0.00001 0.00003 2.66718 R34 2.03973 0.00001 -0.00000 0.00003 0.00002 2.03975 R35 2.78665 -0.00001 -0.00000 -0.00003 -0.00003 2.78662 R36 2.65148 -0.00001 0.00001 -0.00001 -0.00000 2.65148 R37 2.65288 -0.00000 -0.00003 0.00001 -0.00001 2.65287 R38 2.62141 -0.00001 0.00004 -0.00005 -0.00001 2.62140 R39 2.04516 0.00002 -0.00004 0.00007 0.00003 2.04519 R40 2.64973 -0.00000 -0.00002 0.00001 -0.00001 2.64972 R41 2.04522 0.00002 -0.00003 0.00005 0.00003 2.04524 R42 2.65206 -0.00001 0.00001 -0.00003 -0.00002 2.65204 R43 2.70200 0.00002 -0.00001 0.00005 0.00004 2.70204 R44 2.61913 0.00001 0.00002 -0.00000 0.00002 2.61914 R45 2.04558 0.00001 -0.00003 0.00005 0.00002 2.04560 R46 2.04398 0.00001 -0.00001 0.00002 0.00001 2.04399 A1 1.55111 -0.00000 0.00001 -0.00001 0.00000 1.55111 A2 1.92313 0.00002 0.00005 0.00012 0.00017 1.92330 A3 1.79555 0.00001 0.00001 0.00000 0.00002 1.79556 A4 1.79254 -0.00000 0.00006 -0.00006 0.00001 1.79255 A5 1.90854 0.00000 -0.00002 0.00004 0.00001 1.90855 A6 2.11653 0.00001 0.00012 -0.00004 0.00008 2.11661 A7 2.25807 -0.00001 -0.00010 -0.00000 -0.00010 2.25797 A8 1.96758 -0.00001 0.00001 -0.00005 -0.00004 1.96755 A9 2.00309 -0.00000 -0.00007 0.00005 -0.00002 2.00307 A10 2.15433 0.00000 0.00001 -0.00001 -0.00000 2.15433 A11 2.12574 0.00000 0.00006 -0.00004 0.00002 2.12576 A12 1.92505 -0.00001 0.00001 -0.00003 -0.00002 1.92504 A13 2.21304 -0.00001 0.00006 -0.00011 -0.00005 2.21299 A14 2.14509 0.00002 -0.00007 0.00014 0.00007 2.14516 A15 1.96792 0.00002 -0.00002 0.00005 0.00002 1.96794 A16 1.87877 0.00001 0.00002 0.00008 0.00010 1.87887 A17 1.89986 -0.00002 -0.00003 -0.00013 -0.00016 1.89970 A18 1.92751 -0.00001 0.00013 -0.00012 0.00002 1.92752 A19 1.87994 -0.00000 -0.00005 0.00004 -0.00001 1.87993 A20 1.90931 0.00001 -0.00005 0.00008 0.00003 1.90934 A21 1.82842 -0.00001 0.00012 -0.00004 0.00007 1.82849 A22 1.95816 0.00001 0.00017 -0.00003 0.00014 1.95830 A23 1.94731 0.00000 -0.00016 0.00021 0.00005 1.94736 A24 1.95080 -0.00000 0.00012 -0.00009 0.00002 1.95083 A25 1.92118 0.00002 -0.00003 0.00014 0.00011 1.92129 A26 1.85961 -0.00003 -0.00021 -0.00017 -0.00038 1.85924 A27 2.09726 0.00001 0.00013 0.00001 0.00013 2.09740 A28 2.13951 -0.00003 -0.00002 -0.00014 -0.00016 2.13935 A29 2.04584 0.00002 -0.00010 0.00013 0.00003 2.04587 A30 2.07215 -0.00003 0.00008 -0.00016 -0.00008 2.07207 A31 2.14464 0.00003 0.00014 0.00013 0.00027 2.14491 A32 2.06529 0.00000 -0.00021 0.00001 -0.00020 2.06509 A33 2.05612 0.00001 -0.00003 0.00004 0.00001 2.05613 A34 2.08518 -0.00004 0.00010 -0.00016 -0.00005 2.08513 A35 2.14113 0.00003 -0.00008 0.00013 0.00005 2.14118 A36 2.07173 0.00000 0.00012 -0.00006 0.00006 2.07180 A37 2.07008 0.00001 -0.00016 0.00016 0.00000 2.07009 A38 2.14044 -0.00002 0.00003 -0.00010 -0.00007 2.14038 A39 2.06456 -0.00001 -0.00021 0.00011 -0.00010 2.06446 A40 2.03970 0.00000 -0.00014 0.00009 -0.00004 2.03966 A41 2.07430 0.00001 -0.00001 0.00003 0.00002 2.07431 A42 2.16845 -0.00001 0.00016 -0.00014 0.00002 2.16848 A43 2.24023 -0.00002 -0.00000 0.00008 0.00007 2.24031 A44 2.03716 0.00001 -0.00002 -0.00001 -0.00003 2.03713 A45 2.00579 0.00001 0.00002 -0.00007 -0.00004 2.00575 A46 1.95891 0.00002 0.00001 0.00005 0.00006 1.95897 A47 2.19582 -0.00002 -0.00004 0.00002 -0.00001 2.19581 A48 2.12742 0.00000 0.00004 -0.00009 -0.00004 2.12738 A49 1.95615 -0.00001 0.00006 -0.00007 -0.00001 1.95614 A50 2.09689 0.00001 -0.00007 0.00005 -0.00002 2.09687 A51 2.23012 0.00001 0.00001 0.00002 0.00003 2.23015 A52 1.99096 0.00001 -0.00009 0.00008 -0.00001 1.99095 A53 2.10850 -0.00001 0.00002 -0.00006 -0.00004 2.10845 A54 2.18367 -0.00000 0.00007 -0.00002 0.00005 2.18372 A55 2.11907 0.00000 -0.00000 -0.00001 -0.00001 2.11906 A56 2.08624 0.00001 -0.00001 0.00004 0.00002 2.08626 A57 2.07788 -0.00001 0.00002 -0.00003 -0.00001 2.07787 A58 2.10654 0.00000 -0.00001 0.00001 0.00001 2.10655 A59 2.10955 -0.00000 0.00003 -0.00003 -0.00000 2.10955 A60 2.06707 0.00000 -0.00002 0.00002 -0.00000 2.06707 A61 2.09041 0.00001 -0.00002 0.00004 0.00002 2.09043 A62 2.09778 -0.00000 0.00001 -0.00000 0.00001 2.09779 A63 2.09499 -0.00001 0.00002 -0.00004 -0.00002 2.09497 A64 2.09440 -0.00001 0.00004 -0.00006 -0.00002 2.09438 A65 2.09371 0.00001 -0.00001 0.00004 0.00002 2.09373 A66 2.09507 0.00000 -0.00002 0.00002 0.00000 2.09508 A67 2.09080 0.00001 -0.00002 0.00004 0.00002 2.09082 A68 2.09400 -0.00001 0.00002 -0.00004 -0.00003 2.09397 A69 2.09839 -0.00000 0.00001 0.00000 0.00001 2.09840 A70 2.10633 -0.00000 0.00000 -0.00001 -0.00000 2.10633 A71 2.08379 -0.00000 0.00002 -0.00003 -0.00000 2.08379 A72 2.09306 0.00000 -0.00003 0.00003 0.00000 2.09307 A73 3.14160 -0.00000 0.00017 -0.00014 0.00002 3.14162 A74 3.14140 0.00001 -0.00001 0.00002 0.00000 3.14141 D1 -0.00735 -0.00000 0.00010 -0.00005 0.00005 -0.00730 D2 3.08589 -0.00000 0.00042 -0.00034 0.00009 3.08598 D3 0.00124 0.00000 -0.00006 0.00005 -0.00001 0.00123 D4 3.13493 0.00000 0.00001 0.00011 0.00012 3.13505 D5 -2.80596 0.00000 0.00248 -0.00038 0.00211 -2.80385 D6 -0.68623 0.00000 0.00279 -0.00053 0.00226 -0.68397 D7 1.39905 -0.00002 0.00253 -0.00063 0.00191 1.40096 D8 0.00245 0.00000 0.00002 0.00001 0.00004 0.00248 D9 3.13680 -0.00000 0.00002 -0.00006 -0.00004 3.13676 D10 -0.00263 -0.00000 -0.00003 0.00002 -0.00001 -0.00264 D11 3.14141 -0.00000 0.00010 -0.00014 -0.00004 3.14138 D12 -0.00051 0.00000 -0.00002 0.00006 0.00004 -0.00048 D13 -3.13247 0.00000 0.00013 0.00001 0.00014 -3.13233 D14 -0.00122 -0.00000 0.00000 -0.00004 -0.00004 -0.00127 D15 -3.13571 0.00000 0.00000 0.00003 0.00003 -3.13568 D16 0.00209 0.00000 0.00004 -0.00005 -0.00002 0.00208 D17 3.14135 0.00000 -0.00009 0.00010 0.00001 3.14136 D18 3.13303 0.00000 -0.00013 -0.00000 -0.00013 3.13291 D19 -0.01090 0.00000 -0.00025 0.00015 -0.00010 -0.01100 D20 1.76114 0.00000 -0.00089 0.00007 -0.00082 1.76031 D21 -0.36917 0.00000 -0.00106 0.00013 -0.00093 -0.37009 D22 -2.43705 -0.00000 -0.00099 0.00006 -0.00093 -2.43798 D23 -1.36870 0.00000 -0.00071 0.00001 -0.00070 -1.36940 D24 2.78419 0.00000 -0.00088 0.00007 -0.00080 2.78338 D25 0.71630 -0.00000 -0.00081 -0.00000 -0.00081 0.71550 D26 0.01175 0.00000 -0.00010 0.00003 -0.00007 0.01168 D27 -3.08367 0.00000 -0.00041 0.00030 -0.00011 -3.08378 D28 -0.01100 0.00000 0.00005 0.00001 0.00006 -0.01093 D29 -3.14156 -0.00000 -0.00003 -0.00009 -0.00013 3.14150 D30 1.14095 -0.00001 -0.00050 -0.00026 -0.00076 1.14019 D31 -0.98361 -0.00002 -0.00084 -0.00015 -0.00099 -0.98460 D32 -3.04655 -0.00000 -0.00064 0.00003 -0.00060 -3.04715 D33 -3.03965 -0.00000 -0.00040 -0.00021 -0.00061 -3.04025 D34 1.11898 -0.00001 -0.00074 -0.00010 -0.00084 1.11815 D35 -0.94396 0.00001 -0.00053 0.00008 -0.00045 -0.94441 D36 -0.95555 -0.00000 -0.00041 -0.00015 -0.00057 -0.95612 D37 -3.08011 -0.00001 -0.00075 -0.00004 -0.00080 -3.08090 D38 1.14014 0.00001 -0.00055 0.00014 -0.00041 1.13973 D39 -0.02762 -0.00000 0.00040 -0.00024 0.00016 -0.02746 D40 -3.13180 -0.00000 0.00019 -0.00002 0.00017 -3.13163 D41 2.02034 -0.00001 0.00073 -0.00037 0.00036 2.02070 D42 -1.08384 -0.00001 0.00052 -0.00015 0.00038 -1.08347 D43 -2.16350 0.00000 0.00063 -0.00036 0.00027 -2.16323 D44 1.01550 0.00001 0.00042 -0.00014 0.00028 1.01578 D45 0.09643 -0.00001 -0.00155 -0.00018 -0.00173 0.09471 D46 -3.04341 -0.00000 -0.00129 -0.00018 -0.00147 -3.04488 D47 -1.92573 -0.00001 -0.00158 -0.00034 -0.00191 -1.92764 D48 1.21761 -0.00001 -0.00132 -0.00033 -0.00166 1.21596 D49 2.23913 -0.00001 -0.00157 -0.00020 -0.00177 2.23736 D50 -0.90071 -0.00001 -0.00132 -0.00020 -0.00151 -0.90223 D51 -3.12212 0.00000 -0.00024 0.00016 -0.00007 -3.12220 D52 -0.03193 -0.00001 -0.00001 -0.00029 -0.00030 -0.03223 D53 -0.01597 -0.00000 -0.00004 -0.00005 -0.00009 -0.01606 D54 3.07422 -0.00001 0.00019 -0.00051 -0.00031 3.07391 D55 0.05962 -0.00000 0.00026 0.00005 0.00031 0.05993 D56 -3.12378 -0.00000 0.00056 -0.00036 0.00019 -3.12359 D57 -3.04561 0.00000 0.00005 0.00027 0.00032 -3.04529 D58 0.05418 -0.00000 0.00035 -0.00015 0.00020 0.05438 D59 3.13872 -0.00000 -0.00007 -0.00006 -0.00013 3.13859 D60 -0.04485 0.00000 -0.00026 0.00019 -0.00007 -0.04492 D61 0.04617 0.00001 -0.00030 0.00036 0.00006 0.04624 D62 -3.13740 0.00001 -0.00049 0.00062 0.00012 -3.13728 D63 -3.11435 0.00000 0.00008 0.00012 0.00020 -3.11415 D64 0.07220 0.00000 0.00014 0.00011 0.00026 0.07245 D65 0.06990 -0.00000 0.00028 -0.00014 0.00014 0.07004 D66 -3.02674 0.00000 0.00034 -0.00015 0.00019 -3.02655 D67 -0.03192 0.00000 0.00001 -0.00005 -0.00003 -0.03195 D68 3.06280 0.00000 -0.00005 -0.00003 -0.00008 3.06272 D69 3.06920 -0.00000 -0.00004 -0.00023 -0.00026 3.06894 D70 -0.02981 0.00000 -0.00034 0.00020 -0.00014 -0.02995 D71 0.06053 0.00001 -0.00016 0.00055 0.00039 0.06092 D72 -3.13378 0.00001 0.00020 0.00025 0.00044 -3.13334 D73 -3.08279 0.00000 -0.00041 0.00055 0.00014 -3.08265 D74 0.00609 0.00000 -0.00006 0.00024 0.00019 0.00628 D75 0.00519 -0.00000 0.00002 -0.00005 -0.00003 0.00517 D76 3.13521 0.00000 0.00011 0.00006 0.00017 3.13538 D77 -3.12775 -0.00000 -0.00006 -0.00011 -0.00017 -3.12792 D78 0.00227 0.00000 0.00002 0.00000 0.00002 0.00229 D79 -3.02982 -0.00001 -0.00139 -0.00048 -0.00187 -3.03169 D80 0.11037 -0.00001 -0.00141 -0.00041 -0.00182 0.10856 D81 0.12408 -0.00001 -0.00148 -0.00060 -0.00208 0.12200 D82 -3.01891 -0.00001 -0.00151 -0.00052 -0.00203 -3.02094 D83 -3.14109 0.00000 -0.00002 0.00007 0.00005 -3.14104 D84 0.00846 0.00000 -0.00014 0.00008 -0.00005 0.00841 D85 0.00189 0.00000 0.00001 -0.00000 0.00000 0.00189 D86 -3.13174 -0.00000 -0.00011 0.00001 -0.00010 -3.13184 D87 3.14000 -0.00000 0.00002 -0.00006 -0.00003 3.13997 D88 0.00101 -0.00000 0.00003 -0.00010 -0.00007 0.00095 D89 -0.00296 0.00000 -0.00000 0.00002 0.00002 -0.00294 D90 3.14124 -0.00000 0.00001 -0.00003 -0.00002 3.14123 D91 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D92 -3.13926 -0.00000 -0.00003 0.00001 -0.00003 -3.13929 D93 3.13398 0.00000 0.00011 -0.00001 0.00010 3.13408 D94 -0.00544 0.00000 0.00008 -0.00001 0.00008 -0.00537 D95 -0.00119 -0.00000 -0.00000 -0.00001 -0.00002 -0.00121 D96 3.14081 -0.00000 -0.00002 -0.00002 -0.00004 3.14077 D97 3.13824 -0.00000 0.00002 -0.00002 0.00001 3.13824 D98 -0.00294 -0.00000 0.00001 -0.00003 -0.00002 -0.00296 D99 0.00014 0.00000 0.00001 0.00003 0.00003 0.00017 D100 3.14143 0.00000 0.00004 0.00000 0.00004 3.14147 D101 3.14132 0.00000 0.00002 0.00003 0.00006 3.14137 D102 -0.00058 0.00000 0.00006 0.00001 0.00007 -0.00051 D103 0.00195 -0.00000 -0.00000 -0.00003 -0.00003 0.00192 D104 3.14093 0.00000 -0.00001 0.00001 0.00000 3.14093 D105 -3.13934 -0.00000 -0.00004 -0.00001 -0.00004 -3.13938 D106 -0.00036 0.00000 -0.00005 0.00004 -0.00001 -0.00037 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011674 0.001800 NO RMS Displacement 0.002353 0.001200 NO Predicted change in Energy=-1.745172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104257 5.341778 7.710156 2 9 0 -0.414371 7.455030 1.438997 3 9 0 2.933491 10.178451 4.787225 4 8 0 2.679974 5.920698 5.020521 5 1 0 1.746104 5.722761 4.876932 6 7 0 5.312963 6.039999 1.678702 7 7 0 4.960696 8.109322 2.518880 8 7 0 4.777509 7.165061 3.483660 9 7 0 1.864540 7.728249 8.745775 10 7 0 -0.022628 9.135791 15.990769 11 6 0 5.277846 7.385792 1.460868 12 6 0 4.991854 5.939979 2.957258 13 6 0 4.397621 7.532401 4.833996 14 6 0 2.875306 7.323921 5.110921 15 6 0 1.984396 8.113560 4.089057 16 6 0 1.148444 7.422300 3.202831 17 6 0 0.392163 8.148626 2.297460 18 6 0 0.388986 9.540803 2.266457 19 6 0 1.239029 10.229209 3.122821 20 6 0 2.013605 9.506354 3.985064 21 6 0 2.527186 7.838197 6.460754 22 6 0 2.164212 7.122617 7.581219 23 6 0 1.688833 5.506754 9.335722 24 6 0 1.606793 6.860188 9.727604 25 6 0 1.257934 7.331960 11.080459 26 6 0 1.112538 6.437782 12.151908 27 6 0 0.783350 6.897832 13.418507 28 6 0 0.593138 8.270368 13.633093 29 6 0 0.737338 9.173592 12.568704 30 6 0 1.067653 8.704247 11.307128 31 6 0 0.252743 8.748894 14.936796 32 1 0 5.496477 7.839642 0.506228 33 1 0 4.905583 5.032157 3.532238 34 1 0 1.100843 6.342749 3.161532 35 1 0 -0.309310 10.045118 1.603103 36 1 0 2.556795 8.912811 6.595156 37 1 0 1.513504 4.631039 9.941914 38 1 0 1.261304 5.374922 12.012239 39 1 0 0.675329 6.201102 14.239641 40 1 0 0.590297 10.233110 12.734769 41 1 0 1.178710 9.398472 10.485151 42 1 0 4.670806 8.572877 4.981349 43 1 0 4.951160 6.909485 5.537437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080731 0.000000 3 F 5.711791 5.462219 0.000000 4 O 2.810824 4.975586 4.271670 0.000000 5 H 2.881073 4.414499 4.612062 0.965355 0.000000 6 N 6.867440 5.904416 5.696630 4.256127 4.801229 7 N 6.539716 5.521376 3.679163 4.031125 4.646470 8 N 5.322960 5.587517 3.765661 2.882713 3.634674 9 N 2.612511 7.658791 4.776637 4.220153 4.359353 10 N 9.353434 14.653754 11.633795 11.746797 11.759871 11 C 7.300908 5.692680 4.935544 4.643982 5.187328 12 C 5.593397 5.816164 5.054728 3.098744 3.777198 13 C 4.281430 5.889591 3.024475 2.362772 3.210481 14 C 3.358486 4.931754 2.873414 1.419634 1.973211 15 C 4.561743 3.634634 2.377392 2.481955 2.528527 16 C 5.055505 2.356814 3.645966 2.811475 2.459318 17 C 6.333003 1.366943 4.096031 4.196761 3.790996 18 C 7.085747 2.383385 3.638045 5.093000 4.820144 19 C 6.758642 3.642124 2.375715 4.923500 4.862315 20 C 5.588222 4.072525 1.393330 3.791194 3.896481 21 C 2.823470 5.832462 2.905611 2.403002 2.755658 22 C 1.786507 6.669819 4.211451 2.875378 3.073692 23 C 1.685901 8.401043 6.637979 4.446872 4.464387 24 C 2.573545 8.552189 6.097405 4.918434 4.984191 25 C 4.004501 9.786191 7.107376 6.382532 6.427408 26 C 4.681228 10.868888 8.458549 7.319899 7.337434 27 C 6.062291 12.052123 9.480749 8.664765 8.675609 28 C 6.778001 12.262782 9.347054 9.168000 9.191843 29 C 6.336936 11.320348 8.147653 8.445723 8.490536 30 C 5.031794 10.056687 6.940012 7.061810 7.120181 31 C 8.201273 13.576071 10.594519 10.593520 10.610772 32 H 8.345241 5.996341 5.510523 5.656313 6.135922 33 H 5.039672 6.209178 5.652299 2.820962 3.502492 34 H 4.764322 2.549543 4.551273 2.475403 1.934772 35 H 8.077302 2.597407 4.546666 6.133955 5.798745 36 H 3.768327 6.126903 2.238830 3.383400 3.712942 37 H 2.415551 9.164673 7.704607 5.219577 5.186522 38 H 4.384015 10.905420 8.835776 7.155042 7.160212 39 H 6.739025 12.907993 10.500799 9.438719 9.435873 40 H 7.173837 11.675683 8.285952 9.081480 9.133715 41 H 5.001400 9.388705 6.012819 6.649127 6.729407 42 H 4.947076 6.297370 2.373566 3.316475 4.085089 43 H 3.909382 6.773755 3.914070 2.530453 3.480944 6 7 8 9 10 6 N 0.000000 7 N 2.260993 0.000000 8 N 2.193251 1.362345 0.000000 9 N 8.042719 6.964597 6.040896 0.000000 10 N 15.584856 14.400658 13.540786 7.617908 0.000000 11 C 1.363761 1.320405 2.095410 8.052192 15.565203 12 C 1.322052 2.213413 1.350507 6.817985 14.325873 13 C 3.608461 2.451459 1.450055 4.664427 12.107149 14 C 4.401222 3.418242 2.508304 3.794376 11.404034 15 C 4.603132 3.365090 3.011251 4.674168 12.112962 16 C 4.645099 3.933580 3.648993 5.597377 12.955263 17 C 5.389197 4.574064 4.648196 6.627622 13.735110 18 C 6.070143 4.797226 5.136619 6.887972 13.736455 19 C 6.019294 4.325444 4.694683 6.185764 12.975802 20 C 5.312315 3.575855 3.656805 5.084117 12.182796 21 C 5.819114 4.640457 3.792118 2.381703 9.950201 22 C 6.776902 5.866957 4.860156 1.346396 8.919398 23 C 8.488146 7.996736 6.821770 2.305201 7.771014 24 C 8.899057 8.048273 7.009510 1.335647 6.860075 25 C 10.320148 9.360308 8.374164 2.444538 5.385610 26 C 11.291140 10.507026 9.439252 3.719215 4.827495 27 C 12.612545 11.735407 10.711018 4.867545 3.503512 28 C 13.044491 11.942663 11.033660 5.078999 2.585878 29 C 12.220798 10.953008 10.143728 4.239622 3.505639 30 C 10.854835 9.630317 8.794247 2.854493 4.828192 31 C 14.447179 13.295807 12.415972 6.478298 1.156018 32 H 2.155711 2.100133 3.136411 9.005193 16.489740 33 H 2.148790 3.240197 2.137299 6.610433 14.012212 34 H 4.475757 4.293279 3.781248 5.804017 13.177731 35 H 6.903380 5.688489 6.140598 7.817369 14.419223 36 H 6.326218 4.800037 4.203286 2.550993 9.745804 37 H 9.203354 8.892863 7.667076 3.338666 7.696827 38 H 11.119364 10.549232 9.397072 4.070851 5.623284 39 H 13.390698 12.624655 11.551980 5.824858 3.487978 40 H 12.732728 11.312614 10.607954 4.879559 3.490175 41 H 10.291984 8.912171 8.182931 2.507077 5.641280 42 H 4.211332 2.522433 2.058253 4.770684 11.981341 43 H 3.971994 3.248289 2.076891 4.526702 11.788434 11 12 13 14 15 11 C 0.000000 12 C 2.100321 0.000000 13 C 3.489166 2.532007 0.000000 14 C 4.370230 3.321646 1.561280 0.000000 15 C 4.275960 3.879462 2.591590 1.568903 0.000000 16 C 4.481933 4.126667 3.637303 2.575372 1.400733 17 C 5.015147 5.144960 4.780946 3.842096 2.397135 18 C 5.403147 5.884686 5.166729 4.380334 2.811445 19 C 5.211444 5.701631 4.491948 3.882093 2.442367 20 C 4.639355 4.758716 3.209472 2.602518 1.396976 21 C 5.724479 4.685328 2.497676 1.485839 2.448549 22 C 6.871876 5.547541 3.564166 2.578479 3.634487 23 C 8.855796 7.196001 5.630837 4.749606 5.866029 24 C 9.060453 7.625156 5.673447 4.810191 5.788500 25 C 10.425887 9.047992 6.994006 6.184767 7.072365 26 C 11.512900 9.991921 8.095790 7.312188 8.281180 27 C 12.783729 11.316656 9.335924 8.577518 9.484680 28 C 13.072567 11.779340 9.614718 8.873075 9.646181 29 C 12.132455 10.997138 8.713031 7.975633 8.636159 30 C 10.789480 9.631243 7.373151 6.600446 7.299992 31 C 14.446810 13.185541 10.987559 10.269187 11.003441 32 H 1.079406 3.141801 4.475651 5.323504 5.024580 33 H 3.157333 1.078047 2.864231 3.444771 4.282339 34 H 4.628990 3.917132 3.883446 2.812745 2.185575 35 H 6.189391 6.840193 6.237597 5.463651 3.895121 36 H 6.008063 5.291648 2.897561 2.197493 2.692021 37 H 9.679209 7.911868 6.544224 5.696017 6.826832 38 H 11.467678 9.809636 8.125169 7.350632 8.414263 39 H 13.633917 12.082745 10.202646 9.456964 10.411797 40 H 12.537192 11.550082 9.176697 8.473943 9.010236 41 H 10.113925 9.119781 6.766031 6.005377 6.573443 42 H 3.764499 3.336490 1.085787 2.191005 2.867744 43 H 4.117281 2.756614 1.090531 2.159362 3.514156 16 17 18 19 20 16 C 0.000000 17 C 1.385354 0.000000 18 C 2.437545 1.392526 0.000000 19 C 2.809510 2.393163 1.389185 0.000000 20 C 2.388236 2.705643 2.365202 1.365998 0.000000 21 C 3.562016 4.689104 5.006285 4.303264 3.029118 22 C 4.504651 5.666653 6.102929 5.512186 4.317084 23 C 6.447767 7.628759 8.242430 7.816908 6.688185 24 C 6.564961 7.638222 8.021063 7.423524 6.335965 25 C 7.878907 8.863271 9.128016 8.468673 7.459468 26 C 9.003142 10.027765 10.386261 9.793638 8.770713 27 C 10.235644 11.198000 11.467739 10.830830 9.864470 28 C 10.479406 11.338067 11.439235 10.710745 9.830048 29 C 9.537066 10.328028 10.314674 9.517917 8.684381 30 C 8.205458 9.052023 9.104622 8.326930 7.426360 31 C 11.842638 12.654350 12.695793 11.947138 11.118220 32 H 5.133345 5.418303 5.663816 5.539174 5.197175 33 H 4.465131 5.622101 6.506131 6.373429 5.346684 34 H 1.081389 2.123685 3.396387 3.889108 3.394073 35 H 3.400492 2.137961 1.087194 2.177335 3.370451 36 H 3.963956 4.872351 4.881742 3.940371 2.731287 37 H 7.303400 8.489317 9.180575 8.826941 7.713810 38 H 9.044897 10.140304 10.634649 10.128492 9.059262 39 H 11.114241 12.103253 12.433533 11.837530 10.856889 40 H 9.953393 10.645269 10.493111 9.633817 8.894455 41 H 7.545751 8.319799 8.257775 7.409297 6.554375 42 H 4.110230 5.068534 5.161540 4.239653 2.987421 43 H 4.491549 5.728645 6.199724 5.534515 4.216969 21 22 23 24 25 21 C 0.000000 22 C 1.378132 0.000000 23 C 3.795248 2.432135 0.000000 24 C 3.532129 2.233059 1.411413 0.000000 25 C 4.817567 3.620752 2.561476 1.474615 0.000000 26 C 6.029231 4.739854 3.021562 2.509974 1.403103 27 C 7.234334 6.002603 4.407282 3.781831 2.424906 28 C 7.441086 6.356947 5.225467 4.274219 2.799733 29 C 6.503376 5.578304 4.980283 3.765587 2.424357 30 C 5.134941 4.193613 3.807396 2.487191 1.403836 31 C 8.823024 7.771936 6.629167 5.704064 4.229592 32 H 6.653801 7.853255 9.894467 10.055980 11.403392 33 H 4.701792 5.317838 6.652305 7.253019 8.693105 34 H 3.893030 4.612221 6.258214 6.605833 7.982018 35 H 6.042597 7.099098 9.186007 8.934357 9.981871 36 H 1.083391 2.081162 4.457049 3.863676 4.929916 37 H 4.840650 3.493460 1.079391 2.241370 2.942206 38 H 6.203964 4.848053 2.713651 2.746805 2.167538 39 H 8.162141 6.884806 5.055466 4.654085 3.405687 40 H 6.989307 6.221852 5.924419 4.631728 3.405753 41 H 4.522015 3.818841 4.089851 2.683285 2.152008 42 H 2.706197 3.891734 6.103593 5.903255 7.098360 43 H 2.755118 3.462594 5.199751 5.361411 6.674092 26 27 28 29 30 26 C 0.000000 27 C 1.387185 0.000000 28 C 2.412893 1.402170 0.000000 29 C 2.792696 2.429684 1.403400 0.000000 30 C 2.419201 2.793185 2.413199 1.385990 0.000000 31 C 3.719689 2.452178 1.429859 2.454192 3.720290 32 H 12.522220 13.777791 14.019374 13.035803 11.705616 33 H 9.521644 10.872529 11.450348 10.778844 9.416096 34 H 8.990886 10.276890 10.659599 9.830600 8.481067 35 H 11.238853 12.276119 12.193638 11.049862 9.892526 36 H 6.252131 7.332351 7.334932 6.249937 4.946081 37 H 2.882563 4.214045 5.264654 5.304456 4.318983 38 H 1.082270 2.127272 3.384851 3.874802 3.408678 39 H 2.146112 1.082295 2.157896 3.410509 3.875472 40 H 3.875174 3.410109 2.158553 1.082486 2.145565 41 H 3.398256 3.874802 3.394856 2.141629 1.081632 42 H 8.284735 9.439477 9.569303 8.567438 7.281171 43 H 7.662164 8.915271 9.294300 8.504187 7.182766 31 32 33 34 35 31 C 0.000000 32 H 15.380662 0.000000 33 H 12.865730 4.169876 0.000000 34 H 12.048471 5.349105 4.041179 0.000000 35 H 13.408336 6.306697 7.486418 4.257319 0.000000 36 H 8.655546 6.846055 5.473368 4.529325 5.866624 37 H 6.595081 10.732725 7.262992 7.005271 10.107951 38 H 4.577545 12.505991 9.236270 8.904912 11.516409 39 H 2.675042 14.647011 11.571948 11.087183 13.244926 40 H 2.676893 13.391658 11.417451 10.346131 11.169540 41 H 4.593093 10.984169 9.016502 7.935925 9.029017 42 H 10.893171 4.609346 3.832981 4.585831 6.195288 43 H 10.668013 5.145447 2.747228 4.559721 7.278992 36 37 38 39 40 36 H 0.000000 37 H 5.533789 0.000000 38 H 6.598465 2.214320 0.000000 39 H 8.326550 4.651677 2.446888 0.000000 40 H 6.580665 6.327365 4.957246 4.304527 0.000000 41 H 4.155364 4.809949 4.304390 4.957092 2.470553 42 H 2.681226 7.079114 8.443047 10.358819 8.917536 43 H 3.296221 6.033923 7.608744 9.721775 9.047939 41 42 43 41 H 0.000000 42 H 6.570250 0.000000 43 H 6.701217 1.776149 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3066514 0.0580325 0.0548361 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 2788.4529741704 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.60D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.001244 -0.000938 0.000636 Rot= 1.000000 0.000016 -0.000009 -0.000056 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1720 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3345 1786. Error on total polarization charges = 0.02198 SCF Done: E(RB3LYP) = -1755.12775211 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 0.000011447 0.000022113 -0.000037577 2 9 -0.000015371 0.000004553 -0.000006060 3 9 -0.000023082 0.000003307 -0.000011820 4 8 0.000001623 0.000079225 -0.000015776 5 1 -0.000005450 -0.000008218 0.000011997 6 7 -0.000001276 0.000014636 -0.000000291 7 7 -0.000011274 0.000006607 0.000014843 8 7 -0.000001084 0.000014121 -0.000001119 9 7 -0.000016169 0.000005249 0.000022649 10 7 0.000010306 -0.000010165 -0.000014027 11 6 0.000004903 -0.000034909 0.000001565 12 6 -0.000000624 0.000006542 -0.000001424 13 6 0.000010496 0.000009367 -0.000017111 14 6 0.000044414 -0.000103404 0.000043139 15 6 -0.000031319 0.000083612 -0.000031422 16 6 -0.000033153 -0.000042492 -0.000002122 17 6 0.000039503 0.000020341 0.000034253 18 6 -0.000000409 -0.000013565 -0.000006775 19 6 -0.000029015 0.000007528 -0.000028232 20 6 0.000047133 -0.000033123 0.000044082 21 6 -0.000005263 0.000024178 -0.000015968 22 6 -0.000010673 -0.000035449 -0.000009233 23 6 -0.000005770 -0.000006986 0.000038824 24 6 0.000006451 0.000005687 -0.000026404 25 6 0.000004301 -0.000009623 -0.000006397 26 6 -0.000010448 0.000013851 0.000017868 27 6 0.000007871 -0.000004798 -0.000024534 28 6 0.000003277 0.000005580 0.000004010 29 6 0.000004453 -0.000021593 -0.000000830 30 6 0.000002048 0.000006918 0.000009114 31 6 -0.000011449 0.000009497 0.000019131 32 1 -0.000001614 0.000004488 -0.000001375 33 1 -0.000001406 -0.000007810 -0.000009881 34 1 0.000007693 -0.000000266 -0.000004464 35 1 0.000001263 0.000011514 0.000004187 36 1 0.000007018 -0.000005533 0.000002838 37 1 0.000002157 0.000000033 0.000001207 38 1 0.000002036 -0.000007996 -0.000001613 39 1 0.000000408 -0.000004940 0.000006302 40 1 0.000000723 0.000004542 0.000003128 41 1 0.000002639 -0.000001900 -0.000001906 42 1 -0.000005978 -0.000004289 -0.000001848 43 1 -0.000001338 -0.000006431 -0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103404 RMS 0.000021297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068539 RMS 0.000010003 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= -1.46D-07 DEPred=-1.75D-07 R= 8.37D-01 Trust test= 8.37D-01 RLast= 7.51D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00387 0.00806 0.01049 0.01071 Eigenvalues --- 0.01141 0.01454 0.01518 0.01608 0.01736 Eigenvalues --- 0.01757 0.01777 0.01974 0.02046 0.02051 Eigenvalues --- 0.02081 0.02113 0.02119 0.02123 0.02149 Eigenvalues --- 0.02155 0.02157 0.02186 0.02189 0.02192 Eigenvalues --- 0.02242 0.02275 0.02291 0.02335 0.02410 Eigenvalues --- 0.02449 0.02478 0.02506 0.03431 0.03839 Eigenvalues --- 0.04115 0.04844 0.05451 0.06770 0.07131 Eigenvalues --- 0.07916 0.08633 0.09456 0.12459 0.12992 Eigenvalues --- 0.15698 0.15889 0.15960 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16020 0.16031 0.16073 Eigenvalues --- 0.16242 0.17492 0.20272 0.20765 0.22043 Eigenvalues --- 0.22156 0.22986 0.23289 0.23475 0.23714 Eigenvalues --- 0.23836 0.23956 0.24426 0.24871 0.24942 Eigenvalues --- 0.24997 0.25081 0.25336 0.25666 0.25807 Eigenvalues --- 0.26513 0.26977 0.27559 0.30940 0.32450 Eigenvalues --- 0.33557 0.34613 0.35037 0.35163 0.35250 Eigenvalues --- 0.35498 0.35535 0.35544 0.35582 0.35700 Eigenvalues --- 0.35823 0.36047 0.36080 0.36309 0.37653 Eigenvalues --- 0.38585 0.40992 0.41353 0.41381 0.41492 Eigenvalues --- 0.42203 0.43665 0.44098 0.44961 0.45261 Eigenvalues --- 0.45353 0.46022 0.46409 0.46815 0.47825 Eigenvalues --- 0.48379 0.48752 0.50245 0.51305 0.51459 Eigenvalues --- 0.52899 0.53445 0.54205 0.54417 0.54907 Eigenvalues --- 0.60049 0.63881 1.30731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.74589747D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64269 -0.27737 -0.38002 -0.11326 0.00795 RFO-DIIS coefs: 0.03515 0.02118 0.03054 0.02513 0.00800 Iteration 1 RMS(Cart)= 0.00195777 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37601 -0.00002 -0.00023 0.00007 -0.00017 3.37584 R2 3.18589 0.00003 -0.00008 0.00017 0.00009 3.18598 R3 2.58315 0.00001 0.00009 -0.00007 0.00002 2.58317 R4 2.63301 -0.00002 -0.00010 -0.00008 -0.00017 2.63284 R5 1.82426 0.00000 -0.00000 -0.00000 -0.00001 1.82425 R6 2.68272 -0.00007 -0.00028 0.00006 -0.00021 2.68251 R7 2.57714 -0.00002 -0.00003 -0.00002 -0.00004 2.57709 R8 2.49832 -0.00001 0.00009 -0.00007 0.00002 2.49834 R9 2.57446 -0.00001 0.00001 -0.00003 -0.00002 2.57444 R10 2.49520 0.00001 0.00002 0.00001 0.00002 2.49523 R11 2.55209 0.00001 -0.00008 0.00006 -0.00001 2.55207 R12 2.74021 -0.00001 0.00007 -0.00007 0.00001 2.74021 R13 2.54432 0.00002 0.00006 -0.00004 0.00002 2.54434 R14 2.52401 -0.00001 -0.00003 0.00005 0.00002 2.52403 R15 2.18456 -0.00002 -0.00002 0.00000 -0.00002 2.18454 R16 2.03978 0.00000 0.00004 -0.00003 0.00001 2.03979 R17 2.03721 0.00000 0.00003 -0.00002 0.00001 2.03722 R18 2.95039 0.00000 0.00001 -0.00002 -0.00001 2.95038 R19 2.05184 -0.00001 0.00000 -0.00001 -0.00001 2.05183 R20 2.06081 0.00000 0.00001 -0.00000 0.00001 2.06082 R21 2.96480 0.00004 0.00010 0.00017 0.00027 2.96507 R22 2.80783 -0.00001 -0.00014 0.00003 -0.00011 2.80772 R23 2.64700 0.00002 0.00008 -0.00002 0.00007 2.64707 R24 2.63990 -0.00002 -0.00010 0.00005 -0.00005 2.63985 R25 2.61794 -0.00001 -0.00001 -0.00002 -0.00003 2.61791 R26 2.04353 0.00000 0.00003 -0.00002 0.00001 2.04354 R27 2.63149 -0.00001 -0.00012 0.00010 -0.00003 2.63146 R28 2.62518 -0.00002 0.00010 -0.00014 -0.00004 2.62514 R29 2.05450 0.00000 0.00006 -0.00004 0.00002 2.05451 R30 2.58136 0.00003 0.00023 -0.00011 0.00013 2.58149 R31 2.60429 0.00001 0.00005 0.00001 0.00006 2.60435 R32 2.04731 -0.00001 0.00004 -0.00003 0.00000 2.04732 R33 2.66718 -0.00000 0.00010 -0.00011 -0.00001 2.66717 R34 2.03975 0.00000 0.00004 -0.00003 0.00001 2.03976 R35 2.78662 0.00000 -0.00007 0.00007 0.00000 2.78662 R36 2.65148 0.00000 -0.00002 0.00003 0.00001 2.65149 R37 2.65287 0.00000 -0.00005 0.00004 -0.00000 2.65286 R38 2.62140 -0.00001 0.00001 -0.00004 -0.00002 2.62138 R39 2.04519 0.00001 0.00004 -0.00002 0.00002 2.04522 R40 2.64972 0.00000 -0.00003 0.00003 -0.00000 2.64972 R41 2.04524 0.00001 0.00003 -0.00001 0.00002 2.04526 R42 2.65204 -0.00001 -0.00003 0.00001 -0.00002 2.65202 R43 2.70204 0.00001 0.00007 -0.00005 0.00003 2.70207 R44 2.61914 -0.00000 0.00005 -0.00004 0.00001 2.61915 R45 2.04560 0.00001 0.00002 -0.00001 0.00002 2.04562 R46 2.04399 0.00000 0.00002 -0.00002 0.00001 2.04399 A1 1.55111 0.00000 0.00004 -0.00001 0.00002 1.55113 A2 1.92330 0.00001 0.00015 0.00004 0.00018 1.92348 A3 1.79556 -0.00000 0.00008 -0.00008 0.00000 1.79556 A4 1.79255 -0.00001 0.00007 -0.00007 0.00001 1.79256 A5 1.90855 -0.00000 0.00001 -0.00001 -0.00000 1.90855 A6 2.11661 -0.00000 0.00011 -0.00006 0.00005 2.11667 A7 2.25797 0.00000 -0.00012 0.00007 -0.00005 2.25792 A8 1.96755 -0.00000 -0.00005 0.00002 -0.00002 1.96752 A9 2.00307 0.00001 -0.00010 0.00010 -0.00000 2.00307 A10 2.15433 -0.00000 0.00003 -0.00003 0.00001 2.15433 A11 2.12576 -0.00001 0.00007 -0.00007 -0.00000 2.12576 A12 1.92504 0.00000 -0.00005 0.00005 0.00000 1.92504 A13 2.21299 -0.00001 -0.00004 -0.00005 -0.00009 2.21290 A14 2.14516 0.00001 0.00009 -0.00001 0.00008 2.14524 A15 1.96794 0.00000 0.00003 -0.00002 0.00001 1.96796 A16 1.87887 0.00000 0.00000 0.00004 0.00004 1.87890 A17 1.89970 -0.00000 -0.00012 0.00005 -0.00007 1.89963 A18 1.92752 -0.00000 -0.00008 0.00007 -0.00001 1.92751 A19 1.87993 -0.00000 0.00009 -0.00010 -0.00001 1.87992 A20 1.90934 0.00000 0.00007 -0.00004 0.00004 1.90938 A21 1.82849 -0.00000 0.00012 0.00000 0.00012 1.82861 A22 1.95830 -0.00000 0.00001 -0.00002 -0.00001 1.95829 A23 1.94736 -0.00000 0.00023 -0.00018 0.00006 1.94742 A24 1.95083 0.00001 -0.00007 0.00009 0.00002 1.95085 A25 1.92129 0.00002 0.00004 0.00014 0.00018 1.92147 A26 1.85924 -0.00002 -0.00032 -0.00003 -0.00035 1.85889 A27 2.09740 -0.00004 0.00004 -0.00013 -0.00008 2.09731 A28 2.13935 0.00002 -0.00011 0.00009 -0.00002 2.13933 A29 2.04587 0.00002 0.00007 0.00004 0.00011 2.04598 A30 2.07207 -0.00002 -0.00015 0.00005 -0.00011 2.07196 A31 2.14491 0.00001 0.00021 -0.00007 0.00014 2.14505 A32 2.06509 0.00001 -0.00006 0.00002 -0.00004 2.06505 A33 2.05613 0.00000 0.00002 -0.00000 0.00002 2.05615 A34 2.08513 -0.00002 -0.00011 0.00003 -0.00008 2.08504 A35 2.14118 0.00002 0.00009 -0.00003 0.00006 2.14124 A36 2.07180 -0.00000 0.00016 -0.00014 0.00003 2.07182 A37 2.07009 0.00001 -0.00005 0.00010 0.00004 2.07013 A38 2.14038 -0.00001 -0.00011 0.00004 -0.00008 2.14030 A39 2.06446 0.00000 -0.00030 0.00029 -0.00001 2.06445 A40 2.03966 0.00003 -0.00012 0.00021 0.00009 2.03975 A41 2.07431 -0.00001 0.00000 -0.00001 -0.00001 2.07431 A42 2.16848 -0.00001 0.00012 -0.00020 -0.00008 2.16840 A43 2.24031 -0.00003 0.00011 -0.00013 -0.00003 2.24028 A44 2.03713 0.00002 -0.00005 0.00008 0.00003 2.03716 A45 2.00575 0.00001 -0.00006 0.00006 -0.00001 2.00574 A46 1.95897 0.00001 0.00006 -0.00002 0.00004 1.95901 A47 2.19581 -0.00002 -0.00000 -0.00003 -0.00003 2.19578 A48 2.12738 0.00001 -0.00006 0.00005 -0.00001 2.12737 A49 1.95614 -0.00001 -0.00002 -0.00003 -0.00005 1.95609 A50 2.09687 0.00001 -0.00003 0.00003 0.00000 2.09687 A51 2.23015 0.00000 0.00005 0.00000 0.00005 2.23020 A52 1.99095 0.00001 -0.00003 0.00004 0.00001 1.99096 A53 2.10845 -0.00000 -0.00004 0.00000 -0.00003 2.10842 A54 2.18372 -0.00001 0.00006 -0.00004 0.00002 2.18375 A55 2.11906 0.00001 -0.00001 0.00003 0.00002 2.11908 A56 2.08626 0.00000 0.00001 0.00000 0.00001 2.08627 A57 2.07787 -0.00001 0.00000 -0.00004 -0.00003 2.07784 A58 2.10655 0.00000 -0.00001 0.00003 0.00002 2.10657 A59 2.10955 -0.00000 -0.00002 0.00000 -0.00001 2.10954 A60 2.06707 -0.00000 0.00002 -0.00003 -0.00001 2.06706 A61 2.09043 0.00000 0.00002 -0.00001 0.00001 2.09044 A62 2.09779 -0.00000 0.00001 -0.00000 0.00001 2.09780 A63 2.09497 -0.00000 -0.00004 0.00001 -0.00002 2.09495 A64 2.09438 -0.00001 -0.00003 -0.00000 -0.00003 2.09435 A65 2.09373 0.00000 0.00003 -0.00001 0.00002 2.09375 A66 2.09508 0.00000 -0.00000 0.00001 0.00001 2.09508 A67 2.09082 0.00001 0.00002 0.00001 0.00003 2.09084 A68 2.09397 -0.00000 -0.00004 0.00002 -0.00002 2.09395 A69 2.09840 -0.00000 0.00002 -0.00002 -0.00000 2.09840 A70 2.10633 0.00000 -0.00001 0.00001 0.00000 2.10633 A71 2.08379 -0.00000 0.00000 -0.00001 -0.00001 2.08378 A72 2.09307 0.00000 0.00001 0.00000 0.00001 2.09307 A73 3.14162 -0.00000 0.00005 -0.00008 -0.00003 3.14159 A74 3.14141 0.00001 0.00013 0.00003 0.00015 3.14156 D1 -0.00730 -0.00000 0.00013 0.00001 0.00014 -0.00716 D2 3.08598 -0.00000 0.00011 -0.00001 0.00010 3.08608 D3 0.00123 0.00000 -0.00006 -0.00007 -0.00013 0.00111 D4 3.13505 0.00000 0.00006 0.00001 0.00007 3.13513 D5 -2.80385 -0.00000 0.00091 -0.00031 0.00061 -2.80325 D6 -0.68397 0.00000 0.00091 -0.00021 0.00070 -0.68327 D7 1.40096 -0.00002 0.00067 -0.00039 0.00029 1.40125 D8 0.00248 -0.00000 0.00002 -0.00004 -0.00002 0.00246 D9 3.13676 0.00000 -0.00006 0.00008 0.00002 3.13678 D10 -0.00264 -0.00000 0.00001 -0.00005 -0.00003 -0.00267 D11 3.14138 -0.00000 -0.00009 0.00006 -0.00002 3.14135 D12 -0.00048 -0.00000 0.00004 -0.00013 -0.00008 -0.00056 D13 -3.13233 -0.00000 0.00008 -0.00013 -0.00005 -3.13238 D14 -0.00127 0.00000 -0.00004 0.00010 0.00007 -0.00120 D15 -3.13568 0.00000 0.00004 -0.00002 0.00002 -3.13565 D16 0.00208 0.00000 -0.00004 0.00011 0.00007 0.00215 D17 3.14136 0.00000 0.00006 0.00001 0.00006 3.14142 D18 3.13291 0.00000 -0.00008 0.00012 0.00004 3.13294 D19 -0.01100 0.00000 0.00002 0.00001 0.00003 -0.01097 D20 1.76031 0.00000 -0.00059 0.00015 -0.00044 1.75987 D21 -0.37009 0.00000 -0.00051 0.00005 -0.00047 -0.37056 D22 -2.43798 -0.00000 -0.00054 0.00004 -0.00049 -2.43847 D23 -1.36940 0.00000 -0.00055 0.00015 -0.00040 -1.36980 D24 2.78338 0.00000 -0.00047 0.00004 -0.00042 2.78296 D25 0.71550 -0.00000 -0.00049 0.00004 -0.00045 0.71504 D26 0.01168 0.00000 -0.00018 0.00006 -0.00012 0.01156 D27 -3.08378 0.00000 -0.00016 0.00008 -0.00008 -3.08386 D28 -0.01093 0.00000 0.00014 -0.00011 0.00002 -0.01091 D29 3.14150 0.00000 -0.00005 0.00002 -0.00002 3.14147 D30 1.14019 -0.00001 -0.00022 0.00004 -0.00018 1.14001 D31 -0.98460 -0.00000 -0.00026 0.00002 -0.00025 -0.98485 D32 -3.04715 0.00000 0.00015 -0.00009 0.00005 -3.04710 D33 -3.04025 -0.00000 -0.00025 0.00012 -0.00012 -3.04038 D34 1.11815 -0.00000 -0.00030 0.00010 -0.00019 1.11795 D35 -0.94441 0.00000 0.00012 -0.00001 0.00011 -0.94430 D36 -0.95612 -0.00000 -0.00015 0.00006 -0.00009 -0.95621 D37 -3.08090 0.00000 -0.00020 0.00003 -0.00016 -3.08107 D38 1.13973 0.00000 0.00022 -0.00008 0.00014 1.13987 D39 -0.02746 -0.00000 0.00034 -0.00008 0.00026 -0.02719 D40 -3.13163 -0.00001 0.00032 -0.00020 0.00012 -3.13151 D41 2.02070 -0.00001 0.00045 -0.00003 0.00042 2.02112 D42 -1.08347 -0.00001 0.00043 -0.00015 0.00028 -1.08319 D43 -2.16323 0.00001 0.00026 0.00017 0.00043 -2.16280 D44 1.01578 0.00001 0.00024 0.00005 0.00029 1.01607 D45 0.09471 0.00000 -0.00113 -0.00013 -0.00127 0.09344 D46 -3.04488 0.00000 -0.00099 0.00009 -0.00090 -3.04578 D47 -1.92764 -0.00001 -0.00144 -0.00012 -0.00156 -1.92920 D48 1.21596 -0.00000 -0.00130 0.00010 -0.00119 1.21476 D49 2.23736 -0.00001 -0.00119 -0.00029 -0.00148 2.23588 D50 -0.90223 -0.00001 -0.00105 -0.00006 -0.00111 -0.90334 D51 -3.12220 0.00000 -0.00004 -0.00002 -0.00006 -3.12226 D52 -0.03223 -0.00000 -0.00016 -0.00017 -0.00033 -0.03255 D53 -0.01606 0.00000 -0.00002 0.00009 0.00007 -0.01600 D54 3.07391 -0.00000 -0.00014 -0.00005 -0.00019 3.07371 D55 0.05993 -0.00001 0.00004 -0.00004 -0.00001 0.05992 D56 -3.12359 -0.00000 0.00018 0.00003 0.00021 -3.12338 D57 -3.04529 -0.00001 0.00001 -0.00016 -0.00014 -3.04543 D58 0.05438 -0.00000 0.00015 -0.00008 0.00007 0.05445 D59 3.13859 0.00000 -0.00023 0.00024 0.00001 3.13860 D60 -0.04492 -0.00000 -0.00006 -0.00008 -0.00014 -0.04507 D61 0.04624 0.00001 -0.00013 0.00038 0.00025 0.04649 D62 -3.13728 0.00000 0.00004 0.00006 0.00010 -3.13718 D63 -3.11415 -0.00000 0.00021 -0.00029 -0.00008 -3.11423 D64 0.07245 -0.00000 0.00026 -0.00017 0.00009 0.07254 D65 0.07004 -0.00000 0.00003 0.00004 0.00007 0.07011 D66 -3.02655 0.00000 0.00008 0.00016 0.00024 -3.02631 D67 -0.03195 0.00000 0.00010 -0.00003 0.00007 -0.03188 D68 3.06272 -0.00000 0.00004 -0.00014 -0.00010 3.06262 D69 3.06894 0.00000 -0.00005 0.00013 0.00008 3.06902 D70 -0.02995 0.00000 -0.00019 0.00005 -0.00014 -0.03010 D71 0.06092 0.00001 0.00046 0.00013 0.00059 0.06152 D72 -3.13334 0.00001 0.00044 0.00011 0.00055 -3.13279 D73 -3.08265 0.00000 0.00032 -0.00008 0.00024 -3.08241 D74 0.00628 0.00000 0.00030 -0.00011 0.00019 0.00647 D75 0.00517 -0.00000 -0.00003 0.00012 0.00009 0.00526 D76 3.13538 -0.00000 0.00016 -0.00002 0.00014 3.13552 D77 -3.12792 -0.00000 -0.00016 0.00003 -0.00013 -3.12805 D78 0.00229 -0.00000 0.00003 -0.00011 -0.00008 0.00221 D79 -3.03169 -0.00001 -0.00126 -0.00033 -0.00159 -3.03328 D80 0.10856 -0.00001 -0.00122 -0.00034 -0.00156 0.10700 D81 0.12200 -0.00001 -0.00146 -0.00018 -0.00164 0.12035 D82 -3.02094 -0.00001 -0.00142 -0.00019 -0.00161 -3.02255 D83 -3.14104 0.00000 0.00003 0.00001 0.00004 -3.14100 D84 0.00841 0.00000 -0.00005 0.00002 -0.00003 0.00838 D85 0.00189 0.00000 -0.00002 0.00002 0.00001 0.00190 D86 -3.13184 0.00000 -0.00010 0.00003 -0.00006 -3.13191 D87 3.13997 -0.00000 -0.00002 -0.00001 -0.00003 3.13993 D88 0.00095 -0.00000 -0.00004 -0.00002 -0.00006 0.00089 D89 -0.00294 -0.00000 0.00002 -0.00002 -0.00000 -0.00294 D90 3.14123 -0.00000 0.00001 -0.00003 -0.00002 3.14120 D91 0.00016 0.00000 0.00000 0.00000 0.00001 0.00017 D92 -3.13929 -0.00000 -0.00001 -0.00002 -0.00002 -3.13931 D93 3.13408 0.00000 0.00008 -0.00001 0.00007 3.13416 D94 -0.00537 -0.00000 0.00007 -0.00003 0.00005 -0.00532 D95 -0.00121 -0.00000 0.00000 -0.00003 -0.00002 -0.00123 D96 3.14077 -0.00000 -0.00002 -0.00002 -0.00004 3.14074 D97 3.13824 -0.00000 0.00001 -0.00001 0.00000 3.13825 D98 -0.00296 -0.00000 -0.00001 0.00000 -0.00001 -0.00297 D99 0.00017 0.00000 0.00001 0.00002 0.00003 0.00020 D100 3.14147 0.00000 0.00001 0.00002 0.00003 3.14151 D101 3.14137 0.00000 0.00003 0.00001 0.00004 3.14142 D102 -0.00051 0.00000 0.00004 0.00001 0.00005 -0.00046 D103 0.00192 -0.00000 -0.00002 0.00000 -0.00002 0.00190 D104 3.14093 0.00000 -0.00000 0.00000 0.00000 3.14093 D105 -3.13938 0.00000 -0.00003 0.00000 -0.00002 -3.13940 D106 -0.00037 0.00000 -0.00001 0.00001 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010309 0.001800 NO RMS Displacement 0.001958 0.001200 NO Predicted change in Energy=-8.623463D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104626 5.341846 7.709963 2 9 0 -0.416205 7.453935 1.441995 3 9 0 2.933889 10.178436 4.787029 4 8 0 2.681874 5.920656 5.020829 5 1 0 1.748090 5.722284 4.877298 6 7 0 5.313279 6.040445 1.677708 7 7 0 4.959806 8.109704 2.517508 8 7 0 4.778113 7.165595 3.482703 9 7 0 1.865440 7.728267 8.745729 10 7 0 -0.023955 9.136127 15.990094 11 6 0 5.276892 7.386120 1.459497 12 6 0 4.993096 5.940540 2.956518 13 6 0 4.398864 7.532957 4.833216 14 6 0 2.876817 7.323826 5.111100 15 6 0 1.984818 8.113255 4.089804 16 6 0 1.148215 7.421623 3.204428 17 6 0 0.391001 8.147730 2.299684 18 6 0 0.387376 9.539889 2.268608 19 6 0 1.237952 10.228621 3.124148 20 6 0 2.013626 9.506023 3.985724 21 6 0 2.529027 7.838118 6.460947 22 6 0 2.165306 7.122588 7.581237 23 6 0 1.688415 5.506781 9.335380 24 6 0 1.606849 6.860211 9.727358 25 6 0 1.257684 7.332048 11.080113 26 6 0 1.109531 6.437683 12.151037 27 6 0 0.780048 6.897789 13.417526 28 6 0 0.592294 8.270590 13.632579 29 6 0 0.739281 9.173995 12.568740 30 6 0 1.069864 8.704595 11.307250 31 6 0 0.251554 8.749193 14.936179 32 1 0 5.494494 7.839873 0.504569 33 1 0 4.907969 5.032762 3.531750 34 1 0 1.100912 6.342055 3.163080 35 1 0 -0.311765 10.044006 1.605979 36 1 0 2.559221 8.912699 6.595505 37 1 0 1.512520 4.631055 9.941398 38 1 0 1.256298 5.374581 12.011015 39 1 0 0.669874 6.200894 14.238249 40 1 0 0.594169 10.233731 12.735168 41 1 0 1.183067 9.398983 10.485700 42 1 0 4.671665 8.573567 4.980301 43 1 0 4.953108 6.910323 5.536361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078342 0.000000 3 F 5.711727 5.462169 0.000000 4 O 2.810636 4.975650 4.271636 0.000000 5 H 2.880250 4.414078 4.612110 0.965352 0.000000 6 N 6.868158 5.905972 5.696696 4.256184 4.800955 7 N 6.540236 5.521617 3.678956 4.030822 4.645805 8 N 5.323845 5.588253 3.765587 2.882694 3.634430 9 N 2.612475 7.656741 4.776633 4.220059 4.359185 10 N 9.353502 14.650283 11.633740 11.746724 11.759622 11 C 7.301414 5.693528 4.935500 4.643791 5.186729 12 C 5.594366 5.817618 5.054787 3.098955 3.777180 13 C 4.282543 5.889950 3.024376 2.362788 3.210465 14 C 3.358365 4.931860 2.873513 1.419521 1.973227 15 C 4.560769 3.634626 2.377358 2.481972 2.528424 16 C 5.053715 2.356824 3.645995 2.811464 2.458881 17 C 6.330925 1.366954 4.095965 4.196735 3.790589 18 C 7.083844 2.383325 3.637982 5.092965 4.819845 19 C 6.757321 3.642081 2.375688 4.923502 4.862185 20 C 5.587361 4.072555 1.393238 3.791155 3.896420 21 C 2.823391 5.831969 2.905685 2.402907 2.755823 22 C 1.786420 6.668154 4.211476 2.875269 3.073468 23 C 1.685947 8.397998 6.638002 4.446752 4.463687 24 C 2.573539 8.549415 6.097419 4.918319 4.983765 25 C 4.004514 9.783152 7.107355 6.382418 6.427033 26 C 4.681263 10.864816 8.458732 7.319798 7.336678 27 C 6.062321 12.047973 9.480884 8.664655 8.674930 28 C 6.778058 12.259458 9.347015 9.167920 9.191554 29 C 6.336975 11.318048 8.147407 8.445641 8.490600 30 C 5.031827 10.054641 6.939746 7.061726 7.120284 31 C 8.201347 13.572641 10.594475 10.593452 10.610508 32 H 8.345601 5.997005 5.510448 5.656044 6.135184 33 H 5.041005 6.210956 5.652493 2.821562 3.502966 34 H 4.762562 2.549521 4.551355 2.475530 1.934294 35 H 8.075139 2.597357 4.546583 6.133929 5.798431 36 H 3.768244 6.126974 2.238985 3.383337 3.713342 37 H 2.415598 9.161248 7.704625 5.219430 5.185690 38 H 4.384037 10.900695 8.836137 7.154940 7.159098 39 H 6.739065 12.903247 10.501056 9.438618 9.434990 40 H 7.173891 11.674069 8.285546 9.081418 9.134047 41 H 5.001435 9.387730 6.012302 6.649060 6.729899 42 H 4.948209 6.297587 2.373357 3.316452 4.085060 43 H 3.911332 6.774132 3.913989 2.530557 3.481083 6 7 8 9 10 6 N 0.000000 7 N 2.260982 0.000000 8 N 2.193255 1.362335 0.000000 9 N 8.043212 6.965008 6.041499 0.000000 10 N 15.585689 14.401458 13.541702 7.617920 0.000000 11 C 1.363738 1.320418 2.095417 8.052593 15.565980 12 C 1.322064 2.213394 1.350499 6.818590 14.326782 13 C 3.608458 2.451488 1.450058 4.665206 12.108155 14 C 4.401317 3.418065 2.508315 3.794336 11.404009 15 C 4.603629 3.364919 3.011499 4.673340 12.111909 16 C 4.646105 3.933642 3.649541 5.595933 12.953253 17 C 5.390392 4.574152 4.648750 6.625814 13.732314 18 C 6.071227 4.797343 5.137108 6.886199 13.733586 19 C 6.020074 4.325507 4.695043 6.184472 12.973763 20 C 5.312709 3.575660 3.656915 5.083308 12.181685 21 C 5.819198 4.640383 3.792178 2.381732 9.950236 22 C 6.777346 5.867281 4.860720 1.346405 8.919421 23 C 8.489074 7.997537 6.822883 2.305217 7.771073 24 C 8.899804 8.048944 7.010414 1.335659 6.860114 25 C 10.320916 9.361018 8.375068 2.444525 5.385649 26 C 11.292472 10.508338 9.440783 3.719292 4.827499 27 C 12.613823 11.736673 10.712467 4.867592 3.503525 28 C 13.045312 11.943443 11.034585 5.079007 2.585884 29 C 12.221095 10.953211 10.144058 4.239549 3.505656 30 C 10.855060 9.630426 8.794496 2.854390 4.828218 31 C 14.448025 13.296615 12.416909 6.478317 1.156010 32 H 2.155699 2.100149 3.136421 9.005510 16.490453 33 H 2.148760 3.240208 2.137345 6.611226 14.013273 34 H 4.476755 4.293298 3.781823 5.802763 13.175904 35 H 6.904692 5.688749 6.141189 7.815299 14.415611 36 H 6.326089 4.799757 4.203022 2.551015 9.745821 37 H 9.204386 8.893758 7.668294 3.338697 7.696958 38 H 11.121137 10.550998 9.399097 4.070993 5.623286 39 H 13.392316 12.626276 11.553790 5.824948 3.487973 40 H 12.732677 11.312420 10.607873 4.879458 3.490179 41 H 10.291703 8.911682 8.182564 2.506876 5.641307 42 H 4.211353 2.522607 2.058281 4.771570 11.982523 43 H 3.971852 3.248389 2.076848 4.527998 11.790076 11 12 13 14 15 11 C 0.000000 12 C 2.100313 0.000000 13 C 3.489193 2.531975 0.000000 14 C 4.370177 3.321798 1.561276 0.000000 15 C 4.276095 3.880047 2.591722 1.569045 0.000000 16 C 4.482413 4.127733 3.637591 2.575466 1.400768 17 C 5.015764 5.146104 4.781181 3.842155 2.397075 18 C 5.403772 5.885677 5.166917 4.380412 2.811381 19 C 5.211900 5.702354 4.492091 3.882227 2.442350 20 C 4.639474 4.759115 3.209454 2.602605 1.396949 21 C 5.724471 4.685452 2.497784 1.485780 2.448302 22 C 6.872199 5.548122 3.564942 2.578434 3.633745 23 C 8.856558 7.197149 5.632176 4.749579 5.864949 24 C 9.061089 7.626057 5.674555 4.810156 5.787487 25 C 10.426563 9.048889 6.995077 6.184721 7.071310 26 C 11.514142 9.993419 8.097522 7.312269 8.279925 27 C 12.784933 11.318073 9.337540 8.577567 9.483418 28 C 13.073318 11.780257 9.615761 8.873049 9.645124 29 C 12.132671 10.997500 8.713432 7.975499 8.635328 30 C 10.789610 9.631535 7.373472 6.600293 7.299202 31 C 14.447593 13.186471 10.988598 10.269170 11.002385 32 H 1.079412 3.141803 4.475688 5.323407 5.024587 33 H 3.157314 1.078053 2.864258 3.445127 4.283184 34 H 4.629371 3.918287 3.883824 2.812915 2.185694 35 H 6.190226 6.841340 6.237824 5.463726 3.895058 36 H 6.007891 5.291474 2.897178 2.197462 2.692134 37 H 9.680058 7.913135 6.545651 5.695973 6.825682 38 H 11.469350 9.811620 8.127430 7.350814 8.412887 39 H 13.635464 12.084514 10.204627 9.457084 10.410434 40 H 12.537047 11.550067 9.176641 8.473750 9.009586 41 H 10.113524 9.119525 6.765648 6.005114 6.572928 42 H 3.764624 3.336443 1.085783 2.190991 2.867755 43 H 4.117285 2.756387 1.090537 2.159356 3.514301 16 17 18 19 20 16 C 0.000000 17 C 1.385339 0.000000 18 C 2.437557 1.392511 0.000000 19 C 2.809579 2.393151 1.389165 0.000000 20 C 2.388323 2.705662 2.365233 1.366064 0.000000 21 C 3.561604 4.688616 5.005836 4.302976 3.028906 22 C 4.503372 5.665146 6.101508 5.511177 4.316420 23 C 6.445698 7.626199 8.240020 7.815248 6.687191 24 C 6.563090 7.635859 8.018774 7.421904 6.334994 25 C 7.876955 8.860722 9.125492 8.466871 7.458416 26 C 9.000637 10.024456 10.383044 9.791447 8.769518 27 C 10.233148 11.194647 11.464434 10.828562 9.863238 28 C 10.477410 11.335348 11.436474 10.708776 9.828951 29 C 9.535638 10.326085 10.312635 9.516367 8.683453 30 C 8.204138 9.050259 9.102777 8.325507 7.425477 31 C 11.840626 12.651569 12.692950 11.945115 11.117110 32 H 5.133645 5.418750 5.664322 5.539536 5.197205 33 H 4.466492 5.623522 6.507340 6.374332 5.347277 34 H 1.081395 2.123650 3.396375 3.889176 3.394184 35 H 3.400510 2.137983 1.087202 2.177278 3.370468 36 H 3.964045 4.872416 4.881835 3.940523 2.731421 37 H 7.301147 8.486495 9.177925 8.825136 7.712747 38 H 9.042015 10.136520 10.631054 10.126127 9.058016 39 H 11.111445 12.099474 12.429843 11.835056 10.855589 40 H 9.952383 10.643872 10.491570 9.632559 8.893660 41 H 7.545070 8.318885 8.256729 7.408357 6.553699 42 H 4.110402 5.068642 5.161607 4.239681 2.987278 43 H 4.491832 5.728880 6.199898 5.534641 4.216952 21 22 23 24 25 21 C 0.000000 22 C 1.378161 0.000000 23 C 3.795277 2.432134 0.000000 24 C 3.532161 2.233059 1.411408 0.000000 25 C 4.817584 3.620743 2.561488 1.474615 0.000000 26 C 6.029372 4.739919 3.021524 2.509995 1.403110 27 C 7.234441 6.002644 4.407260 3.781844 2.424916 28 C 7.441120 6.356965 5.225517 4.274252 2.799765 29 C 6.503299 5.578262 4.980354 3.765597 2.424360 30 C 5.134841 4.193555 3.807477 2.487199 1.403834 31 C 8.823066 7.771966 6.629234 5.704111 4.229638 32 H 6.653754 7.853485 9.895089 10.056509 11.403972 33 H 4.702083 5.318639 6.653747 7.254139 8.694198 34 H 3.892768 4.611104 6.256207 6.604105 7.980230 35 H 6.042081 7.097483 9.183179 8.931653 9.978832 36 H 1.083393 2.081186 4.457072 3.863706 4.929925 37 H 4.840670 3.493454 1.079395 2.241394 2.942274 38 H 6.204201 4.848170 2.713526 2.746829 2.167547 39 H 8.162315 6.884885 5.055427 4.654112 3.405709 40 H 6.989169 6.221791 5.924524 4.631746 3.405763 41 H 4.521786 3.818727 4.089969 2.683288 2.152003 42 H 2.706306 3.892563 6.105053 5.904510 7.099601 43 H 2.755328 3.463873 5.201990 5.363248 6.675867 26 27 28 29 30 26 C 0.000000 27 C 1.387173 0.000000 28 C 2.412891 1.402170 0.000000 29 C 2.792662 2.429652 1.403388 0.000000 30 C 2.419182 2.793171 2.413211 1.385995 0.000000 31 C 3.719706 2.452205 1.429874 2.454200 3.720316 32 H 12.523349 13.778896 14.020047 13.035957 11.705683 33 H 9.523342 10.874126 11.451433 10.779377 9.416570 34 H 8.988470 10.274505 10.657783 9.829400 8.479980 35 H 11.234941 12.272056 12.190218 11.047341 9.890277 36 H 6.252299 7.332481 7.334951 6.249800 4.945910 37 H 2.882501 4.214032 5.264774 5.304633 4.319169 38 H 1.082282 2.127264 3.384854 3.874779 3.408671 39 H 2.146117 1.082307 2.157892 3.410485 3.875470 40 H 3.875150 3.410084 2.158535 1.082496 2.145576 41 H 3.398243 3.874790 3.394868 2.141641 1.081635 42 H 8.286752 9.441381 9.570526 8.567880 7.281511 43 H 7.664882 8.917810 9.296008 8.504993 7.183463 31 32 33 34 35 31 C 0.000000 32 H 15.381374 0.000000 33 H 12.866820 4.169857 0.000000 34 H 12.046642 5.349271 4.042752 0.000000 35 H 13.404778 6.307451 7.487775 4.257307 0.000000 36 H 8.655571 6.845895 5.473309 4.529505 5.866667 37 H 6.595221 10.733423 7.264574 7.003037 10.104813 38 H 4.577565 12.507529 9.238478 8.902028 11.512042 39 H 2.675057 14.648454 11.573898 11.084452 13.240369 40 H 2.676880 13.391464 11.417612 10.345376 11.167612 41 H 4.593115 10.983725 9.016441 7.935510 9.027736 42 H 10.894389 4.609505 3.832942 4.586089 6.195386 43 H 10.669706 5.145493 2.746951 4.560132 7.279200 36 37 38 39 40 36 H 0.000000 37 H 5.533810 0.000000 38 H 6.598760 2.214000 0.000000 39 H 8.326767 4.651599 2.446887 0.000000 40 H 6.580427 6.327598 4.957233 4.304505 0.000000 41 H 4.154984 4.810192 4.304389 4.957093 2.470569 42 H 2.680730 7.080684 8.445661 10.361154 8.917403 43 H 3.295753 6.036312 7.612231 9.724826 9.048106 41 42 43 41 H 0.000000 42 H 6.569706 0.000000 43 H 6.700940 1.776174 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): 0.3066081 0.0580375 0.0548434 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 2788.4791126983 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.61D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.001670 -0.001035 0.000660 Rot= 1.000000 0.000018 -0.000007 -0.000067 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1984. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3346 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1984. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2333 1654. Error on total polarization charges = 0.02198 SCF Done: E(RB3LYP) = -1755.12775220 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 -0.000004135 -0.000001567 -0.000011369 2 9 -0.000008498 -0.000000740 -0.000003572 3 9 0.000003973 0.000012782 0.000001299 4 8 0.000008960 0.000025315 -0.000023706 5 1 -0.000002728 0.000001449 0.000008445 6 7 -0.000004439 0.000004268 0.000008568 7 7 0.000002211 0.000014050 0.000010446 8 7 -0.000012342 0.000004329 -0.000001624 9 7 -0.000008923 -0.000004894 0.000007718 10 7 0.000000418 -0.000003505 0.000000822 11 6 -0.000003221 -0.000017619 0.000002222 12 6 0.000007724 -0.000005801 -0.000013347 13 6 -0.000000409 0.000000076 -0.000013255 14 6 0.000030918 -0.000047059 0.000009397 15 6 -0.000013526 0.000037929 -0.000012854 16 6 -0.000016674 -0.000013736 -0.000007118 17 6 0.000015028 -0.000001782 0.000017954 18 6 -0.000001103 0.000014353 -0.000002904 19 6 0.000002515 -0.000007660 -0.000005297 20 6 -0.000014382 -0.000015567 0.000005730 21 6 -0.000009868 0.000022980 0.000011066 22 6 0.000001474 -0.000004302 -0.000003323 23 6 0.000006368 0.000001130 0.000023216 24 6 0.000000372 0.000000781 -0.000025719 25 6 0.000000535 -0.000010296 0.000001998 26 6 -0.000003170 0.000001102 0.000006905 27 6 0.000003277 -0.000009983 -0.000005757 28 6 -0.000002249 0.000005356 0.000008262 29 6 0.000002237 -0.000004587 -0.000003706 30 6 0.000001941 0.000008353 0.000008020 31 6 0.000006326 -0.000002383 -0.000004423 32 1 -0.000002655 0.000003469 0.000002970 33 1 -0.000001238 0.000000030 -0.000004800 34 1 0.000006627 0.000004144 0.000003201 35 1 0.000003250 0.000001881 0.000004479 36 1 0.000002684 -0.000005469 -0.000000310 37 1 0.000002972 0.000002788 -0.000001035 38 1 0.000000281 0.000000086 0.000000882 39 1 0.000001264 -0.000001481 -0.000001011 40 1 0.000002012 -0.000001614 0.000000248 41 1 0.000001334 -0.000002506 0.000001370 42 1 -0.000002892 -0.000003440 -0.000000294 43 1 -0.000002247 -0.000000660 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047059 RMS 0.000010105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025469 RMS 0.000005462 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= -8.57D-08 DEPred=-8.62D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 4.99D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00177 0.00400 0.00772 0.00897 0.01082 Eigenvalues --- 0.01113 0.01455 0.01513 0.01614 0.01733 Eigenvalues --- 0.01756 0.01777 0.01968 0.02040 0.02051 Eigenvalues --- 0.02070 0.02102 0.02113 0.02122 0.02155 Eigenvalues --- 0.02157 0.02179 0.02188 0.02190 0.02195 Eigenvalues --- 0.02216 0.02274 0.02293 0.02358 0.02411 Eigenvalues --- 0.02465 0.02479 0.02509 0.03472 0.03907 Eigenvalues --- 0.04393 0.04850 0.05453 0.06680 0.07150 Eigenvalues --- 0.07804 0.08624 0.09456 0.12408 0.13031 Eigenvalues --- 0.15702 0.15765 0.15954 0.15999 0.16000 Eigenvalues --- 0.16002 0.16008 0.16020 0.16047 0.16138 Eigenvalues --- 0.16235 0.17474 0.19378 0.21168 0.22042 Eigenvalues --- 0.22224 0.22756 0.23026 0.23501 0.23734 Eigenvalues --- 0.23863 0.23948 0.24510 0.24852 0.24931 Eigenvalues --- 0.24995 0.25097 0.25368 0.25715 0.25825 Eigenvalues --- 0.26553 0.26970 0.28219 0.31139 0.32869 Eigenvalues --- 0.33570 0.34614 0.35099 0.35155 0.35251 Eigenvalues --- 0.35453 0.35528 0.35544 0.35633 0.35701 Eigenvalues --- 0.35867 0.36047 0.36087 0.36389 0.37745 Eigenvalues --- 0.39101 0.39935 0.41240 0.41344 0.41527 Eigenvalues --- 0.42200 0.43425 0.44068 0.44876 0.45331 Eigenvalues --- 0.45423 0.45990 0.46415 0.46968 0.47826 Eigenvalues --- 0.48413 0.48949 0.50376 0.50982 0.52021 Eigenvalues --- 0.52857 0.53706 0.54216 0.54253 0.55132 Eigenvalues --- 0.59682 0.63655 1.30822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.41974225D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58188 -0.44333 -0.20509 -0.05707 0.12360 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085870 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37584 0.00000 -0.00010 0.00004 -0.00006 3.37578 R2 3.18598 0.00001 0.00008 -0.00001 0.00008 3.18605 R3 2.58317 0.00001 0.00002 0.00001 0.00003 2.58320 R4 2.63284 0.00001 -0.00010 0.00002 -0.00008 2.63276 R5 1.82425 0.00000 0.00001 -0.00000 0.00000 1.82425 R6 2.68251 -0.00003 -0.00017 0.00001 -0.00016 2.68234 R7 2.57709 -0.00001 -0.00004 0.00001 -0.00003 2.57706 R8 2.49834 -0.00002 0.00001 -0.00001 -0.00001 2.49833 R9 2.57444 -0.00001 -0.00002 0.00000 -0.00001 2.57443 R10 2.49523 0.00000 0.00002 -0.00000 0.00002 2.49525 R11 2.55207 0.00001 0.00000 0.00001 0.00001 2.55208 R12 2.74021 -0.00001 -0.00000 -0.00001 -0.00002 2.74020 R13 2.54434 0.00000 0.00003 -0.00002 0.00001 2.54435 R14 2.52403 -0.00001 -0.00000 0.00000 -0.00000 2.52403 R15 2.18454 -0.00000 -0.00002 0.00001 -0.00001 2.18454 R16 2.03979 -0.00000 0.00001 -0.00001 0.00000 2.03979 R17 2.03722 -0.00000 0.00001 -0.00001 0.00000 2.03723 R18 2.95038 -0.00001 -0.00000 -0.00005 -0.00005 2.95033 R19 2.05183 -0.00000 -0.00000 -0.00001 -0.00001 2.05182 R20 2.06082 0.00000 0.00001 -0.00000 0.00001 2.06082 R21 2.96507 0.00002 0.00019 0.00002 0.00020 2.96527 R22 2.80772 0.00002 -0.00005 0.00005 -0.00001 2.80771 R23 2.64707 0.00000 0.00006 -0.00002 0.00004 2.64711 R24 2.63985 -0.00001 -0.00006 -0.00000 -0.00006 2.63979 R25 2.61791 -0.00001 -0.00002 -0.00001 -0.00003 2.61788 R26 2.04354 -0.00000 0.00000 -0.00001 -0.00001 2.04353 R27 2.63146 0.00001 -0.00003 0.00004 0.00000 2.63147 R28 2.62514 -0.00001 -0.00003 -0.00000 -0.00004 2.62510 R29 2.05451 -0.00000 0.00001 -0.00002 -0.00001 2.05451 R30 2.58149 -0.00000 0.00009 -0.00003 0.00005 2.58154 R31 2.60435 0.00000 0.00004 0.00001 0.00005 2.60439 R32 2.04732 -0.00001 -0.00000 -0.00001 -0.00001 2.04731 R33 2.66717 -0.00001 0.00000 -0.00003 -0.00003 2.66714 R34 2.03976 -0.00000 0.00001 -0.00001 -0.00001 2.03975 R35 2.78662 0.00001 -0.00000 0.00002 0.00002 2.78664 R36 2.65149 0.00000 0.00000 0.00001 0.00001 2.65150 R37 2.65286 0.00001 0.00000 0.00001 0.00001 2.65287 R38 2.62138 -0.00001 -0.00002 0.00000 -0.00002 2.62136 R39 2.04522 -0.00000 0.00003 -0.00002 0.00001 2.04522 R40 2.64972 0.00001 0.00000 0.00001 0.00001 2.64973 R41 2.04526 -0.00000 0.00002 -0.00002 0.00001 2.04527 R42 2.65202 -0.00000 -0.00002 0.00001 -0.00001 2.65201 R43 2.70207 -0.00001 0.00003 -0.00003 -0.00000 2.70207 R44 2.61915 -0.00001 0.00000 -0.00001 -0.00000 2.61915 R45 2.04562 -0.00000 0.00002 -0.00001 0.00001 2.04563 R46 2.04399 -0.00000 0.00001 -0.00001 -0.00000 2.04399 A1 1.55113 -0.00000 0.00001 -0.00000 0.00001 1.55115 A2 1.92348 -0.00000 0.00011 -0.00006 0.00005 1.92353 A3 1.79556 -0.00000 0.00001 0.00001 0.00001 1.79558 A4 1.79256 -0.00001 0.00000 -0.00002 -0.00001 1.79254 A5 1.90855 0.00000 -0.00000 0.00002 0.00001 1.90856 A6 2.11667 -0.00001 0.00002 -0.00003 -0.00001 2.11666 A7 2.25792 0.00000 -0.00002 0.00001 -0.00000 2.25792 A8 1.96752 0.00000 -0.00002 0.00001 -0.00001 1.96752 A9 2.00307 0.00001 -0.00000 0.00001 0.00000 2.00307 A10 2.15433 -0.00000 0.00001 0.00001 0.00002 2.15436 A11 2.12576 -0.00001 -0.00001 -0.00002 -0.00003 2.12573 A12 1.92504 -0.00000 -0.00000 -0.00001 -0.00002 1.92502 A13 2.21290 -0.00000 -0.00007 0.00003 -0.00004 2.21286 A14 2.14524 0.00000 0.00007 -0.00001 0.00006 2.14530 A15 1.96796 -0.00000 0.00002 -0.00002 -0.00000 1.96795 A16 1.87890 0.00000 0.00003 0.00000 0.00003 1.87894 A17 1.89963 0.00000 -0.00005 0.00003 -0.00002 1.89961 A18 1.92751 0.00000 -0.00003 0.00002 -0.00001 1.92750 A19 1.87992 -0.00000 -0.00001 -0.00002 -0.00003 1.87989 A20 1.90938 0.00000 0.00004 -0.00002 0.00003 1.90941 A21 1.82861 -0.00001 0.00006 -0.00006 -0.00000 1.82861 A22 1.95829 -0.00000 -0.00003 -0.00006 -0.00008 1.95821 A23 1.94742 0.00001 0.00007 0.00012 0.00018 1.94760 A24 1.95085 0.00001 -0.00002 0.00003 0.00001 1.95086 A25 1.92147 0.00001 0.00012 0.00003 0.00015 1.92163 A26 1.85889 -0.00001 -0.00019 -0.00005 -0.00024 1.85865 A27 2.09731 -0.00002 -0.00006 -0.00006 -0.00012 2.09719 A28 2.13933 0.00002 -0.00003 0.00006 0.00003 2.13935 A29 2.04598 0.00001 0.00009 0.00000 0.00009 2.04607 A30 2.07196 -0.00001 -0.00010 0.00003 -0.00007 2.07189 A31 2.14505 -0.00000 0.00007 -0.00007 0.00000 2.14506 A32 2.06505 0.00001 0.00002 0.00004 0.00006 2.06510 A33 2.05615 0.00000 0.00002 -0.00000 0.00002 2.05617 A34 2.08504 -0.00000 -0.00009 0.00003 -0.00005 2.08499 A35 2.14124 0.00000 0.00007 -0.00003 0.00003 2.14127 A36 2.07182 -0.00000 0.00000 -0.00001 -0.00000 2.07182 A37 2.07013 0.00000 0.00006 -0.00002 0.00004 2.07017 A38 2.14030 -0.00000 -0.00007 0.00003 -0.00004 2.14026 A39 2.06445 0.00000 0.00000 0.00003 0.00003 2.06447 A40 2.03975 0.00001 0.00006 0.00002 0.00008 2.03983 A41 2.07431 -0.00001 0.00000 -0.00002 -0.00001 2.07430 A42 2.16840 -0.00000 -0.00006 -0.00001 -0.00007 2.16833 A43 2.24028 -0.00000 -0.00004 0.00007 0.00003 2.24031 A44 2.03716 -0.00000 0.00003 -0.00004 -0.00001 2.03715 A45 2.00574 0.00000 0.00001 -0.00003 -0.00002 2.00572 A46 1.95901 -0.00000 0.00003 -0.00002 0.00000 1.95901 A47 2.19578 0.00001 -0.00003 0.00006 0.00003 2.19581 A48 2.12737 -0.00000 -0.00001 -0.00003 -0.00004 2.12733 A49 1.95609 -0.00000 -0.00005 0.00001 -0.00004 1.95605 A50 2.09687 0.00000 0.00002 -0.00001 0.00001 2.09689 A51 2.23020 0.00000 0.00003 0.00000 0.00003 2.23022 A52 1.99096 0.00001 0.00003 0.00000 0.00003 1.99099 A53 2.10842 0.00000 -0.00003 0.00001 -0.00001 2.10841 A54 2.18375 -0.00001 -0.00000 -0.00001 -0.00002 2.18373 A55 2.11908 0.00000 0.00002 0.00001 0.00003 2.11910 A56 2.08627 -0.00000 0.00001 -0.00001 -0.00000 2.08627 A57 2.07784 -0.00000 -0.00002 -0.00000 -0.00003 2.07781 A58 2.10657 0.00000 0.00002 0.00000 0.00002 2.10658 A59 2.10954 0.00000 -0.00001 0.00001 -0.00000 2.10953 A60 2.06706 -0.00000 -0.00000 -0.00001 -0.00001 2.06704 A61 2.09044 0.00000 0.00002 -0.00001 0.00001 2.09045 A62 2.09780 -0.00000 0.00001 -0.00000 0.00000 2.09780 A63 2.09495 -0.00000 -0.00002 0.00001 -0.00001 2.09494 A64 2.09435 -0.00000 -0.00003 0.00001 -0.00002 2.09433 A65 2.09375 0.00000 0.00002 -0.00001 0.00001 2.09376 A66 2.09508 0.00000 0.00001 -0.00000 0.00001 2.09509 A67 2.09084 0.00000 0.00003 -0.00001 0.00002 2.09086 A68 2.09395 0.00000 -0.00002 0.00002 -0.00001 2.09394 A69 2.09840 -0.00000 -0.00000 -0.00001 -0.00001 2.09839 A70 2.10633 0.00000 -0.00000 0.00001 0.00001 2.10634 A71 2.08378 -0.00000 -0.00001 0.00000 -0.00001 2.08377 A72 2.09307 0.00000 0.00001 -0.00001 0.00001 2.09308 A73 3.14159 -0.00000 -0.00003 0.00001 -0.00002 3.14157 A74 3.14156 -0.00000 0.00031 -0.00046 -0.00015 3.14141 D1 -0.00716 -0.00000 0.00006 -0.00021 -0.00015 -0.00731 D2 3.08608 -0.00000 -0.00002 -0.00020 -0.00022 3.08586 D3 0.00111 0.00001 -0.00006 0.00026 0.00020 0.00131 D4 3.13513 0.00000 0.00005 0.00008 0.00013 3.13525 D5 -2.80325 -0.00000 -0.00022 -0.00009 -0.00031 -2.80356 D6 -0.68327 -0.00000 -0.00023 -0.00013 -0.00035 -0.68363 D7 1.40125 -0.00001 -0.00044 -0.00015 -0.00059 1.40066 D8 0.00246 0.00000 -0.00000 0.00006 0.00006 0.00252 D9 3.13678 -0.00000 0.00001 -0.00005 -0.00004 3.13674 D10 -0.00267 0.00000 -0.00002 0.00007 0.00005 -0.00263 D11 3.14135 -0.00000 -0.00005 -0.00002 -0.00006 3.14129 D12 -0.00056 0.00000 -0.00003 0.00019 0.00015 -0.00041 D13 -3.13238 0.00000 -0.00005 0.00008 0.00003 -3.13235 D14 -0.00120 -0.00000 0.00002 -0.00015 -0.00013 -0.00133 D15 -3.13565 -0.00000 0.00002 -0.00005 -0.00003 -3.13569 D16 0.00215 -0.00000 0.00004 -0.00017 -0.00013 0.00202 D17 3.14142 -0.00000 0.00006 -0.00009 -0.00003 3.14140 D18 3.13294 -0.00000 0.00006 -0.00005 0.00000 3.13295 D19 -0.01097 0.00000 0.00008 0.00003 0.00011 -0.01086 D20 1.75987 0.00000 -0.00006 0.00013 0.00008 1.75995 D21 -0.37056 0.00000 -0.00005 0.00012 0.00007 -0.37049 D22 -2.43847 -0.00000 -0.00009 0.00012 0.00003 -2.43845 D23 -1.36980 0.00000 -0.00008 0.00001 -0.00007 -1.36987 D24 2.78296 0.00000 -0.00007 -0.00000 -0.00008 2.78288 D25 0.71504 -0.00000 -0.00011 -0.00001 -0.00012 0.71492 D26 0.01156 0.00000 -0.00005 0.00010 0.00005 0.01160 D27 -3.08386 0.00000 0.00003 0.00008 0.00012 -3.08374 D28 -0.01091 0.00000 0.00001 0.00010 0.00011 -0.01080 D29 3.14147 0.00000 -0.00001 0.00003 0.00001 3.14148 D30 1.14001 -0.00001 -0.00037 0.00000 -0.00037 1.13964 D31 -0.98485 -0.00000 -0.00036 0.00010 -0.00027 -0.98511 D32 -3.04710 0.00000 -0.00019 0.00012 -0.00007 -3.04717 D33 -3.04038 -0.00000 -0.00034 0.00000 -0.00033 -3.04071 D34 1.11795 0.00000 -0.00033 0.00010 -0.00024 1.11771 D35 -0.94430 0.00000 -0.00016 0.00012 -0.00004 -0.94434 D36 -0.95621 -0.00000 -0.00031 -0.00001 -0.00032 -0.95653 D37 -3.08107 0.00000 -0.00030 0.00008 -0.00023 -3.08129 D38 1.13987 0.00000 -0.00013 0.00010 -0.00003 1.13984 D39 -0.02719 0.00000 0.00012 0.00016 0.00028 -0.02692 D40 -3.13151 0.00000 0.00011 0.00013 0.00025 -3.13126 D41 2.02112 -0.00000 0.00017 0.00006 0.00023 2.02135 D42 -1.08319 -0.00001 0.00016 0.00004 0.00019 -1.08300 D43 -2.16280 0.00000 0.00018 0.00009 0.00026 -2.16254 D44 1.01607 0.00000 0.00017 0.00006 0.00023 1.01630 D45 0.09344 0.00000 -0.00051 0.00017 -0.00034 0.09310 D46 -3.04578 0.00000 -0.00032 0.00017 -0.00015 -3.04593 D47 -1.92920 0.00000 -0.00070 0.00016 -0.00054 -1.92974 D48 1.21476 0.00000 -0.00051 0.00016 -0.00035 1.21441 D49 2.23588 -0.00001 -0.00062 0.00014 -0.00049 2.23539 D50 -0.90334 -0.00000 -0.00043 0.00013 -0.00030 -0.90364 D51 -3.12226 0.00000 0.00002 0.00005 0.00008 -3.12218 D52 -0.03255 -0.00000 -0.00021 0.00008 -0.00012 -0.03268 D53 -0.01600 0.00000 0.00003 0.00008 0.00011 -0.01589 D54 3.07371 0.00000 -0.00020 0.00011 -0.00009 3.07362 D55 0.05992 0.00000 -0.00008 0.00005 -0.00003 0.05989 D56 -3.12338 -0.00001 -0.00000 -0.00015 -0.00015 -3.12353 D57 -3.04543 0.00000 -0.00009 0.00003 -0.00006 -3.04549 D58 0.05445 -0.00000 -0.00001 -0.00017 -0.00018 0.05427 D59 3.13860 0.00000 0.00003 -0.00002 0.00001 3.13860 D60 -0.04507 0.00000 -0.00002 0.00003 0.00001 -0.04506 D61 0.04649 0.00000 0.00025 -0.00005 0.00020 0.04669 D62 -3.13718 0.00000 0.00019 0.00001 0.00020 -3.13697 D63 -3.11423 -0.00000 -0.00007 -0.00000 -0.00007 -3.11430 D64 0.07254 -0.00000 0.00001 0.00001 0.00002 0.07256 D65 0.07011 -0.00000 -0.00001 -0.00006 -0.00007 0.07003 D66 -3.02631 -0.00000 0.00006 -0.00005 0.00002 -3.02629 D67 -0.03188 -0.00000 0.00004 -0.00003 0.00001 -0.03186 D68 3.06262 -0.00000 -0.00004 -0.00004 -0.00008 3.06254 D69 3.06902 -0.00000 0.00006 -0.00006 -0.00000 3.06902 D70 -0.03010 0.00000 -0.00003 0.00014 0.00012 -0.02998 D71 0.06152 0.00000 0.00042 0.00009 0.00051 0.06203 D72 -3.13279 0.00000 0.00032 0.00011 0.00043 -3.13235 D73 -3.08241 0.00000 0.00023 0.00009 0.00033 -3.08208 D74 0.00647 0.00000 0.00014 0.00011 0.00025 0.00672 D75 0.00526 -0.00001 0.00004 -0.00027 -0.00023 0.00503 D76 3.13552 -0.00000 0.00007 -0.00019 -0.00012 3.13540 D77 -3.12805 -0.00000 -0.00008 -0.00007 -0.00014 -3.12819 D78 0.00221 -0.00000 -0.00005 0.00001 -0.00004 0.00217 D79 -3.03328 -0.00000 -0.00071 -0.00022 -0.00093 -3.03422 D80 0.10700 -0.00000 -0.00068 -0.00021 -0.00090 0.10610 D81 0.12035 -0.00000 -0.00073 -0.00031 -0.00104 0.11931 D82 -3.02255 -0.00000 -0.00071 -0.00030 -0.00101 -3.02356 D83 -3.14100 0.00000 0.00003 0.00003 0.00006 -3.14095 D84 0.00838 0.00000 0.00001 -0.00001 0.00000 0.00838 D85 0.00190 0.00000 0.00000 0.00002 0.00002 0.00192 D86 -3.13191 -0.00000 -0.00002 -0.00002 -0.00003 -3.13194 D87 3.13993 -0.00000 -0.00002 -0.00002 -0.00004 3.13989 D88 0.00089 -0.00000 -0.00004 -0.00001 -0.00005 0.00084 D89 -0.00294 -0.00000 0.00000 -0.00001 -0.00001 -0.00295 D90 3.14120 -0.00000 -0.00002 0.00000 -0.00002 3.14119 D91 0.00017 -0.00000 0.00001 -0.00002 -0.00001 0.00015 D92 -3.13931 -0.00000 -0.00001 -0.00002 -0.00003 -3.13934 D93 3.13416 0.00000 0.00002 0.00002 0.00004 3.13420 D94 -0.00532 0.00000 0.00001 0.00001 0.00002 -0.00530 D95 -0.00123 0.00000 -0.00002 0.00001 -0.00000 -0.00124 D96 3.14074 -0.00000 -0.00003 0.00001 -0.00001 3.14072 D97 3.13825 0.00000 -0.00001 0.00002 0.00001 3.13826 D98 -0.00297 0.00000 -0.00001 0.00002 0.00000 -0.00297 D99 0.00020 0.00000 0.00002 -0.00001 0.00002 0.00022 D100 3.14151 0.00000 0.00001 0.00000 0.00002 3.14152 D101 3.14142 0.00000 0.00003 -0.00001 0.00003 3.14144 D102 -0.00046 0.00000 0.00002 0.00000 0.00003 -0.00044 D103 0.00190 -0.00000 -0.00001 0.00000 -0.00001 0.00189 D104 3.14093 -0.00000 0.00000 -0.00001 -0.00000 3.14093 D105 -3.13940 -0.00000 -0.00001 -0.00000 -0.00001 -3.13941 D106 -0.00037 -0.00000 0.00001 -0.00001 -0.00000 -0.00038 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004446 0.001800 NO RMS Displacement 0.000859 0.001200 YES Predicted change in Energy=-3.683170D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105442 5.341713 7.710117 2 9 0 -0.417223 7.453846 1.443508 3 9 0 2.934252 10.178507 4.787031 4 8 0 2.682680 5.920666 5.020577 5 1 0 1.748832 5.722175 4.877618 6 7 0 5.313079 6.040429 1.677119 7 7 0 4.959575 8.109713 2.516839 8 7 0 4.778268 7.165662 3.482153 9 7 0 1.865788 7.728150 8.745684 10 7 0 -0.025409 9.136360 15.989525 11 6 0 5.276369 7.386058 1.458778 12 6 0 4.993352 5.940588 2.956045 13 6 0 4.399398 7.533096 4.832743 14 6 0 2.877502 7.323748 5.111131 15 6 0 1.984978 8.113287 4.090213 16 6 0 1.147976 7.421550 3.205264 17 6 0 0.390409 8.147635 2.300825 18 6 0 0.386806 9.539794 2.269637 19 6 0 1.237703 10.228561 3.124798 20 6 0 2.013717 9.506027 3.986167 21 6 0 2.529863 7.837966 6.461041 22 6 0 2.165940 7.122421 7.581287 23 6 0 1.689144 5.506684 9.335550 24 6 0 1.607174 6.860128 9.727336 25 6 0 1.257698 7.332034 11.079997 26 6 0 1.108415 6.437656 12.150761 27 6 0 0.778593 6.897828 13.417125 28 6 0 0.591638 8.270731 13.632256 29 6 0 0.739776 9.174147 12.568595 30 6 0 1.070679 8.704680 11.307215 31 6 0 0.250532 8.749407 14.935733 32 1 0 5.493594 7.839771 0.503744 33 1 0 4.908550 5.032820 3.531343 34 1 0 1.100792 6.341981 3.163920 35 1 0 -0.312607 10.043913 1.607302 36 1 0 2.560186 8.912529 6.595671 37 1 0 1.513434 4.630976 9.941643 38 1 0 1.254508 5.374464 12.010691 39 1 0 0.667521 6.200907 14.237711 40 1 0 0.595298 10.233966 12.735072 41 1 0 1.184765 9.399087 10.485803 42 1 0 4.672068 8.573757 4.979670 43 1 0 4.953943 6.910581 5.535759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077806 0.000000 3 F 5.711911 5.462171 0.000000 4 O 2.811052 4.975486 4.271656 0.000000 5 H 2.880100 4.414022 4.612192 0.965353 0.000000 6 N 6.868348 5.906664 5.696846 4.255825 4.800868 7 N 6.540492 5.521971 3.679078 4.030494 4.645695 8 N 5.324140 5.588582 3.765678 2.882404 3.634344 9 N 2.612454 7.655662 4.776693 4.220277 4.358847 10 N 9.353527 14.648241 11.633638 11.747010 11.759212 11 C 7.301600 5.694016 4.935641 4.643384 5.186568 12 C 5.594629 5.818251 5.054934 3.098692 3.777176 13 C 4.282951 5.890079 3.024390 2.362696 3.210443 14 C 3.358462 4.931895 2.873657 1.419435 1.973185 15 C 4.560684 3.634623 2.377353 2.481926 2.528475 16 C 5.053333 2.356836 3.646036 2.811287 2.458795 17 C 6.330481 1.366970 4.095949 4.196541 3.790519 18 C 7.083532 2.383303 3.637953 5.092819 4.819844 19 C 6.757174 3.642055 2.375668 4.923403 4.862215 20 C 5.587283 4.072595 1.393196 3.791086 3.896458 21 C 2.823403 5.831681 2.905851 2.402984 2.755686 22 C 1.786387 6.667450 4.211630 2.875495 3.073189 23 C 1.685987 8.397175 6.638166 4.447189 4.463537 24 C 2.573525 8.548245 6.097490 4.918626 4.983450 25 C 4.004515 9.781723 7.107366 6.382719 6.426691 26 C 4.681289 10.863032 8.458851 7.320185 7.336256 27 C 6.062340 12.046021 9.480941 8.665011 8.674486 28 C 6.778088 12.257678 9.346949 9.168221 9.191187 29 C 6.336987 11.316609 8.147220 8.445862 8.490314 30 C 5.031838 10.053415 6.939587 7.061947 7.120038 31 C 8.201378 13.570723 10.594377 10.593746 10.610123 32 H 8.345758 5.997488 5.510578 5.655615 6.135000 33 H 5.041327 6.211625 5.652671 2.821451 3.503068 34 H 4.762118 2.549594 4.551373 2.475289 1.934135 35 H 8.074776 2.597349 4.546524 6.133788 5.798441 36 H 3.768224 6.126786 2.239152 3.383367 3.713268 37 H 2.415642 9.160476 7.704793 5.219897 5.185603 38 H 4.384073 10.898801 8.836381 7.155397 7.158630 39 H 6.739088 12.901091 10.501177 9.439012 9.434498 40 H 7.173901 11.672775 8.285236 9.081584 9.133810 41 H 5.001437 9.386876 6.012005 6.649201 6.729755 42 H 4.948638 6.297581 2.373254 3.316358 4.085002 43 H 3.911922 6.774295 3.913960 2.530608 3.481119 6 7 8 9 10 6 N 0.000000 7 N 2.260979 0.000000 8 N 2.193244 1.362327 0.000000 9 N 8.043434 6.965316 6.041828 0.000000 10 N 15.586186 14.401991 13.542279 7.617933 0.000000 11 C 1.363722 1.320428 2.095407 8.052832 15.566471 12 C 1.322061 2.213401 1.350503 6.818868 14.327335 13 C 3.608439 2.451468 1.450049 4.665654 12.108805 14 C 4.401293 3.418058 2.508281 3.794349 11.404030 15 C 4.603913 3.365078 3.011677 4.672895 12.111233 16 C 4.646590 3.933927 3.649817 5.595133 12.952017 17 C 5.390919 4.574427 4.648991 6.624872 13.730659 18 C 6.071639 4.797547 5.137279 6.885392 13.732006 19 C 6.020374 4.325675 4.695173 6.183923 12.972646 20 C 5.312989 3.575849 3.657059 5.082886 12.180940 21 C 5.819221 4.640482 3.792241 2.381733 9.950239 22 C 6.777491 5.867518 4.860969 1.346411 8.919441 23 C 8.489367 7.997894 6.823280 2.305224 7.771075 24 C 8.900091 8.049306 7.010813 1.335658 6.860143 25 C 10.321263 9.361429 8.375519 2.444524 5.385668 26 C 11.293102 10.509027 9.441534 3.719346 4.827491 27 C 12.614453 11.737355 10.713206 4.867626 3.503525 28 C 13.045748 11.943923 11.035109 5.079019 2.585880 29 C 12.221274 10.953425 10.144301 4.239511 3.505667 30 C 10.855180 9.630587 8.794679 2.854339 4.828228 31 C 14.448487 13.297114 12.417453 6.478327 1.156007 32 H 2.155696 2.100142 3.136405 9.005721 16.490905 33 H 2.148736 3.240230 2.137383 6.611547 14.013896 34 H 4.477150 4.293460 3.782004 5.801963 13.174711 35 H 6.905150 5.688963 6.141368 7.814388 14.413690 36 H 6.326099 4.799839 4.203026 2.550980 9.745763 37 H 9.204684 8.894110 7.668688 3.338706 7.696973 38 H 11.121970 10.551887 9.400065 4.071090 5.623270 39 H 13.393111 12.627118 11.554696 5.825004 3.487963 40 H 12.732695 11.312456 10.607933 4.879393 3.490198 41 H 10.291573 8.911570 8.182455 2.506758 5.641321 42 H 4.211352 2.522604 2.058292 4.772119 11.983310 43 H 3.971806 3.248358 2.076830 4.528658 11.791067 11 12 13 14 15 11 C 0.000000 12 C 2.100307 0.000000 13 C 3.489175 2.531968 0.000000 14 C 4.370141 3.321799 1.561248 0.000000 15 C 4.276280 3.880371 2.591794 1.569154 0.000000 16 C 4.482756 4.128229 3.637702 2.575491 1.400788 17 C 5.016139 5.146597 4.781240 3.842166 2.397027 18 C 5.404064 5.886061 5.166937 4.380469 2.811329 19 C 5.212127 5.702639 4.492095 3.882318 2.442299 20 C 4.639705 4.759384 3.209458 2.602693 1.396916 21 C 5.724522 4.685490 2.497891 1.485776 2.448168 22 C 6.872364 5.548319 3.565316 2.578473 3.633477 23 C 8.856849 7.197510 5.632681 4.749699 5.864764 24 C 9.061382 7.626411 5.675072 4.810200 5.787080 25 C 10.426912 9.049300 6.995633 6.184755 7.070811 26 C 11.514765 9.994129 8.098391 7.312401 8.279404 27 C 12.785555 11.318776 9.338383 8.577666 9.482826 28 C 13.073750 11.780753 9.616370 8.873079 9.644520 29 C 12.132847 10.997724 8.713741 7.975438 8.634750 30 C 10.789732 9.631698 7.373721 6.600230 7.298685 31 C 14.448048 13.186991 10.989218 10.269191 11.001739 32 H 1.079413 3.141802 4.475662 5.323367 5.024735 33 H 3.157300 1.078055 2.864308 3.445176 4.283560 34 H 4.629585 3.918719 3.883881 2.812862 2.185710 35 H 6.190550 6.841753 6.237841 5.463781 3.895004 36 H 6.007948 5.291466 2.897145 2.197447 2.692020 37 H 9.680349 7.913500 6.546139 5.696099 6.825545 38 H 11.470168 9.812546 8.128527 7.351037 8.412414 39 H 13.636246 12.085386 10.205638 9.457232 10.409832 40 H 12.537058 11.550123 9.176746 8.473624 9.009000 41 H 10.113393 9.119420 6.765566 6.004956 6.572458 42 H 3.764637 3.336444 1.085777 2.190952 2.867685 43 H 4.117258 2.756332 1.090540 2.159311 3.514379 16 17 18 19 20 16 C 0.000000 17 C 1.385322 0.000000 18 C 2.437567 1.392513 0.000000 19 C 2.809596 2.393134 1.389145 0.000000 20 C 2.388380 2.705686 2.365260 1.366092 0.000000 21 C 3.561334 4.688343 5.005675 4.302922 3.028834 22 C 4.502811 5.664526 6.101035 5.510900 4.316206 23 C 6.445152 7.625529 8.239490 7.814945 6.687002 24 C 6.562277 7.634871 8.017929 7.421344 6.334594 25 C 7.876006 8.859529 9.124423 8.466136 7.457898 26 C 8.999529 10.023013 10.381742 9.790591 8.768983 27 C 10.231952 11.193071 11.462982 10.827583 9.862617 28 C 10.476297 11.333887 11.435103 10.707809 9.828291 29 C 9.534684 10.324867 10.311489 9.515515 8.682807 30 C 8.203293 9.049206 9.101808 8.324786 7.424906 31 C 11.839448 12.650004 12.691465 11.944061 11.116398 32 H 5.133957 5.419113 5.664605 5.539752 5.197425 33 H 4.467021 5.624042 6.507756 6.374646 5.347570 34 H 1.081390 2.123667 3.396399 3.889187 3.394217 35 H 3.400525 2.138007 1.087199 2.177235 3.370475 36 H 3.963864 4.872238 4.881763 3.940541 2.731370 37 H 7.300662 8.485881 9.177443 8.824871 7.712593 38 H 9.040877 10.135021 10.629723 10.125296 9.057549 39 H 11.110162 12.097760 12.428264 11.834016 10.854963 40 H 9.951502 10.642757 10.490504 9.631723 8.892984 41 H 7.544419 8.318113 8.256023 7.407782 6.553158 42 H 4.110392 5.068569 5.161490 4.239550 2.987140 43 H 4.491957 5.728957 6.199924 5.534632 4.216931 21 22 23 24 25 21 C 0.000000 22 C 1.378185 0.000000 23 C 3.795325 2.432156 0.000000 24 C 3.532167 2.233057 1.411392 0.000000 25 C 4.817585 3.620748 2.561472 1.474625 0.000000 26 C 6.029452 4.739974 3.021483 2.510026 1.403115 27 C 7.234494 6.002681 4.407225 3.781866 2.424921 28 C 7.441124 6.356987 5.225529 4.274285 2.799789 29 C 6.503230 5.578241 4.980377 3.765609 2.424366 30 C 5.134765 4.193529 3.807510 2.487210 1.403838 31 C 8.823066 7.771986 6.629246 5.704144 4.229661 32 H 6.653803 7.853629 9.895350 10.056770 11.404286 33 H 4.702140 5.318870 6.654168 7.254548 8.694669 34 H 3.892457 4.610505 6.255630 6.603282 7.979292 35 H 6.041905 7.096957 9.182553 8.930677 9.977579 36 H 1.083388 2.081190 4.457065 3.863665 4.929870 37 H 4.840713 3.493471 1.079391 2.241391 2.942271 38 H 6.204352 4.848266 2.713442 2.746868 2.167552 39 H 8.162406 6.884942 5.055377 4.654138 3.405718 40 H 6.989050 6.221747 5.924562 4.631755 3.405769 41 H 4.521626 3.818656 4.090022 2.683284 2.151998 42 H 2.706453 3.893002 6.105610 5.905119 7.100267 43 H 2.755422 3.464393 5.202716 5.364021 6.676707 26 27 28 29 30 26 C 0.000000 27 C 1.387162 0.000000 28 C 2.412893 1.402175 0.000000 29 C 2.792645 2.429638 1.403382 0.000000 30 C 2.419171 2.793161 2.413216 1.385993 0.000000 31 C 3.719708 2.452216 1.429873 2.454202 3.720321 32 H 12.523926 13.779474 14.020440 13.036103 11.705778 33 H 9.524124 10.874901 11.451997 10.779665 9.416793 34 H 8.987353 10.273314 10.656706 9.828500 8.479181 35 H 11.233384 12.270309 12.188575 11.045992 9.889152 36 H 6.252332 7.332484 7.334890 6.249652 4.945754 37 H 2.882418 4.213975 5.264803 5.304698 4.319245 38 H 1.082284 2.127249 3.384853 3.874764 3.408667 39 H 2.146112 1.082311 2.157893 3.410473 3.875464 40 H 3.875136 3.410075 2.158529 1.082499 2.145572 41 H 3.398233 3.874780 3.394872 2.141643 1.081635 42 H 8.287768 9.442379 9.571258 8.568265 7.281825 43 H 7.666159 8.919060 9.296934 8.505511 7.183887 31 32 33 34 35 31 C 0.000000 32 H 15.381790 0.000000 33 H 12.867411 4.169845 0.000000 34 H 12.045507 5.349451 4.043257 0.000000 35 H 13.402983 6.307778 7.488222 4.257353 0.000000 36 H 8.655504 6.845968 5.473304 4.529290 5.866583 37 H 6.595251 10.733684 7.265000 7.002524 10.104234 38 H 4.577563 12.508294 9.239485 8.900847 11.510434 39 H 2.675064 14.649188 11.574846 11.083161 13.238450 40 H 2.676880 13.391448 11.417736 10.344565 11.166364 41 H 4.593120 10.983578 9.016395 7.934918 9.026943 42 H 10.895138 4.609507 3.832989 4.586042 6.195257 43 H 10.670655 5.145463 2.746949 4.560230 7.279223 36 37 38 39 40 36 H 0.000000 37 H 5.533797 0.000000 38 H 6.598874 2.213770 0.000000 39 H 8.326815 4.651500 2.446871 0.000000 40 H 6.580215 6.327694 4.957221 4.304498 0.000000 41 H 4.154714 4.810303 4.304386 4.957086 2.470567 42 H 2.680722 7.081219 8.446919 10.362342 8.917545 43 H 3.295646 6.037011 7.613817 9.726305 9.048358 41 42 43 41 H 0.000000 42 H 6.569624 0.000000 43 H 6.700918 1.776188 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): 0.3065734 0.0580408 0.0548455 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 2788.4767254026 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.62D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.000813 -0.000407 0.000230 Rot= 1.000000 0.000006 -0.000000 -0.000029 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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1613. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2903 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2480 1701. Error on total polarization charges = 0.02198 SCF Done: E(RB3LYP) = -1755.12775222 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.000004547 -0.000009066 0.000001219 2 9 -0.000001264 -0.000000048 0.000001759 3 9 0.000012220 0.000012227 0.000010964 4 8 0.000000087 -0.000010882 -0.000000147 5 1 0.000000476 0.000001780 0.000010102 6 7 -0.000003520 -0.000003756 0.000003086 7 7 -0.000015678 0.000005799 -0.000002519 8 7 0.000003624 0.000001610 0.000006310 9 7 -0.000000311 -0.000006713 -0.000006077 10 7 0.000003825 0.000000483 0.000008840 11 6 0.000010642 0.000000725 0.000004894 12 6 -0.000005266 -0.000003888 -0.000017749 13 6 -0.000001297 -0.000001679 0.000000751 14 6 0.000013703 0.000000927 -0.000014322 15 6 -0.000001361 -0.000002245 0.000007599 16 6 -0.000003205 0.000009715 -0.000006687 17 6 -0.000001598 -0.000012083 -0.000003125 18 6 -0.000003025 0.000020572 0.000004219 19 6 0.000013491 -0.000010143 0.000009931 20 6 -0.000029294 0.000002253 -0.000025681 21 6 -0.000007356 0.000001880 0.000010004 22 6 -0.000003625 0.000012898 -0.000000788 23 6 -0.000005248 0.000004951 -0.000002795 24 6 0.000007093 -0.000003308 -0.000005427 25 6 0.000000255 -0.000005242 0.000005640 26 6 -0.000000066 -0.000005415 -0.000003371 27 6 0.000001308 -0.000006131 0.000005807 28 6 0.000002991 0.000000806 0.000006687 29 6 0.000001350 0.000004339 -0.000002101 30 6 0.000002092 0.000002660 0.000002852 31 6 -0.000001586 -0.000008094 -0.000013916 32 1 -0.000002549 0.000001421 0.000002153 33 1 -0.000001229 0.000004863 -0.000000703 34 1 0.000000322 0.000004708 0.000002719 35 1 0.000000861 -0.000002237 0.000001976 36 1 -0.000000058 -0.000002099 -0.000002002 37 1 0.000002712 0.000000956 -0.000002052 38 1 -0.000000747 0.000002261 0.000001504 39 1 0.000001933 -0.000000545 -0.000003183 40 1 0.000002717 -0.000003894 -0.000000268 41 1 0.000000603 -0.000001723 0.000002329 42 1 0.000002089 -0.000001150 0.000000284 43 1 -0.000000661 0.000002507 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029294 RMS 0.000006886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019828 RMS 0.000003930 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= -2.68D-08 DEPred=-3.68D-08 R= 7.27D-01 Trust test= 7.27D-01 RLast= 2.76D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00423 0.00554 0.00830 0.01083 Eigenvalues --- 0.01117 0.01453 0.01515 0.01622 0.01750 Eigenvalues --- 0.01758 0.01777 0.01954 0.02029 0.02051 Eigenvalues --- 0.02058 0.02110 0.02114 0.02127 0.02155 Eigenvalues --- 0.02157 0.02182 0.02187 0.02192 0.02202 Eigenvalues --- 0.02267 0.02288 0.02334 0.02409 0.02443 Eigenvalues --- 0.02463 0.02501 0.02626 0.03524 0.04108 Eigenvalues --- 0.04707 0.04847 0.05466 0.06823 0.07644 Eigenvalues --- 0.07799 0.08624 0.09455 0.12343 0.13074 Eigenvalues --- 0.15730 0.15797 0.15957 0.15999 0.16001 Eigenvalues --- 0.16002 0.16011 0.16019 0.16063 0.16202 Eigenvalues --- 0.16247 0.17388 0.19770 0.21522 0.22050 Eigenvalues --- 0.22215 0.23015 0.23440 0.23538 0.23762 Eigenvalues --- 0.23885 0.23949 0.24506 0.24836 0.24924 Eigenvalues --- 0.25003 0.25134 0.25475 0.25758 0.26022 Eigenvalues --- 0.26650 0.27027 0.28990 0.31283 0.33327 Eigenvalues --- 0.33631 0.34618 0.35129 0.35154 0.35232 Eigenvalues --- 0.35457 0.35529 0.35545 0.35651 0.35703 Eigenvalues --- 0.35866 0.36049 0.36090 0.36474 0.37262 Eigenvalues --- 0.38580 0.40718 0.41387 0.41540 0.41845 Eigenvalues --- 0.42217 0.43438 0.44457 0.44897 0.45389 Eigenvalues --- 0.45590 0.46039 0.46424 0.47305 0.47868 Eigenvalues --- 0.48396 0.49017 0.49969 0.50858 0.52222 Eigenvalues --- 0.52756 0.53480 0.54194 0.54313 0.56203 Eigenvalues --- 0.59309 0.63097 1.31137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.50208195D-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: 1.31244 0.09729 -0.73722 0.32749 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034686 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37578 0.00001 -0.00004 0.00005 0.00001 3.37579 R2 3.18605 -0.00000 0.00006 -0.00004 0.00002 3.18607 R3 2.58320 0.00000 0.00002 -0.00001 0.00001 2.58321 R4 2.63276 0.00002 -0.00005 0.00006 0.00001 2.63277 R5 1.82425 -0.00000 0.00001 -0.00001 -0.00000 1.82425 R6 2.68234 0.00001 -0.00009 0.00005 -0.00004 2.68230 R7 2.57706 0.00000 -0.00002 0.00001 -0.00001 2.57705 R8 2.49833 -0.00001 -0.00000 -0.00001 -0.00001 2.49832 R9 2.57443 -0.00000 -0.00001 0.00001 -0.00001 2.57442 R10 2.49525 0.00000 0.00001 -0.00001 0.00001 2.49525 R11 2.55208 0.00000 0.00001 0.00000 0.00001 2.55209 R12 2.74020 -0.00000 -0.00001 -0.00000 -0.00001 2.74019 R13 2.54435 -0.00001 0.00001 -0.00001 -0.00001 2.54434 R14 2.52403 -0.00000 0.00001 -0.00001 -0.00001 2.52402 R15 2.18454 0.00001 -0.00000 0.00001 0.00000 2.18454 R16 2.03979 -0.00000 -0.00000 -0.00000 -0.00000 2.03979 R17 2.03723 -0.00000 -0.00000 -0.00000 -0.00000 2.03722 R18 2.95033 -0.00001 -0.00001 -0.00003 -0.00004 2.95029 R19 2.05182 -0.00000 -0.00001 0.00001 -0.00000 2.05182 R20 2.06082 -0.00000 0.00000 -0.00000 0.00000 2.06082 R21 2.96527 0.00001 0.00013 -0.00003 0.00009 2.96536 R22 2.80771 0.00000 -0.00002 0.00002 0.00000 2.80771 R23 2.64711 -0.00000 0.00002 -0.00000 0.00001 2.64712 R24 2.63979 0.00001 -0.00003 0.00001 -0.00002 2.63977 R25 2.61788 -0.00000 -0.00002 0.00001 -0.00001 2.61786 R26 2.04353 -0.00000 -0.00001 -0.00000 -0.00001 2.04352 R27 2.63147 0.00001 0.00000 0.00001 0.00001 2.63148 R28 2.62510 -0.00000 -0.00003 0.00001 -0.00002 2.62509 R29 2.05451 -0.00000 -0.00001 -0.00000 -0.00001 2.05450 R30 2.58154 -0.00002 0.00003 -0.00003 -0.00001 2.58153 R31 2.60439 -0.00001 0.00002 -0.00002 0.00001 2.60440 R32 2.04731 -0.00000 -0.00001 0.00000 -0.00001 2.04730 R33 2.66714 -0.00001 -0.00002 0.00000 -0.00002 2.66712 R34 2.03975 -0.00000 -0.00001 0.00000 -0.00001 2.03975 R35 2.78664 0.00001 0.00002 -0.00000 0.00001 2.78665 R36 2.65150 0.00000 0.00001 -0.00001 0.00000 2.65150 R37 2.65287 0.00000 0.00000 0.00000 0.00001 2.65288 R38 2.62136 0.00000 -0.00001 0.00001 -0.00000 2.62135 R39 2.04522 -0.00000 -0.00000 -0.00000 -0.00000 2.04522 R40 2.64973 0.00000 0.00001 0.00000 0.00001 2.64974 R41 2.04527 -0.00000 0.00000 -0.00001 -0.00000 2.04527 R42 2.65201 0.00000 -0.00001 0.00001 0.00000 2.65201 R43 2.70207 -0.00001 -0.00000 -0.00001 -0.00001 2.70206 R44 2.61915 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R45 2.04563 -0.00000 0.00000 -0.00001 -0.00000 2.04563 R46 2.04399 -0.00000 -0.00000 -0.00000 -0.00000 2.04399 A1 1.55115 -0.00000 0.00001 -0.00002 -0.00001 1.55114 A2 1.92353 -0.00000 0.00003 -0.00004 -0.00001 1.92353 A3 1.79558 -0.00000 -0.00000 0.00000 -0.00000 1.79557 A4 1.79254 -0.00000 -0.00000 -0.00001 -0.00001 1.79253 A5 1.90856 0.00000 -0.00000 0.00001 0.00001 1.90857 A6 2.11666 -0.00001 -0.00001 -0.00002 -0.00003 2.11663 A7 2.25792 0.00001 0.00001 0.00001 0.00002 2.25794 A8 1.96752 -0.00000 -0.00000 -0.00001 -0.00001 1.96751 A9 2.00307 0.00000 0.00001 0.00000 0.00001 2.00308 A10 2.15436 -0.00000 0.00001 0.00000 0.00001 2.15437 A11 2.12573 -0.00000 -0.00002 -0.00000 -0.00002 2.12571 A12 1.92502 0.00000 0.00000 -0.00001 -0.00000 1.92502 A13 2.21286 0.00000 -0.00003 0.00003 -0.00000 2.21286 A14 2.14530 -0.00000 0.00003 -0.00003 0.00000 2.14531 A15 1.96795 -0.00000 -0.00000 -0.00001 -0.00001 1.96794 A16 1.87894 -0.00000 -0.00001 0.00000 -0.00000 1.87893 A17 1.89961 0.00000 0.00002 0.00000 0.00002 1.89964 A18 1.92750 0.00000 -0.00001 0.00001 0.00000 1.92750 A19 1.87989 -0.00000 -0.00001 0.00000 -0.00001 1.87988 A20 1.90941 -0.00000 0.00001 -0.00002 -0.00000 1.90941 A21 1.82861 -0.00000 0.00002 -0.00004 -0.00002 1.82859 A22 1.95821 0.00001 -0.00008 0.00010 0.00003 1.95823 A23 1.94760 -0.00001 0.00007 -0.00005 0.00001 1.94762 A24 1.95086 -0.00000 0.00000 0.00000 0.00001 1.95086 A25 1.92163 0.00001 0.00009 -0.00003 0.00006 1.92169 A26 1.85865 -0.00000 -0.00009 0.00001 -0.00009 1.85856 A27 2.09719 0.00000 -0.00011 0.00009 -0.00003 2.09717 A28 2.13935 0.00001 0.00005 -0.00004 0.00001 2.13937 A29 2.04607 -0.00001 0.00006 -0.00005 0.00001 2.04608 A30 2.07189 0.00001 -0.00004 0.00004 -0.00001 2.07188 A31 2.14506 -0.00001 -0.00003 -0.00000 -0.00003 2.14502 A32 2.06510 -0.00000 0.00007 -0.00003 0.00004 2.06514 A33 2.05617 -0.00000 0.00001 -0.00000 0.00001 2.05617 A34 2.08499 0.00000 -0.00003 0.00002 -0.00001 2.08498 A35 2.14127 -0.00000 0.00002 -0.00002 0.00000 2.14127 A36 2.07182 -0.00000 -0.00001 -0.00000 -0.00001 2.07180 A37 2.07017 -0.00000 0.00003 -0.00002 0.00001 2.07018 A38 2.14026 0.00000 -0.00002 0.00003 0.00001 2.14027 A39 2.06447 0.00000 0.00004 -0.00001 0.00002 2.06450 A40 2.03983 0.00000 0.00008 -0.00006 0.00002 2.03985 A41 2.07430 -0.00001 -0.00001 0.00000 -0.00001 2.07428 A42 2.16833 0.00001 -0.00006 0.00005 -0.00001 2.16831 A43 2.24031 -0.00001 -0.00003 -0.00001 -0.00004 2.24028 A44 2.03715 0.00001 0.00002 -0.00001 0.00001 2.03716 A45 2.00572 0.00001 0.00001 0.00002 0.00003 2.00575 A46 1.95901 0.00000 -0.00000 0.00001 0.00001 1.95902 A47 2.19581 -0.00001 -0.00000 -0.00001 -0.00002 2.19579 A48 2.12733 0.00001 -0.00000 0.00001 0.00000 2.12734 A49 1.95605 0.00000 -0.00003 0.00003 -0.00000 1.95604 A50 2.09689 -0.00000 0.00001 -0.00001 -0.00000 2.09689 A51 2.23022 -0.00000 0.00002 -0.00001 0.00001 2.23023 A52 1.99099 0.00000 0.00002 -0.00000 0.00001 1.99101 A53 2.10841 0.00000 -0.00000 0.00001 0.00000 2.10841 A54 2.18373 -0.00000 -0.00001 -0.00000 -0.00002 2.18372 A55 2.11910 0.00000 0.00002 -0.00001 0.00001 2.11912 A56 2.08627 -0.00000 -0.00000 -0.00000 -0.00001 2.08626 A57 2.07781 0.00000 -0.00002 0.00001 -0.00001 2.07780 A58 2.10658 -0.00000 0.00001 -0.00001 0.00000 2.10659 A59 2.10953 0.00000 -0.00000 0.00001 0.00001 2.10954 A60 2.06704 -0.00000 -0.00001 -0.00000 -0.00001 2.06704 A61 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.09780 -0.00000 0.00000 -0.00001 -0.00000 2.09780 A63 2.09494 0.00000 -0.00001 0.00001 0.00000 2.09494 A64 2.09433 0.00000 -0.00001 0.00001 -0.00001 2.09432 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09509 0.00000 0.00001 -0.00000 0.00001 2.09510 A67 2.09086 -0.00000 0.00001 -0.00001 0.00000 2.09086 A68 2.09394 0.00000 -0.00000 0.00001 0.00000 2.09394 A69 2.09839 -0.00000 -0.00001 0.00000 -0.00000 2.09838 A70 2.10634 0.00000 0.00000 0.00000 0.00001 2.10634 A71 2.08377 -0.00000 -0.00001 0.00000 -0.00001 2.08376 A72 2.09308 -0.00000 0.00000 -0.00000 0.00000 2.09308 A73 3.14157 -0.00000 -0.00003 0.00002 -0.00001 3.14156 A74 3.14141 0.00001 0.00001 0.00007 0.00009 3.14149 D1 -0.00731 0.00000 -0.00000 0.00009 0.00009 -0.00722 D2 3.08586 0.00000 -0.00006 0.00006 0.00000 3.08586 D3 0.00131 -0.00000 0.00001 -0.00009 -0.00008 0.00123 D4 3.13525 0.00000 0.00003 0.00001 0.00004 3.13530 D5 -2.80356 -0.00001 -0.00054 -0.00015 -0.00069 -2.80425 D6 -0.68363 -0.00000 -0.00056 -0.00011 -0.00067 -0.68430 D7 1.40066 -0.00001 -0.00069 -0.00007 -0.00076 1.39990 D8 0.00252 -0.00000 -0.00000 -0.00009 -0.00010 0.00242 D9 3.13674 0.00000 0.00001 0.00003 0.00004 3.13678 D10 -0.00263 -0.00000 0.00000 -0.00002 -0.00002 -0.00264 D11 3.14129 0.00000 -0.00002 0.00005 0.00004 3.14133 D12 -0.00041 -0.00001 0.00000 -0.00016 -0.00016 -0.00057 D13 -3.13235 -0.00001 -0.00005 -0.00011 -0.00016 -3.13251 D14 -0.00133 0.00001 0.00000 0.00016 0.00016 -0.00117 D15 -3.13569 0.00000 -0.00001 0.00004 0.00002 -3.13566 D16 0.00202 0.00000 -0.00000 0.00012 0.00011 0.00214 D17 3.14140 0.00000 0.00002 0.00005 0.00006 3.14146 D18 3.13295 0.00000 0.00006 0.00006 0.00011 3.13306 D19 -0.01086 0.00000 0.00008 -0.00001 0.00006 -0.01080 D20 1.75995 -0.00000 0.00011 -0.00000 0.00011 1.76006 D21 -0.37049 -0.00000 0.00013 -0.00002 0.00012 -0.37037 D22 -2.43845 -0.00000 0.00011 -0.00000 0.00011 -2.43834 D23 -1.36987 0.00000 0.00004 0.00007 0.00011 -1.36976 D24 2.78288 0.00000 0.00007 0.00005 0.00012 2.78300 D25 0.71492 0.00000 0.00004 0.00007 0.00011 0.71503 D26 0.01160 -0.00000 -0.00001 -0.00006 -0.00007 0.01153 D27 -3.08374 -0.00000 0.00004 -0.00003 0.00001 -3.08373 D28 -0.01080 -0.00000 0.00002 -0.00001 0.00001 -0.01079 D29 3.14148 0.00000 0.00003 0.00000 0.00004 3.14152 D30 1.13964 0.00001 0.00006 0.00005 0.00012 1.13976 D31 -0.98511 -0.00000 0.00014 -0.00005 0.00009 -0.98502 D32 -3.04717 0.00000 0.00020 -0.00004 0.00016 -3.04701 D33 -3.04071 0.00001 0.00004 0.00006 0.00011 -3.04061 D34 1.11771 -0.00000 0.00012 -0.00004 0.00008 1.11780 D35 -0.94434 -0.00000 0.00018 -0.00003 0.00014 -0.94420 D36 -0.95653 0.00001 0.00005 0.00005 0.00010 -0.95644 D37 -3.08129 -0.00000 0.00012 -0.00005 0.00007 -3.08122 D38 1.13984 -0.00000 0.00018 -0.00004 0.00014 1.13997 D39 -0.02692 -0.00000 0.00014 -0.00011 0.00003 -0.02688 D40 -3.13126 -0.00000 0.00007 0.00006 0.00013 -3.13114 D41 2.02135 -0.00000 0.00012 -0.00009 0.00003 2.02138 D42 -1.08300 0.00000 0.00005 0.00008 0.00013 -1.08287 D43 -2.16254 0.00000 0.00017 -0.00011 0.00006 -2.16248 D44 1.01630 0.00001 0.00010 0.00005 0.00015 1.01645 D45 0.09310 -0.00000 -0.00006 0.00006 -0.00000 0.09310 D46 -3.04593 -0.00000 0.00006 -0.00001 0.00005 -3.04588 D47 -1.92974 0.00000 -0.00018 0.00015 -0.00003 -1.92977 D48 1.21441 0.00000 -0.00006 0.00008 0.00003 1.21444 D49 2.23539 0.00000 -0.00018 0.00016 -0.00002 2.23537 D50 -0.90364 0.00000 -0.00005 0.00009 0.00003 -0.90361 D51 -3.12218 0.00000 0.00002 0.00007 0.00009 -3.12209 D52 -0.03268 0.00000 -0.00008 0.00012 0.00004 -0.03263 D53 -0.01589 -0.00000 0.00009 -0.00009 0.00000 -0.01588 D54 3.07362 0.00000 -0.00001 -0.00004 -0.00004 3.07357 D55 0.05989 -0.00000 -0.00011 0.00006 -0.00006 0.05983 D56 -3.12353 -0.00000 -0.00003 -0.00015 -0.00018 -3.12371 D57 -3.04549 0.00000 -0.00018 0.00022 0.00003 -3.04545 D58 0.05427 -0.00000 -0.00009 0.00001 -0.00009 0.05419 D59 3.13860 0.00000 0.00005 -0.00003 0.00002 3.13862 D60 -0.04506 0.00000 -0.00003 0.00008 0.00005 -0.04501 D61 0.04669 0.00000 0.00015 -0.00008 0.00007 0.04675 D62 -3.13697 -0.00000 0.00007 0.00003 0.00010 -3.13688 D63 -3.11430 0.00000 -0.00012 0.00013 0.00001 -3.11429 D64 0.07256 -0.00000 -0.00004 0.00002 -0.00002 0.07254 D65 0.07003 0.00000 -0.00004 0.00002 -0.00002 0.07001 D66 -3.02629 -0.00000 0.00004 -0.00009 -0.00005 -3.02635 D67 -0.03186 -0.00000 0.00004 -0.00010 -0.00006 -0.03192 D68 3.06254 -0.00000 -0.00004 0.00001 -0.00002 3.06252 D69 3.06902 0.00000 0.00012 -0.00013 -0.00001 3.06901 D70 -0.02998 0.00000 0.00003 0.00009 0.00011 -0.02986 D71 0.06203 0.00000 0.00028 -0.00006 0.00022 0.06225 D72 -3.13235 -0.00000 0.00022 -0.00009 0.00012 -3.13223 D73 -3.08208 0.00000 0.00015 0.00001 0.00016 -3.08192 D74 0.00672 -0.00000 0.00010 -0.00003 0.00007 0.00679 D75 0.00503 0.00000 -0.00002 0.00008 0.00006 0.00509 D76 3.13540 0.00000 -0.00004 0.00007 0.00003 3.13543 D77 -3.12819 -0.00000 -0.00004 -0.00004 -0.00008 -3.12827 D78 0.00217 -0.00000 -0.00005 -0.00005 -0.00010 0.00207 D79 -3.03422 -0.00000 -0.00033 -0.00015 -0.00049 -3.03470 D80 0.10610 -0.00000 -0.00032 -0.00013 -0.00046 0.10565 D81 0.11931 -0.00000 -0.00032 -0.00014 -0.00046 0.11885 D82 -3.02356 -0.00000 -0.00031 -0.00012 -0.00043 -3.02399 D83 -3.14095 0.00000 0.00002 0.00002 0.00003 -3.14091 D84 0.00838 -0.00000 0.00001 -0.00000 0.00000 0.00838 D85 0.00192 -0.00000 0.00001 -0.00000 0.00000 0.00192 D86 -3.13194 -0.00000 -0.00000 -0.00002 -0.00003 -3.13197 D87 3.13989 -0.00000 -0.00002 -0.00001 -0.00002 3.13986 D88 0.00084 -0.00000 -0.00002 -0.00001 -0.00003 0.00081 D89 -0.00295 0.00000 -0.00001 0.00001 0.00000 -0.00295 D90 3.14119 0.00000 -0.00001 0.00001 -0.00000 3.14119 D91 0.00015 0.00000 -0.00000 -0.00000 -0.00001 0.00015 D92 -3.13934 -0.00000 -0.00001 -0.00001 -0.00002 -3.13936 D93 3.13420 0.00000 0.00001 0.00001 0.00002 3.13422 D94 -0.00530 0.00000 0.00000 0.00001 0.00001 -0.00529 D95 -0.00124 -0.00000 -0.00001 0.00001 -0.00000 -0.00124 D96 3.14072 -0.00000 -0.00001 -0.00000 -0.00001 3.14071 D97 3.13826 0.00000 0.00000 0.00001 0.00001 3.13827 D98 -0.00297 -0.00000 0.00000 -0.00000 0.00000 -0.00296 D99 0.00022 0.00000 0.00001 0.00000 0.00001 0.00023 D100 3.14152 0.00000 0.00000 0.00000 0.00001 3.14153 D101 3.14144 0.00000 0.00001 0.00001 0.00002 3.14146 D102 -0.00044 0.00000 0.00001 0.00001 0.00002 -0.00042 D103 0.00189 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D104 3.14093 -0.00000 0.00000 -0.00001 -0.00000 3.14092 D105 -3.13941 -0.00000 0.00000 -0.00001 -0.00001 -3.13942 D106 -0.00038 -0.00000 0.00000 -0.00001 -0.00001 -0.00038 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001820 0.001800 NO RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.667088D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106035 5.341705 7.710266 2 9 0 -0.417505 7.453694 1.443897 3 9 0 2.934468 10.178476 4.786846 4 8 0 2.682860 5.920620 5.020677 5 1 0 1.748913 5.722084 4.878435 6 7 0 5.312820 6.040663 1.676763 7 7 0 4.959503 8.109871 2.516765 8 7 0 4.778189 7.165708 3.481964 9 7 0 1.865922 7.728158 8.745706 10 7 0 -0.025925 9.136388 15.989376 11 6 0 5.276305 7.386326 1.458627 12 6 0 4.993078 5.940674 2.955667 13 6 0 4.399502 7.533032 4.832628 14 6 0 2.877657 7.323686 5.111176 15 6 0 1.984985 8.113242 4.090326 16 6 0 1.147863 7.421464 3.205510 17 6 0 0.390265 8.147508 2.301074 18 6 0 0.386783 9.539671 2.269720 19 6 0 1.237819 10.228444 3.124723 20 6 0 2.013799 9.505961 3.986158 21 6 0 2.530059 7.837963 6.461077 22 6 0 2.166184 7.122421 7.581344 23 6 0 1.689565 5.506694 9.335664 24 6 0 1.607395 6.860137 9.727377 25 6 0 1.257771 7.332040 11.080008 26 6 0 1.108007 6.437637 12.150684 27 6 0 0.778017 6.897815 13.416999 28 6 0 0.591378 8.270757 13.632181 29 6 0 0.740005 9.174200 12.568610 30 6 0 1.071065 8.704723 11.307277 31 6 0 0.250088 8.749433 14.935603 32 1 0 5.493557 7.840161 0.503659 33 1 0 4.908176 5.032835 3.530834 34 1 0 1.100670 6.341898 3.164269 35 1 0 -0.312619 10.043778 1.607371 36 1 0 2.560321 8.912531 6.595651 37 1 0 1.514019 4.630989 9.941802 38 1 0 1.253823 5.374413 12.010583 39 1 0 0.666558 6.200868 14.237509 40 1 0 0.595782 10.234048 12.735117 41 1 0 1.185523 9.399150 10.485936 42 1 0 4.672204 8.573676 4.979601 43 1 0 4.954114 6.910458 5.535540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077862 0.000000 3 F 5.712008 5.462186 0.000000 4 O 2.811007 4.975534 4.271688 0.000000 5 H 2.879495 4.414509 4.612305 0.965353 0.000000 6 N 6.868419 5.906564 5.696549 4.255921 4.801419 7 N 6.540449 5.522122 3.678744 4.030571 4.646170 8 N 5.324090 5.588549 3.765474 2.882410 3.634651 9 N 2.612460 7.655442 4.776863 4.220240 4.358189 10 N 9.353531 14.647722 11.633854 11.746959 11.758424 11 C 7.301649 5.694227 4.935316 4.643538 5.187222 12 C 5.594640 5.817997 5.054706 3.098674 3.777489 13 C 4.282839 5.890106 3.024366 2.362646 3.210491 14 C 3.358410 4.931930 2.873716 1.419412 1.973160 15 C 4.560706 3.634631 2.377362 2.481971 2.528732 16 C 5.053348 2.356840 3.646053 2.811331 2.459234 17 C 6.330541 1.366976 4.095957 4.196577 3.790962 18 C 7.083664 2.383309 3.637953 5.092865 4.820245 19 C 6.757308 3.642048 2.375662 4.923427 4.862510 20 C 5.587353 4.072608 1.393201 3.791113 3.896671 21 C 2.823397 5.831629 2.905959 2.402978 2.755338 22 C 1.786390 6.667342 4.211763 2.875464 3.072585 23 C 1.685997 8.397055 6.638303 4.447143 4.462825 24 C 2.573521 8.548016 6.097651 4.918571 4.982713 25 C 4.004515 9.781410 7.107559 6.382670 6.425939 26 C 4.681286 10.862543 8.459074 7.320141 7.335420 27 C 6.062336 12.045475 9.481169 8.664962 8.673642 28 C 6.778097 12.257231 9.347160 9.168175 9.190413 29 C 6.336999 11.316325 8.147397 8.445813 8.489628 30 C 5.031853 10.053218 6.939758 7.061902 7.119384 31 C 8.201380 13.570216 10.594590 10.593692 10.609333 32 H 8.345823 5.997837 5.510203 5.655803 6.135736 33 H 5.041334 6.211179 5.652496 2.821317 3.503146 34 H 4.762061 2.549633 4.551363 2.475288 1.934619 35 H 8.074943 2.597357 4.546514 6.133840 5.798863 36 H 3.768227 6.126682 2.239281 3.383355 3.712972 37 H 2.415648 9.160396 7.704924 5.219848 5.184916 38 H 4.384069 10.898239 8.836626 7.155367 7.157760 39 H 6.739076 12.900437 10.501419 9.438962 9.433610 40 H 7.173912 11.672565 8.285382 9.081527 9.133180 41 H 5.001454 9.386851 6.012136 6.649154 6.729212 42 H 4.948473 6.297674 2.373239 3.316305 4.085026 43 H 3.911774 6.774285 3.914007 2.530506 3.480996 6 7 8 9 10 6 N 0.000000 7 N 2.260986 0.000000 8 N 2.193241 1.362324 0.000000 9 N 8.043551 6.965318 6.041907 0.000000 10 N 15.586424 14.402065 13.542469 7.617936 0.000000 11 C 1.363717 1.320431 2.095396 8.052893 15.566600 12 C 1.322054 2.213409 1.350508 6.819000 14.327615 13 C 3.608435 2.451442 1.450044 4.665756 12.109012 14 C 4.401291 3.418061 2.508249 3.794340 11.404030 15 C 4.603841 3.365095 3.011630 4.672797 12.111069 16 C 4.646563 3.934067 3.649809 5.594948 12.951679 17 C 5.390742 4.574481 4.648903 6.624704 13.730284 18 C 6.071284 4.797409 5.137089 6.885335 13.731786 19 C 6.019944 4.325379 4.694912 6.183963 12.972622 20 C 5.312733 3.575661 3.656890 5.082888 12.180899 21 C 5.819253 4.640445 3.792247 2.381736 9.950248 22 C 6.777580 5.867508 4.861004 1.346408 8.919440 23 C 8.489515 7.997900 6.823323 2.305223 7.771066 24 C 8.900230 8.049310 7.010884 1.335655 6.860152 25 C 10.321438 9.361462 8.375636 2.444529 5.385670 26 C 11.293408 10.509176 9.441771 3.719375 4.827486 27 C 12.614765 11.737505 10.713453 4.867647 3.503520 28 C 13.045970 11.943989 11.035281 5.079026 2.585875 29 C 12.221375 10.953380 10.144363 4.239495 3.505670 30 C 10.855253 9.630520 8.794707 2.854317 4.828227 31 C 14.448721 13.297186 12.417638 6.478329 1.156008 32 H 2.155697 2.100131 3.136389 9.005755 16.490977 33 H 2.148728 3.240235 2.137389 6.611730 14.014271 34 H 4.477234 4.293668 3.782028 5.801704 13.174284 35 H 6.904731 5.688785 6.141149 7.814344 14.413453 36 H 6.326084 4.799755 4.203020 2.551013 9.745812 37 H 9.204833 8.894108 7.668710 3.338703 7.696960 38 H 11.122373 10.552127 9.400386 4.071143 5.623256 39 H 13.393496 12.627331 11.555006 5.825030 3.487958 40 H 12.732718 11.312334 10.607926 4.879358 3.490212 41 H 10.291528 8.911389 8.182368 2.506702 5.641321 42 H 4.211328 2.522542 2.058282 4.772176 11.983497 43 H 3.971822 3.248326 2.076843 4.528878 11.791448 11 12 13 14 15 11 C 0.000000 12 C 2.100299 0.000000 13 C 3.489153 2.531980 0.000000 14 C 4.370189 3.321739 1.561226 0.000000 15 C 4.276334 3.880223 2.591823 1.569203 0.000000 16 C 4.482953 4.128056 3.637735 2.575522 1.400796 17 C 5.016223 5.146308 4.781247 3.842196 2.397024 18 C 5.403905 5.885683 5.166915 4.380516 2.811326 19 C 5.211802 5.702238 4.492040 3.882355 2.442278 20 C 4.639526 4.759126 3.209444 2.602737 1.396906 21 C 5.724539 4.685518 2.497928 1.485779 2.448131 22 C 6.872420 5.548400 3.565354 2.578455 3.633424 23 C 8.856942 7.197632 5.632685 4.749665 5.864720 24 C 9.061457 7.626554 5.675140 4.810172 5.786985 25 C 10.427010 9.049494 6.995758 6.184743 7.070698 26 C 11.514981 9.994453 8.098628 7.312415 8.279258 27 C 12.785770 11.319114 9.338634 8.577677 9.482662 28 C 13.073873 11.781010 9.616557 8.873079 9.644374 29 C 12.132857 10.997863 8.713826 7.975417 8.634634 30 C 10.789723 9.631799 7.373767 6.600205 7.298595 31 C 14.448176 13.187265 10.989421 10.269189 11.001575 32 H 1.079411 3.141794 4.475629 5.323428 5.024821 33 H 3.157290 1.078053 2.864334 3.445068 4.283339 34 H 4.629899 3.918588 3.883878 2.812834 2.185693 35 H 6.190335 6.841329 6.237805 5.463828 3.894999 36 H 6.007902 5.291477 2.897214 2.197452 2.691938 37 H 9.680441 7.913610 6.546108 5.696058 6.825517 38 H 11.470481 9.812961 8.128836 7.351076 8.412269 39 H 13.636528 12.085795 10.205945 9.457252 10.409647 40 H 12.536987 11.550191 9.176769 8.473584 9.008891 41 H 10.113271 9.119402 6.765496 6.004907 6.572406 42 H 3.764571 3.336461 1.085775 2.190932 2.867745 43 H 4.117217 2.756401 1.090541 2.159286 3.514408 16 17 18 19 20 16 C 0.000000 17 C 1.385314 0.000000 18 C 2.437570 1.392521 0.000000 19 C 2.809583 2.393124 1.389137 0.000000 20 C 2.388385 2.705691 2.365265 1.366089 0.000000 21 C 3.561272 4.688300 5.005689 4.302969 3.028855 22 C 4.502703 5.664445 6.101043 5.510963 4.316230 23 C 6.445043 7.625452 8.239521 7.815035 6.687038 24 C 6.562089 7.634704 8.017883 7.421396 6.334599 25 C 7.875773 8.859302 9.124332 8.466174 7.457896 26 C 8.999202 10.022655 10.381533 9.790558 8.768954 27 C 10.231594 11.192670 11.462736 10.827532 9.862573 28 C 10.475993 11.333561 11.434925 10.707805 9.828263 29 C 9.534468 10.324665 10.311424 9.515579 8.682804 30 C 8.203127 9.049070 9.101803 8.324886 7.424925 31 C 11.839113 12.649636 12.691247 11.944035 11.116355 32 H 5.134234 5.419294 5.664490 5.539420 5.197249 33 H 4.466693 5.623612 6.507302 6.374230 5.347298 34 H 1.081384 2.123678 3.396411 3.889166 3.394201 35 H 3.400527 2.138016 1.087195 2.177227 3.370475 36 H 3.963758 4.872145 4.881727 3.940556 2.731355 37 H 7.300579 8.485838 9.177509 8.824985 7.712641 38 H 9.040518 10.134612 10.629467 10.125235 9.057519 39 H 11.109748 12.097281 12.427946 11.833922 10.854901 40 H 9.951323 10.642609 10.490490 9.631818 8.892984 41 H 7.544353 8.318113 8.256145 7.407963 6.553210 42 H 4.110472 5.068641 5.161535 4.239556 2.987173 43 H 4.491962 5.728942 6.199908 5.534611 4.216950 21 22 23 24 25 21 C 0.000000 22 C 1.378188 0.000000 23 C 3.795325 2.432155 0.000000 24 C 3.532162 2.233046 1.411382 0.000000 25 C 4.817592 3.620746 2.561458 1.474632 0.000000 26 C 6.029491 4.739993 3.021457 2.510042 1.403115 27 C 7.234527 6.002693 4.407203 3.781878 2.424921 28 C 7.441137 6.356989 5.225525 4.274299 2.799796 29 C 6.503212 5.578226 4.980382 3.765615 2.424370 30 C 5.134743 4.193512 3.807518 2.487214 1.403841 31 C 8.823074 7.771983 6.629236 5.704151 4.229662 32 H 6.653808 7.853673 9.895440 10.056822 11.404351 33 H 4.702182 5.318978 6.654326 7.254746 8.694931 34 H 3.892339 4.610324 6.255435 6.603009 7.978971 35 H 6.041929 7.096982 9.182613 8.930651 9.977500 36 H 1.083384 2.081208 4.457085 3.863689 4.929913 37 H 4.840709 3.493468 1.079388 2.241382 2.942252 38 H 6.204424 4.848309 2.713404 2.746893 2.167554 39 H 8.162450 6.884959 5.055344 4.654148 3.405714 40 H 6.989007 6.221717 5.924569 4.631753 3.405770 41 H 4.521567 3.818618 4.090037 2.683278 2.151997 42 H 2.706443 3.892986 6.105554 5.905137 7.100350 43 H 2.755527 3.464505 5.202767 5.364193 6.676961 26 27 28 29 30 26 C 0.000000 27 C 1.387160 0.000000 28 C 2.412896 1.402179 0.000000 29 C 2.792645 2.429638 1.403382 0.000000 30 C 2.419169 2.793156 2.413214 1.385990 0.000000 31 C 3.719705 2.452215 1.429867 2.454201 3.720316 32 H 12.524109 13.779647 14.020515 13.036063 11.705728 33 H 9.524525 10.875322 11.452340 10.779886 9.416967 34 H 8.986927 10.272858 10.656315 9.828206 8.478938 35 H 11.233160 12.270041 12.188391 11.045947 9.889178 36 H 6.252416 7.332563 7.334941 6.249660 4.945755 37 H 2.882356 4.213928 5.264795 5.304713 4.319264 38 H 1.082283 2.127240 3.384852 3.874763 3.408667 39 H 2.146107 1.082309 2.157895 3.410472 3.875457 40 H 3.875135 3.410077 2.158531 1.082498 2.145566 41 H 3.398229 3.874774 3.394869 2.141640 1.081634 42 H 8.287978 9.442610 9.571417 8.568306 7.281817 43 H 7.666566 8.919493 9.297283 8.505722 7.184039 31 32 33 34 35 31 C 0.000000 32 H 15.381864 0.000000 33 H 12.867776 4.169836 0.000000 34 H 12.045082 5.349868 4.042909 0.000000 35 H 13.402752 6.307597 7.487721 4.257375 0.000000 36 H 8.655552 6.845890 5.473351 4.529141 5.866554 37 H 6.595237 10.733781 7.265143 7.002358 10.104338 38 H 4.577552 12.508579 9.239974 8.900379 11.510150 39 H 2.675063 14.649430 11.575341 11.082643 13.238094 40 H 2.676887 13.391320 11.417889 10.344316 11.166384 41 H 4.593116 10.983417 9.016446 7.934783 9.027120 42 H 10.895319 4.609417 3.833036 4.586079 6.195289 43 H 10.671030 5.145402 2.747076 4.560177 7.279196 36 37 38 39 40 36 H 0.000000 37 H 5.533812 0.000000 38 H 6.598993 2.213647 0.000000 39 H 8.326910 4.651430 2.446856 0.000000 40 H 6.580187 6.327719 4.957219 4.304501 0.000000 41 H 4.154658 4.810338 4.304385 4.957079 2.470560 42 H 2.680763 7.081126 8.447208 10.362638 8.917515 43 H 3.295812 6.037001 7.614314 9.726814 9.048493 41 42 43 41 H 0.000000 42 H 6.569480 0.000000 43 H 6.700917 1.776185 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): 0.3065779 0.0580409 0.0548458 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 2788.4824911267 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.62D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.chk" B after Tr= 0.000590 -0.000276 0.000134 Rot= 1.000000 0.000005 -0.000001 -0.000020 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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2354 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2361 1475. Error on total polarization charges = 0.02198 SCF Done: E(RB3LYP) = -1755.12775224 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 -0.000003862 -0.000007535 0.000007106 2 9 0.000001594 0.000001713 0.000004286 3 9 0.000008368 0.000007834 0.000012236 4 8 -0.000004525 -0.000017658 -0.000006905 5 1 -0.000002791 0.000000799 0.000001241 6 7 0.000002132 -0.000003112 -0.000000384 7 7 0.000010526 -0.000000606 -0.000000918 8 7 -0.000008218 -0.000001768 0.000003016 9 7 -0.000000516 -0.000006486 -0.000012804 10 7 0.000001160 -0.000000292 0.000006254 11 6 -0.000009705 0.000007239 -0.000003605 12 6 0.000002797 0.000000334 -0.000008453 13 6 -0.000006121 -0.000000970 0.000004189 14 6 0.000002918 0.000023337 -0.000008356 15 6 0.000005329 -0.000020165 0.000008823 16 6 0.000002047 0.000011706 -0.000000336 17 6 -0.000004977 -0.000010056 -0.000009841 18 6 -0.000001487 0.000014819 0.000004200 19 6 0.000008887 -0.000007189 0.000013222 20 6 -0.000019017 0.000009605 -0.000026908 21 6 -0.000002346 -0.000002691 0.000003824 22 6 0.000004165 0.000016291 0.000003153 23 6 0.000004285 0.000002768 -0.000006089 24 6 -0.000000875 -0.000005563 0.000006605 25 6 -0.000000138 -0.000001249 0.000003477 26 6 0.000001029 -0.000005587 -0.000004779 27 6 0.000000418 -0.000002142 0.000006724 28 6 0.000001322 -0.000003253 0.000002200 29 6 0.000000871 0.000004161 -0.000000475 30 6 0.000003451 -0.000000663 0.000000778 31 6 0.000003374 -0.000005833 -0.000007542 32 1 -0.000001720 0.000000526 0.000000108 33 1 -0.000001422 0.000004438 0.000000699 34 1 -0.000001648 0.000000645 0.000005848 35 1 -0.000001650 -0.000001412 0.000001339 36 1 -0.000001851 0.000000432 -0.000001519 37 1 0.000001588 -0.000000434 -0.000001460 38 1 -0.000000490 0.000001477 0.000001116 39 1 0.000001778 -0.000001078 -0.000002033 40 1 0.000002315 -0.000003396 0.000000354 41 1 0.000000556 -0.000001092 0.000001938 42 1 0.000002621 -0.000000301 -0.000000654 43 1 -0.000000170 0.000002405 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026908 RMS 0.000006614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018893 RMS 0.000003117 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= -1.71D-08 DEPred=-1.67D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.73D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00357 0.00433 0.00826 0.01088 Eigenvalues --- 0.01152 0.01455 0.01520 0.01626 0.01752 Eigenvalues --- 0.01758 0.01778 0.01957 0.02047 0.02051 Eigenvalues --- 0.02086 0.02113 0.02118 0.02154 0.02157 Eigenvalues --- 0.02159 0.02186 0.02190 0.02193 0.02220 Eigenvalues --- 0.02286 0.02300 0.02357 0.02418 0.02446 Eigenvalues --- 0.02467 0.02502 0.03245 0.03601 0.04308 Eigenvalues --- 0.04864 0.04971 0.05465 0.06840 0.07640 Eigenvalues --- 0.07824 0.08627 0.09487 0.12501 0.13056 Eigenvalues --- 0.15725 0.15803 0.15983 0.15999 0.16001 Eigenvalues --- 0.16005 0.16010 0.16028 0.16063 0.16185 Eigenvalues --- 0.16273 0.17830 0.19736 0.21117 0.22046 Eigenvalues --- 0.22275 0.23015 0.23525 0.23723 0.23853 Eigenvalues --- 0.23937 0.24021 0.24495 0.24905 0.24970 Eigenvalues --- 0.25048 0.25154 0.25452 0.25776 0.25993 Eigenvalues --- 0.26870 0.27100 0.30583 0.31134 0.33415 Eigenvalues --- 0.34404 0.34619 0.35153 0.35201 0.35314 Eigenvalues --- 0.35484 0.35530 0.35546 0.35692 0.35836 Eigenvalues --- 0.35851 0.36050 0.36094 0.36459 0.36957 Eigenvalues --- 0.38551 0.41062 0.41401 0.41488 0.42125 Eigenvalues --- 0.42271 0.43609 0.44628 0.45113 0.45387 Eigenvalues --- 0.45861 0.46093 0.46460 0.47176 0.47960 Eigenvalues --- 0.48378 0.48909 0.49531 0.50906 0.51814 Eigenvalues --- 0.52780 0.53444 0.54301 0.54531 0.56049 Eigenvalues --- 0.59667 0.63302 1.30994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.63294526D-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: 1.55789 -0.41458 -0.14331 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027190 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37579 0.00001 -0.00001 0.00003 0.00002 3.37581 R2 3.18607 -0.00001 0.00002 -0.00002 0.00000 3.18608 R3 2.58321 -0.00000 0.00001 -0.00001 -0.00000 2.58321 R4 2.63277 0.00002 -0.00001 0.00003 0.00002 2.63279 R5 1.82425 0.00000 -0.00000 0.00000 0.00000 1.82426 R6 2.68230 0.00002 -0.00005 0.00005 0.00000 2.68230 R7 2.57705 0.00000 -0.00001 0.00001 -0.00000 2.57705 R8 2.49832 0.00000 -0.00001 0.00000 -0.00001 2.49831 R9 2.57442 0.00000 -0.00000 0.00000 -0.00000 2.57442 R10 2.49525 -0.00000 0.00001 -0.00000 0.00000 2.49525 R11 2.55209 0.00000 0.00001 0.00000 0.00001 2.55210 R12 2.74019 0.00000 -0.00001 0.00001 0.00000 2.74019 R13 2.54434 -0.00001 -0.00000 -0.00001 -0.00001 2.54433 R14 2.52402 0.00001 -0.00000 0.00001 0.00001 2.52403 R15 2.18454 0.00001 0.00000 0.00000 0.00000 2.18454 R16 2.03979 -0.00000 -0.00000 -0.00000 -0.00000 2.03979 R17 2.03722 -0.00000 -0.00000 -0.00000 -0.00000 2.03722 R18 2.95029 -0.00000 -0.00003 0.00001 -0.00002 2.95027 R19 2.05182 0.00000 -0.00000 0.00000 -0.00000 2.05181 R20 2.06082 -0.00000 0.00000 -0.00000 0.00000 2.06082 R21 2.96536 -0.00001 0.00008 -0.00006 0.00002 2.96539 R22 2.80771 0.00000 0.00000 0.00001 0.00001 2.80772 R23 2.64712 -0.00001 0.00001 -0.00001 -0.00000 2.64712 R24 2.63977 0.00001 -0.00002 0.00002 0.00000 2.63977 R25 2.61786 -0.00000 -0.00001 0.00000 -0.00001 2.61786 R26 2.04352 0.00000 -0.00001 0.00000 -0.00000 2.04352 R27 2.63148 0.00001 0.00001 0.00001 0.00002 2.63150 R28 2.62509 0.00000 -0.00001 0.00001 -0.00001 2.62508 R29 2.05450 -0.00000 -0.00001 0.00000 -0.00000 2.05450 R30 2.58153 -0.00001 0.00000 -0.00002 -0.00002 2.58151 R31 2.60440 -0.00000 0.00001 -0.00000 0.00000 2.60440 R32 2.04730 0.00000 -0.00001 0.00000 -0.00000 2.04730 R33 2.66712 -0.00000 -0.00002 0.00000 -0.00001 2.66711 R34 2.03975 -0.00000 -0.00000 0.00000 -0.00000 2.03974 R35 2.78665 0.00000 0.00001 0.00000 0.00001 2.78666 R36 2.65150 0.00000 0.00000 -0.00000 0.00000 2.65150 R37 2.65288 0.00000 0.00000 0.00000 0.00000 2.65288 R38 2.62135 0.00000 -0.00001 0.00001 -0.00000 2.62135 R39 2.04522 -0.00000 -0.00000 -0.00000 -0.00001 2.04521 R40 2.64974 -0.00000 0.00001 -0.00000 0.00000 2.64974 R41 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R42 2.65201 0.00000 -0.00000 0.00000 0.00000 2.65201 R43 2.70206 -0.00000 -0.00001 -0.00000 -0.00001 2.70205 R44 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R45 2.04563 -0.00000 -0.00000 -0.00000 -0.00000 2.04562 R46 2.04399 -0.00000 -0.00000 -0.00000 -0.00000 2.04399 A1 1.55114 0.00000 -0.00000 0.00000 -0.00000 1.55114 A2 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A3 1.79557 -0.00000 0.00000 -0.00001 -0.00001 1.79557 A4 1.79253 0.00000 -0.00001 0.00001 0.00000 1.79253 A5 1.90857 -0.00000 0.00001 -0.00001 -0.00001 1.90856 A6 2.11663 -0.00000 -0.00002 0.00000 -0.00001 2.11662 A7 2.25794 0.00000 0.00001 0.00001 0.00002 2.25797 A8 1.96751 0.00000 -0.00001 0.00001 0.00001 1.96752 A9 2.00308 -0.00000 0.00001 -0.00000 0.00001 2.00309 A10 2.15437 -0.00000 0.00001 -0.00001 0.00000 2.15437 A11 2.12571 0.00000 -0.00002 0.00001 -0.00001 2.12570 A12 1.92502 0.00000 -0.00000 0.00001 0.00001 1.92503 A13 2.21286 0.00000 -0.00001 0.00001 0.00001 2.21286 A14 2.14531 -0.00001 0.00001 -0.00003 -0.00002 2.14529 A15 1.96794 0.00000 -0.00001 0.00001 0.00001 1.96795 A16 1.87893 -0.00000 0.00000 -0.00002 -0.00001 1.87892 A17 1.89964 0.00000 0.00001 0.00000 0.00001 1.89965 A18 1.92750 0.00000 -0.00000 0.00002 0.00002 1.92752 A19 1.87988 -0.00000 -0.00001 -0.00000 -0.00001 1.87987 A20 1.90941 -0.00000 0.00000 -0.00002 -0.00001 1.90939 A21 1.82859 0.00000 -0.00001 0.00001 -0.00000 1.82859 A22 1.95823 -0.00000 0.00000 -0.00003 -0.00002 1.95821 A23 1.94762 0.00000 0.00003 -0.00002 0.00002 1.94763 A24 1.95086 0.00000 0.00001 0.00002 0.00003 1.95089 A25 1.92169 -0.00000 0.00006 -0.00002 0.00004 1.92173 A26 1.85856 0.00000 -0.00008 0.00003 -0.00005 1.85851 A27 2.09717 -0.00000 -0.00003 0.00000 -0.00003 2.09714 A28 2.13937 0.00001 0.00001 0.00002 0.00003 2.13939 A29 2.04608 -0.00000 0.00002 -0.00002 -0.00000 2.04608 A30 2.07188 0.00000 -0.00001 0.00002 0.00001 2.07189 A31 2.14502 -0.00001 -0.00002 -0.00002 -0.00004 2.14498 A32 2.06514 0.00000 0.00003 0.00001 0.00003 2.06518 A33 2.05617 -0.00000 0.00001 -0.00001 0.00000 2.05618 A34 2.08498 0.00001 -0.00001 0.00002 0.00000 2.08499 A35 2.14127 -0.00001 0.00001 -0.00001 -0.00001 2.14127 A36 2.07180 -0.00000 -0.00001 -0.00000 -0.00001 2.07179 A37 2.07018 -0.00000 0.00001 -0.00001 -0.00000 2.07018 A38 2.14027 0.00000 -0.00000 0.00002 0.00001 2.14028 A39 2.06450 0.00000 0.00002 0.00000 0.00002 2.06452 A40 2.03985 -0.00000 0.00002 -0.00001 0.00001 2.03986 A41 2.07428 -0.00000 -0.00001 0.00000 -0.00000 2.07428 A42 2.16831 0.00000 -0.00002 0.00001 -0.00001 2.16831 A43 2.24028 0.00000 -0.00002 0.00001 -0.00001 2.24027 A44 2.03716 -0.00000 0.00000 -0.00001 -0.00001 2.03715 A45 2.00575 -0.00000 0.00001 0.00000 0.00001 2.00577 A46 1.95902 -0.00000 0.00000 -0.00001 -0.00001 1.95901 A47 2.19579 0.00000 -0.00000 -0.00000 -0.00001 2.19579 A48 2.12734 0.00000 -0.00000 0.00002 0.00001 2.12735 A49 1.95604 0.00000 -0.00001 0.00001 0.00000 1.95604 A50 2.09689 -0.00000 0.00000 -0.00001 -0.00000 2.09688 A51 2.23023 -0.00000 0.00001 -0.00000 0.00000 2.23023 A52 1.99101 -0.00000 0.00001 -0.00001 -0.00000 1.99101 A53 2.10841 0.00000 -0.00000 0.00001 0.00001 2.10841 A54 2.18372 0.00000 -0.00001 0.00001 -0.00001 2.18371 A55 2.11912 0.00000 0.00001 -0.00000 0.00001 2.11913 A56 2.08626 -0.00000 -0.00000 -0.00000 -0.00001 2.08626 A57 2.07780 0.00000 -0.00001 0.00000 -0.00000 2.07780 A58 2.10659 -0.00000 0.00000 -0.00000 0.00000 2.10659 A59 2.10954 0.00000 0.00000 0.00001 0.00001 2.10955 A60 2.06704 -0.00000 -0.00001 -0.00000 -0.00001 2.06703 A61 2.09045 -0.00000 0.00000 -0.00000 0.00000 2.09045 A62 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09779 A63 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A64 2.09432 0.00000 -0.00001 0.00001 -0.00000 2.09432 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09510 -0.00000 0.00000 -0.00000 0.00000 2.09510 A67 2.09086 -0.00000 0.00000 -0.00000 -0.00000 2.09086 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A69 2.09838 0.00000 -0.00000 0.00000 -0.00000 2.09838 A70 2.10634 0.00000 0.00000 0.00000 0.00000 2.10635 A71 2.08376 0.00000 -0.00001 0.00000 -0.00000 2.08376 A72 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A73 3.14156 0.00000 -0.00001 -0.00000 -0.00001 3.14156 A74 3.14149 0.00000 0.00003 0.00004 0.00006 3.14156 D1 -0.00722 -0.00000 0.00003 -0.00007 -0.00004 -0.00726 D2 3.08586 -0.00000 -0.00003 -0.00002 -0.00005 3.08581 D3 0.00123 0.00000 -0.00002 0.00005 0.00003 0.00126 D4 3.13530 0.00000 0.00004 0.00003 0.00007 3.13537 D5 -2.80425 -0.00000 -0.00043 -0.00002 -0.00044 -2.80469 D6 -0.68430 0.00000 -0.00043 0.00000 -0.00043 -0.68473 D7 1.39990 -0.00000 -0.00051 0.00001 -0.00050 1.39940 D8 0.00242 0.00000 -0.00004 0.00013 0.00008 0.00250 D9 3.13678 -0.00000 0.00002 -0.00003 -0.00001 3.13677 D10 -0.00264 -0.00000 -0.00000 -0.00002 -0.00002 -0.00266 D11 3.14133 -0.00000 0.00001 -0.00004 -0.00003 3.14130 D12 -0.00057 0.00000 -0.00007 0.00016 0.00009 -0.00047 D13 -3.13251 0.00000 -0.00008 0.00011 0.00002 -3.13249 D14 -0.00117 -0.00000 0.00007 -0.00018 -0.00011 -0.00128 D15 -3.13566 -0.00000 0.00001 -0.00003 -0.00002 -3.13568 D16 0.00214 -0.00000 0.00005 -0.00009 -0.00005 0.00209 D17 3.14146 -0.00000 0.00003 -0.00007 -0.00004 3.14142 D18 3.13306 -0.00000 0.00006 -0.00004 0.00003 3.13309 D19 -0.01080 -0.00000 0.00005 -0.00001 0.00004 -0.01076 D20 1.76006 0.00000 0.00007 0.00007 0.00015 1.76020 D21 -0.37037 -0.00000 0.00008 0.00006 0.00013 -0.37024 D22 -2.43834 0.00000 0.00006 0.00008 0.00015 -2.43819 D23 -1.36976 0.00000 0.00005 0.00001 0.00006 -1.36970 D24 2.78300 -0.00000 0.00005 -0.00001 0.00005 2.78304 D25 0.71503 0.00000 0.00004 0.00002 0.00006 0.71510 D26 0.01153 0.00000 -0.00003 0.00006 0.00003 0.01156 D27 -3.08373 0.00000 0.00002 0.00002 0.00004 -3.08369 D28 -0.01079 -0.00000 0.00002 -0.00002 -0.00000 -0.01079 D29 3.14152 -0.00000 0.00002 -0.00003 -0.00000 3.14152 D30 1.13976 -0.00000 0.00001 0.00005 0.00006 1.13982 D31 -0.98502 0.00000 0.00001 0.00006 0.00007 -0.98495 D32 -3.04701 0.00000 0.00008 0.00002 0.00010 -3.04692 D33 -3.04061 -0.00000 0.00001 0.00005 0.00006 -3.04055 D34 1.11780 0.00000 0.00001 0.00006 0.00007 1.11787 D35 -0.94420 0.00000 0.00007 0.00002 0.00010 -0.94410 D36 -0.95644 -0.00000 0.00001 0.00004 0.00004 -0.95639 D37 -3.08122 0.00000 0.00001 0.00005 0.00006 -3.08116 D38 1.13997 -0.00000 0.00007 0.00001 0.00008 1.14006 D39 -0.02688 0.00000 0.00006 0.00005 0.00011 -0.02678 D40 -3.13114 -0.00000 0.00011 -0.00001 0.00009 -3.13104 D41 2.02138 0.00000 0.00005 0.00006 0.00011 2.02149 D42 -1.08287 0.00000 0.00010 -0.00000 0.00009 -1.08278 D43 -2.16248 0.00000 0.00007 0.00007 0.00014 -2.16234 D44 1.01645 -0.00000 0.00012 0.00001 0.00012 1.01658 D45 0.09310 0.00000 -0.00005 0.00016 0.00011 0.09321 D46 -3.04588 0.00000 0.00001 0.00014 0.00015 -3.04573 D47 -1.92977 0.00000 -0.00009 0.00017 0.00008 -1.92969 D48 1.21444 0.00000 -0.00004 0.00015 0.00012 1.21455 D49 2.23537 -0.00000 -0.00008 0.00014 0.00006 2.23543 D50 -0.90361 -0.00000 -0.00002 0.00012 0.00010 -0.90351 D51 -3.12209 -0.00000 0.00006 -0.00004 0.00002 -3.12207 D52 -0.03263 0.00000 0.00001 0.00004 0.00005 -0.03259 D53 -0.01588 0.00000 0.00002 0.00001 0.00003 -0.01585 D54 3.07357 0.00000 -0.00004 0.00010 0.00006 3.07363 D55 0.05983 -0.00000 -0.00004 -0.00007 -0.00010 0.05973 D56 -3.12371 0.00000 -0.00012 0.00011 -0.00001 -3.12372 D57 -3.04545 -0.00000 0.00001 -0.00012 -0.00011 -3.04557 D58 0.05419 0.00000 -0.00007 0.00005 -0.00002 0.05416 D59 3.13862 0.00000 0.00001 0.00002 0.00003 3.13866 D60 -0.04501 -0.00000 0.00003 -0.00006 -0.00003 -0.04504 D61 0.04675 -0.00000 0.00007 -0.00006 0.00001 0.04676 D62 -3.13688 -0.00000 0.00008 -0.00013 -0.00005 -3.13693 D63 -3.11429 -0.00000 -0.00000 -0.00004 -0.00005 -3.11433 D64 0.07254 -0.00000 -0.00001 -0.00002 -0.00003 0.07251 D65 0.07001 0.00000 -0.00002 0.00004 0.00002 0.07003 D66 -3.02635 0.00000 -0.00003 0.00006 0.00003 -3.02631 D67 -0.03192 0.00000 -0.00003 0.00002 -0.00001 -0.03193 D68 3.06252 -0.00000 -0.00002 0.00000 -0.00002 3.06249 D69 3.06901 0.00000 -0.00001 0.00011 0.00010 3.06911 D70 -0.02986 -0.00000 0.00008 -0.00007 0.00001 -0.02985 D71 0.06225 -0.00000 0.00019 -0.00008 0.00012 0.06236 D72 -3.13223 0.00000 0.00013 -0.00003 0.00010 -3.13213 D73 -3.08192 -0.00000 0.00014 -0.00006 0.00008 -3.08184 D74 0.00679 0.00000 0.00007 -0.00001 0.00006 0.00685 D75 0.00509 -0.00000 -0.00000 -0.00003 -0.00003 0.00506 D76 3.13543 -0.00000 -0.00000 -0.00002 -0.00002 3.13540 D77 -3.12827 -0.00000 -0.00006 -0.00000 -0.00006 -3.12833 D78 0.00207 -0.00000 -0.00006 0.00000 -0.00006 0.00201 D79 -3.03470 -0.00000 -0.00040 -0.00008 -0.00048 -3.03518 D80 0.10565 -0.00000 -0.00038 -0.00008 -0.00047 0.10518 D81 0.11885 -0.00000 -0.00040 -0.00008 -0.00048 0.11837 D82 -3.02399 -0.00000 -0.00038 -0.00009 -0.00047 -3.02446 D83 -3.14091 -0.00000 0.00003 -0.00001 0.00002 -3.14089 D84 0.00838 -0.00000 0.00000 -0.00001 -0.00001 0.00837 D85 0.00192 0.00000 0.00001 -0.00000 0.00000 0.00192 D86 -3.13197 -0.00000 -0.00002 -0.00000 -0.00002 -3.13199 D87 3.13986 0.00000 -0.00002 0.00001 -0.00001 3.13985 D88 0.00081 0.00000 -0.00002 0.00001 -0.00002 0.00079 D89 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14118 D91 0.00015 0.00000 -0.00001 0.00000 -0.00000 0.00015 D92 -3.13936 -0.00000 -0.00001 -0.00000 -0.00001 -3.13937 D93 3.13422 0.00000 0.00002 0.00001 0.00003 3.13425 D94 -0.00529 0.00000 0.00001 0.00000 0.00001 -0.00527 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14071 -0.00000 -0.00001 -0.00000 -0.00001 3.14070 D97 3.13827 0.00000 0.00001 -0.00000 0.00001 3.13828 D98 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D99 0.00023 0.00000 0.00001 0.00000 0.00001 0.00024 D100 3.14153 0.00000 0.00001 0.00001 0.00001 3.14155 D101 3.14146 0.00000 0.00001 -0.00000 0.00001 3.14148 D102 -0.00042 0.00000 0.00001 0.00000 0.00002 -0.00040 D103 0.00188 -0.00000 -0.00001 -0.00000 -0.00001 0.00188 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D105 -3.13942 -0.00000 -0.00001 -0.00000 -0.00001 -3.13943 D106 -0.00038 -0.00000 -0.00000 -0.00000 -0.00001 -0.00039 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-8.044064D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7864 -DE/DX = 0.0 ! ! R2 R(1,23) 1.686 -DE/DX = 0.0 ! ! R3 R(2,17) 1.367 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3932 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9654 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4194 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3637 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3221 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3623 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3204 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3505 -DE/DX = 0.0 ! ! R12 R(8,13) 1.45 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3464 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3357 -DE/DX = 0.0 ! ! R15 R(10,31) 1.156 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0794 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5612 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0858 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0905 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5692 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4858 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4008 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3969 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3853 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3925 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3891 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0872 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3661 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3782 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0834 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4114 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0794 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4038 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3872 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0823 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4022 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0823 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4034 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.386 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0825 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8738 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.2099 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8789 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7045 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3527 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.274 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3705 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7299 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7682 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4361 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7943 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2955 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7874 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.917 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.7548 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.655 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8412 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4378 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7094 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4009 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7705 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.1984 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.5903 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.7762 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.1046 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.4879 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1589 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.5766 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.2318 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7103 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9007 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3239 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.8101 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4607 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.6859 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.7056 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.6126 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6282 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.287 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.8747 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.8478 -DE/DX = 0.0 ! ! A42 A(15,20,19) 124.2351 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.3583 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7204 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9211 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2434 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8096 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8874 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.0729 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1427 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7828 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.0763 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.8028 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.1177 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4165 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5341 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0494 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6985 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8676 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4324 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7741 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1948 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.031 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9959 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9637 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0404 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7974 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9741 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2285 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6845 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.3906 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.9247 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9983 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9943 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4137 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8069 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0704 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6393 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -160.6714 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.2075 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.2083 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1387 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7243 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1515 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.9848 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0324 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.4796 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0672 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6603 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1224 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9924 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.5112 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.6188 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.8438 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.2208 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.7063 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.4816 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.4539 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.9683 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6607 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6848 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6181 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.996 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3034 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4376 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.5811 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.214 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.045 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.0985 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.7998 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.5408 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.3157 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.5402 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.401 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 115.8166 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0442 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -123.9008 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2384 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.3341 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.5162 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.5676 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.5821 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.0775 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.7728 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.8826 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.8698 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.9099 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.1029 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.4281 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.9755 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4917 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.1046 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8298 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.5789 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.6788 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7298 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4355 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.1564 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.0113 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.3968 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.8289 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.4693 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.8412 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.711 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5664 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.4636 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.5811 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.3889 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2915 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6468 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2367 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1185 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.8755 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.053 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.8098 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.2616 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9611 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4804 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.11 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4485 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9009 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0465 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1688 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9767 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0085 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.872 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5776 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3029 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.071 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9495 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8097 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1698 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.013 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9966 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9925 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0239 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.108 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9616 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8756 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106035 5.341705 7.710266 2 9 0 -0.417505 7.453694 1.443897 3 9 0 2.934468 10.178476 4.786846 4 8 0 2.682860 5.920620 5.020677 5 1 0 1.748913 5.722084 4.878435 6 7 0 5.312820 6.040663 1.676763 7 7 0 4.959503 8.109871 2.516765 8 7 0 4.778189 7.165708 3.481964 9 7 0 1.865922 7.728158 8.745706 10 7 0 -0.025925 9.136388 15.989376 11 6 0 5.276305 7.386326 1.458627 12 6 0 4.993078 5.940674 2.955667 13 6 0 4.399502 7.533032 4.832628 14 6 0 2.877657 7.323686 5.111176 15 6 0 1.984985 8.113242 4.090326 16 6 0 1.147863 7.421464 3.205510 17 6 0 0.390265 8.147508 2.301074 18 6 0 0.386783 9.539671 2.269720 19 6 0 1.237819 10.228444 3.124723 20 6 0 2.013799 9.505961 3.986158 21 6 0 2.530059 7.837963 6.461077 22 6 0 2.166184 7.122421 7.581344 23 6 0 1.689565 5.506694 9.335664 24 6 0 1.607395 6.860137 9.727377 25 6 0 1.257771 7.332040 11.080008 26 6 0 1.108007 6.437637 12.150684 27 6 0 0.778017 6.897815 13.416999 28 6 0 0.591378 8.270757 13.632181 29 6 0 0.740005 9.174200 12.568610 30 6 0 1.071065 8.704723 11.307277 31 6 0 0.250088 8.749433 14.935603 32 1 0 5.493557 7.840161 0.503659 33 1 0 4.908176 5.032835 3.530834 34 1 0 1.100670 6.341898 3.164269 35 1 0 -0.312619 10.043778 1.607371 36 1 0 2.560321 8.912531 6.595651 37 1 0 1.514019 4.630989 9.941802 38 1 0 1.253823 5.374413 12.010583 39 1 0 0.666558 6.200868 14.237509 40 1 0 0.595782 10.234048 12.735117 41 1 0 1.185523 9.399150 10.485936 42 1 0 4.672204 8.573676 4.979601 43 1 0 4.954114 6.910458 5.535540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077862 0.000000 3 F 5.712008 5.462186 0.000000 4 O 2.811007 4.975534 4.271688 0.000000 5 H 2.879495 4.414509 4.612305 0.965353 0.000000 6 N 6.868419 5.906564 5.696549 4.255921 4.801419 7 N 6.540449 5.522122 3.678744 4.030571 4.646170 8 N 5.324090 5.588549 3.765474 2.882410 3.634651 9 N 2.612460 7.655442 4.776863 4.220240 4.358189 10 N 9.353531 14.647722 11.633854 11.746959 11.758424 11 C 7.301649 5.694227 4.935316 4.643538 5.187222 12 C 5.594640 5.817997 5.054706 3.098674 3.777489 13 C 4.282839 5.890106 3.024366 2.362646 3.210491 14 C 3.358410 4.931930 2.873716 1.419412 1.973160 15 C 4.560706 3.634631 2.377362 2.481971 2.528732 16 C 5.053348 2.356840 3.646053 2.811331 2.459234 17 C 6.330541 1.366976 4.095957 4.196577 3.790962 18 C 7.083664 2.383309 3.637953 5.092865 4.820245 19 C 6.757308 3.642048 2.375662 4.923427 4.862510 20 C 5.587353 4.072608 1.393201 3.791113 3.896671 21 C 2.823397 5.831629 2.905959 2.402978 2.755338 22 C 1.786390 6.667342 4.211763 2.875464 3.072585 23 C 1.685997 8.397055 6.638303 4.447143 4.462825 24 C 2.573521 8.548016 6.097651 4.918571 4.982713 25 C 4.004515 9.781410 7.107559 6.382670 6.425939 26 C 4.681286 10.862543 8.459074 7.320141 7.335420 27 C 6.062336 12.045475 9.481169 8.664962 8.673642 28 C 6.778097 12.257231 9.347160 9.168175 9.190413 29 C 6.336999 11.316325 8.147397 8.445813 8.489628 30 C 5.031853 10.053218 6.939758 7.061902 7.119384 31 C 8.201380 13.570216 10.594590 10.593692 10.609333 32 H 8.345823 5.997837 5.510203 5.655803 6.135736 33 H 5.041334 6.211179 5.652496 2.821317 3.503146 34 H 4.762061 2.549633 4.551363 2.475288 1.934619 35 H 8.074943 2.597357 4.546514 6.133840 5.798863 36 H 3.768227 6.126682 2.239281 3.383355 3.712972 37 H 2.415648 9.160396 7.704924 5.219848 5.184916 38 H 4.384069 10.898239 8.836626 7.155367 7.157760 39 H 6.739076 12.900437 10.501419 9.438962 9.433610 40 H 7.173912 11.672565 8.285382 9.081527 9.133180 41 H 5.001454 9.386851 6.012136 6.649154 6.729212 42 H 4.948473 6.297674 2.373239 3.316305 4.085026 43 H 3.911774 6.774285 3.914007 2.530506 3.480996 6 7 8 9 10 6 N 0.000000 7 N 2.260986 0.000000 8 N 2.193241 1.362324 0.000000 9 N 8.043551 6.965318 6.041907 0.000000 10 N 15.586424 14.402065 13.542469 7.617936 0.000000 11 C 1.363717 1.320431 2.095396 8.052893 15.566600 12 C 1.322054 2.213409 1.350508 6.819000 14.327615 13 C 3.608435 2.451442 1.450044 4.665756 12.109012 14 C 4.401291 3.418061 2.508249 3.794340 11.404030 15 C 4.603841 3.365095 3.011630 4.672797 12.111069 16 C 4.646563 3.934067 3.649809 5.594948 12.951679 17 C 5.390742 4.574481 4.648903 6.624704 13.730284 18 C 6.071284 4.797409 5.137089 6.885335 13.731786 19 C 6.019944 4.325379 4.694912 6.183963 12.972622 20 C 5.312733 3.575661 3.656890 5.082888 12.180899 21 C 5.819253 4.640445 3.792247 2.381736 9.950248 22 C 6.777580 5.867508 4.861004 1.346408 8.919440 23 C 8.489515 7.997900 6.823323 2.305223 7.771066 24 C 8.900230 8.049310 7.010884 1.335655 6.860152 25 C 10.321438 9.361462 8.375636 2.444529 5.385670 26 C 11.293408 10.509176 9.441771 3.719375 4.827486 27 C 12.614765 11.737505 10.713453 4.867647 3.503520 28 C 13.045970 11.943989 11.035281 5.079026 2.585875 29 C 12.221375 10.953380 10.144363 4.239495 3.505670 30 C 10.855253 9.630520 8.794707 2.854317 4.828227 31 C 14.448721 13.297186 12.417638 6.478329 1.156008 32 H 2.155697 2.100131 3.136389 9.005755 16.490977 33 H 2.148728 3.240235 2.137389 6.611730 14.014271 34 H 4.477234 4.293668 3.782028 5.801704 13.174284 35 H 6.904731 5.688785 6.141149 7.814344 14.413453 36 H 6.326084 4.799755 4.203020 2.551013 9.745812 37 H 9.204833 8.894108 7.668710 3.338703 7.696960 38 H 11.122373 10.552127 9.400386 4.071143 5.623256 39 H 13.393496 12.627331 11.555006 5.825030 3.487958 40 H 12.732718 11.312334 10.607926 4.879358 3.490212 41 H 10.291528 8.911389 8.182368 2.506702 5.641321 42 H 4.211328 2.522542 2.058282 4.772176 11.983497 43 H 3.971822 3.248326 2.076843 4.528878 11.791448 11 12 13 14 15 11 C 0.000000 12 C 2.100299 0.000000 13 C 3.489153 2.531980 0.000000 14 C 4.370189 3.321739 1.561226 0.000000 15 C 4.276334 3.880223 2.591823 1.569203 0.000000 16 C 4.482953 4.128056 3.637735 2.575522 1.400796 17 C 5.016223 5.146308 4.781247 3.842196 2.397024 18 C 5.403905 5.885683 5.166915 4.380516 2.811326 19 C 5.211802 5.702238 4.492040 3.882355 2.442278 20 C 4.639526 4.759126 3.209444 2.602737 1.396906 21 C 5.724539 4.685518 2.497928 1.485779 2.448131 22 C 6.872420 5.548400 3.565354 2.578455 3.633424 23 C 8.856942 7.197632 5.632685 4.749665 5.864720 24 C 9.061457 7.626554 5.675140 4.810172 5.786985 25 C 10.427010 9.049494 6.995758 6.184743 7.070698 26 C 11.514981 9.994453 8.098628 7.312415 8.279258 27 C 12.785770 11.319114 9.338634 8.577677 9.482662 28 C 13.073873 11.781010 9.616557 8.873079 9.644374 29 C 12.132857 10.997863 8.713826 7.975417 8.634634 30 C 10.789723 9.631799 7.373767 6.600205 7.298595 31 C 14.448176 13.187265 10.989421 10.269189 11.001575 32 H 1.079411 3.141794 4.475629 5.323428 5.024821 33 H 3.157290 1.078053 2.864334 3.445068 4.283339 34 H 4.629899 3.918588 3.883878 2.812834 2.185693 35 H 6.190335 6.841329 6.237805 5.463828 3.894999 36 H 6.007902 5.291477 2.897214 2.197452 2.691938 37 H 9.680441 7.913610 6.546108 5.696058 6.825517 38 H 11.470481 9.812961 8.128836 7.351076 8.412269 39 H 13.636528 12.085795 10.205945 9.457252 10.409647 40 H 12.536987 11.550191 9.176769 8.473584 9.008891 41 H 10.113271 9.119402 6.765496 6.004907 6.572406 42 H 3.764571 3.336461 1.085775 2.190932 2.867745 43 H 4.117217 2.756401 1.090541 2.159286 3.514408 16 17 18 19 20 16 C 0.000000 17 C 1.385314 0.000000 18 C 2.437570 1.392521 0.000000 19 C 2.809583 2.393124 1.389137 0.000000 20 C 2.388385 2.705691 2.365265 1.366089 0.000000 21 C 3.561272 4.688300 5.005689 4.302969 3.028855 22 C 4.502703 5.664445 6.101043 5.510963 4.316230 23 C 6.445043 7.625452 8.239521 7.815035 6.687038 24 C 6.562089 7.634704 8.017883 7.421396 6.334599 25 C 7.875773 8.859302 9.124332 8.466174 7.457896 26 C 8.999202 10.022655 10.381533 9.790558 8.768954 27 C 10.231594 11.192670 11.462736 10.827532 9.862573 28 C 10.475993 11.333561 11.434925 10.707805 9.828263 29 C 9.534468 10.324665 10.311424 9.515579 8.682804 30 C 8.203127 9.049070 9.101803 8.324886 7.424925 31 C 11.839113 12.649636 12.691247 11.944035 11.116355 32 H 5.134234 5.419294 5.664490 5.539420 5.197249 33 H 4.466693 5.623612 6.507302 6.374230 5.347298 34 H 1.081384 2.123678 3.396411 3.889166 3.394201 35 H 3.400527 2.138016 1.087195 2.177227 3.370475 36 H 3.963758 4.872145 4.881727 3.940556 2.731355 37 H 7.300579 8.485838 9.177509 8.824985 7.712641 38 H 9.040518 10.134612 10.629467 10.125235 9.057519 39 H 11.109748 12.097281 12.427946 11.833922 10.854901 40 H 9.951323 10.642609 10.490490 9.631818 8.892984 41 H 7.544353 8.318113 8.256145 7.407963 6.553210 42 H 4.110472 5.068641 5.161535 4.239556 2.987173 43 H 4.491962 5.728942 6.199908 5.534611 4.216950 21 22 23 24 25 21 C 0.000000 22 C 1.378188 0.000000 23 C 3.795325 2.432155 0.000000 24 C 3.532162 2.233046 1.411382 0.000000 25 C 4.817592 3.620746 2.561458 1.474632 0.000000 26 C 6.029491 4.739993 3.021457 2.510042 1.403115 27 C 7.234527 6.002693 4.407203 3.781878 2.424921 28 C 7.441137 6.356989 5.225525 4.274299 2.799796 29 C 6.503212 5.578226 4.980382 3.765615 2.424370 30 C 5.134743 4.193512 3.807518 2.487214 1.403841 31 C 8.823074 7.771983 6.629236 5.704151 4.229662 32 H 6.653808 7.853673 9.895440 10.056822 11.404351 33 H 4.702182 5.318978 6.654326 7.254746 8.694931 34 H 3.892339 4.610324 6.255435 6.603009 7.978971 35 H 6.041929 7.096982 9.182613 8.930651 9.977500 36 H 1.083384 2.081208 4.457085 3.863689 4.929913 37 H 4.840709 3.493468 1.079388 2.241382 2.942252 38 H 6.204424 4.848309 2.713404 2.746893 2.167554 39 H 8.162450 6.884959 5.055344 4.654148 3.405714 40 H 6.989007 6.221717 5.924569 4.631753 3.405770 41 H 4.521567 3.818618 4.090037 2.683278 2.151997 42 H 2.706443 3.892986 6.105554 5.905137 7.100350 43 H 2.755527 3.464505 5.202767 5.364193 6.676961 26 27 28 29 30 26 C 0.000000 27 C 1.387160 0.000000 28 C 2.412896 1.402179 0.000000 29 C 2.792645 2.429638 1.403382 0.000000 30 C 2.419169 2.793156 2.413214 1.385990 0.000000 31 C 3.719705 2.452215 1.429867 2.454201 3.720316 32 H 12.524109 13.779647 14.020515 13.036063 11.705728 33 H 9.524525 10.875322 11.452340 10.779886 9.416967 34 H 8.986927 10.272858 10.656315 9.828206 8.478938 35 H 11.233160 12.270041 12.188391 11.045947 9.889178 36 H 6.252416 7.332563 7.334941 6.249660 4.945755 37 H 2.882356 4.213928 5.264795 5.304713 4.319264 38 H 1.082283 2.127240 3.384852 3.874763 3.408667 39 H 2.146107 1.082309 2.157895 3.410472 3.875457 40 H 3.875135 3.410077 2.158531 1.082498 2.145566 41 H 3.398229 3.874774 3.394869 2.141640 1.081634 42 H 8.287978 9.442610 9.571417 8.568306 7.281817 43 H 7.666566 8.919493 9.297283 8.505722 7.184039 31 32 33 34 35 31 C 0.000000 32 H 15.381864 0.000000 33 H 12.867776 4.169836 0.000000 34 H 12.045082 5.349868 4.042909 0.000000 35 H 13.402752 6.307597 7.487721 4.257375 0.000000 36 H 8.655552 6.845890 5.473351 4.529141 5.866554 37 H 6.595237 10.733781 7.265143 7.002358 10.104338 38 H 4.577552 12.508579 9.239974 8.900379 11.510150 39 H 2.675063 14.649430 11.575341 11.082643 13.238094 40 H 2.676887 13.391320 11.417889 10.344316 11.166384 41 H 4.593116 10.983417 9.016446 7.934783 9.027120 42 H 10.895319 4.609417 3.833036 4.586079 6.195289 43 H 10.671030 5.145402 2.747076 4.560177 7.279196 36 37 38 39 40 36 H 0.000000 37 H 5.533812 0.000000 38 H 6.598993 2.213647 0.000000 39 H 8.326910 4.651430 2.446856 0.000000 40 H 6.580187 6.327719 4.957219 4.304501 0.000000 41 H 4.154658 4.810338 4.304385 4.957079 2.470560 42 H 2.680763 7.081126 8.447208 10.362638 8.917515 43 H 3.295812 6.037001 7.614314 9.726814 9.048493 41 42 43 41 H 0.000000 42 H 6.569480 0.000000 43 H 6.700917 1.776185 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): 0.3065779 0.0580409 0.0548458 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93994 -24.69466 -24.68497 -19.17261 -14.41695 Alpha occ. eigenvalues -- -14.36572 -14.35246 -14.33521 -14.32085 -10.30000 Alpha occ. eigenvalues -- -10.28697 -10.26972 -10.26696 -10.26604 -10.25710 Alpha occ. eigenvalues -- -10.25531 -10.25129 -10.24737 -10.24191 -10.23471 Alpha occ. eigenvalues -- -10.23067 -10.23062 -10.22149 -10.21737 -10.21635 Alpha occ. eigenvalues -- -10.21434 -10.20945 -10.19724 -10.18643 -10.16005 Alpha occ. eigenvalues -- -8.02503 -5.98729 -5.98358 -5.98215 -1.22995 Alpha occ. eigenvalues -- -1.21599 -1.09802 -1.08358 -1.01990 -0.93711 Alpha occ. eigenvalues -- -0.92440 -0.90371 -0.88227 -0.86413 -0.85817 Alpha occ. eigenvalues -- -0.85305 -0.82257 -0.79008 -0.78887 -0.76114 Alpha occ. eigenvalues -- -0.75127 -0.73593 -0.68803 -0.67879 -0.64992 Alpha occ. eigenvalues -- -0.64669 -0.63199 -0.62238 -0.61988 -0.60920 Alpha occ. eigenvalues -- -0.59741 -0.58444 -0.56728 -0.56180 -0.54626 Alpha occ. eigenvalues -- -0.53808 -0.53018 -0.51989 -0.51166 -0.50724 Alpha occ. eigenvalues -- -0.49684 -0.48518 -0.47785 -0.47559 -0.47125 Alpha occ. eigenvalues -- -0.46988 -0.45996 -0.45759 -0.45077 -0.44754 Alpha occ. eigenvalues -- -0.44267 -0.43851 -0.43448 -0.42814 -0.42634 Alpha occ. eigenvalues -- -0.42315 -0.40637 -0.40005 -0.39371 -0.39039 Alpha occ. eigenvalues -- -0.38886 -0.38158 -0.37544 -0.36288 -0.35946 Alpha occ. eigenvalues -- -0.34897 -0.34206 -0.33974 -0.33224 -0.32797 Alpha occ. eigenvalues -- -0.30871 -0.29942 -0.29442 -0.28573 -0.27555 Alpha occ. eigenvalues -- -0.26769 -0.24939 -0.20419 Alpha virt. eigenvalues -- -0.17333 -0.09475 -0.04941 -0.03777 -0.02371 Alpha virt. eigenvalues -- -0.02228 -0.01886 -0.01477 -0.00783 -0.00559 Alpha virt. eigenvalues -- 0.00214 0.00308 0.00737 0.00883 0.01140 Alpha virt. eigenvalues -- 0.01272 0.01980 0.02165 0.02511 0.02827 Alpha virt. eigenvalues -- 0.03014 0.03336 0.03665 0.03948 0.04401 Alpha virt. eigenvalues -- 0.04612 0.04956 0.05255 0.05734 0.05921 Alpha virt. eigenvalues -- 0.06197 0.06487 0.06592 0.06844 0.07285 Alpha virt. eigenvalues -- 0.07495 0.07748 0.08111 0.08334 0.08484 Alpha virt. eigenvalues -- 0.08734 0.09220 0.09650 0.09701 0.10061 Alpha virt. eigenvalues -- 0.10298 0.10412 0.10594 0.10729 0.11172 Alpha virt. eigenvalues -- 0.11333 0.11763 0.12024 0.12183 0.12301 Alpha virt. eigenvalues -- 0.12521 0.12650 0.12717 0.12933 0.13015 Alpha virt. eigenvalues -- 0.13176 0.13399 0.13510 0.13797 0.13902 Alpha virt. eigenvalues -- 0.14108 0.14169 0.14509 0.14766 0.14892 Alpha virt. eigenvalues -- 0.15272 0.15490 0.15606 0.15921 0.16045 Alpha virt. eigenvalues -- 0.16394 0.16567 0.16852 0.17275 0.17537 Alpha virt. eigenvalues -- 0.17745 0.18153 0.18293 0.18487 0.18589 Alpha virt. eigenvalues -- 0.18747 0.18937 0.19119 0.19526 0.19668 Alpha virt. eigenvalues -- 0.20048 0.20203 0.20430 0.20535 0.20953 Alpha virt. eigenvalues -- 0.21054 0.21550 0.21887 0.22134 0.22401 Alpha virt. eigenvalues -- 0.22635 0.22696 0.22880 0.23222 0.23302 Alpha virt. eigenvalues -- 0.23574 0.23947 0.24103 0.24143 0.24435 Alpha virt. eigenvalues -- 0.24845 0.24994 0.25150 0.25592 0.25721 Alpha virt. eigenvalues -- 0.25903 0.26068 0.26351 0.26483 0.26704 Alpha virt. eigenvalues -- 0.27008 0.27218 0.27431 0.27850 0.28182 Alpha virt. eigenvalues -- 0.28414 0.28622 0.28817 0.29027 0.29234 Alpha virt. eigenvalues -- 0.29859 0.29922 0.30183 0.30332 0.30563 Alpha virt. eigenvalues -- 0.30869 0.31028 0.31192 0.31481 0.32013 Alpha virt. eigenvalues -- 0.32327 0.32647 0.33002 0.33198 0.33706 Alpha virt. eigenvalues -- 0.34057 0.34414 0.34643 0.35018 0.35076 Alpha virt. eigenvalues -- 0.35495 0.35850 0.36160 0.36626 0.36797 Alpha virt. eigenvalues -- 0.36996 0.37298 0.37881 0.38274 0.38696 Alpha virt. eigenvalues -- 0.38914 0.39578 0.39974 0.40440 0.40984 Alpha virt. eigenvalues -- 0.41438 0.41620 0.42033 0.42615 0.43113 Alpha virt. eigenvalues -- 0.43433 0.43665 0.44131 0.44326 0.45307 Alpha virt. eigenvalues -- 0.45586 0.45765 0.46750 0.47175 0.47859 Alpha virt. eigenvalues -- 0.48485 0.49072 0.49761 0.50367 0.50774 Alpha virt. eigenvalues -- 0.52063 0.52254 0.52828 0.53282 0.54067 Alpha virt. eigenvalues -- 0.54305 0.55061 0.55893 0.56319 0.56932 Alpha virt. eigenvalues -- 0.57099 0.57361 0.58711 0.59043 0.59419 Alpha virt. eigenvalues -- 0.59712 0.60122 0.60203 0.60607 0.61209 Alpha virt. eigenvalues -- 0.61524 0.62084 0.62235 0.62628 0.62796 Alpha virt. eigenvalues -- 0.63094 0.63613 0.63978 0.64230 0.64515 Alpha virt. eigenvalues -- 0.65019 0.65862 0.66230 0.66628 0.67319 Alpha virt. eigenvalues -- 0.67428 0.67937 0.68448 0.68692 0.69237 Alpha virt. eigenvalues -- 0.69514 0.70077 0.70620 0.70844 0.71164 Alpha virt. eigenvalues -- 0.71551 0.71855 0.72273 0.73055 0.73988 Alpha virt. eigenvalues -- 0.74249 0.74672 0.75104 0.75325 0.76330 Alpha virt. eigenvalues -- 0.76905 0.77059 0.77644 0.77881 0.78716 Alpha virt. eigenvalues -- 0.79222 0.79781 0.80136 0.80578 0.81259 Alpha virt. eigenvalues -- 0.81568 0.82507 0.82792 0.83818 0.84264 Alpha virt. eigenvalues -- 0.84645 0.85762 0.86729 0.86929 0.87430 Alpha virt. eigenvalues -- 0.88114 0.88253 0.88473 0.88955 0.89280 Alpha virt. eigenvalues -- 0.89890 0.90041 0.90531 0.90810 0.91430 Alpha virt. eigenvalues -- 0.91924 0.92795 0.93118 0.93613 0.94383 Alpha virt. eigenvalues -- 0.94817 0.95239 0.95337 0.95862 0.96419 Alpha virt. eigenvalues -- 0.96743 0.97189 0.97808 0.98174 0.98443 Alpha virt. eigenvalues -- 0.99609 1.00026 1.00568 1.00649 1.01775 Alpha virt. eigenvalues -- 1.01973 1.02664 1.02947 1.04079 1.04380 Alpha virt. eigenvalues -- 1.04839 1.05024 1.06035 1.06270 1.06724 Alpha virt. eigenvalues -- 1.07385 1.07884 1.08742 1.08845 1.10941 Alpha virt. eigenvalues -- 1.11303 1.11929 1.12985 1.13275 1.14218 Alpha virt. eigenvalues -- 1.14581 1.14918 1.16562 1.18649 1.19101 Alpha virt. eigenvalues -- 1.19447 1.20923 1.22713 1.23060 1.23927 Alpha virt. eigenvalues -- 1.25965 1.26590 1.26940 1.27464 1.28682 Alpha virt. eigenvalues -- 1.29208 1.31108 1.31169 1.31894 1.32485 Alpha virt. eigenvalues -- 1.34060 1.35273 1.36653 1.37570 1.38568 Alpha virt. eigenvalues -- 1.39540 1.40343 1.41362 1.43926 1.45208 Alpha virt. eigenvalues -- 1.45300 1.45917 1.46724 1.47018 1.47557 Alpha virt. eigenvalues -- 1.48343 1.48697 1.48969 1.50074 1.50979 Alpha virt. eigenvalues -- 1.51310 1.52457 1.52644 1.53799 1.54223 Alpha virt. eigenvalues -- 1.54550 1.55505 1.56548 1.57745 1.58987 Alpha virt. eigenvalues -- 1.59230 1.59406 1.60331 1.60658 1.61657 Alpha virt. eigenvalues -- 1.62225 1.63372 1.63648 1.63852 1.64654 Alpha virt. eigenvalues -- 1.65689 1.66460 1.66918 1.67682 1.68328 Alpha virt. eigenvalues -- 1.68926 1.69245 1.70335 1.70849 1.71840 Alpha virt. eigenvalues -- 1.72826 1.73244 1.73450 1.73984 1.74311 Alpha virt. eigenvalues -- 1.74597 1.75125 1.75629 1.76711 1.78349 Alpha virt. eigenvalues -- 1.79243 1.79869 1.80327 1.82177 1.82949 Alpha virt. eigenvalues -- 1.83049 1.83845 1.85592 1.86008 1.87574 Alpha virt. eigenvalues -- 1.88047 1.89677 1.89806 1.91833 1.92381 Alpha virt. eigenvalues -- 1.92763 1.93455 1.93704 1.94175 1.94995 Alpha virt. eigenvalues -- 1.95433 1.95767 1.96836 1.97589 1.97901 Alpha virt. eigenvalues -- 1.98812 1.99394 2.01204 2.02161 2.03195 Alpha virt. eigenvalues -- 2.03973 2.04111 2.06191 2.06498 2.07097 Alpha virt. eigenvalues -- 2.07362 2.07541 2.08161 2.08782 2.09506 Alpha virt. eigenvalues -- 2.10002 2.11048 2.11623 2.13055 2.14389 Alpha virt. eigenvalues -- 2.15058 2.18672 2.19812 2.21801 2.22274 Alpha virt. eigenvalues -- 2.23413 2.24791 2.25748 2.28112 2.28910 Alpha virt. eigenvalues -- 2.29711 2.29843 2.30835 2.31713 2.32097 Alpha virt. eigenvalues -- 2.33850 2.34715 2.37544 2.38780 2.38963 Alpha virt. eigenvalues -- 2.41187 2.41746 2.42219 2.43106 2.43961 Alpha virt. eigenvalues -- 2.45118 2.45853 2.47751 2.50343 2.52067 Alpha virt. eigenvalues -- 2.56638 2.58094 2.59032 2.59156 2.59457 Alpha virt. eigenvalues -- 2.60413 2.60898 2.61448 2.62535 2.63115 Alpha virt. eigenvalues -- 2.64509 2.66009 2.66301 2.66830 2.67051 Alpha virt. eigenvalues -- 2.68151 2.69048 2.69179 2.70795 2.71173 Alpha virt. eigenvalues -- 2.71339 2.72381 2.73553 2.73665 2.75935 Alpha virt. eigenvalues -- 2.76361 2.76566 2.77906 2.78191 2.78757 Alpha virt. eigenvalues -- 2.79172 2.79601 2.80805 2.82534 2.82795 Alpha virt. eigenvalues -- 2.83676 2.84834 2.85228 2.86578 2.87275 Alpha virt. eigenvalues -- 2.88387 2.88476 2.89643 2.90797 2.91804 Alpha virt. eigenvalues -- 2.92086 2.92981 2.95110 2.96399 2.96558 Alpha virt. eigenvalues -- 2.96979 2.98749 2.99533 3.01396 3.01872 Alpha virt. eigenvalues -- 3.04244 3.06137 3.06241 3.07028 3.07663 Alpha virt. eigenvalues -- 3.09621 3.10473 3.11409 3.11603 3.12641 Alpha virt. eigenvalues -- 3.13313 3.14643 3.17796 3.18956 3.19121 Alpha virt. eigenvalues -- 3.19574 3.20439 3.23950 3.25645 3.26435 Alpha virt. eigenvalues -- 3.30858 3.33416 3.35592 3.38393 3.41786 Alpha virt. eigenvalues -- 3.42326 3.45373 3.46756 3.50497 3.51523 Alpha virt. eigenvalues -- 3.53908 3.56415 3.56940 3.60515 3.63696 Alpha virt. eigenvalues -- 3.66211 3.66715 3.67085 3.71377 3.74648 Alpha virt. eigenvalues -- 3.78462 3.80315 3.81133 3.82846 3.84426 Alpha virt. eigenvalues -- 3.85635 3.86694 3.89212 3.89788 3.91353 Alpha virt. eigenvalues -- 3.93395 3.95014 3.95409 3.96694 3.96956 Alpha virt. eigenvalues -- 3.98713 3.99968 4.01256 4.04027 4.05076 Alpha virt. eigenvalues -- 4.07907 4.10723 4.12228 4.13192 4.14243 Alpha virt. eigenvalues -- 4.17158 4.19085 4.23539 4.28319 4.42270 Alpha virt. eigenvalues -- 4.46996 4.55098 4.60240 4.63967 4.80213 Alpha virt. eigenvalues -- 4.81368 4.82661 4.85188 4.86957 5.07019 Alpha virt. eigenvalues -- 5.11497 5.19748 5.43043 5.44666 5.69627 Alpha virt. eigenvalues -- 6.34326 6.41347 6.45131 6.52448 6.68918 Alpha virt. eigenvalues -- 6.78544 8.01214 17.25007 17.48380 17.51611 Alpha virt. eigenvalues -- 23.50776 23.57364 23.69029 23.75779 23.79422 Alpha virt. eigenvalues -- 23.86454 23.87193 23.90787 23.92322 23.93457 Alpha virt. eigenvalues -- 23.94407 23.94500 23.97872 24.00172 24.05222 Alpha virt. eigenvalues -- 24.05939 24.08257 24.09131 24.14974 24.16865 Alpha virt. eigenvalues -- 24.44278 35.47132 35.53113 35.62264 35.67823 Alpha virt. eigenvalues -- 35.87645 49.95615 66.80085 66.84370 189.19017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.977536 -0.000246 -0.000851 0.089784 -0.092734 -0.001948 2 F -0.000246 9.187251 0.000455 -0.000084 0.002165 0.000187 3 F -0.000851 0.000455 9.123689 -0.002454 -0.001883 -0.000152 4 O 0.089784 -0.000084 -0.002454 7.920446 0.200857 0.003598 5 H -0.092734 0.002165 -0.001883 0.200857 0.559842 -0.000619 6 N -0.001948 0.000187 -0.000152 0.003598 -0.000619 6.667221 7 N 0.008491 0.000293 -0.008091 0.015836 -0.011073 -0.031925 8 N 0.048319 -0.000424 0.000970 0.069096 -0.044426 0.000448 9 N 0.179908 -0.000003 -0.003039 0.001770 -0.003855 -0.000099 10 N 0.000025 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000517 -0.001100 -0.000630 -0.003910 0.000443 0.272418 12 C 0.014025 -0.001248 0.000385 -0.005295 0.004840 0.356235 13 C -0.230874 0.000489 0.037723 -0.443133 0.241486 0.016674 14 C -0.250619 0.015822 -0.176616 0.612905 -0.026263 0.054371 15 C 0.231480 -0.049352 -0.731581 0.053833 -0.051931 -0.037660 16 C -0.076542 -0.249817 -0.001895 0.097476 -0.099720 -0.009298 17 C -0.103951 0.482525 -0.030103 0.042865 -0.037678 0.011549 18 C -0.008481 -0.177510 0.097747 0.000050 0.018012 -0.002723 19 C 0.083592 0.005780 -0.350146 0.076967 -0.048034 0.002575 20 C 0.237217 0.001459 0.926818 0.053525 -0.050800 -0.006844 21 C -0.567438 0.004562 0.144063 -0.110427 0.007619 0.023069 22 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0.000000 0.000002 -0.000000 -0.001014 32 H 0.000000 0.474667 0.000502 -0.000450 -0.000202 0.000223 33 H 0.000000 0.000502 0.469371 -0.002685 -0.000011 -0.000262 34 H 0.000002 -0.000450 -0.002685 0.589317 -0.002365 -0.007443 35 H -0.000000 -0.000202 -0.000011 -0.002365 0.573969 0.000175 36 H -0.001014 0.000223 -0.000262 -0.007443 0.000175 0.568735 37 H 0.003449 -0.000000 -0.000226 0.000697 -0.000002 0.000621 38 H 0.038462 0.000000 0.000018 -0.000072 0.000000 -0.000269 39 H -0.130003 -0.000000 -0.000000 -0.000000 -0.000000 0.000018 40 H -0.088817 -0.000000 0.000000 -0.000004 0.000000 0.000946 41 H 0.037671 0.000000 0.000005 0.000107 -0.000019 -0.011303 42 H 0.000014 -0.000778 0.001854 0.007460 -0.001008 -0.030749 43 H 0.000003 0.000480 -0.008884 -0.004767 0.000259 -0.002158 37 38 39 40 41 42 1 S -0.256198 0.052111 -0.001655 -0.000900 0.008492 -0.011457 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000084 3 F -0.000003 0.000004 -0.000000 0.000002 0.000015 -0.025822 4 O -0.000650 0.000049 0.000001 0.000000 0.000059 0.002092 5 H -0.002756 0.000469 -0.000001 0.000013 -0.000152 -0.005023 6 N 0.000002 -0.000000 -0.000000 -0.000000 0.000002 0.008176 7 N 0.000039 -0.000004 0.000000 0.000000 -0.000011 0.008085 8 N 0.000196 -0.000032 0.000000 -0.000003 0.000149 -0.044283 9 N -0.011793 0.004848 -0.000092 -0.000564 0.008870 -0.007030 10 N 0.000022 -0.000536 0.001538 0.001423 -0.000668 -0.000000 11 C 0.000030 0.000000 -0.000000 -0.000000 0.000002 0.003927 12 C -0.000058 -0.000007 0.000000 -0.000000 0.000007 -0.016109 13 C -0.007403 0.001528 -0.000040 0.000058 0.000103 0.273845 14 C 0.006670 -0.004357 0.000399 0.000861 -0.008984 -0.045829 15 C -0.009259 0.001003 -0.000023 0.000332 -0.007229 -0.142997 16 C 0.004803 -0.000701 0.000011 0.000023 -0.000812 -0.000851 17 C 0.001149 -0.000154 0.000002 0.000022 -0.000861 0.016816 18 C -0.000159 0.000025 -0.000001 -0.000014 0.000060 -0.008459 19 C 0.000614 -0.000189 0.000007 -0.000152 0.002689 0.012698 20 C 0.000796 -0.000077 -0.000003 -0.000328 0.004415 -0.005773 21 C 0.004853 0.004489 -0.000139 0.002355 -0.005594 0.178520 22 C 0.184518 -0.091334 0.008472 0.003353 -0.017144 0.120742 23 C 0.653713 -0.073754 0.016713 0.005423 0.004295 0.002206 24 C -0.266262 0.003626 0.005203 0.002458 0.022751 0.018183 25 C -0.088641 -0.038540 0.070795 0.048578 -0.087946 -0.000622 26 C -0.007163 0.525999 -0.032753 0.029168 -0.019166 0.000287 27 C 0.045795 0.011319 0.256810 0.057576 -0.038556 -0.000267 28 C 0.000519 -0.004184 0.000763 -0.030657 -0.044639 -0.000081 29 C -0.002844 -0.049620 0.083803 0.293756 0.063358 -0.000330 30 C -0.077039 0.012582 0.011573 -0.029002 0.431246 -0.001628 31 C 0.003449 0.038462 -0.130003 -0.088817 0.037671 0.000014 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000778 33 H -0.000226 0.000018 -0.000000 0.000000 0.000005 0.001854 34 H 0.000697 -0.000072 -0.000000 -0.000004 0.000107 0.007460 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000019 -0.001008 36 H 0.000621 -0.000269 0.000018 0.000946 -0.011303 -0.030749 37 H 0.444578 -0.036554 0.005706 -0.000444 0.002199 0.000085 38 H -0.036554 0.590616 -0.037121 0.003840 -0.007335 -0.000031 39 H 0.005706 -0.037121 0.495206 -0.003989 0.003645 0.000000 40 H -0.000444 0.003840 -0.003989 0.491027 -0.026483 -0.000019 41 H 0.002199 -0.007335 0.003645 -0.026483 0.497769 0.000546 42 H 0.000085 -0.000031 0.000000 -0.000019 0.000546 0.475342 43 H 0.000035 0.000185 -0.000006 0.000041 -0.000727 -0.028950 43 1 S -0.041595 2 F 0.000013 3 F 0.009072 4 O 0.003849 5 H 0.004653 6 N -0.000118 7 N -0.008700 8 N -0.014260 9 N 0.005172 10 N 0.000000 11 C -0.005636 12 C -0.000226 13 C 0.494273 14 C 0.117980 15 C -0.018428 16 C 0.031590 17 C 0.024914 18 C -0.002401 19 C -0.024908 20 C -0.099218 21 C -0.119287 22 C -0.078782 23 C 0.048078 24 C -0.054862 25 C -0.002453 26 C 0.000523 27 C 0.000503 28 C -0.000154 29 C 0.000213 30 C -0.003598 31 C 0.000003 32 H 0.000480 33 H -0.008884 34 H -0.004767 35 H 0.000259 36 H -0.002158 37 H 0.000035 38 H 0.000185 39 H -0.000006 40 H 0.000041 41 H -0.000727 42 H -0.028950 43 H 0.508706 Mulliken charges: 1 1 S -0.440432 2 F -0.189226 3 F -0.120542 4 O -0.173462 5 H 0.255670 6 N -0.221076 7 N -0.127084 8 N 0.120525 9 N 0.282213 10 N -0.224937 11 C -0.111210 12 C 0.037174 13 C -0.665276 14 C 0.817091 15 C 1.366114 16 C -0.132436 17 C -0.567736 18 C 0.024182 19 C -0.391249 20 C -1.073301 21 C -0.468556 22 C 0.184454 23 C 0.765999 24 C -0.904383 25 C 0.875164 26 C -0.603017 27 C -0.747751 28 C 2.150700 29 C -0.507242 30 C -0.252729 31 C -1.783845 32 H 0.200855 33 H 0.202566 34 H 0.194952 35 H 0.226268 36 H 0.310346 37 H 0.406362 38 H 0.093695 39 H 0.245160 40 H 0.240122 41 H 0.189176 42 H 0.247128 43 H 0.269575 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.440432 2 F -0.189226 3 F -0.120542 4 O 0.082208 6 N -0.221076 7 N -0.127084 8 N 0.120525 9 N 0.282213 10 N -0.224937 11 C 0.089645 12 C 0.239740 13 C -0.148574 14 C 0.817091 15 C 1.366114 16 C 0.062516 17 C -0.567736 18 C 0.250449 19 C -0.391249 20 C -1.073301 21 C -0.158210 22 C 0.184454 23 C 1.172361 24 C -0.904383 25 C 0.875164 26 C -0.509322 27 C -0.502591 28 C 2.150700 29 C -0.267120 30 C -0.063553 31 C -1.783845 Electronic spatial extent (au): = 102051.7256 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6357 Y= -12.2206 Z= 10.1830 Tot= 15.9198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.9437 YY= -371.4950 ZZ= -143.5966 XY= -11.2801 XZ= 44.8908 YZ= -22.3827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.7347 YY= -136.8166 ZZ= 91.0818 XY= -11.2801 XZ= 44.8908 YZ= -22.3827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1190.1637 YYY= -6471.8192 ZZZ= -4872.7220 XYY= -618.6967 XXY= -1451.8053 XXZ= -1168.2486 XZZ= 125.8963 YZZ= -2117.3393 YYZ= -2088.1352 XYZ= 215.7180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8217.9488 YYYY= -91846.4363 ZZZZ= -109789.6601 XXXY= -8599.3502 XXXZ= -5510.0782 YYYX= -11680.0963 YYYZ= -40024.2309 ZZZX= -466.1697 ZZZY= -50421.9507 XXYY= -13006.0848 XXZZ= -12620.4969 YYZZ= -35228.1173 XXYZ= -9226.2608 YYXZ= -1108.7939 ZZXY= 272.5511 N-N= 2.788482491127D+03 E-N=-9.688973863359D+03 KE= 1.749245353703D+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=tetrahydrofuran)\\gaussian input\\0,1\S,2.1060347411,5.3 417051702,7.7102660877\F,-0.4175047098,7.4536936854,1.4438967145\F,2.9 344683372,10.1784758078,4.7868462893\O,2.6828602424,5.9206199421,5.020 6771617\H,1.7489134612,5.7220841395,4.8784347775\N,5.3128196203,6.0406 632103,1.6767627609\N,4.9595034764,8.1098712097,2.5167652294\N,4.77818 88415,7.1657076318,3.4819635533\N,1.8659216529,7.7281579962,8.74570627 87\N,-0.0259248226,9.1363881663,15.989376191\C,5.2763046662,7.38632615 96,1.4586270893\C,4.9930782034,5.9406741065,2.9556666045\C,4.399501575 ,7.5330324795,4.8326280561\C,2.8776571993,7.3236862136,5.1111763412\C, 1.9849846184,8.1132424321,4.0903256365\C,1.1478626268,7.4214640964,3.2 055096957\C,0.3902654817,8.1475075178,2.3010742742\C,0.3867827161,9.53 96710291,2.2697197927\C,1.2378187055,10.228443882,3.1247232794\C,2.013 799374,9.5059607604,3.9861581634\C,2.5300585896,7.8379629148,6.4610772 622\C,2.1661844645,7.1224213357,7.5813441596\C,1.6895648368,5.50669411 97,9.3356638473\C,1.6073952992,6.8601366673,9.7273771341\C,1.257771029 6,7.3320396029,11.0800079511\C,1.1080066137,6.4376368092,12.1506836108 \C,0.7780166245,6.8978148086,13.4169992209\C,0.5913780468,8.2707570394 ,13.6321805902\C,0.7400054807,9.1742000697,12.5686097342\C,1.071064733 3,8.7047232459,11.3072772241\C,0.2500878308,8.7494329063,14.9356030871 \H,5.4935567206,7.8401607682,0.5036592827\H,4.9081761349,5.0328346078, 3.5308337322\H,1.1006703064,6.3418978289,3.1642694251\H,-0.3126189148, 10.0437781621,1.6073705001\H,2.5603213502,8.912530587,6.5956512529\H,1 .5140193634,4.630989329,9.9418024671\H,1.2538230407,5.374412761,12.010 5833719\H,0.6665579438,6.2008684897,14.2375085498\H,0.5957822573,10.23 40480381,12.7351169393\H,1.1855227318,9.3991504249,10.4859355742\H,4.6 722041504,8.5736757547,4.9796013564\H,4.9541143589,6.9104580931,5.5355 397497\\Version=ES64L-G16RevA.03\HF=-1755.1277522\RMSD=6.802e-09\RMSF= 6.614e-06\Dipole=0.2500888,-4.8079676,4.0062816\Quadrupole=34.0026467, -101.7197593,67.7171125,-8.3864973,33.3752414,-16.6409857\PG=C01 [X(C2 1H13F2N5O1S1)]\\@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 19 hours 18 minutes 9.0 seconds. Elapsed time: 0 days 4 hours 49 minutes 51.1 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 22:46:55 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-44076.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1060347411,5.3417051702,7.7102660877 F,0,-0.4175047098,7.4536936854,1.4438967145 F,0,2.9344683372,10.1784758078,4.7868462893 O,0,2.6828602424,5.9206199421,5.0206771617 H,0,1.7489134612,5.7220841395,4.8784347775 N,0,5.3128196203,6.0406632103,1.6767627609 N,0,4.9595034764,8.1098712097,2.5167652294 N,0,4.7781888415,7.1657076318,3.4819635533 N,0,1.8659216529,7.7281579962,8.7457062787 N,0,-0.0259248226,9.1363881663,15.989376191 C,0,5.2763046662,7.3863261596,1.4586270893 C,0,4.9930782034,5.9406741065,2.9556666045 C,0,4.399501575,7.5330324795,4.8326280561 C,0,2.8776571993,7.3236862136,5.1111763412 C,0,1.9849846184,8.1132424321,4.0903256365 C,0,1.1478626268,7.4214640964,3.2055096957 C,0,0.3902654817,8.1475075178,2.3010742742 C,0,0.3867827161,9.5396710291,2.2697197927 C,0,1.2378187055,10.228443882,3.1247232794 C,0,2.013799374,9.5059607604,3.9861581634 C,0,2.5300585896,7.8379629148,6.4610772622 C,0,2.1661844645,7.1224213357,7.5813441596 C,0,1.6895648368,5.5066941197,9.3356638473 C,0,1.6073952992,6.8601366673,9.7273771341 C,0,1.2577710296,7.3320396029,11.0800079511 C,0,1.1080066137,6.4376368092,12.1506836108 C,0,0.7780166245,6.8978148086,13.4169992209 C,0,0.5913780468,8.2707570394,13.6321805902 C,0,0.7400054807,9.1742000697,12.5686097342 C,0,1.0710647333,8.7047232459,11.3072772241 C,0,0.2500878308,8.7494329063,14.9356030871 H,0,5.4935567206,7.8401607682,0.5036592827 H,0,4.9081761349,5.0328346078,3.5308337322 H,0,1.1006703064,6.3418978289,3.1642694251 H,0,-0.3126189148,10.0437781621,1.6073705001 H,0,2.5603213502,8.912530587,6.5956512529 H,0,1.5140193634,4.630989329,9.9418024671 H,0,1.2538230407,5.374412761,12.0105833719 H,0,0.6665579438,6.2008684897,14.2375085498 H,0,0.5957822573,10.2340480381,12.7351169393 H,0,1.1855227318,9.3991504249,10.4859355742 H,0,4.6722041504,8.5736757547,4.9796013564 H,0,4.9541143589,6.9104580931,5.5355397497 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7864 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.686 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.367 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9654 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4194 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3637 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3221 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3623 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3204 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3505 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.45 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3464 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3357 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.156 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0781 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5612 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0858 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0905 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5692 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4858 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3969 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3853 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3925 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3891 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0872 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3661 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3782 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0834 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4114 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0794 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4746 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4031 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4038 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3872 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0823 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4022 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0823 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4034 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.386 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0825 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8738 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 110.2099 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8789 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.7045 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3527 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.274 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3705 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.7299 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.7682 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.4361 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.7943 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2955 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.7874 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.917 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.7548 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.655 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.8412 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4378 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7094 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.4009 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7705 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.1984 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.5903 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.7762 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.1046 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.4879 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1589 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.5766 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.2318 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7103 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.9007 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.3239 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 117.8101 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.4607 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.6859 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.7056 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.6126 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.6282 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.287 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.8747 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 118.8478 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 124.2351 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.3583 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7204 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9211 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.2434 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.8096 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8874 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 112.0729 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.1427 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7828 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.0763 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.8028 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.1177 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.4165 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5341 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0494 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6985 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8676 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.4324 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7741 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.1948 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.031 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9959 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9637 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0404 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7974 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9741 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2285 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6845 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.3906 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 119.9247 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9983 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9943 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4137 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8069 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0704 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.6393 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -160.6714 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -39.2075 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 80.2083 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1387 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7243 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.1515 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.9848 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0324 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.4796 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.0672 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6603 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1224 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.9924 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.5112 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.6188 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.8438 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.2208 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.7063 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -78.4816 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 159.4539 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 40.9683 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6607 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6848 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6181 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.996 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.3034 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.4376 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.5811 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.214 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.045 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.0985 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.7998 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.5408 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.3157 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -1.5402 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.401 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 115.8166 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.0442 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -123.9008 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.2384 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.3341 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.5162 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.5676 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.5821 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.0775 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.7728 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.8826 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.8698 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -0.9099 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 176.1029 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.4281 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -178.9755 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.4917 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.1046 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.8298 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.5789 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.6788 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7298 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.4355 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.1564 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.0113 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.3968 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.8289 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.4693 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.8412 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.711 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.5664 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.4636 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.5811 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.3889 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2915 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6468 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.2367 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.1185 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -173.8755 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 6.053 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 6.8098 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -173.2616 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.9611 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4804 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.11 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.4485 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9009 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0465 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1688 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9767 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) 0.0085 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.872 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.5776 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.3029 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.071 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9495 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8097 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1698 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.013 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9966 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9925 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0239 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.108 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9616 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8756 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0219 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 2.106035 5.341705 7.710266 2 9 0 -0.417505 7.453694 1.443897 3 9 0 2.934468 10.178476 4.786846 4 8 0 2.682860 5.920620 5.020677 5 1 0 1.748913 5.722084 4.878435 6 7 0 5.312820 6.040663 1.676763 7 7 0 4.959503 8.109871 2.516765 8 7 0 4.778189 7.165708 3.481964 9 7 0 1.865922 7.728158 8.745706 10 7 0 -0.025925 9.136388 15.989376 11 6 0 5.276305 7.386326 1.458627 12 6 0 4.993078 5.940674 2.955667 13 6 0 4.399502 7.533032 4.832628 14 6 0 2.877657 7.323686 5.111176 15 6 0 1.984985 8.113242 4.090326 16 6 0 1.147863 7.421464 3.205510 17 6 0 0.390265 8.147508 2.301074 18 6 0 0.386783 9.539671 2.269720 19 6 0 1.237819 10.228444 3.124723 20 6 0 2.013799 9.505961 3.986158 21 6 0 2.530059 7.837963 6.461077 22 6 0 2.166184 7.122421 7.581344 23 6 0 1.689565 5.506694 9.335664 24 6 0 1.607395 6.860137 9.727377 25 6 0 1.257771 7.332040 11.080008 26 6 0 1.108007 6.437637 12.150684 27 6 0 0.778017 6.897815 13.416999 28 6 0 0.591378 8.270757 13.632181 29 6 0 0.740005 9.174200 12.568610 30 6 0 1.071065 8.704723 11.307277 31 6 0 0.250088 8.749433 14.935603 32 1 0 5.493557 7.840161 0.503659 33 1 0 4.908176 5.032835 3.530834 34 1 0 1.100670 6.341898 3.164269 35 1 0 -0.312619 10.043778 1.607371 36 1 0 2.560321 8.912531 6.595651 37 1 0 1.514019 4.630989 9.941802 38 1 0 1.253823 5.374413 12.010583 39 1 0 0.666558 6.200868 14.237509 40 1 0 0.595782 10.234048 12.735117 41 1 0 1.185523 9.399150 10.485936 42 1 0 4.672204 8.573676 4.979601 43 1 0 4.954114 6.910458 5.535540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077862 0.000000 3 F 5.712008 5.462186 0.000000 4 O 2.811007 4.975534 4.271688 0.000000 5 H 2.879495 4.414509 4.612305 0.965353 0.000000 6 N 6.868419 5.906564 5.696549 4.255921 4.801419 7 N 6.540449 5.522122 3.678744 4.030571 4.646170 8 N 5.324090 5.588549 3.765474 2.882410 3.634651 9 N 2.612460 7.655442 4.776863 4.220240 4.358189 10 N 9.353531 14.647722 11.633854 11.746959 11.758424 11 C 7.301649 5.694227 4.935316 4.643538 5.187222 12 C 5.594640 5.817997 5.054706 3.098674 3.777489 13 C 4.282839 5.890106 3.024366 2.362646 3.210491 14 C 3.358410 4.931930 2.873716 1.419412 1.973160 15 C 4.560706 3.634631 2.377362 2.481971 2.528732 16 C 5.053348 2.356840 3.646053 2.811331 2.459234 17 C 6.330541 1.366976 4.095957 4.196577 3.790962 18 C 7.083664 2.383309 3.637953 5.092865 4.820245 19 C 6.757308 3.642048 2.375662 4.923427 4.862510 20 C 5.587353 4.072608 1.393201 3.791113 3.896671 21 C 2.823397 5.831629 2.905959 2.402978 2.755338 22 C 1.786390 6.667342 4.211763 2.875464 3.072585 23 C 1.685997 8.397055 6.638303 4.447143 4.462825 24 C 2.573521 8.548016 6.097651 4.918571 4.982713 25 C 4.004515 9.781410 7.107559 6.382670 6.425939 26 C 4.681286 10.862543 8.459074 7.320141 7.335420 27 C 6.062336 12.045475 9.481169 8.664962 8.673642 28 C 6.778097 12.257231 9.347160 9.168175 9.190413 29 C 6.336999 11.316325 8.147397 8.445813 8.489628 30 C 5.031853 10.053218 6.939758 7.061902 7.119384 31 C 8.201380 13.570216 10.594590 10.593692 10.609333 32 H 8.345823 5.997837 5.510203 5.655803 6.135736 33 H 5.041334 6.211179 5.652496 2.821317 3.503146 34 H 4.762061 2.549633 4.551363 2.475288 1.934619 35 H 8.074943 2.597357 4.546514 6.133840 5.798863 36 H 3.768227 6.126682 2.239281 3.383355 3.712972 37 H 2.415648 9.160396 7.704924 5.219848 5.184916 38 H 4.384069 10.898239 8.836626 7.155367 7.157760 39 H 6.739076 12.900437 10.501419 9.438962 9.433610 40 H 7.173912 11.672565 8.285382 9.081527 9.133180 41 H 5.001454 9.386851 6.012136 6.649154 6.729212 42 H 4.948473 6.297674 2.373239 3.316305 4.085026 43 H 3.911774 6.774285 3.914007 2.530506 3.480996 6 7 8 9 10 6 N 0.000000 7 N 2.260986 0.000000 8 N 2.193241 1.362324 0.000000 9 N 8.043551 6.965318 6.041907 0.000000 10 N 15.586424 14.402065 13.542469 7.617936 0.000000 11 C 1.363717 1.320431 2.095396 8.052893 15.566600 12 C 1.322054 2.213409 1.350508 6.819000 14.327615 13 C 3.608435 2.451442 1.450044 4.665756 12.109012 14 C 4.401291 3.418061 2.508249 3.794340 11.404030 15 C 4.603841 3.365095 3.011630 4.672797 12.111069 16 C 4.646563 3.934067 3.649809 5.594948 12.951679 17 C 5.390742 4.574481 4.648903 6.624704 13.730284 18 C 6.071284 4.797409 5.137089 6.885335 13.731786 19 C 6.019944 4.325379 4.694912 6.183963 12.972622 20 C 5.312733 3.575661 3.656890 5.082888 12.180899 21 C 5.819253 4.640445 3.792247 2.381736 9.950248 22 C 6.777580 5.867508 4.861004 1.346408 8.919440 23 C 8.489515 7.997900 6.823323 2.305223 7.771066 24 C 8.900230 8.049310 7.010884 1.335655 6.860152 25 C 10.321438 9.361462 8.375636 2.444529 5.385670 26 C 11.293408 10.509176 9.441771 3.719375 4.827486 27 C 12.614765 11.737505 10.713453 4.867647 3.503520 28 C 13.045970 11.943989 11.035281 5.079026 2.585875 29 C 12.221375 10.953380 10.144363 4.239495 3.505670 30 C 10.855253 9.630520 8.794707 2.854317 4.828227 31 C 14.448721 13.297186 12.417638 6.478329 1.156008 32 H 2.155697 2.100131 3.136389 9.005755 16.490977 33 H 2.148728 3.240235 2.137389 6.611730 14.014271 34 H 4.477234 4.293668 3.782028 5.801704 13.174284 35 H 6.904731 5.688785 6.141149 7.814344 14.413453 36 H 6.326084 4.799755 4.203020 2.551013 9.745812 37 H 9.204833 8.894108 7.668710 3.338703 7.696960 38 H 11.122373 10.552127 9.400386 4.071143 5.623256 39 H 13.393496 12.627331 11.555006 5.825030 3.487958 40 H 12.732718 11.312334 10.607926 4.879358 3.490212 41 H 10.291528 8.911389 8.182368 2.506702 5.641321 42 H 4.211328 2.522542 2.058282 4.772176 11.983497 43 H 3.971822 3.248326 2.076843 4.528878 11.791448 11 12 13 14 15 11 C 0.000000 12 C 2.100299 0.000000 13 C 3.489153 2.531980 0.000000 14 C 4.370189 3.321739 1.561226 0.000000 15 C 4.276334 3.880223 2.591823 1.569203 0.000000 16 C 4.482953 4.128056 3.637735 2.575522 1.400796 17 C 5.016223 5.146308 4.781247 3.842196 2.397024 18 C 5.403905 5.885683 5.166915 4.380516 2.811326 19 C 5.211802 5.702238 4.492040 3.882355 2.442278 20 C 4.639526 4.759126 3.209444 2.602737 1.396906 21 C 5.724539 4.685518 2.497928 1.485779 2.448131 22 C 6.872420 5.548400 3.565354 2.578455 3.633424 23 C 8.856942 7.197632 5.632685 4.749665 5.864720 24 C 9.061457 7.626554 5.675140 4.810172 5.786985 25 C 10.427010 9.049494 6.995758 6.184743 7.070698 26 C 11.514981 9.994453 8.098628 7.312415 8.279258 27 C 12.785770 11.319114 9.338634 8.577677 9.482662 28 C 13.073873 11.781010 9.616557 8.873079 9.644374 29 C 12.132857 10.997863 8.713826 7.975417 8.634634 30 C 10.789723 9.631799 7.373767 6.600205 7.298595 31 C 14.448176 13.187265 10.989421 10.269189 11.001575 32 H 1.079411 3.141794 4.475629 5.323428 5.024821 33 H 3.157290 1.078053 2.864334 3.445068 4.283339 34 H 4.629899 3.918588 3.883878 2.812834 2.185693 35 H 6.190335 6.841329 6.237805 5.463828 3.894999 36 H 6.007902 5.291477 2.897214 2.197452 2.691938 37 H 9.680441 7.913610 6.546108 5.696058 6.825517 38 H 11.470481 9.812961 8.128836 7.351076 8.412269 39 H 13.636528 12.085795 10.205945 9.457252 10.409647 40 H 12.536987 11.550191 9.176769 8.473584 9.008891 41 H 10.113271 9.119402 6.765496 6.004907 6.572406 42 H 3.764571 3.336461 1.085775 2.190932 2.867745 43 H 4.117217 2.756401 1.090541 2.159286 3.514408 16 17 18 19 20 16 C 0.000000 17 C 1.385314 0.000000 18 C 2.437570 1.392521 0.000000 19 C 2.809583 2.393124 1.389137 0.000000 20 C 2.388385 2.705691 2.365265 1.366089 0.000000 21 C 3.561272 4.688300 5.005689 4.302969 3.028855 22 C 4.502703 5.664445 6.101043 5.510963 4.316230 23 C 6.445043 7.625452 8.239521 7.815035 6.687038 24 C 6.562089 7.634704 8.017883 7.421396 6.334599 25 C 7.875773 8.859302 9.124332 8.466174 7.457896 26 C 8.999202 10.022655 10.381533 9.790558 8.768954 27 C 10.231594 11.192670 11.462736 10.827532 9.862573 28 C 10.475993 11.333561 11.434925 10.707805 9.828263 29 C 9.534468 10.324665 10.311424 9.515579 8.682804 30 C 8.203127 9.049070 9.101803 8.324886 7.424925 31 C 11.839113 12.649636 12.691247 11.944035 11.116355 32 H 5.134234 5.419294 5.664490 5.539420 5.197249 33 H 4.466693 5.623612 6.507302 6.374230 5.347298 34 H 1.081384 2.123678 3.396411 3.889166 3.394201 35 H 3.400527 2.138016 1.087195 2.177227 3.370475 36 H 3.963758 4.872145 4.881727 3.940556 2.731355 37 H 7.300579 8.485838 9.177509 8.824985 7.712641 38 H 9.040518 10.134612 10.629467 10.125235 9.057519 39 H 11.109748 12.097281 12.427946 11.833922 10.854901 40 H 9.951323 10.642609 10.490490 9.631818 8.892984 41 H 7.544353 8.318113 8.256145 7.407963 6.553210 42 H 4.110472 5.068641 5.161535 4.239556 2.987173 43 H 4.491962 5.728942 6.199908 5.534611 4.216950 21 22 23 24 25 21 C 0.000000 22 C 1.378188 0.000000 23 C 3.795325 2.432155 0.000000 24 C 3.532162 2.233046 1.411382 0.000000 25 C 4.817592 3.620746 2.561458 1.474632 0.000000 26 C 6.029491 4.739993 3.021457 2.510042 1.403115 27 C 7.234527 6.002693 4.407203 3.781878 2.424921 28 C 7.441137 6.356989 5.225525 4.274299 2.799796 29 C 6.503212 5.578226 4.980382 3.765615 2.424370 30 C 5.134743 4.193512 3.807518 2.487214 1.403841 31 C 8.823074 7.771983 6.629236 5.704151 4.229662 32 H 6.653808 7.853673 9.895440 10.056822 11.404351 33 H 4.702182 5.318978 6.654326 7.254746 8.694931 34 H 3.892339 4.610324 6.255435 6.603009 7.978971 35 H 6.041929 7.096982 9.182613 8.930651 9.977500 36 H 1.083384 2.081208 4.457085 3.863689 4.929913 37 H 4.840709 3.493468 1.079388 2.241382 2.942252 38 H 6.204424 4.848309 2.713404 2.746893 2.167554 39 H 8.162450 6.884959 5.055344 4.654148 3.405714 40 H 6.989007 6.221717 5.924569 4.631753 3.405770 41 H 4.521567 3.818618 4.090037 2.683278 2.151997 42 H 2.706443 3.892986 6.105554 5.905137 7.100350 43 H 2.755527 3.464505 5.202767 5.364193 6.676961 26 27 28 29 30 26 C 0.000000 27 C 1.387160 0.000000 28 C 2.412896 1.402179 0.000000 29 C 2.792645 2.429638 1.403382 0.000000 30 C 2.419169 2.793156 2.413214 1.385990 0.000000 31 C 3.719705 2.452215 1.429867 2.454201 3.720316 32 H 12.524109 13.779647 14.020515 13.036063 11.705728 33 H 9.524525 10.875322 11.452340 10.779886 9.416967 34 H 8.986927 10.272858 10.656315 9.828206 8.478938 35 H 11.233160 12.270041 12.188391 11.045947 9.889178 36 H 6.252416 7.332563 7.334941 6.249660 4.945755 37 H 2.882356 4.213928 5.264795 5.304713 4.319264 38 H 1.082283 2.127240 3.384852 3.874763 3.408667 39 H 2.146107 1.082309 2.157895 3.410472 3.875457 40 H 3.875135 3.410077 2.158531 1.082498 2.145566 41 H 3.398229 3.874774 3.394869 2.141640 1.081634 42 H 8.287978 9.442610 9.571417 8.568306 7.281817 43 H 7.666566 8.919493 9.297283 8.505722 7.184039 31 32 33 34 35 31 C 0.000000 32 H 15.381864 0.000000 33 H 12.867776 4.169836 0.000000 34 H 12.045082 5.349868 4.042909 0.000000 35 H 13.402752 6.307597 7.487721 4.257375 0.000000 36 H 8.655552 6.845890 5.473351 4.529141 5.866554 37 H 6.595237 10.733781 7.265143 7.002358 10.104338 38 H 4.577552 12.508579 9.239974 8.900379 11.510150 39 H 2.675063 14.649430 11.575341 11.082643 13.238094 40 H 2.676887 13.391320 11.417889 10.344316 11.166384 41 H 4.593116 10.983417 9.016446 7.934783 9.027120 42 H 10.895319 4.609417 3.833036 4.586079 6.195289 43 H 10.671030 5.145402 2.747076 4.560177 7.279196 36 37 38 39 40 36 H 0.000000 37 H 5.533812 0.000000 38 H 6.598993 2.213647 0.000000 39 H 8.326910 4.651430 2.446856 0.000000 40 H 6.580187 6.327719 4.957219 4.304501 0.000000 41 H 4.154658 4.810338 4.304385 4.957079 2.470560 42 H 2.680763 7.081126 8.447208 10.362638 8.917515 43 H 3.295812 6.037001 7.614314 9.726814 9.048493 41 42 43 41 H 0.000000 42 H 6.569480 0.000000 43 H 6.700917 1.776185 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): 0.3065779 0.0580409 0.0548458 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 2788.4824911267 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.62D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44076.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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2354 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2361 1475. Error on total polarization charges = 0.02198 SCF Done: E(RB3LYP) = -1755.12775224 A.U. after 2 cycles NFock= 2 Conv=0.43D-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 0.13736530D+03 **** Warning!!: The smallest alpha delta epsilon is 0.30864173D-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= 7.4257, EpsInf= 1.9740) 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= 7.4257, EpsInf= 1.9740) 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= 2.81D+03 2.90D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 8.07D+02 5.03D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 9.36D+00 3.12D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.60D-02 2.23D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.32D-04 1.20D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.39D-07 5.18D-05. 83 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 8.65D-10 2.45D-06. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.31D-12 9.55D-08. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 1.25D-13 2.58D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 3.14D-14 1.34D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 7.39D-14 1.66D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 5.48D-14 1.21D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 6.03D-14 2.05D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 5.96D-14 2.12D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 8.21D-15 6.10D-09. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 8.14D-14 2.12D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 2.42D-14 1.13D-08. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 2.59D-14 1.13D-08. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 3.54D-14 1.41D-08. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 5.43D-14 1.44D-08. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 1.41D-14 7.84D-09. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 9.56D-14 2.02D-08. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 3.89D-14 1.33D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 6.03D-14 1.58D-08. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 7.31D-14 2.00D-08. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 4.50D-14 1.49D-08. 3 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 8.62D-14 1.68D-08. 3 vectors produced by pass 27 Test12= 6.97D-14 1.00D-09 XBig12= 2.72D-14 1.05D-08. 3 vectors produced by pass 28 Test12= 6.97D-14 1.00D-09 XBig12= 7.33D-14 1.57D-08. 3 vectors produced by pass 29 Test12= 6.97D-14 1.00D-09 XBig12= 3.46D-14 1.16D-08. 3 vectors produced by pass 30 Test12= 6.97D-14 1.00D-09 XBig12= 4.12D-14 1.02D-08. 3 vectors produced by pass 31 Test12= 6.97D-14 1.00D-09 XBig12= 4.43D-14 1.44D-08. 3 vectors produced by pass 32 Test12= 6.97D-14 1.00D-09 XBig12= 1.79D-14 8.12D-09. 3 vectors produced by pass 33 Test12= 6.97D-14 1.00D-09 XBig12= 7.46D-14 1.48D-08. 3 vectors produced by pass 34 Test12= 6.97D-14 1.00D-09 XBig12= 3.50D-14 9.37D-09. 3 vectors produced by pass 35 Test12= 6.97D-14 1.00D-09 XBig12= 3.98D-14 1.34D-08. 3 vectors produced by pass 36 Test12= 6.97D-14 1.00D-09 XBig12= 3.38D-14 1.13D-08. 3 vectors produced by pass 37 Test12= 6.97D-14 1.00D-09 XBig12= 1.38D-14 6.76D-09. 3 vectors produced by pass 38 Test12= 6.97D-14 1.00D-09 XBig12= 6.54D-14 1.52D-08. 3 vectors produced by pass 39 Test12= 6.97D-14 1.00D-09 XBig12= 2.33D-14 7.48D-09. 3 vectors produced by pass 40 Test12= 6.97D-14 1.00D-09 XBig12= 5.17D-14 1.17D-08. 3 vectors produced by pass 41 Test12= 6.97D-14 1.00D-09 XBig12= 7.33D-14 1.96D-08. 3 vectors produced by pass 42 Test12= 6.97D-14 1.00D-09 XBig12= 5.58D-14 1.30D-08. 3 vectors produced by pass 43 Test12= 6.97D-14 1.00D-09 XBig12= 5.86D-14 1.14D-08. 3 vectors produced by pass 44 Test12= 6.97D-14 1.00D-09 XBig12= 2.68D-14 8.39D-09. 3 vectors produced by pass 45 Test12= 6.97D-14 1.00D-09 XBig12= 6.74D-14 1.70D-08. 3 vectors produced by pass 46 Test12= 6.97D-14 1.00D-09 XBig12= 2.87D-14 9.57D-09. 3 vectors produced by pass 47 Test12= 6.97D-14 1.00D-09 XBig12= 2.20D-14 9.26D-09. 3 vectors produced by pass 48 Test12= 6.97D-14 1.00D-09 XBig12= 2.83D-14 7.46D-09. 3 vectors produced by pass 49 Test12= 6.97D-14 1.00D-09 XBig12= 1.44D-14 7.12D-09. 3 vectors produced by pass 50 Test12= 6.97D-14 1.00D-09 XBig12= 1.40D-14 6.18D-09. 2 vectors produced by pass 51 Test12= 6.97D-14 1.00D-09 XBig12= 1.64D-14 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 992 with 132 vectors. Isotropic polarizability for W= 0.000000 716.71 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 -- -88.93994 -24.69466 -24.68497 -19.17261 -14.41695 Alpha occ. eigenvalues -- -14.36572 -14.35246 -14.33521 -14.32085 -10.30000 Alpha occ. eigenvalues -- -10.28697 -10.26972 -10.26696 -10.26604 -10.25710 Alpha occ. eigenvalues -- -10.25531 -10.25129 -10.24737 -10.24191 -10.23471 Alpha occ. eigenvalues -- -10.23067 -10.23062 -10.22149 -10.21737 -10.21635 Alpha occ. eigenvalues -- -10.21434 -10.20945 -10.19724 -10.18643 -10.16005 Alpha occ. eigenvalues -- -8.02503 -5.98729 -5.98358 -5.98215 -1.22995 Alpha occ. eigenvalues -- -1.21599 -1.09802 -1.08358 -1.01990 -0.93711 Alpha occ. eigenvalues -- -0.92440 -0.90371 -0.88227 -0.86413 -0.85817 Alpha occ. eigenvalues -- -0.85305 -0.82257 -0.79008 -0.78887 -0.76114 Alpha occ. eigenvalues -- -0.75127 -0.73593 -0.68803 -0.67879 -0.64992 Alpha occ. eigenvalues -- -0.64669 -0.63199 -0.62238 -0.61988 -0.60920 Alpha occ. eigenvalues -- -0.59741 -0.58444 -0.56728 -0.56180 -0.54626 Alpha occ. eigenvalues -- -0.53808 -0.53018 -0.51989 -0.51166 -0.50724 Alpha occ. eigenvalues -- -0.49684 -0.48518 -0.47785 -0.47559 -0.47125 Alpha occ. eigenvalues -- -0.46988 -0.45996 -0.45759 -0.45077 -0.44754 Alpha occ. eigenvalues -- -0.44267 -0.43851 -0.43448 -0.42814 -0.42634 Alpha occ. eigenvalues -- -0.42315 -0.40637 -0.40005 -0.39371 -0.39039 Alpha occ. eigenvalues -- -0.38886 -0.38158 -0.37544 -0.36288 -0.35946 Alpha occ. eigenvalues -- -0.34897 -0.34206 -0.33974 -0.33224 -0.32797 Alpha occ. eigenvalues -- -0.30871 -0.29942 -0.29442 -0.28573 -0.27555 Alpha occ. eigenvalues -- -0.26769 -0.24939 -0.20419 Alpha virt. eigenvalues -- -0.17333 -0.09475 -0.04941 -0.03777 -0.02371 Alpha virt. eigenvalues -- -0.02228 -0.01886 -0.01477 -0.00783 -0.00559 Alpha virt. eigenvalues -- 0.00214 0.00308 0.00738 0.00883 0.01140 Alpha virt. eigenvalues -- 0.01272 0.01980 0.02165 0.02511 0.02827 Alpha virt. eigenvalues -- 0.03014 0.03336 0.03665 0.03948 0.04401 Alpha virt. eigenvalues -- 0.04612 0.04956 0.05255 0.05734 0.05921 Alpha virt. eigenvalues -- 0.06197 0.06487 0.06592 0.06844 0.07285 Alpha virt. eigenvalues -- 0.07495 0.07748 0.08111 0.08334 0.08484 Alpha virt. eigenvalues -- 0.08734 0.09220 0.09650 0.09701 0.10061 Alpha virt. eigenvalues -- 0.10298 0.10412 0.10594 0.10729 0.11172 Alpha virt. eigenvalues -- 0.11333 0.11763 0.12024 0.12183 0.12301 Alpha virt. eigenvalues -- 0.12521 0.12650 0.12717 0.12933 0.13015 Alpha virt. eigenvalues -- 0.13176 0.13399 0.13510 0.13797 0.13902 Alpha virt. eigenvalues -- 0.14108 0.14169 0.14509 0.14766 0.14892 Alpha virt. eigenvalues -- 0.15272 0.15490 0.15606 0.15921 0.16045 Alpha virt. eigenvalues -- 0.16394 0.16567 0.16852 0.17275 0.17537 Alpha virt. eigenvalues -- 0.17745 0.18153 0.18293 0.18487 0.18589 Alpha virt. eigenvalues -- 0.18747 0.18937 0.19119 0.19526 0.19668 Alpha virt. eigenvalues -- 0.20048 0.20203 0.20430 0.20535 0.20953 Alpha virt. eigenvalues -- 0.21054 0.21550 0.21887 0.22134 0.22401 Alpha virt. eigenvalues -- 0.22635 0.22696 0.22880 0.23222 0.23302 Alpha virt. eigenvalues -- 0.23574 0.23947 0.24103 0.24143 0.24435 Alpha virt. eigenvalues -- 0.24845 0.24994 0.25150 0.25592 0.25721 Alpha virt. eigenvalues -- 0.25903 0.26068 0.26351 0.26483 0.26704 Alpha virt. eigenvalues -- 0.27008 0.27218 0.27431 0.27850 0.28182 Alpha virt. eigenvalues -- 0.28414 0.28622 0.28817 0.29027 0.29234 Alpha virt. eigenvalues -- 0.29859 0.29922 0.30183 0.30332 0.30563 Alpha virt. eigenvalues -- 0.30869 0.31028 0.31192 0.31481 0.32013 Alpha virt. eigenvalues -- 0.32327 0.32647 0.33002 0.33198 0.33706 Alpha virt. eigenvalues -- 0.34057 0.34414 0.34643 0.35018 0.35076 Alpha virt. eigenvalues -- 0.35495 0.35850 0.36160 0.36626 0.36797 Alpha virt. eigenvalues -- 0.36996 0.37298 0.37881 0.38274 0.38696 Alpha virt. eigenvalues -- 0.38914 0.39578 0.39974 0.40440 0.40984 Alpha virt. eigenvalues -- 0.41438 0.41620 0.42033 0.42615 0.43113 Alpha virt. eigenvalues -- 0.43433 0.43665 0.44131 0.44326 0.45307 Alpha virt. eigenvalues -- 0.45586 0.45765 0.46750 0.47175 0.47859 Alpha virt. eigenvalues -- 0.48485 0.49072 0.49761 0.50367 0.50774 Alpha virt. eigenvalues -- 0.52063 0.52254 0.52828 0.53282 0.54067 Alpha virt. eigenvalues -- 0.54305 0.55061 0.55893 0.56319 0.56932 Alpha virt. eigenvalues -- 0.57099 0.57361 0.58711 0.59043 0.59419 Alpha virt. eigenvalues -- 0.59712 0.60122 0.60203 0.60607 0.61209 Alpha virt. eigenvalues -- 0.61524 0.62084 0.62235 0.62628 0.62796 Alpha virt. eigenvalues -- 0.63094 0.63613 0.63978 0.64230 0.64515 Alpha virt. eigenvalues -- 0.65019 0.65862 0.66230 0.66628 0.67319 Alpha virt. eigenvalues -- 0.67428 0.67937 0.68448 0.68692 0.69237 Alpha virt. eigenvalues -- 0.69514 0.70077 0.70620 0.70844 0.71164 Alpha virt. eigenvalues -- 0.71551 0.71855 0.72273 0.73055 0.73988 Alpha virt. eigenvalues -- 0.74249 0.74672 0.75104 0.75325 0.76330 Alpha virt. eigenvalues -- 0.76905 0.77059 0.77644 0.77881 0.78716 Alpha virt. eigenvalues -- 0.79222 0.79781 0.80136 0.80578 0.81259 Alpha virt. eigenvalues -- 0.81568 0.82507 0.82792 0.83818 0.84264 Alpha virt. eigenvalues -- 0.84645 0.85762 0.86729 0.86929 0.87430 Alpha virt. eigenvalues -- 0.88114 0.88253 0.88473 0.88955 0.89280 Alpha virt. eigenvalues -- 0.89890 0.90041 0.90531 0.90810 0.91430 Alpha virt. eigenvalues -- 0.91924 0.92795 0.93118 0.93613 0.94383 Alpha virt. eigenvalues -- 0.94817 0.95239 0.95337 0.95862 0.96419 Alpha virt. eigenvalues -- 0.96743 0.97189 0.97808 0.98174 0.98443 Alpha virt. eigenvalues -- 0.99609 1.00026 1.00568 1.00649 1.01775 Alpha virt. eigenvalues -- 1.01973 1.02664 1.02947 1.04079 1.04380 Alpha virt. eigenvalues -- 1.04839 1.05024 1.06035 1.06270 1.06724 Alpha virt. eigenvalues -- 1.07385 1.07884 1.08742 1.08845 1.10941 Alpha virt. eigenvalues -- 1.11303 1.11929 1.12985 1.13275 1.14218 Alpha virt. eigenvalues -- 1.14581 1.14918 1.16562 1.18649 1.19101 Alpha virt. eigenvalues -- 1.19447 1.20923 1.22713 1.23060 1.23927 Alpha virt. eigenvalues -- 1.25965 1.26590 1.26940 1.27464 1.28682 Alpha virt. eigenvalues -- 1.29208 1.31108 1.31169 1.31894 1.32485 Alpha virt. eigenvalues -- 1.34060 1.35273 1.36653 1.37570 1.38568 Alpha virt. eigenvalues -- 1.39540 1.40343 1.41362 1.43926 1.45208 Alpha virt. eigenvalues -- 1.45300 1.45917 1.46724 1.47018 1.47557 Alpha virt. eigenvalues -- 1.48343 1.48697 1.48969 1.50074 1.50979 Alpha virt. eigenvalues -- 1.51310 1.52457 1.52644 1.53799 1.54223 Alpha virt. eigenvalues -- 1.54550 1.55505 1.56548 1.57745 1.58987 Alpha virt. eigenvalues -- 1.59230 1.59406 1.60331 1.60658 1.61657 Alpha virt. eigenvalues -- 1.62225 1.63372 1.63648 1.63852 1.64654 Alpha virt. eigenvalues -- 1.65689 1.66460 1.66918 1.67682 1.68328 Alpha virt. eigenvalues -- 1.68926 1.69245 1.70335 1.70849 1.71840 Alpha virt. eigenvalues -- 1.72826 1.73244 1.73450 1.73984 1.74311 Alpha virt. eigenvalues -- 1.74597 1.75125 1.75629 1.76711 1.78349 Alpha virt. eigenvalues -- 1.79243 1.79869 1.80327 1.82177 1.82949 Alpha virt. eigenvalues -- 1.83049 1.83845 1.85592 1.86008 1.87574 Alpha virt. eigenvalues -- 1.88047 1.89677 1.89806 1.91833 1.92381 Alpha virt. eigenvalues -- 1.92763 1.93455 1.93704 1.94175 1.94995 Alpha virt. eigenvalues -- 1.95433 1.95767 1.96836 1.97589 1.97901 Alpha virt. eigenvalues -- 1.98812 1.99394 2.01204 2.02161 2.03195 Alpha virt. eigenvalues -- 2.03973 2.04111 2.06191 2.06498 2.07097 Alpha virt. eigenvalues -- 2.07363 2.07541 2.08161 2.08782 2.09506 Alpha virt. eigenvalues -- 2.10002 2.11048 2.11623 2.13055 2.14389 Alpha virt. eigenvalues -- 2.15058 2.18672 2.19812 2.21801 2.22274 Alpha virt. eigenvalues -- 2.23413 2.24791 2.25748 2.28112 2.28910 Alpha virt. eigenvalues -- 2.29711 2.29843 2.30835 2.31713 2.32097 Alpha virt. eigenvalues -- 2.33850 2.34715 2.37544 2.38780 2.38963 Alpha virt. eigenvalues -- 2.41187 2.41746 2.42219 2.43106 2.43961 Alpha virt. eigenvalues -- 2.45118 2.45853 2.47751 2.50343 2.52067 Alpha virt. eigenvalues -- 2.56638 2.58094 2.59032 2.59156 2.59457 Alpha virt. eigenvalues -- 2.60413 2.60898 2.61448 2.62535 2.63115 Alpha virt. eigenvalues -- 2.64509 2.66009 2.66301 2.66830 2.67051 Alpha virt. eigenvalues -- 2.68151 2.69048 2.69179 2.70795 2.71173 Alpha virt. eigenvalues -- 2.71339 2.72381 2.73553 2.73665 2.75935 Alpha virt. eigenvalues -- 2.76361 2.76566 2.77906 2.78191 2.78757 Alpha virt. eigenvalues -- 2.79172 2.79601 2.80805 2.82534 2.82795 Alpha virt. eigenvalues -- 2.83676 2.84834 2.85228 2.86578 2.87275 Alpha virt. eigenvalues -- 2.88387 2.88476 2.89643 2.90797 2.91804 Alpha virt. eigenvalues -- 2.92086 2.92981 2.95110 2.96399 2.96558 Alpha virt. eigenvalues -- 2.96979 2.98749 2.99533 3.01396 3.01872 Alpha virt. eigenvalues -- 3.04244 3.06137 3.06241 3.07028 3.07663 Alpha virt. eigenvalues -- 3.09621 3.10473 3.11409 3.11603 3.12641 Alpha virt. eigenvalues -- 3.13313 3.14643 3.17796 3.18956 3.19121 Alpha virt. eigenvalues -- 3.19574 3.20439 3.23950 3.25645 3.26435 Alpha virt. eigenvalues -- 3.30858 3.33416 3.35592 3.38393 3.41786 Alpha virt. eigenvalues -- 3.42326 3.45373 3.46756 3.50497 3.51523 Alpha virt. eigenvalues -- 3.53908 3.56415 3.56940 3.60515 3.63696 Alpha virt. eigenvalues -- 3.66211 3.66715 3.67085 3.71377 3.74648 Alpha virt. eigenvalues -- 3.78462 3.80315 3.81133 3.82846 3.84426 Alpha virt. eigenvalues -- 3.85635 3.86694 3.89212 3.89788 3.91353 Alpha virt. eigenvalues -- 3.93395 3.95014 3.95409 3.96694 3.96956 Alpha virt. eigenvalues -- 3.98713 3.99968 4.01256 4.04027 4.05076 Alpha virt. eigenvalues -- 4.07907 4.10723 4.12228 4.13192 4.14243 Alpha virt. eigenvalues -- 4.17158 4.19085 4.23539 4.28319 4.42270 Alpha virt. eigenvalues -- 4.46996 4.55098 4.60240 4.63967 4.80213 Alpha virt. eigenvalues -- 4.81368 4.82661 4.85188 4.86957 5.07019 Alpha virt. eigenvalues -- 5.11497 5.19748 5.43043 5.44666 5.69627 Alpha virt. eigenvalues -- 6.34326 6.41347 6.45131 6.52448 6.68918 Alpha virt. eigenvalues -- 6.78544 8.01214 17.25007 17.48380 17.51611 Alpha virt. eigenvalues -- 23.50776 23.57364 23.69029 23.75779 23.79422 Alpha virt. eigenvalues -- 23.86454 23.87193 23.90787 23.92322 23.93457 Alpha virt. eigenvalues -- 23.94407 23.94500 23.97872 24.00172 24.05222 Alpha virt. eigenvalues -- 24.05939 24.08257 24.09131 24.14974 24.16865 Alpha virt. eigenvalues -- 24.44278 35.47132 35.53113 35.62264 35.67823 Alpha virt. eigenvalues -- 35.87645 49.95615 66.80085 66.84370 189.19017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.977535 -0.000246 -0.000851 0.089784 -0.092734 -0.001948 2 F -0.000246 9.187251 0.000455 -0.000084 0.002165 0.000187 3 F -0.000851 0.000455 9.123689 -0.002454 -0.001883 -0.000152 4 O 0.089784 -0.000084 -0.002454 7.920446 0.200857 0.003598 5 H -0.092734 0.002165 -0.001883 0.200857 0.559842 -0.000619 6 N -0.001948 0.000187 -0.000152 0.003598 -0.000619 6.667221 7 N 0.008491 0.000293 -0.008091 0.015836 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-0.000257 24 C 3.636243 -0.000035 -0.007267 -0.089917 0.075389 0.000543 25 C 0.438188 0.000002 -0.000340 -0.000330 0.008257 0.000004 26 C -0.588949 0.000001 0.000036 -0.003042 0.007807 0.000002 27 C -0.305863 0.000000 0.000007 -0.000090 0.000908 -0.000000 28 C -0.036319 -0.000000 -0.000004 0.000011 -0.000093 0.000000 29 C 0.118344 -0.000000 -0.000070 0.000521 -0.001821 -0.000001 30 C 0.744186 -0.000003 0.000098 0.004236 -0.007469 -0.000007 31 C -0.020562 -0.000000 -0.000000 0.000002 -0.000005 -0.000000 32 H 0.000142 -0.000117 -0.000065 -0.000215 0.000267 -0.071626 33 H 0.002081 -0.000077 -0.000129 -0.002682 -0.000386 -0.053408 34 H 0.017562 -0.025863 0.000675 0.012433 -0.043513 0.002740 35 H -0.000027 -0.005808 0.004280 -0.000427 -0.000065 -0.000194 36 H 0.023829 -0.000316 0.015793 0.024612 0.009621 -0.000889 37 H -0.256198 0.000001 -0.000003 -0.000650 -0.002756 0.000002 38 H 0.052111 -0.000000 0.000004 0.000049 0.000469 -0.000000 39 H -0.001655 -0.000000 -0.000000 0.000001 -0.000001 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N -0.017471 0.208015 -0.057943 -0.080300 -0.000139 -0.004083 8 N 0.202931 0.069158 -0.197727 -0.513925 -0.003498 -0.031468 9 N -0.013422 -0.037839 -0.010940 -1.109684 -0.402580 0.608382 10 N -0.000000 -0.000000 0.000018 -0.000048 -0.000013 -0.005865 11 C 0.015203 -0.008997 0.024958 0.037223 0.001240 0.001945 12 C -0.043372 0.086793 -0.275473 -0.217407 -0.002554 -0.007216 13 C -0.889665 -0.056242 1.044946 1.732072 0.102294 0.102558 14 C -0.499735 -6.154649 -3.095294 -4.781861 -0.091642 -2.418164 15 C 0.869026 -5.205709 -3.960739 -4.114909 -0.276817 0.495770 16 C 0.451444 0.054368 -0.987776 -0.902077 0.103273 -0.175754 17 C 2.100404 -4.625347 -0.403580 -0.218352 0.031480 -0.056559 18 C -1.427280 2.487715 -0.086845 -0.015157 -0.001687 0.004509 19 C 16.068386 -9.924110 -0.157979 -0.022305 -0.022132 -0.086507 20 C -9.924110 25.881809 1.446187 1.383039 -0.070013 -0.010378 21 C -0.157979 1.446187 11.615723 0.268944 0.425839 1.063097 22 C -0.022305 1.383039 0.268944 24.266768 1.052823 -7.406748 23 C -0.022132 -0.070013 0.425839 1.052823 18.701529 -6.785472 24 C -0.086507 -0.010378 1.063097 -7.406748 -6.785472 17.784836 25 C -0.012915 0.023282 -0.009004 -0.397538 -1.093783 1.034108 26 C -0.003806 -0.002943 0.264949 -1.927382 1.104974 -0.421508 27 C 0.000091 -0.001556 0.026791 0.649483 -0.435495 0.101591 28 C 0.000147 0.002361 -0.028293 -0.108042 -0.214820 -0.779507 29 C 0.004747 -0.010341 0.095803 -0.323030 0.273689 0.107974 30 C 0.014536 0.028155 -0.415154 0.104506 -2.535668 0.173578 31 C -0.000001 0.000000 -0.003243 0.045019 -0.017881 0.352623 32 H 0.005357 -0.004103 0.001059 0.000735 0.000031 0.000040 33 H -0.004027 0.010114 0.010713 0.000673 -0.002493 0.001249 34 H 0.059739 0.098658 0.061179 0.040649 0.003430 -0.010521 35 H -0.162569 0.164555 -0.003623 -0.003816 0.000054 -0.000200 36 H 0.125041 0.180131 0.245317 0.086200 -0.033076 -0.073980 37 H 0.000614 0.000796 0.004853 0.184518 0.653713 -0.266262 38 H -0.000189 -0.000077 0.004489 -0.091334 -0.073754 0.003626 39 H 0.000007 -0.000003 -0.000139 0.008472 0.016713 0.005203 40 H -0.000152 -0.000328 0.002355 0.003353 0.005423 0.002458 41 H 0.002689 0.004415 -0.005594 -0.017144 0.004295 0.022751 42 H 0.012698 -0.005773 0.178520 0.120742 0.002206 0.018183 43 H -0.024908 -0.099218 -0.119287 -0.078782 0.048078 -0.054862 25 26 27 28 29 30 1 S 0.438188 -0.588949 -0.305863 -0.036319 0.118344 0.744186 2 F 0.000002 0.000001 0.000000 -0.000000 -0.000000 -0.000003 3 F -0.000340 0.000036 0.000007 -0.000004 -0.000070 0.000098 4 O -0.000330 -0.003042 -0.000090 0.000011 0.000521 0.004236 5 H 0.008257 0.007807 0.000908 -0.000093 -0.001821 -0.007469 6 N 0.000004 0.000002 -0.000000 0.000000 -0.000001 -0.000007 7 N 0.000032 -0.000006 0.000002 0.000000 0.000002 0.000040 8 N -0.001144 -0.000387 0.000016 0.000006 0.000133 0.001519 9 N -0.434475 -0.248528 -0.053655 0.007588 0.191093 0.509440 10 N 0.044150 0.044096 -0.043341 0.967821 0.038061 0.004090 11 C 0.000025 0.000034 -0.000000 0.000001 0.000000 -0.000006 12 C -0.000421 -0.000193 0.000005 0.000003 0.000099 0.000716 13 C -0.000133 -0.003134 -0.003235 -0.000240 0.000888 -0.012977 14 C -0.171180 -0.107687 0.045491 -0.010379 0.046535 0.043560 15 C 0.056478 0.039753 0.005115 0.000197 0.002313 -0.011258 16 C -0.016154 0.000166 0.001289 -0.000086 0.002923 -0.003392 17 C -0.006646 -0.000741 0.000150 -0.000142 0.000814 -0.002774 18 C 0.003010 0.000801 0.000037 0.000088 -0.000559 -0.000102 19 C -0.012915 -0.003806 0.000091 0.000147 0.004747 0.014536 20 C 0.023282 -0.002943 -0.001556 0.002361 -0.010341 0.028155 21 C -0.009004 0.264949 0.026791 -0.028293 0.095803 -0.415154 22 C -0.397538 -1.927382 0.649483 -0.108042 -0.323030 0.104506 23 C -1.093783 1.104974 -0.435495 -0.214820 0.273689 -2.535668 24 C 1.034108 -0.421508 0.101591 -0.779507 0.107974 0.173578 25 C 9.983959 1.270051 -2.715253 0.528596 -1.824220 0.539036 26 C 1.270051 9.942776 -0.543133 0.868604 -0.965724 -0.908301 27 C -2.715253 -0.543133 11.878537 -1.108147 -2.094673 -0.525121 28 C 0.528596 0.868604 -1.108147 16.073592 0.056361 -0.014376 29 C -1.824220 -0.965724 -2.094673 0.056361 12.101834 -1.178371 30 C 0.539036 -0.908301 -0.525121 -0.014376 -1.178371 9.672743 31 C -2.082616 -1.721193 1.528885 -12.276337 -0.484755 -0.290099 32 H 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000001 33 H 0.000167 -0.000020 0.000000 -0.000002 -0.000010 0.000013 34 H -0.001288 -0.000576 -0.000088 0.000041 0.000085 0.000890 35 H 0.000065 0.000014 0.000002 0.000001 -0.000016 -0.000036 36 H 0.061689 0.009310 0.005821 -0.000897 -0.039724 -0.027633 37 H -0.088641 -0.007163 0.045795 0.000519 -0.002844 -0.077039 38 H -0.038540 0.525999 0.011319 -0.004184 -0.049620 0.012582 39 H 0.070795 -0.032753 0.256810 0.000763 0.083803 0.011573 40 H 0.048578 0.029168 0.057576 -0.030657 0.293756 -0.029002 41 H -0.087946 -0.019166 -0.038556 -0.044639 0.063358 0.431246 42 H -0.000622 0.000287 -0.000267 -0.000081 -0.000330 -0.001628 43 H -0.002453 0.000523 0.000503 -0.000154 0.000213 -0.003598 31 32 33 34 35 36 1 S -0.020562 0.000142 0.002081 0.017562 -0.000027 0.023829 2 F -0.000000 -0.000117 -0.000077 -0.025863 -0.005808 -0.000316 3 F -0.000000 -0.000065 -0.000129 0.000675 0.004280 0.015793 4 O 0.000002 -0.000215 -0.002682 0.012433 -0.000427 0.024612 5 H -0.000005 0.000267 -0.000386 -0.043513 -0.000065 0.009621 6 N -0.000000 -0.071626 -0.053408 0.002740 -0.000194 -0.000889 7 N 0.000000 -0.078288 0.007611 0.004077 0.001802 -0.000602 8 N -0.000000 0.013937 -0.087425 0.016512 -0.000589 -0.004142 9 N -0.003310 -0.000002 -0.000373 0.000996 0.000063 -0.069543 10 N -0.792753 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 11 C 0.000000 0.439680 0.025597 0.009431 0.000380 0.000896 12 C 0.000000 0.021023 0.425747 -0.014964 0.000170 -0.002885 13 C 0.000073 0.011971 0.002086 -0.093781 -0.002432 -0.029713 14 C -0.000333 -0.005815 0.007420 -0.118257 -0.010472 -0.225059 15 C -0.000248 0.001477 0.019555 -0.176753 -0.006397 -0.065549 16 C 0.000041 0.000012 -0.011799 0.479508 -0.091849 -0.022949 17 C 0.000002 -0.006299 -0.013301 -0.014230 -0.289800 -0.027158 18 C 0.000000 -0.004502 0.000853 -0.083522 0.609869 0.007981 19 C -0.000001 0.005357 -0.004027 0.059739 -0.162569 0.125041 20 C 0.000000 -0.004103 0.010114 0.098658 0.164555 0.180131 21 C -0.003243 0.001059 0.010713 0.061179 -0.003623 0.245317 22 C 0.045019 0.000735 0.000673 0.040649 -0.003816 0.086200 23 C -0.017881 0.000031 -0.002493 0.003430 0.000054 -0.033076 24 C 0.352623 0.000040 0.001249 -0.010521 -0.000200 -0.073980 25 C -2.082616 0.000001 0.000167 -0.001288 0.000065 0.061689 26 C -1.721193 0.000001 -0.000020 -0.000576 0.000014 0.009310 27 C 1.528885 -0.000000 0.000000 -0.000088 0.000002 0.005821 28 C -12.276337 0.000000 -0.000002 0.000041 0.000001 -0.000897 29 C -0.484755 0.000000 -0.000010 0.000085 -0.000016 -0.039724 30 C -0.290099 0.000001 0.000013 0.000890 -0.000036 -0.027633 31 C 23.690770 0.000000 0.000000 0.000002 -0.000000 -0.001014 32 H 0.000000 0.474667 0.000502 -0.000450 -0.000202 0.000223 33 H 0.000000 0.000502 0.469371 -0.002685 -0.000011 -0.000262 34 H 0.000002 -0.000450 -0.002685 0.589317 -0.002365 -0.007443 35 H -0.000000 -0.000202 -0.000011 -0.002365 0.573969 0.000175 36 H -0.001014 0.000223 -0.000262 -0.007443 0.000175 0.568735 37 H 0.003449 -0.000000 -0.000226 0.000697 -0.000002 0.000621 38 H 0.038462 0.000000 0.000018 -0.000072 0.000000 -0.000269 39 H -0.130003 -0.000000 -0.000000 -0.000000 -0.000000 0.000018 40 H -0.088817 -0.000000 0.000000 -0.000004 0.000000 0.000946 41 H 0.037671 0.000000 0.000005 0.000107 -0.000019 -0.011303 42 H 0.000014 -0.000778 0.001854 0.007460 -0.001008 -0.030749 43 H 0.000003 0.000480 -0.008884 -0.004767 0.000259 -0.002158 37 38 39 40 41 42 1 S -0.256198 0.052111 -0.001655 -0.000900 0.008492 -0.011457 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000084 3 F -0.000003 0.000004 -0.000000 0.000002 0.000015 -0.025822 4 O -0.000650 0.000049 0.000001 0.000000 0.000059 0.002092 5 H -0.002756 0.000469 -0.000001 0.000013 -0.000152 -0.005023 6 N 0.000002 -0.000000 -0.000000 -0.000000 0.000002 0.008176 7 N 0.000039 -0.000004 0.000000 0.000000 -0.000011 0.008085 8 N 0.000196 -0.000032 0.000000 -0.000003 0.000149 -0.044283 9 N -0.011793 0.004848 -0.000092 -0.000564 0.008870 -0.007030 10 N 0.000022 -0.000536 0.001538 0.001423 -0.000668 -0.000000 11 C 0.000030 0.000000 -0.000000 -0.000000 0.000002 0.003927 12 C -0.000058 -0.000007 0.000000 -0.000000 0.000007 -0.016109 13 C -0.007403 0.001528 -0.000040 0.000058 0.000103 0.273845 14 C 0.006670 -0.004357 0.000399 0.000861 -0.008984 -0.045829 15 C -0.009259 0.001003 -0.000023 0.000332 -0.007229 -0.142997 16 C 0.004803 -0.000701 0.000011 0.000023 -0.000812 -0.000851 17 C 0.001149 -0.000154 0.000002 0.000022 -0.000861 0.016816 18 C -0.000159 0.000025 -0.000001 -0.000014 0.000060 -0.008459 19 C 0.000614 -0.000189 0.000007 -0.000152 0.002689 0.012698 20 C 0.000796 -0.000077 -0.000003 -0.000328 0.004415 -0.005773 21 C 0.004853 0.004489 -0.000139 0.002355 -0.005594 0.178520 22 C 0.184518 -0.091334 0.008472 0.003353 -0.017144 0.120742 23 C 0.653713 -0.073754 0.016713 0.005423 0.004295 0.002206 24 C -0.266262 0.003626 0.005203 0.002458 0.022751 0.018183 25 C -0.088641 -0.038540 0.070795 0.048578 -0.087946 -0.000622 26 C -0.007163 0.525999 -0.032753 0.029168 -0.019166 0.000287 27 C 0.045795 0.011319 0.256810 0.057576 -0.038556 -0.000267 28 C 0.000519 -0.004184 0.000763 -0.030657 -0.044639 -0.000081 29 C -0.002844 -0.049620 0.083803 0.293756 0.063358 -0.000330 30 C -0.077039 0.012582 0.011573 -0.029002 0.431246 -0.001628 31 C 0.003449 0.038462 -0.130003 -0.088817 0.037671 0.000014 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000778 33 H -0.000226 0.000018 -0.000000 0.000000 0.000005 0.001854 34 H 0.000697 -0.000072 -0.000000 -0.000004 0.000107 0.007460 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000019 -0.001008 36 H 0.000621 -0.000269 0.000018 0.000946 -0.011303 -0.030749 37 H 0.444578 -0.036554 0.005706 -0.000444 0.002199 0.000085 38 H -0.036554 0.590616 -0.037121 0.003840 -0.007335 -0.000031 39 H 0.005706 -0.037121 0.495206 -0.003989 0.003645 0.000000 40 H -0.000444 0.003840 -0.003989 0.491027 -0.026483 -0.000019 41 H 0.002199 -0.007335 0.003645 -0.026483 0.497769 0.000546 42 H 0.000085 -0.000031 0.000000 -0.000019 0.000546 0.475342 43 H 0.000035 0.000185 -0.000006 0.000041 -0.000727 -0.028950 43 1 S -0.041595 2 F 0.000013 3 F 0.009072 4 O 0.003849 5 H 0.004653 6 N -0.000118 7 N -0.008700 8 N -0.014260 9 N 0.005172 10 N 0.000000 11 C -0.005636 12 C -0.000226 13 C 0.494273 14 C 0.117980 15 C -0.018428 16 C 0.031590 17 C 0.024914 18 C -0.002401 19 C -0.024908 20 C -0.099218 21 C -0.119287 22 C -0.078782 23 C 0.048078 24 C -0.054862 25 C -0.002453 26 C 0.000523 27 C 0.000503 28 C -0.000154 29 C 0.000213 30 C -0.003598 31 C 0.000003 32 H 0.000480 33 H -0.008884 34 H -0.004767 35 H 0.000259 36 H -0.002158 37 H 0.000035 38 H 0.000185 39 H -0.000006 40 H 0.000041 41 H -0.000727 42 H -0.028950 43 H 0.508706 Mulliken charges: 1 1 S -0.440432 2 F -0.189226 3 F -0.120542 4 O -0.173462 5 H 0.255670 6 N -0.221076 7 N -0.127084 8 N 0.120525 9 N 0.282213 10 N -0.224937 11 C -0.111210 12 C 0.037174 13 C -0.665276 14 C 0.817091 15 C 1.366114 16 C -0.132436 17 C -0.567736 18 C 0.024182 19 C -0.391249 20 C -1.073301 21 C -0.468556 22 C 0.184454 23 C 0.765999 24 C -0.904383 25 C 0.875164 26 C -0.603017 27 C -0.747751 28 C 2.150700 29 C -0.507242 30 C -0.252729 31 C -1.783845 32 H 0.200855 33 H 0.202566 34 H 0.194952 35 H 0.226268 36 H 0.310346 37 H 0.406362 38 H 0.093695 39 H 0.245160 40 H 0.240122 41 H 0.189176 42 H 0.247128 43 H 0.269574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.440432 2 F -0.189226 3 F -0.120542 4 O 0.082208 6 N -0.221076 7 N -0.127084 8 N 0.120525 9 N 0.282213 10 N -0.224937 11 C 0.089645 12 C 0.239740 13 C -0.148574 14 C 0.817091 15 C 1.366114 16 C 0.062516 17 C -0.567736 18 C 0.250449 19 C -0.391249 20 C -1.073301 21 C -0.158210 22 C 0.184454 23 C 1.172361 24 C -0.904383 25 C 0.875164 26 C -0.509322 27 C -0.502591 28 C 2.150700 29 C -0.267120 30 C -0.063553 31 C -1.783845 APT charges: 1 1 S 0.623014 2 F -0.879379 3 F -0.403997 4 O -0.530944 5 H 0.231340 6 N -0.628892 7 N -0.320407 8 N -0.434183 9 N 0.168579 10 N -0.647793 11 C 0.295957 12 C 0.454700 13 C 0.616052 14 C -0.069270 15 C 0.439624 16 C -0.261979 17 C 0.864508 18 C 0.628779 19 C -1.071865 20 C 0.146136 21 C 0.779992 22 C -0.243954 23 C -0.717348 24 C -0.197716 25 C 0.117017 26 C -0.156850 27 C 0.040691 28 C -0.057757 29 C -0.049245 30 C -0.201197 31 C 0.536052 32 H 0.086998 33 H 0.121158 34 H 0.113367 35 H -0.048862 36 H 0.086715 37 H 0.183203 38 H 0.099952 39 H 0.064821 40 H 0.069866 41 H 0.108601 42 H 0.055082 43 H -0.010563 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.623014 2 F -0.879379 3 F -0.403997 4 O -0.299604 6 N -0.628892 7 N -0.320407 8 N -0.434183 9 N 0.168579 10 N -0.647793 11 C 0.382955 12 C 0.575858 13 C 0.660571 14 C -0.069270 15 C 0.439624 16 C -0.148612 17 C 0.864508 18 C 0.579917 19 C -1.071865 20 C 0.146136 21 C 0.866706 22 C -0.243954 23 C -0.534146 24 C -0.197716 25 C 0.117017 26 C -0.056898 27 C 0.105512 28 C -0.057757 29 C 0.020621 30 C -0.092596 31 C 0.536052 Electronic spatial extent (au): = 102051.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6357 Y= -12.2206 Z= 10.1830 Tot= 15.9198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.9437 YY= -371.4951 ZZ= -143.5966 XY= -11.2801 XZ= 44.8909 YZ= -22.3827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.7347 YY= -136.8166 ZZ= 91.0818 XY= -11.2801 XZ= 44.8909 YZ= -22.3827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1190.1637 YYY= -6471.8198 ZZZ= -4872.7223 XYY= -618.6967 XXY= -1451.8053 XXZ= -1168.2486 XZZ= 125.8965 YZZ= -2117.3393 YYZ= -2088.1352 XYZ= 215.7181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8217.9488 YYYY= -91846.4446 ZZZZ= -109789.6684 XXXY= -8599.3501 XXXZ= -5510.0781 YYYX= -11680.0962 YYYZ= -40024.2320 ZZZX= -466.1679 ZZZY= -50421.9541 XXYY= -13006.0845 XXZZ= -12620.4965 YYZZ= -35228.1181 XXYZ= -9226.2604 YYXZ= -1108.7927 ZZXY= 272.5526 N-N= 2.788482491127D+03 E-N=-9.688973860567D+03 KE= 1.749245353381D+03 Exact polarizability: 294.700 -67.490 614.224 16.331-337.7211241.210 Approx polarizability: 389.119-212.5901368.227 222.763********2284.045 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7695 0.0008 0.0012 0.0017 1.1444 6.2048 Low frequencies --- 14.3815 18.8748 25.8587 Diagonal vibrational polarizability: 340.8776646 236.8323607 423.9993994 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.2210 18.7924 25.8418 Red. masses -- 8.4099 4.2564 8.1340 Frc consts -- 0.0010 0.0009 0.0032 IR Inten -- 1.1742 0.0922 3.9586 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.00 -0.05 -0.00 -0.01 0.22 0.04 0.05 2 9 -0.16 0.02 0.24 0.03 -0.07 -0.03 0.06 0.05 -0.12 3 9 0.12 -0.02 -0.01 -0.06 0.00 -0.00 -0.05 0.04 -0.00 4 8 0.11 -0.02 0.00 0.02 -0.00 0.01 -0.10 0.05 0.01 5 1 0.11 -0.03 0.02 0.03 -0.02 -0.02 -0.12 0.07 0.09 6 7 -0.07 0.01 -0.13 0.05 0.05 0.02 -0.12 -0.13 0.04 7 7 -0.03 0.01 -0.10 0.00 0.04 0.02 -0.05 -0.09 -0.03 8 7 0.03 -0.00 -0.09 0.01 0.04 0.02 -0.08 -0.05 0.01 9 7 0.11 -0.01 0.00 -0.02 -0.00 -0.00 0.03 0.03 0.03 10 7 -0.22 0.04 -0.10 0.09 0.01 0.02 -0.22 -0.09 -0.00 11 6 -0.08 0.02 -0.12 0.03 0.05 0.02 -0.08 -0.14 -0.01 12 6 0.00 0.00 -0.11 0.04 0.04 0.02 -0.12 -0.08 0.05 13 6 0.09 -0.01 -0.07 -0.00 0.03 0.01 -0.07 0.01 -0.01 14 6 0.11 -0.02 0.00 -0.00 0.00 0.00 -0.07 0.05 -0.00 15 6 0.05 -0.01 0.06 -0.01 -0.02 -0.01 -0.04 0.05 -0.03 16 6 -0.03 -0.00 0.12 0.01 -0.03 -0.01 -0.01 0.05 -0.05 17 6 -0.09 0.01 0.18 0.01 -0.05 -0.02 0.03 0.05 -0.09 18 6 -0.08 0.01 0.19 -0.02 -0.05 -0.02 0.05 0.04 -0.11 19 6 -0.01 -0.00 0.12 -0.04 -0.03 -0.02 0.02 0.04 -0.08 20 6 0.05 -0.01 0.06 -0.04 -0.01 -0.01 -0.03 0.05 -0.04 21 6 0.15 -0.02 0.01 -0.02 0.00 -0.00 -0.06 0.06 -0.00 22 6 0.12 -0.02 0.01 -0.02 -0.00 -0.00 0.05 0.04 0.03 23 6 0.03 -0.01 -0.01 -0.06 -0.00 -0.01 0.26 0.02 0.06 24 6 0.05 -0.00 -0.01 -0.04 -0.00 -0.01 0.13 0.02 0.05 25 6 0.01 0.00 -0.02 -0.02 -0.00 -0.00 0.09 0.00 0.04 26 6 -0.13 0.00 -0.04 -0.23 -0.02 -0.05 -0.04 -0.02 0.00 27 6 -0.18 0.01 -0.06 -0.20 -0.02 -0.04 -0.11 -0.04 -0.01 28 6 -0.10 0.02 -0.06 0.04 0.00 0.01 -0.05 -0.04 0.02 29 6 0.04 0.03 -0.04 0.25 0.02 0.06 0.10 -0.01 0.07 30 6 0.09 0.02 -0.02 0.22 0.02 0.05 0.16 0.01 0.07 31 6 -0.17 0.03 -0.08 0.07 0.01 0.02 -0.14 -0.06 0.01 32 1 -0.14 0.02 -0.13 0.02 0.06 0.02 -0.08 -0.18 -0.02 33 1 0.04 -0.00 -0.12 0.06 0.04 0.01 -0.14 -0.05 0.08 34 1 -0.04 -0.00 0.12 0.04 -0.03 -0.02 -0.01 0.05 -0.04 35 1 -0.13 0.01 0.25 -0.02 -0.07 -0.03 0.09 0.05 -0.15 36 1 0.19 -0.03 0.02 -0.01 0.00 0.00 -0.12 0.06 -0.02 37 1 -0.01 -0.00 -0.01 -0.06 -0.00 -0.02 0.37 0.02 0.08 38 1 -0.20 -0.01 -0.05 -0.42 -0.04 -0.09 -0.10 -0.03 -0.02 39 1 -0.29 0.01 -0.08 -0.37 -0.04 -0.08 -0.22 -0.06 -0.04 40 1 0.10 0.03 -0.03 0.44 0.04 0.10 0.15 -0.01 0.09 41 1 0.20 0.02 -0.00 0.38 0.04 0.09 0.27 0.03 0.11 42 1 0.10 -0.02 -0.07 -0.02 0.03 0.02 -0.05 0.01 -0.04 43 1 0.13 -0.02 -0.10 0.00 0.04 0.02 -0.08 0.02 0.01 4 5 6 A A A Frequencies -- 28.8877 40.0709 43.0640 Red. masses -- 7.3182 7.1502 9.6362 Frc consts -- 0.0036 0.0068 0.0105 IR Inten -- 0.9874 1.9293 3.8170 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.06 -0.06 -0.09 0.02 -0.02 0.08 -0.13 0.02 2 9 -0.13 0.02 0.10 0.23 -0.05 -0.10 0.04 0.16 -0.11 3 9 -0.01 0.06 -0.07 -0.08 0.05 0.13 -0.12 -0.02 0.20 4 8 0.04 0.07 -0.02 0.09 0.03 0.04 -0.06 -0.04 -0.09 5 1 0.05 0.05 -0.05 0.10 0.02 -0.03 -0.07 -0.03 -0.04 6 7 0.24 -0.20 0.20 -0.11 -0.06 -0.04 0.18 0.01 0.06 7 7 -0.08 -0.13 -0.10 -0.24 -0.04 -0.14 -0.11 -0.01 -0.00 8 7 0.06 -0.02 0.03 -0.00 0.01 -0.05 -0.00 -0.01 0.02 9 7 -0.01 0.04 -0.03 0.09 0.02 0.03 -0.03 -0.13 -0.02 10 7 0.03 -0.10 0.02 -0.01 -0.03 0.02 0.01 0.27 -0.15 11 6 0.04 -0.23 0.01 -0.29 -0.08 -0.13 0.00 0.00 0.02 12 6 0.25 -0.06 0.21 0.07 -0.01 0.01 0.17 0.01 0.06 13 6 0.01 0.10 -0.01 0.07 0.05 -0.04 -0.05 -0.03 0.01 14 6 0.01 0.07 -0.03 0.08 0.03 0.03 -0.06 -0.05 -0.03 15 6 -0.02 0.05 -0.02 0.05 0.02 0.05 -0.05 0.01 0.01 16 6 -0.05 0.04 0.02 0.14 -0.01 -0.01 -0.00 0.06 -0.07 17 6 -0.10 0.03 0.05 0.13 -0.03 -0.03 -0.01 0.11 -0.02 18 6 -0.11 0.03 0.04 0.03 -0.03 0.03 -0.07 0.11 0.11 19 6 -0.07 0.04 0.00 -0.05 -0.00 0.09 -0.11 0.07 0.19 20 6 -0.03 0.05 -0.03 -0.03 0.02 0.09 -0.09 0.02 0.13 21 6 -0.00 0.07 -0.03 0.12 0.02 0.04 -0.06 -0.11 -0.01 22 6 -0.01 0.06 -0.04 0.06 0.02 0.02 -0.01 -0.14 -0.01 23 6 -0.02 0.04 -0.06 -0.12 0.02 -0.03 0.10 -0.12 0.03 24 6 -0.02 0.03 -0.04 -0.01 0.02 0.00 0.03 -0.12 0.00 25 6 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.02 -0.07 -0.02 26 6 -0.00 -0.02 -0.05 0.01 0.01 0.01 -0.00 -0.01 0.03 27 6 0.01 -0.04 -0.04 0.02 -0.00 0.01 -0.01 0.07 -0.00 28 6 0.01 -0.05 -0.01 -0.01 -0.01 0.01 0.02 0.08 -0.08 29 6 -0.00 -0.03 0.01 -0.03 -0.00 0.01 0.04 0.02 -0.12 30 6 -0.01 0.00 -0.00 -0.03 0.01 0.01 0.04 -0.05 -0.09 31 6 0.02 -0.08 0.01 -0.01 -0.02 0.02 0.01 0.17 -0.11 32 1 -0.03 -0.33 -0.06 -0.47 -0.13 -0.19 -0.04 0.01 0.01 33 1 0.39 0.00 0.33 0.25 0.03 0.09 0.29 0.01 0.08 34 1 -0.05 0.04 0.03 0.22 -0.01 -0.06 0.04 0.06 -0.16 35 1 -0.14 0.02 0.08 0.03 -0.05 0.02 -0.08 0.15 0.15 36 1 -0.00 0.07 -0.02 0.18 0.01 0.06 -0.11 -0.11 0.02 37 1 -0.02 0.03 -0.07 -0.22 0.02 -0.05 0.17 -0.12 0.05 38 1 -0.00 -0.01 -0.07 0.04 0.01 0.00 -0.02 -0.02 0.08 39 1 0.02 -0.06 -0.05 0.04 -0.01 0.01 -0.03 0.11 0.04 40 1 -0.00 -0.03 0.03 -0.05 -0.00 0.02 0.06 0.03 -0.18 41 1 -0.02 0.02 0.01 -0.05 0.01 0.01 0.06 -0.10 -0.13 42 1 -0.03 0.12 -0.10 0.05 0.06 -0.09 -0.07 -0.03 0.03 43 1 0.02 0.18 0.05 0.12 0.09 -0.05 -0.06 -0.03 0.01 7 8 9 A A A Frequencies -- 56.4810 60.6875 84.2245 Red. masses -- 6.7385 9.1959 7.9022 Frc consts -- 0.0127 0.0200 0.0330 IR Inten -- 0.2228 0.6493 0.4440 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.02 -0.05 0.21 0.01 0.01 -0.05 -0.04 -0.09 2 9 0.05 -0.03 -0.04 0.05 -0.02 0.02 -0.03 -0.07 0.10 3 9 -0.14 0.05 0.09 -0.04 0.06 0.05 -0.01 0.10 -0.04 4 8 0.00 0.02 -0.01 0.08 0.04 0.01 0.09 0.09 0.03 5 1 0.01 0.03 -0.05 0.08 0.03 0.05 0.12 0.04 -0.03 6 7 -0.03 -0.09 -0.00 -0.18 -0.10 -0.00 -0.20 -0.05 0.12 7 7 0.29 -0.04 0.02 0.16 -0.04 -0.01 0.05 0.03 0.04 8 7 0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.09 0.10 9 7 0.11 0.02 0.01 -0.13 -0.00 -0.04 0.02 -0.10 0.04 10 7 -0.13 -0.03 -0.04 0.36 0.04 0.06 -0.05 0.23 -0.17 11 6 0.25 -0.08 0.03 0.03 -0.10 -0.01 -0.08 -0.06 0.06 12 6 -0.17 -0.06 -0.04 -0.18 -0.04 -0.00 -0.13 0.05 0.15 13 6 0.01 0.02 -0.04 0.05 0.06 -0.01 0.01 0.17 0.07 14 6 0.02 0.02 -0.02 0.06 0.05 0.01 0.02 0.10 0.05 15 6 -0.01 0.02 0.00 0.04 0.03 0.02 0.01 0.07 0.03 16 6 0.05 -0.00 -0.04 0.06 0.01 0.01 -0.01 0.03 0.08 17 6 -0.02 -0.01 0.01 0.02 -0.00 0.04 0.01 -0.02 0.02 18 6 -0.15 -0.01 0.11 -0.05 0.00 0.08 0.08 -0.02 -0.11 19 6 -0.20 0.01 0.14 -0.07 0.02 0.09 0.08 0.01 -0.14 20 6 -0.11 0.02 0.07 -0.02 0.04 0.05 0.03 0.06 -0.05 21 6 0.06 0.02 -0.00 0.02 0.04 0.01 -0.02 0.04 0.05 22 6 0.05 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.03 0.01 23 6 -0.06 0.02 -0.04 0.07 -0.01 -0.02 -0.03 -0.12 -0.07 24 6 0.06 0.02 -0.01 -0.11 -0.01 -0.05 0.02 -0.14 -0.00 25 6 0.09 0.02 0.00 -0.20 -0.02 -0.07 0.05 -0.14 0.00 26 6 0.09 0.01 -0.00 -0.21 -0.02 -0.07 0.05 -0.10 0.04 27 6 0.06 0.00 -0.01 -0.14 -0.02 -0.05 0.05 -0.04 0.02 28 6 0.03 0.00 -0.01 -0.07 -0.01 -0.04 0.05 -0.03 -0.05 29 6 0.05 0.01 0.00 -0.14 -0.02 -0.05 0.07 -0.07 -0.08 30 6 0.08 0.02 0.00 -0.21 -0.02 -0.07 0.07 -0.13 -0.05 31 6 -0.05 -0.01 -0.02 0.14 0.01 0.01 0.00 0.08 -0.10 32 1 0.43 -0.09 0.06 0.10 -0.14 -0.02 -0.10 -0.13 0.02 33 1 -0.41 -0.06 -0.07 -0.33 -0.03 0.01 -0.20 0.09 0.20 34 1 0.15 -0.00 -0.11 0.12 0.01 -0.01 -0.05 0.03 0.15 35 1 -0.21 -0.03 0.15 -0.09 -0.02 0.11 0.12 -0.05 -0.17 36 1 0.11 0.01 0.01 -0.05 0.04 0.00 -0.03 0.04 0.10 37 1 -0.14 0.02 -0.06 0.14 -0.02 -0.01 -0.05 -0.15 -0.11 38 1 0.11 0.02 -0.01 -0.24 -0.03 -0.07 0.05 -0.10 0.08 39 1 0.05 0.00 -0.01 -0.11 -0.01 -0.05 0.04 -0.00 0.05 40 1 0.03 0.01 0.00 -0.11 -0.01 -0.05 0.07 -0.06 -0.12 41 1 0.08 0.02 0.01 -0.22 -0.03 -0.07 0.07 -0.17 -0.08 42 1 0.00 0.03 -0.09 0.04 0.07 -0.08 -0.04 0.20 0.00 43 1 0.02 0.06 -0.01 0.07 0.11 0.01 0.04 0.25 0.12 10 11 12 A A A Frequencies -- 103.5308 125.2670 138.3661 Red. masses -- 6.8380 7.7922 9.4144 Frc consts -- 0.0432 0.0720 0.1062 IR Inten -- 3.5824 0.9969 2.5923 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 0.01 -0.07 0.07 -0.02 -0.00 -0.04 2 9 -0.05 -0.00 0.02 -0.07 0.05 0.06 -0.15 0.01 0.10 3 9 -0.13 0.04 0.09 -0.11 -0.05 0.20 -0.19 -0.02 0.20 4 8 -0.03 0.02 0.00 0.20 -0.04 -0.07 -0.06 -0.03 -0.01 5 1 -0.04 0.02 0.09 0.23 -0.15 -0.07 -0.06 0.00 -0.06 6 7 0.18 -0.02 -0.05 -0.05 -0.05 0.01 -0.11 0.04 0.06 7 7 0.01 -0.01 -0.15 0.07 0.02 -0.11 -0.01 0.01 0.18 8 7 -0.11 0.01 -0.15 0.02 0.08 -0.05 0.10 -0.03 0.16 9 7 0.18 -0.03 0.10 -0.22 -0.02 -0.10 0.26 0.02 -0.00 10 7 0.10 0.08 0.04 -0.14 -0.20 0.05 0.16 -0.24 0.03 11 6 0.18 -0.03 -0.09 0.03 -0.06 -0.06 -0.12 0.05 0.12 12 6 0.00 0.01 -0.09 -0.05 0.04 0.02 0.02 -0.01 0.09 13 6 -0.06 0.05 -0.14 0.02 0.15 -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 -0.03 0.02 0.02 -0.03 -0.05 16 6 -0.11 0.03 0.08 -0.04 -0.01 0.03 0.02 -0.02 -0.05 17 6 -0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.02 18 6 0.13 0.00 -0.17 0.15 0.01 -0.07 0.09 -0.01 -0.09 19 6 0.11 0.01 -0.15 0.13 -0.00 -0.04 0.07 -0.01 -0.07 20 6 -0.03 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 -0.03 0.05 -0.01 -0.02 22 6 0.14 -0.02 0.08 -0.13 -0.08 -0.05 0.15 -0.01 -0.01 23 6 -0.06 -0.03 0.03 -0.02 0.00 0.05 0.02 0.03 -0.04 24 6 0.04 -0.03 0.06 -0.12 0.02 -0.04 0.15 0.04 -0.03 25 6 -0.02 -0.04 0.05 -0.03 0.08 -0.03 0.07 0.07 -0.07 26 6 -0.06 -0.03 0.05 0.03 0.08 -0.02 0.00 0.07 -0.10 27 6 -0.09 -0.02 0.04 0.10 0.09 -0.00 -0.09 0.07 -0.13 28 6 -0.08 -0.01 0.03 0.11 0.08 0.01 -0.10 0.07 -0.14 29 6 -0.09 -0.03 0.02 0.11 0.09 0.01 -0.08 0.07 -0.14 30 6 -0.06 -0.04 0.03 0.03 0.08 -0.01 0.01 0.07 -0.11 31 6 -0.00 0.03 0.04 0.01 -0.01 0.02 -0.01 -0.02 -0.09 32 1 0.30 -0.05 -0.07 0.05 -0.13 -0.09 -0.22 0.08 0.11 33 1 -0.05 0.02 -0.07 -0.10 0.08 0.07 0.07 -0.04 0.06 34 1 -0.18 0.03 0.15 -0.12 -0.01 0.07 -0.01 -0.02 -0.04 35 1 0.26 0.00 -0.31 0.23 0.03 -0.14 0.15 -0.00 -0.15 36 1 0.17 -0.02 0.09 -0.14 -0.09 -0.02 0.08 -0.02 -0.02 37 1 -0.17 -0.03 -0.01 0.06 0.03 0.11 -0.09 0.04 -0.05 38 1 -0.05 -0.03 0.07 0.00 0.08 -0.02 0.03 0.07 -0.09 39 1 -0.09 -0.01 0.05 0.13 0.09 -0.00 -0.12 0.08 -0.12 40 1 -0.10 -0.03 0.00 0.13 0.09 0.02 -0.11 0.07 -0.15 41 1 -0.06 -0.04 0.02 0.01 0.09 -0.01 0.04 0.06 -0.12 42 1 -0.08 0.07 -0.20 -0.10 0.19 -0.15 0.03 -0.09 0.20 43 1 0.02 0.10 -0.15 0.12 0.27 -0.03 -0.08 -0.13 0.15 13 14 15 A A A Frequencies -- 149.4607 163.5174 171.5309 Red. masses -- 8.4060 9.0501 9.2589 Frc consts -- 0.1106 0.1426 0.1605 IR Inten -- 11.0742 16.5917 0.4736 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 -0.13 0.14 -0.06 0.15 0.02 -0.11 3 9 -0.14 0.07 0.20 -0.05 -0.24 0.15 0.14 -0.21 0.02 4 8 -0.16 0.03 0.12 0.15 -0.07 0.04 -0.01 -0.00 0.24 5 1 -0.19 0.13 0.15 0.21 -0.17 -0.21 0.04 -0.06 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 -0.05 0.05 0.05 0.02 -0.02 -0.08 0.03 -0.03 8 7 -0.05 -0.13 -0.03 0.07 0.05 0.02 -0.19 0.06 -0.03 9 7 -0.19 0.07 -0.05 0.02 0.12 -0.01 0.01 0.03 0.02 10 7 -0.10 0.10 -0.13 0.05 0.32 -0.07 0.04 -0.16 -0.06 11 6 0.02 0.05 0.01 -0.03 -0.02 -0.01 0.08 -0.00 0.04 12 6 0.05 -0.08 -0.11 0.01 0.03 0.03 -0.10 0.05 0.05 13 6 0.01 -0.18 0.01 0.02 0.07 -0.00 -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 0.01 -0.05 -0.02 -0.03 0.08 18 6 0.11 -0.04 -0.04 0.06 0.01 0.00 0.06 -0.02 0.08 19 6 0.07 0.00 -0.02 0.05 -0.04 0.05 0.04 -0.03 0.11 20 6 0.00 0.03 0.06 -0.01 -0.15 0.01 -0.03 -0.10 0.11 21 6 0.01 0.10 0.01 -0.04 0.03 -0.07 -0.01 0.10 0.05 22 6 -0.09 0.11 -0.03 -0.02 0.11 -0.02 -0.01 0.07 0.01 23 6 0.01 0.04 -0.09 0.06 0.10 -0.03 0.04 0.00 -0.08 24 6 -0.11 0.02 -0.07 0.06 0.10 -0.01 0.03 -0.01 -0.03 25 6 -0.06 -0.02 -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 0.11 -0.07 -0.03 -0.04 -0.16 -0.00 0.01 0.04 -0.09 28 6 0.12 -0.07 -0.01 -0.07 -0.18 0.08 0.01 0.05 -0.14 29 6 0.09 -0.05 0.01 -0.07 -0.12 0.13 0.02 0.04 -0.14 30 6 -0.00 -0.02 -0.02 -0.01 -0.01 0.11 0.03 -0.00 -0.12 31 6 0.05 -0.03 -0.04 -0.03 -0.06 0.05 0.02 -0.00 -0.12 32 1 0.03 0.13 0.05 -0.06 -0.05 -0.04 0.19 -0.03 0.05 33 1 0.09 -0.14 -0.18 0.00 0.05 0.06 -0.16 0.07 0.08 34 1 0.08 -0.00 0.10 -0.09 -0.09 -0.15 -0.27 -0.07 0.21 35 1 0.14 -0.07 -0.09 0.08 0.05 0.01 0.14 -0.00 0.01 36 1 0.04 0.10 -0.02 -0.05 0.04 -0.14 0.01 0.09 0.04 37 1 0.10 0.02 -0.10 0.08 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 0.14 -0.08 -0.03 -0.04 -0.23 -0.05 -0.01 0.07 -0.06 40 1 0.12 -0.05 0.04 -0.10 -0.13 0.20 0.02 0.04 -0.16 41 1 -0.03 -0.01 -0.01 -0.01 0.05 0.16 0.05 -0.04 -0.15 42 1 0.15 -0.23 0.07 -0.05 0.09 -0.03 -0.15 0.10 -0.07 43 1 -0.05 -0.30 -0.04 0.04 0.13 0.03 -0.03 0.14 -0.03 16 17 18 A A A Frequencies -- 186.8687 219.2900 235.3624 Red. masses -- 7.4651 7.0953 6.8717 Frc consts -- 0.1536 0.2010 0.2243 IR Inten -- 3.6237 10.3400 6.2302 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.02 -0.06 0.11 -0.00 0.06 -0.10 2 9 0.05 -0.07 0.10 0.14 -0.06 -0.03 0.04 0.04 -0.13 3 9 0.01 0.07 0.04 0.01 0.08 -0.04 -0.07 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 -0.06 -0.04 -0.05 0.14 0.09 -0.04 -0.02 6 7 0.04 -0.01 -0.04 -0.04 0.01 0.02 -0.07 0.00 -0.12 7 7 -0.01 -0.01 -0.06 0.02 -0.00 0.06 0.13 -0.05 0.07 8 7 -0.04 -0.01 -0.06 0.05 -0.01 0.05 0.25 -0.09 0.05 9 7 -0.15 -0.00 -0.05 0.02 0.05 -0.09 -0.07 -0.01 0.02 10 7 0.18 -0.01 0.05 0.05 0.12 -0.14 -0.01 -0.04 0.10 11 6 0.03 -0.01 -0.04 -0.03 0.01 0.04 -0.07 0.01 -0.03 12 6 -0.01 -0.01 -0.05 0.01 -0.01 0.03 0.15 -0.07 -0.07 13 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.02 0.01 0.01 -0.01 -0.05 -0.02 0.05 0.00 -0.01 15 6 0.05 0.04 0.03 -0.11 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 0.01 0.17 17 6 0.05 -0.02 0.04 -0.05 0.01 0.08 -0.10 0.01 0.03 18 6 0.03 -0.02 0.03 0.02 0.01 -0.02 0.01 0.01 -0.07 19 6 0.03 0.01 0.01 -0.00 0.02 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.03 -0.05 0.05 0.06 -0.10 0.00 0.03 21 6 -0.12 -0.01 -0.03 0.03 -0.10 -0.03 0.06 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 0.08 -0.04 -0.06 24 6 0.17 0.00 0.04 0.01 0.12 -0.04 0.00 -0.06 0.01 25 6 0.20 0.01 0.05 0.03 0.13 -0.07 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.06 0.02 -0.17 -0.02 -0.01 0.11 27 6 -0.14 0.00 -0.02 0.03 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.21 -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 0.00 -0.14 -0.05 -0.02 0.08 0.05 32 1 0.06 -0.02 -0.04 -0.06 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.01 -0.05 0.02 -0.02 0.02 0.22 -0.11 -0.12 34 1 0.09 0.02 0.04 -0.24 0.05 0.28 -0.34 0.02 0.22 35 1 0.00 -0.03 0.05 0.11 -0.00 -0.12 0.12 0.01 -0.19 36 1 -0.09 -0.01 -0.01 0.07 -0.10 -0.02 0.14 0.03 -0.02 37 1 0.54 -0.00 0.15 -0.06 0.15 0.14 0.16 -0.08 -0.09 38 1 0.14 0.01 0.06 0.10 0.05 -0.28 -0.03 -0.02 0.17 39 1 -0.21 0.00 -0.03 0.04 -0.21 -0.20 -0.04 0.11 0.12 40 1 -0.17 -0.01 -0.06 -0.05 -0.07 0.18 0.01 0.03 -0.09 41 1 0.17 -0.00 0.03 0.00 0.19 0.08 0.02 -0.10 -0.01 42 1 0.02 0.00 -0.05 -0.04 -0.02 0.04 0.16 -0.09 0.03 43 1 0.04 0.01 -0.05 -0.04 -0.01 0.05 -0.01 -0.10 0.07 19 20 21 A A A Frequencies -- 269.9980 281.9997 287.7358 Red. masses -- 11.4867 6.1163 6.4625 Frc consts -- 0.4934 0.2866 0.3152 IR Inten -- 3.6632 4.5930 3.5935 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.06 0.18 -0.12 -0.02 0.03 -0.07 0.03 -0.05 2 9 -0.13 0.19 -0.12 -0.00 -0.02 0.00 -0.00 0.04 -0.01 3 9 -0.11 0.13 -0.12 0.02 -0.06 0.02 -0.03 0.12 -0.04 4 8 0.15 0.01 0.48 -0.19 0.04 0.06 0.28 -0.08 -0.07 5 1 0.25 -0.07 -0.01 -0.21 0.18 -0.01 0.36 -0.29 -0.25 6 7 0.02 0.01 -0.10 -0.05 -0.03 -0.01 0.07 0.03 0.02 7 7 0.02 -0.05 0.03 0.11 0.04 -0.09 -0.15 -0.06 0.12 8 7 0.05 -0.09 -0.01 0.15 0.09 -0.01 -0.20 -0.12 0.02 9 7 -0.10 -0.01 0.03 0.05 0.00 0.02 0.10 0.02 0.02 10 7 0.07 -0.04 -0.15 -0.11 -0.02 -0.07 -0.10 -0.00 -0.01 11 6 -0.00 0.02 -0.02 -0.02 -0.04 -0.08 0.03 0.05 0.11 12 6 0.06 -0.07 -0.09 0.07 0.07 0.03 -0.10 -0.08 -0.03 13 6 0.10 -0.02 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.03 14 6 0.08 0.06 0.13 -0.02 0.01 0.00 0.04 -0.05 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 -0.00 -0.07 0.00 -0.01 -0.01 -0.01 0.02 0.01 17 6 -0.02 0.03 -0.07 -0.00 -0.01 -0.00 0.00 0.02 0.00 18 6 -0.04 0.02 -0.06 -0.00 -0.01 0.00 0.00 0.01 -0.01 19 6 -0.07 -0.01 -0.05 0.00 -0.00 0.00 -0.01 0.00 -0.01 20 6 -0.04 -0.00 -0.07 -0.00 -0.01 -0.00 0.00 0.02 -0.00 21 6 0.05 0.06 0.12 0.06 0.00 0.03 -0.02 -0.04 -0.03 22 6 -0.05 -0.02 0.06 -0.03 -0.01 0.01 0.00 0.01 -0.00 23 6 -0.03 0.00 0.16 0.27 0.01 0.12 0.19 0.01 0.02 24 6 -0.04 0.01 0.05 0.11 0.02 0.04 0.11 0.01 0.02 25 6 0.03 0.02 -0.00 -0.10 0.00 -0.03 -0.07 -0.00 -0.02 26 6 0.06 -0.03 -0.06 -0.17 -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 -0.13 0.19 -0.00 0.01 0.14 0.02 0.04 29 6 0.02 -0.01 -0.08 0.01 -0.00 -0.01 -0.00 0.00 0.01 30 6 0.06 0.02 -0.06 -0.17 -0.00 -0.05 -0.14 -0.01 -0.02 31 6 -0.00 -0.07 -0.15 0.17 -0.01 0.00 0.13 0.01 0.04 32 1 -0.04 0.08 -0.00 -0.08 -0.10 -0.12 0.12 0.13 0.17 33 1 0.10 -0.11 -0.15 0.09 0.10 0.09 -0.14 -0.13 -0.11 34 1 -0.03 -0.01 -0.05 0.02 -0.01 -0.03 -0.04 0.02 0.02 35 1 -0.06 0.01 -0.05 0.00 -0.00 -0.00 0.01 0.01 -0.02 36 1 0.02 0.06 0.19 0.19 -0.01 0.10 0.02 -0.04 -0.07 37 1 0.00 0.04 0.21 0.46 0.02 0.19 0.28 0.01 0.04 38 1 0.09 -0.02 -0.09 -0.28 -0.03 -0.10 -0.23 -0.02 -0.05 39 1 0.00 -0.04 -0.07 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 40 1 0.01 -0.02 -0.03 0.01 -0.01 0.01 -0.01 0.00 0.01 41 1 0.09 -0.01 -0.07 -0.26 -0.02 -0.07 -0.22 -0.01 -0.04 42 1 0.16 -0.02 -0.08 -0.03 0.03 0.06 0.02 -0.02 -0.09 43 1 0.11 -0.00 0.02 0.01 0.01 -0.03 0.01 0.01 0.04 22 23 24 A A A Frequencies -- 307.6407 341.0978 354.6647 Red. masses -- 9.8775 8.0586 4.4338 Frc consts -- 0.5508 0.5524 0.3286 IR Inten -- 9.9082 25.6763 17.8257 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 -0.03 -0.01 -0.00 2 9 0.00 0.03 -0.02 -0.06 0.15 -0.05 -0.07 0.05 -0.05 3 9 -0.02 0.03 -0.02 -0.06 0.31 -0.10 0.00 -0.10 -0.01 4 8 -0.06 0.01 0.33 -0.11 -0.26 0.02 -0.01 0.12 -0.15 5 1 0.02 0.07 -0.28 -0.13 -0.18 0.05 -0.08 0.22 0.18 6 7 0.01 0.01 0.03 -0.03 -0.02 0.10 0.02 0.01 0.06 7 7 -0.02 0.01 0.01 0.02 0.09 -0.09 -0.08 0.00 0.04 8 7 -0.03 0.01 0.01 -0.00 0.15 -0.02 -0.09 -0.01 0.01 9 7 0.04 -0.12 -0.19 -0.06 0.05 -0.01 -0.12 -0.01 -0.02 10 7 -0.05 0.13 0.17 0.01 -0.01 0.01 0.03 0.00 0.00 11 6 0.00 0.01 0.02 0.01 -0.04 -0.02 0.01 0.01 0.06 12 6 -0.02 0.01 0.02 -0.04 0.12 0.10 -0.07 -0.00 0.04 13 6 0.01 0.00 0.00 -0.04 -0.09 0.01 0.06 -0.01 0.02 14 6 0.02 0.03 0.02 0.01 -0.26 0.02 0.09 0.07 0.03 15 6 0.01 -0.00 0.00 0.05 -0.08 0.07 -0.01 0.01 0.01 16 6 -0.02 0.00 0.02 0.02 -0.06 0.03 0.03 -0.04 -0.03 17 6 -0.01 0.01 0.01 0.03 -0.05 0.01 0.00 -0.04 -0.03 18 6 0.00 0.00 -0.00 0.05 -0.06 0.02 0.00 -0.04 -0.04 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 0.01 -0.02 0.16 -0.13 -0.01 0.33 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.04 0.01 -0.01 0.00 0.00 23 6 0.08 -0.06 -0.13 0.03 0.02 -0.04 0.08 -0.01 0.03 24 6 0.03 -0.02 -0.13 -0.03 0.01 -0.02 -0.06 -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 -0.02 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 -0.03 -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 -0.04 -0.01 -0.01 32 1 0.02 0.00 0.02 0.04 -0.15 -0.07 0.06 0.02 0.08 33 1 -0.02 0.01 0.03 -0.07 0.19 0.21 -0.10 0.00 0.03 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 0.06 -0.05 0.03 0.01 -0.06 -0.06 36 1 0.12 -0.01 0.13 0.40 -0.12 -0.13 0.66 -0.02 0.22 37 1 0.13 -0.05 -0.09 0.09 0.01 -0.04 0.24 -0.02 0.07 38 1 0.02 0.17 -0.13 0.02 -0.02 0.05 0.05 0.01 -0.01 39 1 0.05 -0.09 -0.13 0.01 0.03 0.04 0.04 -0.00 -0.00 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.04 0.03 0.01 0.02 41 1 -0.06 0.28 0.20 0.05 -0.05 -0.01 0.06 0.02 0.02 42 1 0.02 0.00 0.00 -0.20 -0.07 0.20 0.17 -0.04 0.05 43 1 0.02 0.00 -0.01 0.08 -0.11 -0.10 0.04 -0.09 -0.04 25 26 27 A A A Frequencies -- 374.0556 383.9280 396.5221 Red. masses -- 7.5497 3.5200 2.0853 Frc consts -- 0.6224 0.3057 0.1932 IR Inten -- 7.5099 31.1879 2.6211 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 2 9 0.07 -0.01 -0.17 -0.07 0.14 -0.07 0.01 -0.04 0.01 3 9 -0.08 0.04 0.18 0.01 0.08 -0.00 0.02 0.02 0.01 4 8 -0.00 0.03 -0.00 -0.04 0.10 -0.08 -0.05 -0.05 0.02 5 1 -0.02 0.06 0.05 -0.16 0.14 0.65 -0.04 -0.02 -0.14 6 7 0.01 -0.00 0.02 0.00 0.01 -0.04 -0.01 0.02 -0.04 7 7 -0.03 0.01 -0.02 0.01 -0.03 0.03 0.01 -0.04 0.07 8 7 -0.04 0.02 -0.01 0.02 -0.05 0.01 0.03 -0.07 0.03 9 7 -0.01 0.00 -0.00 0.04 -0.02 -0.00 -0.03 0.01 -0.00 10 7 0.00 -0.00 -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 -0.03 0.02 0.01 0.02 -0.04 -0.04 0.03 -0.06 -0.03 13 6 0.04 -0.03 0.02 -0.01 0.08 -0.02 -0.09 0.15 -0.06 14 6 0.03 0.02 -0.00 -0.00 0.07 0.01 -0.03 -0.05 -0.01 15 6 0.11 0.02 -0.11 -0.00 -0.01 0.04 -0.01 -0.01 0.00 16 6 -0.10 0.00 0.07 0.04 -0.13 0.05 0.02 0.02 -0.04 17 6 -0.23 -0.03 0.14 0.05 -0.14 0.04 -0.01 0.02 -0.01 18 6 -0.24 -0.03 0.22 0.06 -0.15 0.08 -0.03 0.02 0.02 19 6 0.24 -0.05 -0.23 0.03 -0.10 0.02 0.04 -0.01 -0.01 20 6 0.27 -0.01 -0.22 0.03 -0.02 0.06 0.03 -0.01 -0.01 21 6 0.03 0.01 -0.00 -0.11 0.05 -0.01 0.09 -0.04 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 23 6 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.02 0.01 -0.00 24 6 -0.01 0.00 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 -0.01 -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 -0.00 0.00 31 6 -0.00 0.01 -0.01 0.03 -0.01 0.02 -0.02 0.00 -0.01 32 1 0.03 -0.02 0.00 -0.03 0.05 0.01 -0.06 0.09 0.05 33 1 -0.04 0.03 0.03 0.04 -0.07 -0.08 0.06 -0.09 -0.08 34 1 -0.08 0.00 0.10 0.13 -0.14 0.15 0.03 0.02 -0.08 35 1 -0.42 0.02 0.45 0.02 -0.19 0.09 -0.05 0.05 0.07 36 1 0.03 0.01 0.01 -0.27 0.06 -0.01 0.23 -0.04 0.03 37 1 0.01 0.01 0.02 -0.07 -0.02 -0.02 0.07 0.00 0.01 38 1 -0.00 -0.01 0.02 -0.02 0.02 -0.04 0.01 -0.00 0.01 39 1 0.00 0.01 0.01 -0.03 -0.02 -0.03 0.04 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 -0.00 -0.05 0.03 0.00 0.04 -0.01 0.01 42 1 0.12 -0.06 0.10 -0.09 0.13 -0.19 -0.40 0.28 -0.42 43 1 0.01 -0.13 -0.05 0.04 0.24 0.08 0.11 0.56 0.15 28 29 30 A A A Frequencies -- 406.0020 441.4053 448.0891 Red. masses -- 2.8753 5.5596 7.5038 Frc consts -- 0.2793 0.6382 0.8877 IR Inten -- 0.2020 34.0838 241.8656 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 -0.01 0.01 2 9 -0.00 0.00 -0.00 -0.06 -0.04 -0.05 -0.19 -0.21 -0.16 3 9 -0.00 0.00 -0.00 0.06 0.05 0.03 0.23 0.10 0.18 4 8 0.00 0.00 -0.00 0.04 -0.00 -0.06 0.06 -0.00 0.06 5 1 0.00 -0.00 0.01 0.12 -0.09 -0.42 -0.01 -0.08 0.62 6 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.01 7 7 0.00 0.00 -0.00 0.04 -0.00 -0.03 -0.00 0.01 0.00 8 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 0.00 -0.00 0.00 0.01 -0.11 0.18 -0.02 0.02 -0.06 10 7 -0.00 -0.00 -0.00 0.07 0.02 -0.06 -0.04 -0.00 0.02 11 6 0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.00 -0.00 0.01 12 6 0.00 0.00 -0.00 0.03 0.01 -0.02 -0.00 0.01 0.01 13 6 0.00 -0.00 0.00 -0.02 -0.03 0.03 -0.00 -0.02 -0.00 14 6 -0.00 0.00 -0.00 -0.06 0.00 0.06 0.00 0.00 0.01 15 6 0.00 -0.00 -0.00 -0.05 0.02 0.06 -0.04 0.09 -0.01 16 6 -0.00 -0.00 0.00 0.02 0.03 -0.05 -0.07 0.14 -0.09 17 6 0.00 -0.00 0.00 -0.04 -0.02 -0.06 -0.12 -0.03 -0.24 18 6 0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.01 0.01 -0.08 19 6 -0.00 -0.00 0.00 0.05 -0.07 -0.02 -0.02 -0.15 0.11 20 6 -0.00 0.00 0.00 0.02 0.01 0.07 0.09 0.09 0.18 21 6 -0.01 0.00 -0.00 -0.08 -0.01 0.11 0.05 0.02 -0.02 22 6 0.00 0.00 0.00 0.01 0.00 0.14 -0.02 0.00 -0.04 23 6 -0.00 -0.00 -0.00 0.08 -0.16 0.01 -0.04 0.04 -0.00 24 6 -0.00 -0.00 -0.00 -0.06 -0.14 0.10 0.03 0.02 -0.03 25 6 0.01 0.00 0.00 -0.14 0.12 -0.02 0.08 -0.02 0.00 26 6 -0.20 -0.02 -0.04 0.01 0.11 -0.07 -0.00 -0.02 0.01 27 6 0.20 0.02 0.04 0.09 0.00 -0.04 -0.05 -0.00 -0.00 28 6 0.00 -0.00 0.00 -0.04 -0.03 -0.03 0.03 0.01 0.02 29 6 -0.20 -0.02 -0.05 0.05 0.09 0.07 -0.04 -0.03 -0.02 30 6 0.20 0.02 0.05 -0.01 0.17 0.01 0.00 -0.04 -0.01 31 6 0.00 -0.00 -0.00 -0.11 -0.14 -0.04 0.07 0.04 0.03 32 1 0.00 -0.00 -0.00 -0.02 -0.02 -0.05 0.00 -0.01 0.00 33 1 -0.00 0.00 0.00 0.05 0.01 -0.01 -0.01 0.01 0.02 34 1 0.00 -0.00 0.01 0.08 0.03 -0.10 -0.04 0.13 0.09 35 1 0.00 -0.01 -0.00 -0.04 0.05 0.07 0.07 0.23 -0.01 36 1 -0.03 0.00 -0.00 -0.12 -0.00 0.08 0.07 0.01 0.00 37 1 0.02 -0.00 0.00 0.15 -0.26 -0.10 -0.07 0.06 0.02 38 1 -0.46 -0.05 -0.10 0.11 0.14 -0.16 -0.05 -0.03 0.02 39 1 0.42 0.04 0.09 0.20 -0.02 -0.05 -0.11 -0.01 -0.02 40 1 -0.45 -0.05 -0.10 0.14 0.08 0.21 -0.10 -0.03 -0.07 41 1 0.43 0.04 0.10 0.06 0.22 0.06 -0.04 -0.05 -0.02 42 1 0.01 -0.01 0.01 0.06 -0.07 0.12 0.05 -0.05 0.05 43 1 -0.01 -0.02 -0.00 -0.09 -0.14 -0.02 -0.05 -0.08 -0.02 31 32 33 A A A Frequencies -- 459.4433 462.0888 484.9359 Red. masses -- 4.8019 1.4532 5.1629 Frc consts -- 0.5972 0.1828 0.7153 IR Inten -- 5.3552 23.9631 9.4135 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.03 -0.04 -0.02 0.01 -0.01 0.01 0.02 -0.01 2 9 0.03 0.00 0.04 0.03 -0.01 0.03 0.01 -0.02 -0.01 3 9 -0.04 -0.05 -0.03 -0.02 -0.03 -0.01 -0.03 0.03 0.02 4 8 0.02 -0.05 -0.02 0.04 -0.04 0.02 -0.08 0.02 -0.03 5 1 -0.06 -0.06 0.45 -0.10 -0.09 0.94 -0.08 0.16 -0.20 6 7 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 7 7 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.00 8 7 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 9 7 -0.09 -0.06 0.06 0.01 -0.01 0.01 -0.03 -0.05 0.06 10 7 -0.09 0.00 -0.05 0.02 0.01 0.01 -0.00 -0.00 -0.04 11 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 13 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.06 0.05 0.00 14 6 0.01 -0.05 0.06 0.00 -0.03 0.01 0.06 -0.01 -0.01 15 6 -0.03 -0.01 0.05 0.02 -0.01 -0.03 0.24 -0.06 -0.20 16 6 0.04 0.03 -0.04 -0.01 0.02 -0.01 -0.16 0.01 0.11 17 6 0.02 0.06 -0.00 0.02 0.04 -0.01 -0.01 0.02 -0.02 18 6 -0.07 0.06 0.00 -0.03 0.05 -0.02 0.10 0.02 -0.10 19 6 0.04 0.01 -0.08 -0.02 0.02 -0.00 -0.20 -0.03 0.24 20 6 -0.03 -0.02 -0.03 0.01 -0.00 -0.04 0.17 -0.07 -0.13 21 6 0.06 -0.03 0.08 -0.00 0.00 -0.01 -0.01 0.01 0.01 22 6 -0.10 0.00 0.04 0.03 0.01 0.01 -0.01 0.01 0.03 23 6 -0.11 -0.08 -0.04 0.04 -0.02 0.01 -0.02 -0.07 0.01 24 6 0.05 -0.08 0.07 -0.01 -0.02 -0.00 -0.01 -0.06 0.05 25 6 0.23 0.09 0.06 -0.06 -0.00 -0.02 0.02 0.04 0.03 26 6 0.02 0.06 -0.03 -0.00 0.01 -0.01 0.01 0.03 0.00 27 6 -0.14 -0.01 -0.06 0.04 0.01 -0.00 -0.02 -0.00 -0.01 28 6 0.08 -0.00 0.01 -0.02 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.15 0.03 -0.00 0.04 0.00 0.01 -0.03 0.03 0.02 30 6 0.01 0.09 0.01 -0.00 0.01 -0.00 -0.00 0.06 0.01 31 6 0.24 -0.05 0.05 -0.06 -0.01 -0.00 0.04 -0.05 -0.01 32 1 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.02 0.02 33 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.04 -0.02 -0.02 34 1 0.06 0.03 -0.07 -0.06 0.02 0.10 -0.49 0.02 0.27 35 1 -0.14 0.06 0.08 -0.05 0.05 0.01 0.23 0.05 -0.22 36 1 0.15 -0.03 0.06 -0.05 0.01 -0.05 -0.03 0.01 -0.01 37 1 -0.16 -0.14 -0.13 0.07 -0.03 0.00 -0.01 -0.11 -0.05 38 1 -0.10 0.05 -0.11 0.03 0.01 -0.01 -0.00 0.04 -0.04 39 1 -0.34 -0.05 -0.12 0.10 0.00 0.00 -0.05 -0.00 -0.01 40 1 -0.37 -0.00 0.00 0.09 0.01 0.02 -0.07 0.02 0.05 41 1 -0.15 0.09 -0.01 0.03 0.02 0.01 -0.02 0.06 0.01 42 1 -0.07 0.02 -0.02 -0.06 0.01 -0.02 -0.05 0.11 -0.14 43 1 0.05 0.05 0.01 0.02 0.03 0.00 0.18 0.20 0.04 34 35 36 A A A Frequencies -- 535.4280 540.3765 554.3166 Red. masses -- 6.2643 7.9066 6.1086 Frc consts -- 1.0581 1.3603 1.1059 IR Inten -- 675.1397 59.0232 6.1584 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.04 -0.02 0.15 0.13 -0.07 -0.04 -0.01 2 9 -0.05 0.04 -0.05 -0.03 0.03 -0.02 0.02 -0.00 0.04 3 9 0.10 -0.05 0.10 0.04 -0.03 0.05 -0.02 0.04 -0.00 4 8 0.05 -0.10 0.06 0.01 -0.05 0.02 0.07 0.04 -0.02 5 1 0.08 -0.27 0.10 0.07 -0.13 -0.21 0.13 -0.19 -0.05 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.02 0.01 0.00 0.02 0.00 -0.00 0.05 0.00 0.00 8 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.01 -0.01 0.01 0.00 -0.06 0.04 -0.14 0.01 -0.03 10 7 0.03 -0.05 -0.12 -0.07 0.12 0.24 -0.09 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.05 -0.01 -0.01 -0.18 -0.04 -0.03 14 6 -0.08 -0.03 -0.06 -0.05 -0.02 -0.02 -0.15 0.06 -0.05 15 6 0.01 0.17 -0.10 0.01 0.09 -0.05 -0.06 -0.03 -0.03 16 6 0.04 -0.07 0.09 0.02 -0.03 0.06 -0.03 -0.05 -0.01 17 6 0.05 -0.15 0.03 0.05 -0.08 0.00 0.09 -0.00 -0.05 18 6 0.03 -0.16 0.02 0.02 -0.09 0.01 0.03 -0.00 0.06 19 6 -0.14 0.29 -0.05 -0.09 0.14 -0.02 0.01 -0.01 0.07 20 6 -0.01 0.23 -0.13 0.01 0.11 -0.09 0.09 -0.04 -0.05 21 6 0.04 -0.07 -0.02 0.02 -0.04 0.00 0.03 0.09 0.02 22 6 -0.03 -0.02 -0.02 -0.05 0.01 0.03 0.35 0.04 0.09 23 6 0.00 0.02 -0.04 -0.02 -0.13 0.05 0.10 0.00 0.02 24 6 -0.03 0.03 0.04 0.01 -0.12 -0.05 -0.16 0.01 -0.05 25 6 -0.02 0.04 0.10 0.06 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.02 -0.01 0.10 0.05 0.03 -0.21 0.10 0.00 0.02 27 6 -0.02 -0.02 0.09 0.03 0.05 -0.20 -0.08 -0.01 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.06 -0.11 -0.01 -0.02 29 6 -0.02 0.06 0.06 0.03 -0.11 -0.12 -0.07 -0.02 -0.02 30 6 -0.02 0.06 0.07 0.05 -0.10 -0.16 0.09 -0.00 0.02 31 6 0.03 -0.03 -0.11 -0.04 -0.00 0.26 0.23 0.05 0.05 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.04 -0.01 -0.02 33 1 0.04 0.01 0.02 0.03 0.00 0.01 0.09 0.01 0.02 34 1 0.13 -0.08 0.31 0.02 -0.03 0.18 -0.19 -0.04 0.09 35 1 -0.02 -0.40 -0.12 -0.04 -0.22 -0.04 -0.05 0.01 0.16 36 1 0.25 -0.08 0.00 0.17 -0.05 0.03 -0.14 0.10 -0.02 37 1 0.07 -0.00 -0.04 0.01 -0.18 -0.00 0.23 0.01 0.08 38 1 -0.02 -0.00 0.06 0.05 0.02 -0.15 0.25 0.02 0.05 39 1 -0.05 0.05 0.14 0.07 -0.08 -0.31 -0.01 -0.01 -0.01 40 1 -0.05 0.05 0.13 0.06 -0.08 -0.28 0.01 -0.01 -0.01 41 1 -0.02 0.04 0.05 0.04 -0.05 -0.12 0.23 0.02 0.05 42 1 -0.14 -0.03 0.01 -0.07 -0.01 0.00 -0.02 -0.11 0.13 43 1 -0.13 -0.03 -0.01 -0.06 -0.01 -0.00 -0.36 -0.21 -0.03 37 38 39 A A A Frequencies -- 560.7383 575.0517 579.7185 Red. masses -- 3.7513 6.8819 3.7343 Frc consts -- 0.6950 1.3408 0.7394 IR Inten -- 62.5706 20.2414 60.2574 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.05 0.00 0.01 0.04 -0.01 0.02 -0.00 -0.00 2 9 -0.01 0.00 0.05 -0.01 0.01 -0.00 -0.02 0.01 0.00 3 9 -0.04 0.02 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 4 8 0.05 0.05 -0.03 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 5 1 0.10 -0.12 -0.11 -0.02 0.04 -0.04 -0.03 0.06 -0.02 6 7 -0.02 -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 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.06 0.03 0.01 0.04 -0.03 0.01 0.12 0.02 0.01 10 7 0.04 0.00 0.01 -0.03 -0.13 0.06 -0.08 0.01 -0.04 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 -0.00 13 6 -0.12 -0.03 -0.01 0.04 0.01 0.02 0.06 0.01 0.02 14 6 -0.09 0.05 0.01 0.03 -0.01 0.04 0.04 -0.02 0.03 15 6 -0.07 -0.02 0.04 0.01 0.02 0.04 -0.01 0.01 0.05 16 6 -0.06 -0.01 0.02 0.00 0.03 0.03 -0.01 0.03 0.03 17 6 0.20 0.00 -0.17 0.05 -0.00 -0.04 0.07 0.00 -0.07 18 6 -0.02 0.01 0.06 -0.04 -0.01 -0.02 -0.04 0.00 -0.01 19 6 -0.01 -0.04 0.05 -0.03 -0.02 -0.02 -0.01 -0.03 -0.03 20 6 0.13 -0.05 -0.09 0.01 0.01 -0.02 0.01 0.01 -0.01 21 6 0.06 0.05 0.06 -0.03 -0.05 0.02 -0.02 -0.03 -0.00 22 6 -0.17 0.03 -0.04 -0.05 -0.05 0.01 -0.17 -0.01 -0.04 23 6 -0.05 0.03 -0.02 0.00 -0.02 0.01 -0.00 0.03 -0.00 24 6 0.06 0.02 0.01 0.00 -0.02 0.00 0.02 0.02 -0.00 25 6 0.03 0.00 0.00 -0.05 0.11 -0.07 -0.17 -0.04 -0.02 26 6 -0.04 -0.01 -0.01 0.01 0.11 -0.03 0.04 -0.02 0.02 27 6 0.03 0.00 0.00 -0.01 -0.20 0.10 -0.01 0.04 -0.02 28 6 0.06 0.01 0.02 -0.06 -0.16 0.05 -0.21 0.01 -0.06 29 6 0.03 -0.00 0.01 0.01 -0.24 0.04 -0.02 0.05 -0.01 30 6 -0.04 -0.01 -0.01 0.02 0.09 -0.06 0.05 -0.02 0.03 31 6 -0.11 0.00 -0.03 0.06 0.51 -0.15 0.23 -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 -0.37 -0.00 0.22 -0.05 0.03 0.08 -0.09 0.03 0.09 35 1 -0.31 0.02 0.38 -0.12 -0.03 0.05 -0.17 -0.01 0.12 36 1 0.36 0.03 0.15 -0.04 -0.05 0.05 0.10 -0.04 0.03 37 1 -0.06 0.05 0.01 -0.00 -0.05 -0.03 -0.04 0.05 0.01 38 1 -0.14 -0.02 -0.03 0.17 0.15 -0.20 0.42 0.01 0.15 39 1 -0.03 -0.01 -0.01 0.14 -0.34 0.01 0.35 0.11 0.09 40 1 -0.04 -0.01 -0.01 0.07 -0.26 0.23 0.34 0.09 0.04 41 1 -0.14 -0.02 -0.03 0.09 0.25 0.09 0.43 -0.02 0.09 42 1 0.00 -0.07 0.10 0.01 0.03 -0.02 0.02 0.03 -0.03 43 1 -0.24 -0.14 -0.02 0.09 0.05 0.02 0.11 0.06 0.01 40 41 42 A A A Frequencies -- 588.6754 602.1379 630.2271 Red. masses -- 4.0757 7.6148 8.1885 Frc consts -- 0.8322 1.6267 1.9162 IR Inten -- 208.3058 7.7712 1062.3932 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 -0.03 -0.02 0.17 0.08 0.00 -0.14 -0.04 2 9 -0.04 0.04 0.01 -0.02 -0.08 0.01 -0.11 -0.16 -0.10 3 9 0.01 -0.06 0.04 -0.04 0.05 -0.05 -0.05 0.03 -0.06 4 8 -0.06 -0.03 0.00 -0.03 0.05 0.08 -0.05 -0.07 -0.05 5 1 -0.06 0.12 -0.20 -0.04 0.13 0.06 -0.10 0.09 0.05 6 7 0.02 0.00 0.00 0.01 0.02 0.06 0.06 -0.00 -0.00 7 7 -0.03 -0.00 -0.01 -0.07 0.01 0.04 -0.09 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.00 -0.01 0.08 0.01 0.03 9 7 -0.07 0.01 -0.05 0.02 -0.21 -0.10 -0.05 0.14 0.14 10 7 0.02 0.01 -0.00 0.02 -0.02 -0.07 -0.01 0.01 0.06 11 6 0.01 0.00 0.00 0.00 0.02 0.06 0.02 -0.00 -0.01 12 6 -0.03 -0.00 -0.01 -0.06 -0.01 0.03 -0.09 -0.00 -0.04 13 6 0.12 0.03 0.03 0.10 -0.00 -0.10 0.17 0.03 0.09 14 6 0.09 -0.04 0.07 0.08 0.03 -0.19 0.07 -0.07 0.07 15 6 -0.01 0.06 0.13 -0.12 -0.04 -0.03 -0.05 -0.05 -0.00 16 6 -0.01 0.09 0.10 -0.11 -0.09 -0.04 -0.07 -0.11 -0.04 17 6 0.18 -0.01 -0.16 0.11 -0.02 -0.13 0.04 -0.04 -0.10 18 6 -0.11 -0.03 -0.04 0.08 0.04 0.17 0.13 0.06 0.21 19 6 -0.06 -0.06 -0.08 0.16 0.13 0.03 0.13 0.38 0.06 20 6 0.02 0.04 -0.05 -0.05 -0.01 0.07 -0.04 0.03 -0.02 21 6 -0.07 -0.09 -0.00 0.06 -0.01 -0.21 -0.05 0.03 0.08 22 6 0.19 -0.08 0.07 0.05 -0.08 -0.16 0.01 0.14 0.15 23 6 0.03 0.04 0.01 -0.02 -0.13 0.08 0.02 0.03 -0.08 24 6 -0.02 0.03 -0.02 -0.01 -0.12 0.01 -0.00 0.04 0.03 25 6 0.05 -0.01 0.02 -0.01 0.03 0.03 0.01 -0.00 -0.02 26 6 -0.00 -0.02 0.01 -0.02 0.05 0.08 0.02 -0.03 -0.07 27 6 -0.00 0.02 -0.01 -0.02 -0.00 0.09 0.02 -0.01 -0.08 28 6 0.06 0.02 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.02 -0.00 -0.01 0.02 0.03 0.00 -0.01 -0.02 30 6 -0.01 -0.02 0.01 -0.01 0.05 0.02 0.01 -0.01 -0.02 31 6 -0.05 -0.05 -0.00 0.01 -0.06 -0.05 -0.01 0.06 0.03 32 1 0.02 0.00 0.00 0.03 0.02 0.06 0.03 -0.00 -0.01 33 1 -0.07 -0.01 -0.02 -0.15 0.00 0.04 -0.28 -0.02 -0.10 34 1 -0.19 0.09 0.25 -0.25 -0.09 0.04 -0.17 -0.11 0.04 35 1 -0.41 -0.09 0.23 -0.13 0.08 0.43 0.06 0.06 0.28 36 1 -0.42 -0.07 -0.07 0.06 -0.02 -0.14 -0.10 0.05 -0.09 37 1 -0.01 0.05 0.00 0.01 -0.24 -0.06 -0.02 0.08 -0.01 38 1 -0.12 -0.04 0.01 -0.03 0.05 0.06 0.02 -0.02 -0.09 39 1 -0.12 0.03 -0.02 -0.04 0.02 0.11 0.02 -0.04 -0.10 40 1 -0.10 0.02 -0.05 -0.03 0.01 0.09 0.00 -0.01 -0.04 41 1 -0.10 -0.05 -0.03 -0.02 0.05 0.02 -0.00 -0.00 -0.01 42 1 0.03 0.07 -0.06 0.16 -0.02 -0.06 0.03 0.09 -0.03 43 1 0.23 0.13 0.03 0.01 -0.06 -0.07 0.32 0.17 0.10 43 44 45 A A A Frequencies -- 647.4738 657.2967 661.1135 Red. masses -- 6.4380 3.9280 6.8662 Frc consts -- 1.5902 0.9999 1.7682 IR Inten -- 226.5931 73.4673 30.7627 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.13 0.05 0.00 0.02 0.00 -0.01 -0.03 0.03 2 9 0.03 0.07 0.04 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.06 -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 -0.01 -0.03 -0.00 5 1 0.00 -0.06 -0.21 0.03 -0.09 0.05 -0.01 0.02 -0.07 6 7 0.03 0.01 0.05 0.15 -0.00 -0.00 -0.06 0.01 0.02 7 7 -0.07 0.01 0.01 -0.16 -0.02 -0.07 0.04 0.02 0.04 8 7 0.08 0.00 0.00 0.26 0.02 0.09 -0.08 -0.01 -0.04 9 7 -0.05 0.02 0.08 0.06 -0.02 0.00 -0.00 -0.04 0.05 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 -0.00 0.01 0.03 12 6 -0.07 -0.00 0.01 -0.19 -0.01 -0.08 0.05 0.00 0.04 13 6 0.02 -0.03 -0.07 -0.04 0.02 0.08 0.03 -0.02 -0.08 14 6 0.05 -0.06 -0.10 -0.07 0.02 -0.02 0.05 -0.02 -0.05 15 6 0.02 0.02 0.01 -0.02 0.01 -0.02 0.02 0.00 -0.01 16 6 -0.01 0.04 0.05 0.01 0.00 -0.01 -0.01 0.01 0.02 17 6 0.06 -0.00 -0.03 -0.01 0.01 0.02 0.03 -0.00 -0.02 18 6 -0.09 -0.04 -0.06 -0.02 -0.01 -0.03 -0.04 -0.01 -0.01 19 6 -0.02 -0.10 -0.10 -0.02 -0.07 -0.00 0.01 -0.03 -0.04 20 6 -0.08 0.04 0.06 0.02 -0.01 -0.00 -0.05 0.01 0.04 21 6 0.04 0.27 -0.15 0.00 -0.01 0.01 0.01 0.10 -0.08 22 6 0.02 0.33 -0.04 -0.03 -0.03 -0.02 -0.00 0.12 -0.03 23 6 -0.01 -0.10 0.01 0.01 -0.00 0.01 0.00 -0.10 0.01 24 6 0.05 -0.09 0.04 -0.10 -0.00 -0.03 -0.00 -0.06 0.01 25 6 -0.01 0.04 -0.02 0.01 -0.02 0.01 0.01 -0.06 0.02 26 6 -0.03 0.12 0.05 0.04 -0.05 -0.03 0.06 -0.23 -0.18 27 6 -0.01 -0.02 0.10 -0.01 0.01 -0.06 0.06 0.03 -0.27 28 6 -0.01 -0.04 0.01 0.03 0.02 0.00 0.00 0.06 -0.02 29 6 0.02 -0.07 -0.05 -0.03 0.04 0.04 -0.07 0.20 0.20 30 6 0.01 0.06 -0.11 0.01 -0.02 0.07 -0.06 -0.06 0.30 31 6 0.00 -0.07 0.02 -0.00 0.04 -0.02 -0.00 0.24 -0.10 32 1 0.00 -0.00 0.03 -0.05 -0.01 -0.05 0.03 0.00 0.04 33 1 -0.23 0.01 0.00 -0.70 -0.06 -0.23 0.21 0.03 0.11 34 1 -0.04 0.04 0.07 0.02 0.00 -0.01 -0.05 0.01 0.04 35 1 -0.21 -0.10 0.01 0.01 -0.02 -0.06 -0.09 -0.03 0.03 36 1 0.11 0.30 -0.43 0.16 -0.02 0.08 0.02 0.11 -0.19 37 1 -0.14 -0.08 0.01 0.21 -0.02 0.05 -0.01 -0.14 -0.05 38 1 0.00 0.13 0.01 -0.03 -0.06 -0.02 0.05 -0.24 -0.12 39 1 0.03 -0.05 0.07 -0.09 0.01 -0.06 0.04 0.06 -0.25 40 1 0.04 -0.08 0.01 -0.11 0.04 0.01 -0.07 0.21 0.16 41 1 0.03 0.10 -0.07 -0.05 -0.03 0.05 -0.06 -0.09 0.28 42 1 -0.08 0.00 -0.10 -0.04 0.01 0.16 0.00 -0.01 -0.11 43 1 0.06 0.07 -0.02 -0.16 -0.01 0.15 0.08 0.01 -0.08 46 47 48 A A A Frequencies -- 670.2232 688.7550 711.7305 Red. masses -- 3.6388 3.5378 4.9629 Frc consts -- 0.9630 0.9888 1.4812 IR Inten -- 2.6649 30.0785 52.2579 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 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.04 -0.02 -0.04 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 0.01 4 8 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 5 1 0.02 -0.03 -0.04 -0.01 0.02 -0.01 -0.03 0.02 0.01 6 7 0.04 0.00 0.01 0.24 0.02 0.07 -0.00 0.01 0.03 7 7 -0.03 -0.00 -0.01 0.23 0.02 0.06 -0.01 0.01 0.02 8 7 0.07 0.01 0.02 -0.09 -0.01 -0.03 0.02 -0.00 -0.02 9 7 -0.20 -0.02 -0.06 0.01 -0.00 0.00 0.04 -0.03 -0.02 10 7 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.01 -0.00 -0.01 -0.26 -0.01 -0.06 -0.00 0.01 0.02 12 6 -0.05 -0.00 -0.02 -0.10 -0.00 -0.01 -0.01 -0.01 0.02 13 6 -0.05 -0.01 -0.01 0.01 -0.01 -0.02 0.06 -0.01 -0.06 14 6 -0.02 0.01 -0.01 0.02 -0.00 0.01 0.04 -0.03 0.02 15 6 -0.03 0.00 0.01 0.01 0.00 0.00 -0.21 0.02 0.28 16 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.07 0.03 -0.01 17 6 -0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.07 0.00 0.06 18 6 0.01 -0.00 -0.01 0.00 0.00 0.00 0.08 0.02 -0.06 19 6 -0.02 0.01 0.02 0.00 0.01 -0.00 -0.11 0.04 0.12 20 6 0.04 -0.00 -0.04 -0.01 0.00 0.01 0.26 -0.03 -0.24 21 6 0.06 -0.01 0.04 -0.01 0.00 -0.00 -0.01 0.08 -0.06 22 6 0.08 -0.04 0.02 -0.00 0.00 -0.00 -0.00 0.05 -0.06 23 6 -0.05 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.04 0.00 24 6 0.33 0.00 0.08 -0.01 -0.00 -0.00 -0.03 -0.03 -0.03 25 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.09 -0.03 -0.04 0.00 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 -0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 29 6 0.05 0.03 0.03 -0.00 -0.00 -0.00 -0.02 0.00 0.02 30 6 -0.09 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.03 31 6 0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 32 1 -0.05 -0.00 -0.02 -0.81 -0.06 -0.20 0.01 0.00 0.02 33 1 -0.19 -0.01 -0.05 -0.30 -0.01 -0.05 -0.04 0.00 0.03 34 1 0.05 -0.01 -0.04 -0.00 0.01 0.01 0.64 0.02 -0.39 35 1 0.04 -0.01 -0.04 -0.00 0.01 0.01 0.07 0.03 -0.04 36 1 -0.13 -0.01 0.02 -0.02 0.00 -0.01 -0.12 0.09 -0.16 37 1 -0.63 0.00 -0.18 0.02 -0.00 0.01 0.04 -0.05 -0.00 38 1 0.10 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.03 39 1 0.34 0.04 0.05 -0.01 -0.00 -0.00 -0.05 0.01 0.00 40 1 0.31 0.05 0.09 -0.01 -0.00 -0.00 -0.05 -0.00 0.01 41 1 0.09 0.01 0.05 -0.00 -0.00 -0.00 -0.01 0.01 0.03 42 1 -0.03 -0.02 0.04 0.01 -0.01 -0.07 0.06 -0.01 -0.07 43 1 -0.10 -0.03 0.02 0.03 0.00 -0.03 0.07 -0.00 -0.07 49 50 51 A A A Frequencies -- 735.5310 746.6352 749.7974 Red. masses -- 6.7771 3.5184 6.0831 Frc consts -- 2.1602 1.1556 2.0149 IR Inten -- 77.4773 10.7633 96.1645 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.05 -0.00 0.00 0.01 -0.01 0.02 0.04 2 9 -0.10 -0.06 -0.11 0.01 0.01 0.02 0.05 0.02 0.06 3 9 -0.14 -0.13 -0.13 0.03 0.03 0.03 0.13 0.11 0.11 4 8 0.01 -0.06 -0.05 -0.01 -0.01 -0.01 -0.02 -0.05 -0.06 5 1 0.03 -0.13 -0.13 -0.01 0.01 0.00 -0.04 0.02 -0.02 6 7 0.01 -0.02 -0.08 0.00 -0.01 -0.02 0.02 -0.03 -0.09 7 7 0.02 -0.02 -0.06 0.01 -0.01 -0.01 0.05 -0.03 -0.05 8 7 -0.04 0.01 0.06 -0.03 0.00 0.01 -0.12 0.01 0.05 9 7 0.02 -0.09 -0.12 0.03 -0.01 -0.01 -0.00 -0.06 -0.10 10 7 0.01 -0.02 -0.05 -0.02 -0.00 -0.01 0.02 -0.01 -0.04 11 6 0.02 -0.03 -0.07 0.00 -0.01 -0.02 0.01 -0.03 -0.08 12 6 0.02 0.03 -0.05 0.01 0.01 -0.01 0.03 0.03 -0.06 13 6 -0.15 0.01 0.23 0.03 0.02 0.06 0.06 0.07 0.30 14 6 -0.03 -0.04 0.11 -0.00 -0.01 0.03 -0.00 -0.04 0.13 15 6 0.21 0.09 0.06 -0.04 -0.03 0.00 -0.10 -0.11 -0.02 16 6 0.10 0.20 0.13 -0.02 -0.05 -0.02 -0.07 -0.19 -0.09 17 6 -0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 18 6 0.07 0.00 0.08 -0.02 0.01 -0.02 -0.07 0.03 -0.07 19 6 0.07 0.01 0.04 -0.02 0.02 -0.01 -0.06 0.09 -0.05 20 6 -0.00 0.02 0.08 -0.00 -0.01 -0.02 -0.05 -0.02 -0.08 21 6 0.01 0.19 -0.01 -0.02 0.03 -0.01 0.02 0.13 0.02 22 6 0.05 0.03 -0.11 0.03 0.01 -0.01 0.03 0.00 -0.07 23 6 -0.01 -0.05 0.01 -0.05 -0.01 -0.01 0.02 -0.03 -0.00 24 6 0.02 -0.04 -0.07 -0.09 -0.00 -0.03 0.07 -0.02 -0.05 25 6 0.03 -0.01 -0.03 0.24 0.02 0.05 -0.09 -0.02 -0.06 26 6 -0.02 0.04 0.03 -0.11 -0.00 -0.02 0.03 0.05 0.03 27 6 -0.00 0.04 0.03 0.12 0.02 0.03 -0.06 0.03 0.01 28 6 -0.02 0.01 0.02 -0.24 -0.02 -0.05 0.09 0.02 0.04 29 6 -0.00 -0.00 0.05 0.12 0.01 0.03 -0.06 -0.02 0.03 30 6 -0.02 -0.03 0.05 -0.12 -0.02 -0.02 0.04 -0.03 0.06 31 6 0.02 -0.02 -0.04 0.07 0.00 0.01 -0.02 -0.02 -0.04 32 1 0.01 -0.01 -0.07 -0.01 -0.00 -0.01 -0.02 -0.00 -0.07 33 1 0.06 -0.01 -0.11 0.05 -0.00 -0.02 0.19 -0.01 -0.11 34 1 0.15 0.20 0.30 -0.03 -0.05 -0.08 -0.18 -0.18 -0.25 35 1 0.09 0.10 0.13 -0.03 -0.02 -0.03 -0.10 -0.08 -0.12 36 1 0.16 0.19 -0.00 0.07 0.03 -0.01 0.16 0.13 -0.00 37 1 0.01 -0.07 -0.00 0.47 -0.03 0.12 -0.21 -0.03 -0.08 38 1 -0.05 0.03 0.09 -0.43 -0.04 -0.08 0.16 0.05 0.12 39 1 0.02 0.04 0.04 0.26 0.03 0.06 -0.10 0.03 0.00 40 1 0.02 -0.00 0.05 0.28 0.02 0.07 -0.10 -0.02 0.00 41 1 -0.04 0.01 0.09 -0.39 -0.03 -0.07 0.15 0.03 0.12 42 1 -0.30 0.06 0.18 0.02 0.03 0.04 -0.04 0.11 0.23 43 1 -0.04 0.14 0.25 0.06 0.03 0.05 0.15 0.12 0.27 52 53 54 A A A Frequencies -- 786.3528 806.9549 815.0431 Red. masses -- 6.9577 3.6470 1.6149 Frc consts -- 2.5349 1.3992 0.6321 IR Inten -- 12.6288 190.5937 90.4111 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 -0.00 0.02 0.00 0.01 0.01 -0.00 2 9 0.01 0.00 0.01 -0.02 -0.02 -0.03 -0.00 -0.00 -0.01 3 9 -0.00 -0.00 -0.01 0.04 0.03 0.03 0.01 0.00 0.00 4 8 0.00 0.04 0.02 0.00 -0.06 -0.07 -0.00 -0.02 -0.02 5 1 0.01 0.02 0.01 0.00 -0.05 -0.09 0.00 -0.03 -0.03 6 7 -0.00 0.01 0.02 -0.02 0.01 0.06 -0.00 0.00 0.02 7 7 -0.01 0.01 0.01 -0.03 0.04 0.01 -0.01 0.01 0.00 8 7 0.03 -0.00 -0.02 0.09 -0.01 -0.04 0.02 -0.00 -0.01 9 7 -0.01 0.15 0.05 0.05 -0.08 -0.06 -0.02 -0.02 -0.02 10 7 0.05 -0.06 -0.18 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 11 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.00 0.01 0.01 12 6 -0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 -0.00 0.01 13 6 0.01 -0.01 -0.08 -0.04 -0.10 -0.18 0.01 -0.02 -0.04 14 6 -0.01 0.01 -0.01 0.02 -0.01 0.12 -0.00 -0.00 0.03 15 6 -0.00 0.01 -0.02 0.07 -0.07 0.02 0.01 -0.01 0.01 16 6 0.00 -0.00 -0.01 0.05 -0.05 -0.02 0.01 -0.01 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 0.01 18 6 -0.00 -0.01 0.01 -0.05 0.03 -0.01 -0.01 0.01 -0.00 19 6 0.01 -0.01 0.00 -0.01 0.08 -0.03 -0.00 0.01 -0.01 20 6 -0.00 0.00 0.01 -0.05 -0.02 -0.01 -0.01 -0.01 -0.00 21 6 -0.02 -0.13 0.04 0.01 0.18 0.17 -0.02 0.05 0.03 22 6 -0.02 0.03 0.09 -0.04 -0.09 -0.04 0.03 -0.02 0.00 23 6 0.01 -0.09 -0.06 0.08 0.05 0.03 -0.16 0.02 -0.03 24 6 0.04 -0.04 -0.13 -0.06 0.03 -0.03 0.09 0.01 0.02 25 6 0.05 -0.07 -0.19 0.02 -0.00 -0.01 -0.03 -0.00 -0.01 26 6 -0.03 0.31 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 27 6 -0.02 0.25 -0.02 0.01 0.02 0.01 -0.03 0.00 -0.01 28 6 -0.04 0.04 0.12 -0.03 0.00 -0.00 0.05 0.01 0.01 29 6 -0.01 -0.21 0.14 0.02 -0.01 0.01 -0.03 -0.01 -0.00 30 6 -0.02 -0.22 0.19 0.01 -0.02 0.01 -0.01 -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 0.01 33 1 -0.04 -0.00 0.03 -0.19 0.02 0.06 -0.04 0.00 0.02 34 1 -0.09 -0.00 0.06 -0.34 -0.04 0.17 -0.07 -0.01 0.04 35 1 0.04 -0.00 -0.03 0.04 -0.02 -0.15 0.01 -0.00 -0.03 36 1 -0.08 -0.13 0.03 -0.42 0.19 0.21 -0.01 0.04 0.07 37 1 -0.01 -0.02 0.04 -0.37 0.06 -0.09 0.88 0.00 0.25 38 1 -0.10 0.27 0.27 -0.10 -0.01 0.01 0.16 0.02 0.04 39 1 0.01 0.11 -0.15 -0.04 0.01 -0.00 0.07 0.01 0.01 40 1 0.02 -0.19 -0.03 -0.04 -0.02 -0.03 0.11 0.01 0.02 41 1 -0.11 0.04 0.41 -0.10 -0.03 -0.01 0.21 0.02 0.05 42 1 0.07 -0.03 -0.06 -0.14 -0.07 -0.24 -0.01 -0.01 -0.07 43 1 -0.02 -0.05 -0.09 0.08 0.03 -0.16 0.04 0.01 -0.04 55 56 57 A A A Frequencies -- 844.1589 847.4906 851.8446 Red. masses -- 1.6231 1.3297 4.4678 Frc consts -- 0.6815 0.5627 1.9101 IR Inten -- 83.8508 35.3661 1005.8846 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 -0.02 -0.00 0.06 2 9 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.06 -0.03 -0.06 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.05 0.04 0.04 4 8 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.17 0.03 5 1 -0.01 0.06 0.02 -0.00 -0.03 0.00 0.02 0.29 -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 0.07 0.03 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 0.02 -0.00 13 6 -0.05 -0.03 -0.01 0.02 0.01 -0.00 -0.18 -0.06 0.02 14 6 0.04 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.06 -0.03 15 6 0.05 -0.02 -0.05 -0.01 0.01 -0.01 0.10 -0.12 0.14 16 6 -0.13 -0.02 0.11 -0.00 0.00 -0.01 0.06 -0.04 0.07 17 6 0.05 0.00 -0.04 -0.01 -0.00 -0.00 0.06 0.04 0.01 18 6 0.02 0.03 -0.03 0.01 -0.01 0.00 -0.11 0.08 -0.03 19 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.09 -0.03 20 6 -0.02 0.00 0.01 0.00 0.01 0.00 -0.05 -0.10 -0.05 21 6 0.00 0.02 0.03 -0.01 0.01 0.00 0.05 -0.13 -0.06 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 -0.02 0.05 -0.01 23 6 -0.01 0.02 0.03 0.01 0.01 0.02 0.02 -0.09 -0.15 24 6 -0.01 0.01 0.01 -0.03 0.00 -0.00 0.01 -0.01 -0.06 25 6 0.00 0.00 -0.00 0.04 0.00 0.01 0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.01 -0.10 -0.01 -0.02 -0.03 -0.04 0.01 27 6 0.00 0.01 -0.01 -0.08 -0.00 -0.02 -0.03 -0.04 0.04 28 6 -0.00 0.00 0.00 0.03 0.00 0.01 0.01 -0.01 -0.01 29 6 0.00 -0.02 0.00 0.05 -0.00 0.01 0.02 0.06 0.01 30 6 0.00 -0.02 0.01 0.04 -0.00 0.01 0.02 0.06 -0.01 31 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 32 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 33 1 -0.07 0.01 -0.01 0.01 -0.00 0.00 -0.08 0.01 -0.04 34 1 0.71 -0.04 -0.55 0.00 0.00 0.00 -0.04 -0.04 -0.00 35 1 -0.22 0.03 0.21 -0.01 -0.00 0.02 0.08 0.02 -0.29 36 1 -0.08 0.02 0.06 0.04 0.01 0.02 -0.31 -0.10 -0.25 37 1 0.01 0.04 0.05 -0.02 0.02 0.03 0.20 -0.16 -0.21 38 1 -0.00 0.01 0.01 0.60 0.07 0.14 0.19 -0.01 0.02 39 1 0.01 0.00 -0.02 0.58 0.06 0.12 0.16 0.01 0.11 40 1 0.01 -0.02 -0.02 -0.33 -0.04 -0.08 -0.16 0.03 0.02 41 1 -0.00 -0.01 0.01 -0.32 -0.04 -0.07 -0.13 0.04 -0.05 42 1 -0.11 -0.02 -0.03 0.03 0.00 -0.01 -0.31 -0.04 0.07 43 1 -0.01 0.03 0.00 0.02 0.00 -0.01 -0.15 0.00 0.06 58 59 60 A A A Frequencies -- 869.4264 870.3600 876.2735 Red. masses -- 1.6930 1.4791 1.7361 Frc consts -- 0.7540 0.6601 0.7854 IR Inten -- 39.4960 25.5202 149.1252 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 -0.02 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.04 0.01 5 1 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.09 -0.04 6 7 -0.00 -0.00 -0.00 0.04 0.01 0.02 0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.00 0.00 0.05 0.00 0.01 0.00 -0.00 0.01 9 7 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 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 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.18 -0.01 -0.04 -0.00 0.01 -0.00 13 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 0.01 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.05 -0.03 -0.00 15 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.05 -0.02 -0.04 17 6 0.00 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.00 0.08 18 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.12 0.02 -0.12 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.02 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 21 6 0.00 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 22 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 23 6 0.04 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.01 0.04 24 6 -0.09 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.02 25 6 0.13 0.01 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 26 6 -0.05 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 27 6 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 28 6 0.09 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.10 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 -0.10 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.00 31 6 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.14 -0.00 0.03 -0.00 -0.01 -0.01 33 1 -0.01 -0.00 -0.00 0.94 0.05 0.21 0.01 0.01 0.00 34 1 -0.01 -0.00 0.00 0.03 -0.00 -0.02 -0.26 -0.02 0.15 35 1 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.61 0.00 0.65 36 1 -0.01 -0.00 -0.01 -0.05 0.01 0.00 -0.03 -0.01 -0.06 37 1 -0.16 -0.00 -0.04 0.01 0.01 0.00 -0.00 0.03 0.08 38 1 0.23 0.03 0.05 0.00 0.00 0.00 -0.01 0.01 -0.00 39 1 0.25 0.03 0.06 0.01 0.00 -0.00 -0.00 -0.00 -0.02 40 1 0.66 0.07 0.15 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 41 1 0.55 0.05 0.12 0.01 -0.00 0.00 -0.00 -0.01 0.00 42 1 -0.01 -0.00 0.00 -0.03 -0.00 -0.02 -0.14 -0.01 -0.01 43 1 -0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.04 0.04 61 62 63 A A A Frequencies -- 893.8692 899.0692 903.1619 Red. masses -- 3.1954 1.4140 2.0798 Frc consts -- 1.5043 0.6734 0.9995 IR Inten -- 256.1166 10.0301 69.2402 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.09 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 -0.03 -0.02 -0.03 3 9 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 4 8 0.01 0.04 0.02 -0.00 -0.00 0.00 0.01 0.07 0.00 5 1 -0.01 0.18 -0.04 -0.00 0.01 -0.00 0.04 -0.10 0.04 6 7 0.00 -0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.02 7 7 0.00 -0.01 -0.01 0.03 -0.00 0.01 -0.00 0.02 -0.01 8 7 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 9 7 0.01 -0.07 0.04 -0.00 -0.00 0.00 -0.03 -0.04 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 -0.01 -0.01 -0.18 -0.01 -0.05 0.00 0.01 0.01 12 6 0.01 0.02 -0.01 0.03 0.00 0.00 -0.00 -0.01 0.01 13 6 -0.09 -0.02 0.06 -0.00 0.01 0.00 0.04 -0.03 -0.03 14 6 0.11 -0.04 -0.06 0.00 -0.00 0.00 -0.07 -0.03 0.02 15 6 -0.04 0.01 0.03 -0.00 -0.00 0.00 0.05 -0.05 0.06 16 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.04 -0.02 0.05 17 6 0.02 -0.00 -0.02 0.00 0.00 0.00 0.03 0.02 0.02 18 6 -0.06 -0.00 0.06 -0.00 0.00 0.00 -0.04 0.05 -0.03 19 6 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 20 6 0.03 0.01 -0.02 -0.00 -0.00 -0.00 -0.02 -0.05 -0.01 21 6 0.09 0.01 -0.06 0.00 -0.00 -0.00 -0.15 -0.01 -0.08 22 6 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.06 0.00 0.01 23 6 -0.06 0.08 0.21 -0.00 0.00 0.01 0.00 0.04 0.06 24 6 -0.04 0.02 0.13 -0.00 0.00 0.00 -0.01 0.01 0.05 25 6 -0.02 0.02 0.04 -0.00 0.00 0.00 -0.01 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.00 -0.00 0.00 0.02 -0.01 27 6 0.01 0.06 -0.08 0.00 0.00 -0.00 0.01 0.02 -0.03 28 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.00 30 6 0.00 -0.07 0.02 0.00 -0.00 0.00 0.00 -0.02 0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.06 -0.01 -0.03 0.94 0.07 0.24 -0.01 -0.02 -0.01 33 1 -0.02 0.01 -0.04 -0.15 -0.01 -0.04 -0.01 -0.01 0.02 34 1 -0.13 -0.01 0.07 -0.01 -0.00 0.00 0.05 -0.02 0.03 35 1 0.36 -0.00 -0.38 0.00 0.00 -0.01 0.01 0.03 -0.10 36 1 -0.37 0.04 -0.27 0.01 0.00 -0.01 0.90 -0.05 0.06 37 1 -0.02 0.18 0.37 -0.00 0.01 0.01 -0.18 0.07 0.05 38 1 -0.02 0.05 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 39 1 0.01 0.00 -0.14 0.00 -0.00 -0.00 -0.01 0.00 -0.05 40 1 0.02 -0.09 -0.09 0.00 -0.00 -0.00 0.01 -0.03 -0.03 41 1 -0.00 -0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.00 42 1 -0.20 -0.00 0.09 0.01 0.00 0.01 -0.02 -0.01 -0.11 43 1 -0.05 0.04 0.10 -0.01 -0.01 -0.01 0.08 0.03 -0.01 64 65 66 A A A Frequencies -- 916.4062 938.3707 971.1008 Red. masses -- 3.3944 4.9277 6.0531 Frc consts -- 1.6795 2.5565 3.3633 IR Inten -- 469.6710 316.8585 11.7971 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.02 0.01 -0.09 0.00 0.00 -0.01 2 9 -0.04 -0.03 -0.05 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 3 9 0.02 0.02 0.02 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 -0.01 0.00 5 1 -0.07 -0.06 0.07 -0.02 -0.04 -0.03 0.03 -0.15 0.01 6 7 0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.09 0.35 0.24 7 7 -0.00 -0.08 0.04 -0.00 -0.03 0.02 0.05 -0.10 -0.19 8 7 -0.02 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.17 0.04 9 7 -0.01 -0.06 0.05 0.02 0.21 -0.09 0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 -0.00 0.00 0.01 0.06 0.10 -0.26 12 6 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.12 0.16 13 6 0.01 0.21 -0.02 -0.01 0.09 -0.04 0.04 -0.03 0.06 14 6 -0.03 0.11 -0.15 -0.02 0.03 0.05 -0.06 0.04 -0.07 15 6 0.09 -0.08 0.08 0.04 -0.02 0.01 0.01 -0.01 0.01 16 6 0.07 -0.01 0.08 0.03 -0.08 0.05 0.02 -0.01 0.02 17 6 0.03 0.03 0.05 0.04 0.01 0.03 0.01 0.01 0.01 18 6 -0.02 0.07 -0.07 -0.04 0.08 -0.03 -0.01 0.02 -0.01 19 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.07 -0.01 -0.00 0.00 0.01 -0.01 -0.02 -0.00 21 6 0.05 0.01 0.01 0.01 -0.01 0.02 0.05 -0.01 0.01 22 6 -0.02 -0.02 -0.02 -0.01 0.01 0.02 -0.01 -0.00 -0.01 23 6 0.01 0.07 -0.04 -0.08 -0.24 0.32 -0.01 -0.01 0.01 24 6 -0.02 0.03 0.07 0.04 -0.04 -0.15 -0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.01 -0.02 -0.08 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.00 -0.06 0.03 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 -0.00 -0.07 0.07 0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.00 29 6 0.01 -0.05 -0.01 -0.01 0.10 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.04 -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 0.02 0.14 -0.19 -0.39 33 1 0.02 -0.04 -0.05 0.02 -0.02 -0.01 0.05 -0.42 -0.28 34 1 0.04 -0.01 0.10 0.04 -0.08 0.03 0.03 -0.01 0.04 35 1 -0.21 0.04 0.10 -0.01 0.08 -0.06 -0.04 0.01 0.01 36 1 -0.13 0.01 0.04 -0.04 -0.01 0.04 -0.19 0.00 -0.02 37 1 0.04 0.03 -0.10 -0.17 -0.02 0.65 0.01 -0.01 0.03 38 1 0.01 0.03 -0.02 -0.01 -0.07 0.10 -0.00 0.00 0.00 39 1 0.02 0.01 -0.06 -0.07 -0.02 0.11 0.00 0.00 -0.00 40 1 0.02 -0.05 -0.05 -0.04 0.09 0.08 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 -0.00 0.05 -0.01 -0.00 -0.00 -0.00 42 1 0.49 0.04 0.35 0.22 0.00 0.14 0.03 -0.00 -0.12 43 1 -0.42 -0.31 -0.15 -0.17 -0.15 -0.13 -0.02 0.07 0.20 67 68 69 A A A Frequencies -- 984.1060 987.1194 1002.5821 Red. masses -- 1.3429 2.8711 1.3628 Frc consts -- 0.7663 1.6483 0.8071 IR Inten -- 0.6285 198.3318 0.9787 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.01 -0.06 -0.01 -0.00 0.00 -0.00 5 1 0.00 -0.01 -0.00 -0.12 0.53 -0.01 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.01 0.08 0.03 -0.00 0.00 0.00 7 7 -0.00 0.00 0.00 0.00 -0.12 0.02 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.04 0.02 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.01 0.01 -0.05 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.16 0.08 -0.06 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.23 -0.02 0.11 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.02 0.02 -0.02 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.03 -0.00 -0.05 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 -0.03 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 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 -0.12 0.01 -0.02 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 0.03 -0.00 0.02 -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 -0.00 -0.01 0.02 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 -0.03 -0.00 -0.01 0.01 -0.05 -0.01 -0.01 28 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.04 -0.00 -0.01 -0.00 0.01 0.00 0.11 0.01 0.02 30 6 0.04 0.00 0.01 0.00 0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.02 0.08 -0.03 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.05 -0.07 -0.05 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.12 -0.00 -0.09 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.10 -0.02 -0.06 -0.00 0.00 0.00 36 1 0.00 -0.00 -0.00 0.44 -0.02 0.09 -0.00 -0.00 -0.01 37 1 -0.01 0.00 0.00 -0.02 0.00 -0.06 -0.01 -0.00 -0.01 38 1 -0.60 -0.07 -0.13 -0.01 -0.00 -0.01 -0.23 -0.02 -0.05 39 1 0.66 0.07 0.15 0.01 -0.00 0.01 0.24 0.02 0.05 40 1 0.24 0.02 0.05 0.00 0.01 0.01 -0.60 -0.06 -0.14 41 1 -0.25 -0.02 -0.06 -0.00 0.00 -0.00 0.66 0.06 0.14 42 1 0.00 0.00 -0.00 0.12 -0.04 0.29 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.26 -0.22 -0.25 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1012.8914 1019.1457 1029.0080 Red. masses -- 3.7274 5.2258 4.1601 Frc consts -- 2.2531 3.1980 2.5953 IR Inten -- 311.8496 1186.8032 59.9350 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 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 -0.00 0.01 0.09 0.00 0.00 0.01 -0.00 5 1 0.08 -0.19 -0.08 0.03 -0.13 0.13 -0.03 0.13 0.01 6 7 -0.00 0.04 0.01 -0.00 0.03 -0.00 -0.01 -0.07 0.04 7 7 -0.00 -0.14 0.05 -0.00 -0.14 0.04 0.00 0.32 -0.09 8 7 0.03 0.05 -0.01 0.00 0.04 -0.01 0.01 -0.05 -0.02 9 7 0.01 -0.10 -0.03 0.00 -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 -0.02 0.01 -0.00 -0.03 -0.03 0.05 0.09 12 6 -0.01 0.02 0.01 -0.01 0.05 0.01 0.03 -0.28 -0.03 13 6 0.04 0.08 -0.07 0.05 0.04 -0.04 -0.04 0.13 0.00 14 6 -0.15 -0.15 0.24 -0.10 -0.11 0.02 -0.01 -0.04 0.13 15 6 -0.00 0.06 -0.08 0.08 -0.16 0.07 0.02 -0.02 -0.01 16 6 0.01 -0.10 0.03 -0.06 0.31 -0.06 -0.02 0.05 -0.02 17 6 0.03 0.01 0.02 -0.08 -0.02 -0.08 -0.02 -0.00 -0.02 18 6 -0.01 0.07 -0.03 0.09 -0.24 0.08 0.02 -0.05 0.02 19 6 0.01 -0.02 0.01 -0.01 0.13 -0.02 -0.00 0.03 -0.00 20 6 0.02 0.06 0.03 -0.12 -0.15 -0.09 -0.02 -0.02 -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 -0.00 0.05 -0.00 23 6 0.00 0.07 -0.02 -0.02 -0.04 0.07 -0.00 0.02 0.01 24 6 -0.00 -0.03 0.02 0.00 0.03 -0.01 -0.00 -0.01 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 27 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.01 0.00 30 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.04 0.15 0.04 -0.03 0.15 0.04 0.03 -0.33 -0.08 33 1 -0.01 0.02 0.01 -0.02 0.07 0.03 0.07 -0.44 -0.25 34 1 0.10 -0.11 0.05 -0.03 0.32 -0.28 -0.02 0.05 -0.09 35 1 -0.03 0.14 0.05 -0.09 -0.49 0.07 -0.02 -0.09 0.04 36 1 -0.28 0.00 -0.60 -0.04 0.03 -0.15 -0.05 -0.01 -0.30 37 1 0.04 0.09 -0.00 -0.04 0.02 0.16 -0.00 0.05 0.04 38 1 0.02 0.01 -0.00 -0.02 -0.04 0.06 -0.01 -0.02 0.03 39 1 -0.01 -0.01 -0.01 0.00 0.04 0.02 -0.00 0.02 0.00 40 1 0.02 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.02 0.02 41 1 -0.02 -0.02 -0.02 -0.00 0.04 0.02 -0.01 0.02 0.00 42 1 0.18 0.01 0.16 0.06 0.02 0.10 0.24 0.02 0.24 43 1 0.05 -0.19 -0.31 0.02 -0.13 -0.17 -0.27 -0.15 -0.05 73 74 75 A A A Frequencies -- 1032.0259 1083.0170 1140.1249 Red. masses -- 2.9089 2.4577 2.8192 Frc consts -- 1.8254 1.6984 2.1591 IR Inten -- 15.1235 45.0937 82.5129 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 -0.01 -0.01 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.04 4 8 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.05 0.01 5 1 0.00 -0.01 0.01 -0.00 0.02 0.01 0.03 -0.11 0.07 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 7 7 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 8 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.03 -0.02 9 7 -0.00 -0.02 0.01 -0.01 -0.13 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 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.05 -0.01 13 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 0.03 0.01 14 6 -0.00 -0.01 -0.01 0.02 0.01 -0.08 -0.02 -0.10 -0.09 15 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.04 -0.05 0.05 16 6 -0.00 0.02 -0.00 0.00 0.01 0.00 -0.04 -0.03 -0.04 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.03 0.04 18 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.08 -0.04 -0.08 19 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.08 -0.00 20 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.20 0.11 0.19 21 6 0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.00 0.05 0.03 22 6 -0.00 0.00 0.01 -0.02 0.06 0.08 0.00 -0.02 -0.00 23 6 -0.00 0.03 0.00 0.01 0.14 -0.04 0.00 0.01 -0.00 24 6 -0.00 -0.01 -0.00 0.02 -0.10 -0.08 0.00 -0.00 -0.00 25 6 0.01 -0.01 -0.02 0.05 -0.08 -0.15 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 0.10 -0.01 -0.02 0.05 -0.00 0.00 0.01 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 -0.00 0.00 0.00 29 6 -0.01 0.20 -0.05 -0.02 0.08 0.05 0.00 -0.00 -0.00 30 6 -0.00 -0.18 0.09 0.00 0.05 -0.04 -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 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 33 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.02 -0.09 -0.07 34 1 -0.00 0.02 -0.02 -0.00 0.01 0.01 -0.28 -0.01 -0.40 35 1 -0.00 -0.03 -0.00 0.00 -0.02 -0.02 -0.29 -0.56 -0.26 36 1 0.00 0.00 -0.02 0.02 -0.02 0.02 -0.04 0.02 0.24 37 1 -0.01 0.05 0.03 -0.14 0.61 0.55 0.01 -0.03 -0.05 38 1 0.06 0.26 -0.36 -0.06 -0.08 0.28 0.01 -0.00 -0.03 39 1 0.06 -0.43 -0.10 -0.01 -0.03 0.05 -0.01 0.02 0.02 40 1 0.07 0.27 -0.34 -0.06 0.06 0.23 0.00 0.00 -0.01 41 1 0.05 -0.45 -0.12 -0.02 0.16 0.03 -0.00 0.02 0.02 42 1 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.07 0.03 0.18 43 1 -0.01 -0.01 0.00 -0.02 0.02 0.05 0.07 -0.02 -0.07 76 77 78 A A A Frequencies -- 1143.8765 1151.7860 1157.3612 Red. masses -- 1.4168 2.1141 2.0174 Frc consts -- 1.0922 1.6524 1.5922 IR Inten -- 7.8147 118.3767 68.5463 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 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.06 -0.01 -0.00 -0.00 0.00 5 1 -0.00 -0.01 0.00 -0.06 0.18 0.03 -0.00 -0.00 0.00 6 7 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.01 -0.12 0.00 7 7 0.00 0.00 -0.00 0.00 0.03 -0.02 0.01 -0.01 -0.03 8 7 0.00 -0.00 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 -0.02 -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 -0.02 0.01 0.20 -0.10 12 6 -0.00 0.00 0.00 -0.01 0.12 0.01 -0.02 -0.10 0.08 13 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.03 -0.01 0.00 0.04 14 6 -0.00 0.01 0.02 -0.03 0.14 0.11 0.00 0.01 -0.00 15 6 0.00 -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 0.04 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 -0.00 0.02 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.01 0.04 0.02 0.04 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 0.00 -0.02 -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 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 25 6 -0.01 -0.04 0.06 -0.00 0.01 0.01 -0.00 0.00 0.00 26 6 -0.02 0.06 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.02 0.02 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 -0.05 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.02 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.00 -0.00 30 6 0.02 0.00 -0.08 -0.00 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 -0.00 0.02 -0.04 -0.03 -0.07 0.69 0.10 33 1 -0.00 0.01 0.01 -0.05 0.22 0.15 -0.14 0.21 0.59 34 1 -0.02 0.00 -0.03 -0.24 0.03 -0.36 -0.02 -0.00 -0.02 35 1 -0.01 -0.03 -0.01 -0.11 -0.30 -0.09 -0.00 -0.01 -0.01 36 1 -0.01 0.00 0.01 0.00 -0.06 -0.22 -0.00 -0.01 -0.00 37 1 -0.00 0.00 0.00 -0.01 0.02 0.04 -0.00 0.00 0.01 38 1 -0.08 0.02 0.36 0.01 0.00 -0.03 0.00 0.00 -0.00 39 1 0.10 -0.28 -0.34 -0.00 0.02 0.01 -0.00 0.00 0.00 40 1 -0.11 -0.04 0.51 0.01 -0.00 -0.05 0.00 0.00 -0.00 41 1 0.13 -0.40 -0.41 -0.01 0.01 0.02 -0.00 0.00 0.00 42 1 0.01 -0.00 -0.02 0.36 -0.07 -0.44 -0.03 0.01 0.05 43 1 -0.00 0.00 0.00 -0.23 0.07 0.22 -0.02 0.02 0.07 79 80 81 A A A Frequencies -- 1183.9540 1203.0293 1219.1261 Red. masses -- 3.8538 1.5138 1.8216 Frc consts -- 3.1828 1.2908 1.5951 IR Inten -- 112.1226 5.6768 7.2142 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 -0.08 -0.08 -0.09 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 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 5 1 -0.00 0.00 0.05 -0.00 0.00 -0.00 -0.03 0.22 -0.06 6 7 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.03 7 7 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.00 8 7 0.00 0.05 -0.03 -0.00 -0.00 0.00 -0.01 -0.06 0.02 9 7 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.02 -0.05 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 12 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.03 0.02 13 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.02 -0.00 14 6 0.02 -0.01 -0.01 -0.00 -0.00 0.01 0.02 -0.09 -0.01 15 6 -0.07 0.07 -0.07 -0.00 -0.00 -0.00 -0.11 -0.01 -0.11 16 6 0.00 0.04 0.01 0.00 0.00 0.00 0.03 0.04 0.02 17 6 0.20 0.20 0.21 -0.00 0.00 -0.00 0.02 0.05 0.03 18 6 0.10 -0.02 0.10 -0.00 0.00 -0.00 -0.03 0.01 -0.03 19 6 -0.02 -0.16 -0.01 0.00 0.00 0.00 0.06 0.01 0.06 20 6 -0.11 0.02 -0.11 0.00 -0.00 0.00 0.00 -0.07 0.01 21 6 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 0.04 0.02 22 6 -0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.04 0.02 23 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.02 0.03 24 6 -0.00 -0.00 0.00 -0.01 0.01 0.03 -0.00 0.00 0.01 25 6 0.00 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.04 26 6 0.00 -0.00 -0.00 -0.00 -0.05 0.03 0.01 -0.01 -0.02 27 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.03 28 6 -0.00 0.00 0.00 -0.04 0.05 0.16 -0.01 0.01 0.04 29 6 -0.00 0.00 -0.00 0.00 0.03 -0.02 -0.01 0.01 0.02 30 6 -0.00 0.00 -0.00 0.00 0.05 -0.03 0.01 -0.01 -0.03 31 6 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.01 32 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 0.02 -0.08 -0.05 33 1 0.03 -0.10 -0.09 -0.00 0.01 0.01 -0.05 0.12 0.15 34 1 -0.39 0.09 -0.54 0.01 -0.00 0.01 0.34 0.03 0.48 35 1 -0.02 -0.40 -0.03 -0.00 -0.01 -0.00 -0.24 -0.47 -0.18 36 1 0.02 0.01 0.02 0.01 0.01 -0.03 0.03 0.05 -0.08 37 1 -0.00 0.01 0.01 0.03 -0.09 -0.12 0.04 -0.12 -0.16 38 1 -0.00 -0.00 0.01 -0.06 -0.10 0.33 0.02 -0.00 -0.10 39 1 0.00 -0.01 -0.00 0.14 -0.51 -0.39 -0.03 0.07 0.08 40 1 0.00 0.00 -0.01 0.10 0.13 -0.51 -0.03 -0.00 0.13 41 1 -0.00 0.02 0.01 -0.05 0.25 0.12 0.02 -0.07 -0.08 42 1 -0.23 0.03 0.17 0.02 -0.00 -0.01 0.19 -0.02 -0.08 43 1 0.16 -0.01 -0.11 -0.01 -0.00 0.01 -0.13 -0.02 0.07 82 83 84 A A A Frequencies -- 1223.3329 1229.1041 1232.5150 Red. masses -- 2.1018 1.6265 2.5313 Frc consts -- 1.8532 1.4477 2.2656 IR Inten -- 114.5955 20.3002 165.1470 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 0.00 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 -0.01 0.00 4 8 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 0.03 0.00 5 1 0.01 -0.08 0.03 0.00 -0.02 0.02 0.00 0.00 0.02 6 7 0.00 0.00 -0.01 0.01 0.08 -0.07 0.00 -0.07 0.01 7 7 -0.00 0.01 -0.00 -0.02 0.03 0.07 0.02 0.02 -0.08 8 7 -0.00 -0.02 0.01 0.02 -0.06 -0.07 -0.03 -0.05 0.13 9 7 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.06 0.04 10 7 0.02 -0.02 -0.06 -0.01 0.01 0.02 -0.01 0.01 0.04 11 6 0.00 -0.00 -0.00 0.01 -0.03 -0.02 -0.00 0.02 -0.00 12 6 -0.00 0.01 0.01 -0.01 -0.03 0.02 -0.01 0.09 0.01 13 6 0.00 0.01 -0.00 -0.01 0.05 0.04 0.02 0.03 -0.06 14 6 -0.01 -0.02 -0.03 -0.00 -0.07 -0.03 -0.00 -0.12 -0.03 15 6 0.05 0.00 0.05 0.02 0.00 0.02 0.02 -0.00 0.02 16 6 -0.01 -0.02 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 17 6 -0.00 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 18 6 0.02 -0.01 0.03 0.01 -0.01 0.02 0.02 -0.01 0.02 19 6 -0.04 -0.01 -0.03 -0.02 -0.02 -0.02 -0.03 -0.02 -0.03 20 6 -0.01 0.05 -0.02 -0.01 0.04 -0.02 -0.01 0.05 -0.02 21 6 0.00 0.01 0.01 -0.00 0.03 0.01 0.01 0.08 -0.00 22 6 -0.01 -0.02 0.02 -0.00 -0.03 0.00 -0.01 -0.12 0.00 23 6 -0.01 0.05 0.06 -0.00 0.01 0.00 -0.01 0.06 0.03 24 6 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.04 25 6 0.02 -0.02 -0.07 0.00 -0.01 -0.01 0.02 -0.06 -0.07 26 6 0.02 -0.06 -0.08 -0.01 0.02 0.02 -0.01 0.04 0.02 27 6 -0.02 0.02 0.07 0.00 -0.01 -0.01 0.00 -0.02 -0.00 28 6 -0.04 0.07 0.17 0.02 -0.02 -0.06 0.03 -0.05 -0.11 29 6 -0.02 0.02 0.07 0.00 0.00 -0.01 0.00 0.03 -0.01 30 6 0.02 -0.01 -0.09 -0.00 -0.00 0.02 -0.01 -0.00 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 -0.03 -0.02 0.09 -0.50 -0.22 -0.06 0.34 0.13 33 1 -0.02 0.04 0.05 -0.15 0.33 0.58 0.07 -0.11 -0.31 34 1 -0.18 -0.01 -0.25 -0.09 -0.00 -0.13 -0.11 -0.00 -0.15 35 1 0.16 0.28 0.11 0.10 0.18 0.08 0.13 0.23 0.09 36 1 0.02 0.03 -0.09 0.02 0.04 -0.04 0.05 0.10 -0.15 37 1 0.07 -0.21 -0.29 0.01 -0.03 -0.05 0.07 -0.16 -0.27 38 1 0.09 -0.01 -0.43 -0.03 -0.00 0.16 -0.05 0.00 0.26 39 1 -0.06 0.16 0.20 0.01 -0.03 -0.03 -0.00 -0.00 0.01 40 1 -0.05 0.01 0.22 -0.00 -0.00 0.01 -0.03 0.00 0.14 41 1 0.10 -0.30 -0.33 -0.04 0.12 0.12 -0.08 0.28 0.25 42 1 0.05 0.00 -0.02 0.12 0.02 0.01 0.25 -0.03 -0.14 43 1 -0.07 -0.01 0.03 -0.12 -0.03 0.06 -0.21 -0.05 0.06 85 86 87 A A A Frequencies -- 1246.9386 1253.5768 1288.3509 Red. masses -- 2.2733 4.1950 1.5972 Frc consts -- 2.0826 3.8841 1.5620 IR Inten -- 32.2450 278.8725 111.8890 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 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 0.01 0.03 0.00 0.02 0.01 0.02 0.07 -0.04 0.01 5 1 -0.01 0.10 0.02 -0.05 0.33 0.01 -0.14 0.91 -0.00 6 7 0.01 -0.02 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.03 7 7 0.01 0.03 -0.03 0.01 0.01 -0.03 -0.00 -0.02 0.01 8 7 -0.02 -0.07 0.07 -0.01 -0.03 0.03 0.01 0.04 -0.05 9 7 0.00 0.01 0.00 0.04 -0.18 -0.14 -0.01 0.01 0.04 10 7 0.01 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 12 6 -0.01 0.05 0.02 -0.00 0.03 0.01 0.01 -0.02 -0.02 13 6 0.01 0.04 -0.03 0.02 0.01 -0.02 0.03 -0.03 0.03 14 6 0.00 -0.15 -0.04 -0.01 -0.10 -0.12 -0.14 -0.01 -0.02 15 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.03 0.00 16 6 0.01 -0.00 0.01 0.01 -0.01 0.02 0.03 -0.00 0.03 17 6 0.01 0.02 0.01 0.01 0.02 0.01 -0.00 0.01 -0.01 18 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.02 19 6 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 0.01 0.00 0.01 20 6 -0.01 0.04 -0.02 -0.01 0.04 -0.01 0.00 0.04 0.00 21 6 -0.01 0.04 0.04 -0.05 -0.06 0.15 0.02 0.02 0.00 22 6 0.01 -0.02 -0.02 -0.03 0.24 0.13 0.00 -0.05 -0.03 23 6 0.02 -0.08 -0.10 -0.02 -0.06 0.05 0.00 -0.01 -0.00 24 6 0.02 -0.03 -0.07 0.02 0.20 -0.05 0.00 0.02 -0.00 25 6 -0.04 0.06 0.15 -0.00 0.12 -0.05 0.00 -0.01 -0.01 26 6 0.00 -0.02 -0.01 -0.01 -0.02 0.08 0.00 0.00 -0.01 27 6 0.00 0.02 -0.02 0.01 -0.05 -0.03 -0.00 0.00 0.01 28 6 -0.02 0.02 0.07 0.01 0.04 -0.06 -0.00 -0.01 0.01 29 6 0.01 -0.04 -0.02 -0.00 -0.02 0.03 0.00 0.01 -0.00 30 6 -0.00 0.03 0.01 0.01 -0.06 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 32 1 -0.01 0.06 0.01 -0.02 0.11 0.05 -0.01 0.02 0.02 33 1 -0.01 0.04 -0.01 0.01 -0.03 -0.08 0.01 -0.04 -0.04 34 1 -0.03 -0.00 -0.03 -0.01 -0.01 0.01 -0.04 -0.00 -0.03 35 1 0.08 0.16 0.08 0.06 0.16 0.08 0.04 0.14 0.06 36 1 -0.03 0.02 0.21 -0.04 -0.08 0.29 0.04 0.04 -0.18 37 1 -0.13 0.41 0.54 0.07 -0.35 -0.30 -0.01 0.03 0.06 38 1 0.06 0.03 -0.29 -0.08 -0.08 0.41 -0.00 -0.00 0.02 39 1 0.02 -0.02 -0.06 0.02 -0.08 -0.06 -0.01 0.01 0.02 40 1 0.06 -0.00 -0.25 0.00 -0.02 -0.00 -0.00 0.00 0.01 41 1 0.05 -0.18 -0.16 0.03 -0.16 -0.08 0.00 -0.00 -0.01 42 1 0.22 -0.01 -0.07 0.08 0.00 -0.04 -0.05 0.01 -0.07 43 1 -0.18 -0.06 0.04 -0.10 -0.03 0.04 0.09 0.03 0.03 88 89 90 A A A Frequencies -- 1307.7029 1312.8017 1314.7183 Red. masses -- 2.8724 2.6885 2.7464 Frc consts -- 2.8941 2.7300 2.7969 IR Inten -- 25.0026 327.1183 546.2925 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.01 -0.01 5 1 0.01 -0.05 0.00 -0.04 0.25 -0.02 0.00 -0.02 -0.00 6 7 0.01 0.17 -0.07 0.00 0.01 -0.01 0.01 0.03 -0.04 7 7 0.04 -0.01 -0.17 0.00 -0.00 -0.01 0.01 0.01 -0.04 8 7 0.02 -0.03 -0.09 -0.00 -0.01 0.00 0.00 -0.04 0.03 9 7 0.00 0.00 -0.02 0.03 0.03 -0.13 -0.05 -0.03 0.18 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.04 -0.17 0.20 -0.00 -0.01 0.01 -0.00 -0.03 0.02 12 6 -0.01 -0.05 0.06 -0.00 -0.00 0.00 -0.01 0.00 0.03 13 6 -0.01 0.01 0.04 0.02 -0.00 -0.01 -0.01 0.02 -0.01 14 6 0.01 0.00 -0.01 -0.04 -0.03 0.00 -0.01 -0.03 0.08 15 6 0.00 0.01 0.00 -0.01 -0.04 -0.01 -0.02 -0.02 -0.02 16 6 -0.00 -0.00 -0.00 0.02 0.02 0.02 0.01 -0.00 0.02 17 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 18 6 0.00 0.01 0.00 0.01 -0.01 0.01 -0.00 -0.03 -0.00 19 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 20 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.01 0.03 -0.01 21 6 -0.00 0.01 0.01 0.00 -0.05 -0.01 0.01 -0.04 -0.08 22 6 -0.01 -0.02 0.03 0.00 0.14 0.01 0.06 0.05 -0.21 23 6 0.00 -0.00 -0.01 -0.01 0.09 0.06 -0.00 -0.04 0.02 24 6 0.00 -0.01 -0.01 -0.01 -0.15 0.05 -0.01 0.13 0.03 25 6 -0.00 0.01 0.01 -0.00 -0.16 0.09 0.02 -0.01 -0.09 26 6 -0.00 -0.00 0.01 0.01 0.04 -0.04 0.01 -0.00 -0.05 27 6 0.00 -0.00 -0.01 -0.01 0.08 0.02 -0.01 -0.00 0.04 28 6 0.00 0.00 -0.00 0.00 -0.09 0.03 -0.00 -0.04 0.02 29 6 0.00 -0.00 0.00 0.01 0.03 -0.07 -0.00 0.03 -0.00 30 6 -0.00 -0.00 0.00 -0.01 0.07 0.02 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 -0.18 0.59 0.56 -0.01 0.02 0.03 -0.02 0.07 0.07 33 1 -0.06 0.07 0.24 -0.01 0.02 0.04 -0.02 0.04 0.09 34 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 0.03 -0.00 0.03 35 1 -0.01 -0.02 -0.01 0.04 0.05 0.02 0.02 0.07 0.06 36 1 0.05 0.03 -0.20 -0.18 -0.13 0.68 -0.20 -0.14 0.77 37 1 -0.00 0.01 0.01 0.05 -0.11 -0.22 -0.02 -0.01 0.06 38 1 0.00 0.00 -0.02 0.06 0.09 -0.31 -0.06 -0.06 0.29 39 1 0.00 -0.01 -0.01 0.03 -0.07 -0.11 -0.04 0.11 0.13 40 1 0.00 -0.00 -0.01 -0.02 0.00 0.08 -0.01 0.03 0.01 41 1 0.00 -0.01 -0.00 -0.05 0.21 0.13 0.02 -0.06 -0.05 42 1 0.01 0.01 0.02 -0.07 0.02 0.03 0.03 -0.00 0.06 43 1 -0.10 0.03 0.14 -0.05 -0.03 0.03 0.07 -0.04 -0.13 91 92 93 A A A Frequencies -- 1327.3647 1341.5944 1353.1780 Red. masses -- 2.8313 6.6688 2.3100 Frc consts -- 2.9391 7.0720 2.4922 IR Inten -- 163.4105 4.0854 46.3753 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.00 -0.05 0.02 -0.01 0.01 -0.02 0.00 5 1 -0.02 0.11 -0.01 0.07 -0.48 -0.01 -0.02 0.09 0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.06 0.04 0.03 -0.15 7 7 0.00 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.06 -0.01 8 7 -0.00 -0.00 0.01 0.01 0.03 -0.07 -0.03 -0.04 0.17 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.02 0.00 -0.01 -0.02 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 -0.05 -0.03 -0.03 0.13 13 6 0.01 0.00 -0.01 -0.02 -0.02 0.03 0.00 -0.00 -0.07 14 6 -0.03 -0.01 0.03 0.09 0.07 0.03 -0.02 0.07 -0.03 15 6 -0.01 -0.02 -0.01 -0.07 -0.30 -0.04 0.00 -0.02 0.01 16 6 0.01 0.01 0.01 0.13 -0.05 0.16 0.02 -0.01 0.02 17 6 -0.00 0.01 -0.00 -0.10 0.29 -0.12 -0.02 0.03 -0.02 18 6 0.00 -0.01 0.00 -0.06 -0.26 -0.06 -0.02 -0.03 -0.02 19 6 -0.00 0.01 -0.00 0.14 -0.03 0.15 0.03 -0.00 0.03 20 6 -0.01 0.01 -0.01 -0.05 0.32 -0.09 -0.01 0.03 -0.01 21 6 0.02 -0.01 -0.05 -0.01 -0.02 0.01 -0.00 -0.00 0.02 22 6 0.01 0.01 -0.05 -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 -0.01 -0.00 24 6 -0.01 -0.09 0.02 0.00 -0.01 -0.00 0.00 0.03 -0.01 25 6 -0.00 0.08 -0.02 -0.00 -0.01 0.01 -0.00 -0.03 0.02 26 6 -0.02 -0.04 0.12 -0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.02 -0.10 -0.04 -0.00 0.01 0.00 -0.01 0.02 0.02 28 6 -0.01 0.26 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.02 -0.05 0.10 0.00 -0.00 -0.01 0.01 0.00 -0.03 30 6 0.03 -0.11 -0.08 -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 -0.01 0.01 0.00 0.02 -0.04 33 1 -0.01 0.02 0.04 0.02 -0.01 -0.07 -0.02 -0.06 0.12 34 1 0.00 0.01 0.00 0.09 -0.04 0.07 -0.03 -0.01 -0.04 35 1 0.02 0.03 0.02 0.11 0.20 0.14 -0.01 -0.00 -0.00 36 1 -0.10 -0.05 0.36 0.08 0.01 -0.21 0.07 0.03 -0.26 37 1 -0.01 0.07 0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.02 38 1 0.09 0.05 -0.44 0.01 0.01 -0.05 0.02 0.02 -0.10 39 1 0.08 -0.31 -0.21 0.01 -0.03 -0.03 0.03 -0.09 -0.07 40 1 -0.08 -0.11 0.39 -0.00 -0.01 0.02 -0.02 -0.02 0.12 41 1 -0.08 0.29 0.25 -0.01 0.02 0.02 -0.02 0.06 0.05 42 1 -0.05 0.01 0.03 0.06 -0.02 -0.10 -0.28 0.01 0.33 43 1 -0.00 -0.02 -0.01 -0.19 0.08 0.24 0.50 -0.09 -0.54 94 95 96 A A A Frequencies -- 1354.4770 1377.1156 1396.8896 Red. masses -- 2.0199 1.3732 2.9285 Frc consts -- 2.1833 1.5343 3.3668 IR Inten -- 623.7628 28.1289 3.5530 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 5 1 0.02 -0.10 0.01 0.01 -0.04 0.01 0.01 -0.03 -0.01 6 7 -0.01 -0.01 0.03 -0.00 -0.01 0.01 0.02 0.02 -0.10 7 7 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.05 0.08 0.15 8 7 0.01 0.00 -0.04 0.03 0.00 -0.03 0.00 0.12 -0.06 9 7 -0.01 -0.06 0.04 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 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.05 -0.15 -0.17 12 6 0.01 0.01 -0.02 -0.01 0.00 0.02 -0.04 -0.07 0.19 13 6 -0.03 0.00 0.03 -0.12 0.01 0.09 0.02 -0.03 0.00 14 6 0.02 -0.02 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.02 15 6 0.00 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.01 16 6 -0.01 -0.01 -0.02 0.01 0.02 0.01 -0.01 -0.01 -0.01 17 6 0.01 -0.01 0.01 0.02 -0.00 0.02 -0.01 0.01 -0.01 18 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.02 0.02 0.02 19 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.02 20 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 21 6 -0.01 -0.01 0.04 0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.01 23 6 0.00 -0.07 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 24 6 0.01 0.16 -0.03 -0.00 -0.04 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.13 0.04 -0.00 0.01 0.00 0.00 0.00 -0.00 26 6 0.01 -0.00 -0.04 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.02 0.07 0.08 0.00 -0.01 -0.01 -0.00 -0.00 0.00 28 6 -0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.01 -0.10 -0.00 -0.00 0.01 0.00 -0.00 -0.00 30 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.01 -0.02 0.07 0.03 -0.02 0.35 0.03 33 1 0.01 -0.01 -0.06 0.03 -0.07 -0.09 0.09 -0.41 -0.29 34 1 0.01 -0.01 0.01 0.00 0.02 0.01 0.06 -0.01 0.08 35 1 -0.01 -0.01 0.00 0.04 0.10 0.04 -0.01 -0.07 -0.02 36 1 0.05 0.02 -0.16 -0.02 -0.01 0.04 -0.01 -0.01 0.05 37 1 -0.03 0.00 0.11 0.01 -0.01 -0.03 0.00 0.00 0.00 38 1 0.07 0.05 -0.35 -0.00 0.00 0.01 -0.00 -0.00 0.00 39 1 0.10 -0.38 -0.28 -0.01 0.04 0.03 0.00 -0.00 -0.00 40 1 -0.11 -0.11 0.53 0.01 0.01 -0.06 -0.00 -0.00 0.00 41 1 -0.08 0.27 0.23 0.00 -0.01 -0.01 -0.00 0.00 0.00 42 1 0.19 -0.03 -0.12 0.60 -0.12 -0.29 0.11 -0.00 -0.38 43 1 -0.00 0.04 0.04 0.57 0.11 -0.36 -0.39 -0.00 0.35 97 98 99 A A A Frequencies -- 1400.5822 1422.1339 1442.5373 Red. masses -- 3.0780 3.1896 2.9527 Frc consts -- 3.5575 3.8008 3.6201 IR Inten -- 93.8916 267.7626 148.2253 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 -0.04 0.06 -0.00 0.01 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 7 7 -0.00 0.01 0.01 -0.01 0.02 0.02 0.00 -0.00 -0.00 8 7 -0.01 0.02 0.01 0.01 -0.02 -0.04 -0.00 0.01 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.00 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 0.00 -0.01 -0.01 -0.00 0.00 0.00 12 6 -0.00 -0.01 0.02 -0.01 0.02 0.02 0.00 -0.01 -0.00 13 6 0.02 -0.02 -0.03 -0.01 0.02 0.03 -0.01 -0.00 0.00 14 6 0.04 0.03 0.04 0.00 -0.05 -0.01 -0.01 -0.00 0.00 15 6 -0.13 -0.02 -0.14 0.00 0.18 -0.00 0.00 -0.01 0.00 16 6 0.05 0.12 0.05 0.08 -0.03 0.10 0.01 0.00 0.01 17 6 0.12 -0.09 0.13 -0.07 -0.12 -0.08 -0.01 -0.01 -0.01 18 6 -0.11 -0.12 -0.12 -0.08 0.02 -0.08 0.00 0.01 0.00 19 6 0.01 0.12 0.00 0.19 -0.00 0.20 0.00 0.00 0.00 20 6 0.07 -0.11 0.09 -0.10 -0.05 -0.10 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.03 22 6 -0.01 -0.01 0.02 -0.00 0.00 0.01 -0.01 -0.01 0.02 23 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.05 0.01 24 6 -0.00 0.01 0.00 -0.00 -0.00 0.02 0.00 -0.11 -0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.13 -0.04 26 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.04 -0.08 -0.14 27 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.04 0.03 0.16 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 -0.01 -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 -0.03 0.01 32 1 0.00 0.02 -0.00 -0.01 0.06 0.02 0.00 -0.00 -0.00 33 1 0.00 -0.03 -0.01 0.02 -0.03 -0.07 -0.00 0.00 0.01 34 1 -0.20 0.16 -0.27 -0.48 -0.00 -0.62 -0.02 0.00 -0.02 35 1 0.18 0.71 0.24 -0.19 -0.19 -0.15 -0.00 -0.02 -0.01 36 1 0.01 0.01 -0.05 -0.04 -0.00 0.16 -0.03 -0.00 0.08 37 1 -0.00 0.01 0.01 -0.00 0.01 0.01 0.02 -0.01 -0.08 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.19 0.42 39 1 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.08 -0.41 -0.18 40 1 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.05 -0.20 0.29 41 1 0.00 -0.00 0.00 -0.00 0.02 0.01 0.09 -0.45 -0.21 42 1 -0.13 0.01 0.08 0.06 0.02 -0.16 0.04 -0.01 -0.02 43 1 -0.14 0.03 0.15 -0.03 -0.10 -0.06 0.03 0.01 -0.01 100 101 102 A A A Frequencies -- 1455.7787 1464.1193 1480.9280 Red. masses -- 2.3061 4.7254 1.3765 Frc consts -- 2.8795 5.9681 1.7786 IR Inten -- 45.4133 301.5075 6.5254 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 0.04 8 7 -0.05 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 0.06 -0.20 0.00 0.00 -0.00 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 -0.04 -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 -0.07 -0.09 -0.01 0.00 0.01 -0.01 -0.00 -0.06 14 6 -0.00 -0.03 -0.01 -0.01 -0.01 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 -0.01 -0.01 -0.01 0.01 0.00 0.01 17 6 -0.01 -0.01 -0.01 0.00 0.03 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 0.02 -0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 21 6 -0.00 0.01 -0.00 0.02 0.03 -0.06 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.01 -0.03 -0.01 0.10 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.00 0.04 -0.16 -0.16 0.00 -0.00 -0.00 24 6 -0.00 0.01 0.00 -0.10 0.07 0.39 -0.00 -0.00 0.01 25 6 0.00 -0.00 0.00 0.02 -0.02 -0.09 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.02 -0.11 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 -0.06 0.03 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.04 0.06 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.01 0.01 -0.07 -0.03 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.03 -0.17 -0.05 -0.00 0.00 0.00 -0.01 0.13 0.03 33 1 -0.06 0.02 0.25 -0.00 0.00 0.00 0.03 -0.00 -0.12 34 1 -0.05 -0.00 -0.06 0.05 -0.01 0.06 -0.01 0.00 -0.02 35 1 -0.02 -0.04 -0.02 0.02 0.01 0.01 -0.01 -0.02 -0.01 36 1 -0.01 -0.00 0.06 -0.04 0.01 0.13 0.01 -0.00 -0.01 37 1 -0.00 0.00 0.01 -0.12 0.28 0.46 -0.00 0.01 0.01 38 1 0.00 0.01 -0.01 -0.07 -0.05 0.31 -0.00 -0.00 0.01 39 1 -0.00 0.01 0.01 -0.06 0.15 0.22 -0.00 0.00 0.01 40 1 -0.00 0.01 -0.00 -0.07 -0.02 0.32 -0.00 -0.00 0.01 41 1 -0.00 0.02 0.01 -0.04 0.14 0.15 -0.00 0.00 0.00 42 1 0.52 -0.23 0.09 0.01 0.01 -0.07 0.16 -0.15 0.71 43 1 0.06 0.53 0.40 0.01 -0.04 -0.04 0.16 0.52 0.28 103 104 105 A A A Frequencies -- 1537.8507 1541.1619 1542.2230 Red. masses -- 3.6573 3.3668 5.8145 Frc consts -- 5.0961 4.7116 8.1481 IR Inten -- 162.4035 64.6313 1139.3081 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.01 -0.00 0.00 -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 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.03 0.01 6 7 0.02 -0.03 -0.09 0.04 -0.05 -0.13 -0.02 0.02 0.05 7 7 0.01 -0.06 -0.04 0.02 -0.09 -0.06 -0.01 0.03 0.02 8 7 0.01 0.00 -0.05 0.02 -0.01 -0.10 -0.01 0.00 0.04 9 7 -0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.00 10 7 0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.00 0.00 0.01 11 6 -0.03 0.12 0.09 -0.04 0.17 0.13 0.02 -0.06 -0.05 12 6 -0.04 0.04 0.13 -0.06 0.07 0.21 0.02 -0.03 -0.09 13 6 0.01 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 14 6 0.02 0.01 -0.02 -0.01 0.00 0.02 0.01 0.03 0.03 15 6 -0.05 -0.10 -0.05 0.00 0.00 0.00 -0.12 -0.27 -0.11 16 6 0.04 0.06 0.04 0.00 -0.00 0.00 0.11 0.14 0.12 17 6 0.00 -0.13 0.01 -0.00 0.01 -0.00 -0.02 -0.27 -0.01 18 6 0.02 0.11 0.03 0.00 -0.00 0.00 0.08 0.27 0.08 19 6 -0.01 -0.03 -0.01 -0.01 0.00 -0.01 -0.05 -0.08 -0.05 20 6 -0.00 0.08 -0.01 0.00 -0.01 0.00 0.01 0.18 -0.01 21 6 -0.05 -0.05 0.15 0.02 0.02 -0.07 0.03 0.03 -0.09 22 6 0.04 0.05 -0.14 -0.02 -0.02 0.06 -0.03 -0.03 0.09 23 6 -0.00 0.02 0.01 0.00 -0.02 -0.02 0.01 -0.04 -0.04 24 6 0.00 -0.06 -0.02 -0.01 0.04 0.05 -0.01 0.08 0.03 25 6 -0.03 0.05 0.10 0.03 -0.05 -0.09 0.02 -0.04 -0.07 26 6 0.02 0.04 -0.09 -0.01 -0.03 0.07 -0.01 -0.03 0.06 27 6 0.02 -0.09 -0.03 -0.01 0.07 0.03 -0.01 0.06 0.02 28 6 -0.03 0.04 0.10 0.02 -0.03 -0.09 0.02 -0.04 -0.06 29 6 0.02 0.04 -0.09 -0.02 -0.04 0.08 -0.01 -0.02 0.05 30 6 0.01 -0.08 -0.03 -0.01 0.08 0.02 -0.01 0.05 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.04 -0.30 -0.08 0.06 -0.43 -0.12 -0.02 0.17 0.05 33 1 0.06 -0.19 -0.20 0.09 -0.29 -0.32 -0.04 0.12 0.13 34 1 -0.08 0.08 -0.12 0.00 -0.00 0.00 -0.19 0.18 -0.28 35 1 -0.06 -0.11 -0.08 0.01 -0.00 0.00 -0.11 -0.29 -0.20 36 1 0.08 -0.02 -0.25 -0.03 0.00 0.11 -0.03 0.01 0.10 37 1 0.01 -0.01 -0.03 -0.01 0.03 0.05 -0.01 0.03 0.06 38 1 -0.08 -0.03 0.37 0.06 0.02 -0.31 0.05 0.02 -0.25 39 1 -0.07 0.22 0.23 0.06 -0.19 -0.19 0.05 -0.13 -0.15 40 1 -0.07 -0.03 0.32 0.06 0.02 -0.29 0.04 0.02 -0.19 41 1 -0.07 0.20 0.22 0.06 -0.18 -0.20 0.04 -0.11 -0.13 42 1 -0.03 0.00 0.02 0.04 -0.03 0.08 -0.07 0.03 -0.06 43 1 -0.05 0.02 0.08 -0.03 0.10 0.13 0.04 -0.08 -0.10 106 107 108 A A A Frequencies -- 1553.7222 1593.1506 1609.6707 Red. masses -- 5.0323 6.3283 7.4903 Frc consts -- 7.1576 9.4635 11.4347 IR Inten -- 184.5202 1.7592 36.4623 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 0.01 0.00 0.00 0.00 -0.00 -0.04 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 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.06 -0.04 0.00 0.04 -0.00 0.00 0.01 -0.00 10 7 -0.00 0.01 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.01 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.01 -0.02 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.03 -0.01 -0.06 0.00 -0.00 -0.01 0.02 -0.01 -0.03 15 6 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.11 0.10 -0.12 16 6 -0.02 0.01 -0.02 -0.01 0.00 -0.02 0.26 -0.10 0.30 17 6 0.02 -0.03 0.02 0.01 -0.01 0.01 -0.20 0.21 -0.24 18 6 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 0.12 -0.00 0.13 19 6 0.03 -0.01 0.03 0.01 -0.00 0.01 -0.21 0.06 -0.23 20 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.12 -0.24 0.16 21 6 -0.10 -0.10 0.30 -0.02 -0.02 0.07 -0.02 -0.01 0.06 22 6 0.09 0.10 -0.29 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 24 6 -0.05 -0.06 0.19 -0.02 -0.09 0.07 -0.00 -0.01 0.02 25 6 0.04 -0.10 -0.11 0.00 0.33 -0.16 0.00 0.01 -0.01 26 6 -0.00 -0.01 0.01 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 -0.02 0.03 0.05 -0.04 0.26 0.05 -0.00 0.01 0.01 28 6 0.02 0.05 -0.13 0.01 -0.31 0.08 0.00 -0.01 -0.00 29 6 -0.02 -0.07 0.14 0.01 0.15 -0.13 -0.00 0.00 0.00 30 6 -0.02 0.12 0.02 0.03 -0.22 -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 0.08 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.02 0.06 0.08 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.01 0.01 0.01 0.02 0.00 0.02 -0.37 -0.07 -0.44 35 1 -0.02 0.03 0.00 -0.00 0.02 0.00 0.02 -0.23 0.07 36 1 0.15 -0.03 -0.46 0.03 -0.01 -0.09 0.02 0.01 -0.11 37 1 -0.03 0.09 0.14 -0.01 0.07 0.07 -0.00 0.01 0.02 38 1 0.04 0.02 -0.19 0.10 -0.11 -0.39 0.00 -0.01 -0.01 39 1 0.05 -0.19 -0.13 0.10 -0.21 -0.36 0.01 -0.01 -0.02 40 1 0.08 0.01 -0.35 -0.06 0.10 0.23 -0.00 0.01 0.00 41 1 0.08 -0.22 -0.26 -0.06 0.07 0.24 -0.00 0.00 0.01 42 1 -0.04 0.02 -0.03 -0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.04 -0.05 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.00 109 110 111 A A A Frequencies -- 1644.7832 2324.2938 3093.8073 Red. masses -- 5.6211 12.6812 1.0652 Frc consts -- 8.9596 40.3637 6.0073 IR Inten -- 15.0962 257.7386 10.4672 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.14 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -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 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.07 0.02 0.29 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.15 -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 0.07 -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 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.00 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 0.15 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 0.38 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.46 -0.53 0.59 112 113 114 A A A Frequencies -- 3134.8177 3176.6036 3195.7613 Red. masses -- 1.0885 1.1017 1.0888 Frc consts -- 6.3026 6.5502 6.5517 IR Inten -- 152.3611 0.8064 4.7615 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.64 -0.47 0.60 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 -0.10 0.74 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.41 0.48 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.12 0.02 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.05 42 1 -0.00 -0.00 -0.00 0.23 0.88 0.12 0.00 0.00 0.00 43 1 0.00 0.00 -0.00 -0.19 0.21 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3199.3706 3203.6550 3206.3118 Red. masses -- 1.0902 1.0884 1.0908 Frc consts -- 6.5749 6.5814 6.6070 IR Inten -- 1.3045 24.1910 3.2144 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -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 -0.00 -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 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 -0.08 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.05 -0.00 0.03 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 0.03 0.99 0.12 0.00 0.05 0.01 37 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.01 -0.09 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.01 0.07 -0.08 0.00 0.00 -0.01 -0.00 -0.00 0.00 40 1 -0.12 0.88 0.14 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.04 -0.27 0.31 -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 -- 3209.3382 3215.4010 3249.3439 Red. masses -- 1.0955 1.0946 1.0975 Frc consts -- 6.6483 6.6675 6.8275 IR Inten -- 9.9319 2.2360 2.5880 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 -0.00 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 -0.00 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 -0.20 -0.41 0.88 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.09 0.06 34 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 -0.01 -0.06 0.04 -0.00 -0.01 0.00 -0.00 -0.00 0.00 38 1 -0.09 0.63 0.09 -0.01 0.06 0.01 0.00 -0.00 -0.00 39 1 0.08 0.49 -0.57 0.01 0.05 -0.06 0.00 0.00 -0.00 40 1 -0.00 0.02 0.00 0.06 -0.41 -0.07 0.00 -0.00 -0.00 41 1 0.01 0.06 -0.07 -0.09 -0.58 0.68 -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 -- 3251.5932 3268.1895 3793.8694 Red. masses -- 1.0938 1.1003 1.0664 Frc consts -- 6.8139 6.9245 9.0431 IR Inten -- 43.4679 2.5809 63.3764 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 0.15 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 0.84 -0.52 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.16 0.80 -0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.09 0.01 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 -- 5886.72875******************** X -0.20807 -0.69735 0.68586 Y 0.01615 0.69866 0.71527 Z 0.97798 -0.15990 0.13410 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01471 0.00279 0.00263 Rotational constants (GHZ): 0.30658 0.05804 0.05485 Zero-point vibrational energy 790791.4 (Joules/Mol) 189.00367 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.46 27.04 37.18 41.56 57.65 (Kelvin) 61.96 81.26 87.32 121.18 148.96 180.23 199.08 215.04 235.27 246.79 268.86 315.51 338.63 388.47 405.73 413.99 442.63 490.76 510.28 538.18 552.39 570.51 584.15 635.08 644.70 661.04 664.84 697.71 770.36 777.48 797.54 806.78 827.37 834.09 846.97 866.34 906.76 931.57 945.70 951.19 964.30 990.96 1024.02 1058.27 1074.24 1078.79 1131.39 1161.03 1172.67 1214.56 1219.35 1225.61 1250.91 1252.25 1260.76 1286.08 1293.56 1299.45 1318.50 1350.11 1397.20 1415.91 1420.24 1442.49 1457.32 1466.32 1480.51 1484.86 1558.22 1640.39 1645.78 1657.16 1665.18 1703.45 1730.89 1754.05 1760.10 1768.41 1773.31 1794.07 1803.62 1853.65 1881.49 1888.83 1891.59 1909.78 1930.26 1946.92 1948.79 1981.36 2009.81 2015.13 2046.13 2075.49 2094.54 2106.54 2130.73 2212.62 2217.39 2218.91 2235.46 2292.19 2315.96 2366.48 3344.14 4451.30 4510.30 4570.42 4597.99 4603.18 4609.34 4613.17 4617.52 4626.24 4675.08 4678.32 4702.20 5458.53 Zero-point correction= 0.301197 (Hartree/Particle) Thermal correction to Energy= 0.326486 Thermal correction to Enthalpy= 0.327430 Thermal correction to Gibbs Free Energy= 0.241585 Sum of electronic and zero-point Energies= -1754.826556 Sum of electronic and thermal Energies= -1754.801266 Sum of electronic and thermal Enthalpies= -1754.800322 Sum of electronic and thermal Free Energies= -1754.886168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.873 96.382 180.677 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.041 Vibrational 203.096 90.421 99.633 Vibration 1 0.593 1.986 7.311 Vibration 2 0.593 1.986 6.758 Vibration 3 0.593 1.985 6.125 Vibration 4 0.593 1.984 5.904 Vibration 5 0.594 1.981 5.256 Vibration 6 0.595 1.980 5.113 Vibration 7 0.596 1.975 4.577 Vibration 8 0.597 1.973 4.435 Vibration 9 0.601 1.960 3.790 Vibration 10 0.605 1.946 3.387 Vibration 11 0.610 1.928 3.017 Vibration 12 0.614 1.915 2.826 Vibration 13 0.618 1.903 2.679 Vibration 14 0.623 1.887 2.509 Vibration 15 0.626 1.878 2.419 Vibration 16 0.632 1.858 2.259 Vibration 17 0.647 1.812 1.965 Vibration 18 0.655 1.787 1.838 Vibration 19 0.674 1.728 1.596 Vibration 20 0.681 1.707 1.522 Vibration 21 0.685 1.697 1.487 Vibration 22 0.698 1.659 1.375 Vibration 23 0.721 1.593 1.207 Vibration 24 0.731 1.566 1.145 Vibration 25 0.745 1.525 1.063 Vibration 26 0.753 1.504 1.024 Vibration 27 0.763 1.478 0.976 Vibration 28 0.771 1.457 0.941 Vibration 29 0.801 1.380 0.822 Vibration 30 0.807 1.365 0.802 Vibration 31 0.817 1.340 0.768 Vibration 32 0.820 1.334 0.760 Vibration 33 0.841 1.283 0.697 Vibration 34 0.890 1.172 0.575 Vibration 35 0.895 1.161 0.564 Vibration 36 0.910 1.130 0.535 Vibration 37 0.916 1.116 0.522 Vibration 38 0.931 1.085 0.495 Vibration 39 0.936 1.075 0.486 Vibration 40 0.946 1.056 0.470 Vibration 41 0.960 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.756721-111 -111.121064 -255.865706 Total V=0 0.262783D+28 27.419598 63.135957 Vib (Bot) 0.802001-127 -127.095825 -292.648953 Vib (Bot) 1 0.145688D+02 1.163425 2.678884 Vib (Bot) 2 0.110233D+02 1.042311 2.400010 Vib (Bot) 3 0.801377D+01 0.903837 2.081162 Vib (Bot) 4 0.716766D+01 0.855377 1.969579 Vib (Bot) 5 0.516340D+01 0.712936 1.641595 Vib (Bot) 6 0.480337D+01 0.681546 1.569317 Vib (Bot) 7 0.365759D+01 0.563195 1.296805 Vib (Bot) 8 0.340244D+01 0.531791 1.224494 Vib (Bot) 9 0.244353D+01 0.388018 0.893444 Vib (Bot) 10 0.198091D+01 0.296864 0.683555 Vib (Bot) 11 0.162934D+01 0.212012 0.488177 Vib (Bot) 12 0.147019D+01 0.167374 0.385392 Vib (Bot) 13 0.135688D+01 0.132541 0.305188 Vib (Bot) 14 0.123500D+01 0.091668 0.211073 Vib (Bot) 15 0.117428D+01 0.069770 0.160652 Vib (Bot) 16 0.107223D+01 0.030288 0.069741 Vib (Bot) 17 0.902286D+00 -0.044656 -0.102824 Vib (Bot) 18 0.834847D+00 -0.078393 -0.180507 Vib (Bot) 19 0.715788D+00 -0.145215 -0.334371 Vib (Bot) 20 0.681058D+00 -0.166816 -0.384108 Vib (Bot) 21 0.665431D+00 -0.176897 -0.407320 Vib (Bot) 22 0.615493D+00 -0.210777 -0.485331 Vib (Bot) 23 0.543996D+00 -0.264404 -0.608813 Vib (Bot) 24 0.518626D+00 -0.285146 -0.656573 Vib (Bot) 25 0.485364D+00 -0.313933 -0.722857 Vib (Bot) 26 0.469638D+00 -0.328237 -0.755793 Vib (Bot) 27 0.450640D+00 -0.346170 -0.797087 Vib (Bot) 28 0.437066D+00 -0.359453 -0.827671 Vib (Bot) 29 0.391199D+00 -0.407602 -0.938539 Vib (Bot) 30 0.383300D+00 -0.416461 -0.958937 Vib (Bot) 31 0.370375D+00 -0.431359 -0.993241 Vib (Bot) 32 0.367448D+00 -0.434804 -1.001173 Vib (Bot) 33 0.343420D+00 -0.464174 -1.068800 Vib (Bot) 34 0.297181D+00 -0.526980 -1.213415 Vib (Bot) 35 0.293089D+00 -0.533001 -1.227280 Vib (Bot) 36 0.281935D+00 -0.549851 -1.266078 Vib (Bot) 37 0.276975D+00 -0.557560 -1.283829 Vib (Bot) 38 0.266300D+00 -0.574629 -1.323131 Vib (Bot) 39 0.262929D+00 -0.580162 -1.335871 Vib (Bot) 40 0.256603D+00 -0.590738 -1.360225 Vib (Bot) 41 0.247437D+00 -0.606536 -1.396600 Vib (V=0) 0.278507D+12 11.444837 26.352710 Vib (V=0) 1 0.150774D+02 1.178327 2.713198 Vib (V=0) 2 0.115346D+02 1.062003 2.445353 Vib (V=0) 3 0.852936D+01 0.930916 2.143514 Vib (V=0) 4 0.768507D+01 0.885648 2.039280 Vib (V=0) 5 0.568755D+01 0.754925 1.738280 Vib (V=0) 6 0.532932D+01 0.726672 1.673224 Vib (V=0) 7 0.419161D+01 0.622381 1.433085 Vib (V=0) 8 0.393899D+01 0.595385 1.370924 Vib (V=0) 9 0.299416D+01 0.476275 1.096664 Vib (V=0) 10 0.254304D+01 0.405353 0.933359 Vib (V=0) 11 0.220433D+01 0.343278 0.790426 Vib (V=0) 12 0.205289D+01 0.312365 0.719247 Vib (V=0) 13 0.194607D+01 0.289159 0.665813 Vib (V=0) 14 0.183238D+01 0.263015 0.605615 Vib (V=0) 15 0.177629D+01 0.249515 0.574529 Vib (V=0) 16 0.168308D+01 0.226105 0.520626 Vib (V=0) 17 0.153156D+01 0.185135 0.426288 Vib (V=0) 18 0.147312D+01 0.168239 0.387385 Vib (V=0) 19 0.137313D+01 0.137711 0.317092 Vib (V=0) 20 0.134489D+01 0.128687 0.296313 Vib (V=0) 21 0.133235D+01 0.124617 0.286941 Vib (V=0) 22 0.129299D+01 0.111595 0.256957 Vib (V=0) 23 0.123887D+01 0.093026 0.214201 Vib (V=0) 24 0.122040D+01 0.086501 0.199177 Vib (V=0) 25 0.119683D+01 0.078034 0.179680 Vib (V=0) 26 0.118597D+01 0.074075 0.170564 Vib (V=0) 27 0.117311D+01 0.069339 0.159658 Vib (V=0) 28 0.116410D+01 0.065990 0.151947 Vib (V=0) 29 0.113485D+01 0.054939 0.126502 Vib (V=0) 30 0.113002D+01 0.053084 0.122231 Vib (V=0) 31 0.112224D+01 0.050084 0.115323 Vib (V=0) 32 0.112050D+01 0.049411 0.113773 Vib (V=0) 33 0.110658D+01 0.043982 0.101273 Vib (V=0) 34 0.108165D+01 0.034087 0.078487 Vib (V=0) 35 0.107957D+01 0.033251 0.076563 Vib (V=0) 36 0.107401D+01 0.031008 0.071399 Vib (V=0) 37 0.107159D+01 0.030029 0.069143 Vib (V=0) 38 0.106649D+01 0.027959 0.064377 Vib (V=0) 39 0.106492D+01 0.027316 0.062897 Vib (V=0) 40 0.106200D+01 0.026125 0.060155 Vib (V=0) 41 0.105788D+01 0.024435 0.056263 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277817D+08 7.443759 17.139888 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003860 -0.000007531 0.000007082 2 9 0.000001594 0.000001713 0.000004285 3 9 0.000008369 0.000007838 0.000012236 4 8 -0.000004533 -0.000017659 -0.000006907 5 1 -0.000002784 0.000000802 0.000001241 6 7 0.000002131 -0.000003115 -0.000000383 7 7 0.000010529 -0.000000613 -0.000000921 8 7 -0.000008217 -0.000001766 0.000003009 9 7 -0.000000519 -0.000006509 -0.000012808 10 7 0.000001164 -0.000000297 0.000006240 11 6 -0.000009707 0.000007248 -0.000003600 12 6 0.000002797 0.000000334 -0.000008447 13 6 -0.000006123 -0.000000965 0.000004191 14 6 0.000002915 0.000023345 -0.000008345 15 6 0.000005338 -0.000020181 0.000008846 16 6 0.000002038 0.000011711 -0.000000347 17 6 -0.000004974 -0.000010064 -0.000009835 18 6 -0.000001492 0.000014809 0.000004196 19 6 0.000008887 -0.000007163 0.000013223 20 6 -0.000019009 0.000009591 -0.000026899 21 6 -0.000002353 -0.000002693 0.000003827 22 6 0.000004164 0.000016302 0.000003171 23 6 0.000004289 0.000002755 -0.000006066 24 6 -0.000000868 -0.000005516 0.000006555 25 6 -0.000000142 -0.000001258 0.000003481 26 6 0.000001029 -0.000005593 -0.000004768 27 6 0.000000421 -0.000002151 0.000006729 28 6 0.000001313 -0.000003252 0.000002225 29 6 0.000000872 0.000004173 -0.000000493 30 6 0.000003454 -0.000000660 0.000000758 31 6 0.000003376 -0.000005832 -0.000007535 32 1 -0.000001720 0.000000525 0.000000108 33 1 -0.000001422 0.000004438 0.000000698 34 1 -0.000001648 0.000000646 0.000005848 35 1 -0.000001652 -0.000001409 0.000001337 36 1 -0.000001850 0.000000421 -0.000001523 37 1 0.000001587 -0.000000444 -0.000001454 38 1 -0.000000491 0.000001479 0.000001117 39 1 0.000001777 -0.000001077 -0.000002035 40 1 0.000002315 -0.000003393 0.000000354 41 1 0.000000556 -0.000001093 0.000001942 42 1 0.000002620 -0.000000303 -0.000000654 43 1 -0.000000169 0.000002407 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026899 RMS 0.000006614 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018891 RMS 0.000003116 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 --- 0.00104 0.00216 0.00245 0.00516 0.00579 Eigenvalues --- 0.00787 0.00926 0.01260 0.01495 0.01530 Eigenvalues --- 0.01570 0.01642 0.01722 0.01798 0.01877 Eigenvalues --- 0.01990 0.02216 0.02258 0.02291 0.02320 Eigenvalues --- 0.02380 0.02466 0.02643 0.02709 0.02736 Eigenvalues --- 0.02796 0.02888 0.03148 0.03292 0.03504 Eigenvalues --- 0.03647 0.04217 0.04256 0.04616 0.05113 Eigenvalues --- 0.05682 0.05796 0.06397 0.06408 0.06969 Eigenvalues --- 0.07238 0.08290 0.08309 0.09753 0.10856 Eigenvalues --- 0.10926 0.11007 0.11280 0.11541 0.11679 Eigenvalues --- 0.11736 0.11920 0.11964 0.12514 0.12741 Eigenvalues --- 0.13095 0.15011 0.15746 0.15864 0.15886 Eigenvalues --- 0.17313 0.17481 0.17556 0.17741 0.19206 Eigenvalues --- 0.19259 0.19411 0.19574 0.20147 0.20893 Eigenvalues --- 0.21515 0.22350 0.23125 0.23303 0.23876 Eigenvalues --- 0.25368 0.26236 0.26496 0.26822 0.27684 Eigenvalues --- 0.28885 0.29222 0.30656 0.32968 0.33070 Eigenvalues --- 0.34059 0.34180 0.34706 0.34988 0.35624 Eigenvalues --- 0.35672 0.35811 0.36062 0.36362 0.36394 Eigenvalues --- 0.36413 0.36554 0.36802 0.36900 0.37317 Eigenvalues --- 0.37397 0.37611 0.37825 0.38897 0.41251 Eigenvalues --- 0.41488 0.41592 0.42045 0.42939 0.44139 Eigenvalues --- 0.45254 0.45316 0.46079 0.46739 0.47938 Eigenvalues --- 0.50557 0.50792 0.51234 0.51702 0.51924 Eigenvalues --- 0.54206 0.59658 1.21817 Angle between quadratic step and forces= 78.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00146167 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37579 0.00001 0.00000 0.00007 0.00007 3.37586 R2 3.18607 -0.00001 0.00000 -0.00004 -0.00004 3.18604 R3 2.58321 -0.00000 0.00000 -0.00002 -0.00002 2.58319 R4 2.63277 0.00002 0.00000 0.00008 0.00008 2.63284 R5 1.82425 0.00000 0.00000 0.00001 0.00001 1.82426 R6 2.68230 0.00002 0.00000 0.00008 0.00008 2.68238 R7 2.57705 0.00000 0.00000 0.00001 0.00001 2.57707 R8 2.49832 0.00000 0.00000 -0.00001 -0.00001 2.49831 R9 2.57442 0.00000 0.00000 0.00001 0.00001 2.57443 R10 2.49525 -0.00000 0.00000 -0.00001 -0.00001 2.49524 R11 2.55209 0.00000 0.00000 0.00001 0.00001 2.55210 R12 2.74019 0.00000 0.00000 0.00001 0.00001 2.74020 R13 2.54434 -0.00001 0.00000 -0.00004 -0.00004 2.54431 R14 2.52402 0.00001 0.00000 0.00002 0.00002 2.52404 R15 2.18454 0.00001 0.00000 0.00001 0.00001 2.18454 R16 2.03979 -0.00000 0.00000 -0.00000 -0.00000 2.03979 R17 2.03722 -0.00000 0.00000 -0.00001 -0.00001 2.03722 R18 2.95029 -0.00000 0.00000 -0.00002 -0.00002 2.95027 R19 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R20 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R21 2.96536 -0.00001 0.00000 -0.00010 -0.00010 2.96527 R22 2.80771 0.00000 0.00000 0.00003 0.00003 2.80775 R23 2.64712 -0.00001 0.00000 -0.00002 -0.00002 2.64710 R24 2.63977 0.00001 0.00000 0.00003 0.00003 2.63980 R25 2.61786 -0.00000 0.00000 0.00001 0.00001 2.61787 R26 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R27 2.63148 0.00001 0.00000 0.00002 0.00002 2.63150 R28 2.62509 0.00000 0.00000 0.00001 0.00001 2.62509 R29 2.05450 -0.00000 0.00000 -0.00000 -0.00000 2.05450 R30 2.58153 -0.00001 0.00000 -0.00006 -0.00006 2.58148 R31 2.60440 -0.00000 0.00000 -0.00001 -0.00001 2.60439 R32 2.04730 0.00000 0.00000 -0.00000 -0.00000 2.04730 R33 2.66712 -0.00000 0.00000 0.00000 0.00000 2.66713 R34 2.03975 -0.00000 0.00000 -0.00000 -0.00000 2.03975 R35 2.78665 0.00000 0.00000 0.00001 0.00001 2.78666 R36 2.65150 0.00000 0.00000 0.00001 0.00001 2.65151 R37 2.65288 0.00000 0.00000 0.00001 0.00001 2.65288 R38 2.62135 0.00000 0.00000 0.00001 0.00001 2.62136 R39 2.04522 -0.00000 0.00000 -0.00002 -0.00002 2.04520 R40 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R41 2.04527 -0.00000 0.00000 -0.00001 -0.00001 2.04526 R42 2.65201 0.00000 0.00000 0.00001 0.00001 2.65201 R43 2.70206 -0.00000 0.00000 -0.00001 -0.00001 2.70205 R44 2.61914 -0.00000 0.00000 -0.00001 -0.00001 2.61914 R45 2.04563 -0.00000 0.00000 -0.00001 -0.00001 2.04562 R46 2.04399 -0.00000 0.00000 -0.00001 -0.00001 2.04399 A1 1.55114 0.00000 0.00000 -0.00001 -0.00001 1.55113 A2 1.92353 -0.00000 0.00000 -0.00006 -0.00006 1.92347 A3 1.79557 -0.00000 0.00000 -0.00001 -0.00001 1.79557 A4 1.79253 0.00000 0.00000 0.00001 0.00001 1.79254 A5 1.90857 -0.00000 0.00000 -0.00001 -0.00001 1.90855 A6 2.11663 -0.00000 0.00000 -0.00002 -0.00002 2.11661 A7 2.25794 0.00000 0.00000 0.00003 0.00003 2.25798 A8 1.96751 0.00000 0.00000 0.00004 0.00004 1.96755 A9 2.00308 -0.00000 0.00000 -0.00000 -0.00000 2.00308 A10 2.15437 -0.00000 0.00000 -0.00001 -0.00001 2.15436 A11 2.12571 0.00000 0.00000 0.00001 0.00001 2.12572 A12 1.92502 0.00000 0.00000 0.00001 0.00001 1.92503 A13 2.21286 0.00000 0.00000 0.00003 0.00003 2.21289 A14 2.14531 -0.00001 0.00000 -0.00004 -0.00004 2.14526 A15 1.96794 0.00000 0.00000 0.00001 0.00001 1.96795 A16 1.87893 -0.00000 0.00000 -0.00004 -0.00004 1.87889 A17 1.89964 0.00000 0.00000 0.00004 0.00004 1.89968 A18 1.92750 0.00000 0.00000 0.00001 0.00001 1.92752 A19 1.87988 -0.00000 0.00000 -0.00000 -0.00000 1.87988 A20 1.90941 -0.00000 0.00000 -0.00002 -0.00002 1.90939 A21 1.82859 0.00000 0.00000 -0.00004 -0.00004 1.82855 A22 1.95823 -0.00000 0.00000 -0.00005 -0.00005 1.95819 A23 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94761 A24 1.95086 0.00000 0.00000 0.00003 0.00003 1.95089 A25 1.92169 -0.00000 0.00000 -0.00002 -0.00002 1.92167 A26 1.85856 0.00000 0.00000 0.00008 0.00008 1.85864 A27 2.09717 -0.00000 0.00000 0.00001 0.00001 2.09718 A28 2.13937 0.00001 0.00000 0.00003 0.00003 2.13939 A29 2.04608 -0.00000 0.00000 -0.00003 -0.00003 2.04605 A30 2.07188 0.00000 0.00000 0.00004 0.00004 2.07192 A31 2.14502 -0.00001 0.00000 -0.00008 -0.00008 2.14494 A32 2.06514 0.00000 0.00000 0.00006 0.00006 2.06520 A33 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A34 2.08498 0.00001 0.00000 0.00002 0.00002 2.08500 A35 2.14127 -0.00001 0.00000 -0.00002 -0.00002 2.14125 A36 2.07180 -0.00000 0.00000 -0.00002 -0.00002 2.07179 A37 2.07018 -0.00000 0.00000 -0.00002 -0.00002 2.07016 A38 2.14027 0.00000 0.00000 0.00003 0.00003 2.14030 A39 2.06450 0.00000 0.00000 0.00002 0.00002 2.06452 A40 2.03985 -0.00000 0.00000 -0.00003 -0.00003 2.03982 A41 2.07428 -0.00000 0.00000 0.00001 0.00001 2.07430 A42 2.16831 0.00000 0.00000 0.00002 0.00002 2.16833 A43 2.24028 0.00000 0.00000 -0.00001 -0.00001 2.24027 A44 2.03716 -0.00000 0.00000 -0.00001 -0.00001 2.03715 A45 2.00575 -0.00000 0.00000 0.00002 0.00002 2.00577 A46 1.95902 -0.00000 0.00000 -0.00003 -0.00003 1.95899 A47 2.19579 0.00000 0.00000 -0.00002 -0.00002 2.19577 A48 2.12734 0.00000 0.00000 0.00005 0.00005 2.12738 A49 1.95604 0.00000 0.00000 0.00003 0.00003 1.95607 A50 2.09689 -0.00000 0.00000 -0.00003 -0.00003 2.09685 A51 2.23023 -0.00000 0.00000 0.00000 0.00000 2.23023 A52 1.99101 -0.00000 0.00000 -0.00004 -0.00004 1.99097 A53 2.10841 0.00000 0.00000 0.00001 0.00001 2.10841 A54 2.18372 0.00000 0.00000 0.00003 0.00003 2.18375 A55 2.11912 0.00000 0.00000 0.00002 0.00002 2.11914 A56 2.08626 -0.00000 0.00000 -0.00001 -0.00001 2.08625 A57 2.07780 0.00000 0.00000 -0.00002 -0.00002 2.07779 A58 2.10659 -0.00000 0.00000 0.00001 0.00001 2.10659 A59 2.10954 0.00000 0.00000 0.00003 0.00003 2.10957 A60 2.06704 -0.00000 0.00000 -0.00004 -0.00004 2.06700 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.09780 -0.00000 0.00000 -0.00001 -0.00001 2.09779 A63 2.09494 0.00000 0.00000 0.00001 0.00001 2.09494 A64 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A65 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A66 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A67 2.09086 -0.00000 0.00000 -0.00000 -0.00000 2.09086 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A69 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A70 2.10634 0.00000 0.00000 0.00001 0.00001 2.10635 A71 2.08376 0.00000 0.00000 -0.00000 -0.00000 2.08376 A72 2.09308 -0.00000 0.00000 -0.00001 -0.00001 2.09307 A73 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 A74 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D1 -0.00722 -0.00000 0.00000 -0.00005 -0.00005 -0.00727 D2 3.08586 -0.00000 0.00000 -0.00005 -0.00005 3.08582 D3 0.00123 0.00000 0.00000 0.00007 0.00007 0.00130 D4 3.13530 0.00000 0.00000 0.00022 0.00022 3.13552 D5 -2.80425 -0.00000 0.00000 -0.00086 -0.00086 -2.80511 D6 -0.68430 0.00000 0.00000 -0.00088 -0.00088 -0.68518 D7 1.39990 -0.00000 0.00000 -0.00081 -0.00081 1.39909 D8 0.00242 0.00000 0.00000 0.00004 0.00004 0.00246 D9 3.13678 -0.00000 0.00000 -0.00001 -0.00001 3.13677 D10 -0.00264 -0.00000 0.00000 0.00000 0.00000 -0.00264 D11 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D12 -0.00057 0.00000 0.00000 0.00007 0.00007 -0.00050 D13 -3.13251 0.00000 0.00000 0.00001 0.00001 -3.13250 D14 -0.00117 -0.00000 0.00000 -0.00007 -0.00007 -0.00124 D15 -3.13566 -0.00000 0.00000 -0.00002 -0.00002 -3.13568 D16 0.00214 -0.00000 0.00000 -0.00004 -0.00004 0.00209 D17 3.14146 -0.00000 0.00000 -0.00003 -0.00003 3.14143 D18 3.13306 -0.00000 0.00000 0.00001 0.00001 3.13308 D19 -0.01080 -0.00000 0.00000 0.00003 0.00003 -0.01077 D20 1.76006 0.00000 0.00000 0.00032 0.00032 1.76037 D21 -0.37037 -0.00000 0.00000 0.00032 0.00032 -0.37005 D22 -2.43834 0.00000 0.00000 0.00035 0.00035 -2.43799 D23 -1.36976 0.00000 0.00000 0.00025 0.00025 -1.36951 D24 2.78300 -0.00000 0.00000 0.00026 0.00026 2.78325 D25 0.71503 0.00000 0.00000 0.00028 0.00028 0.71532 D26 0.01153 0.00000 0.00000 0.00001 0.00001 0.01154 D27 -3.08373 0.00000 0.00000 0.00001 0.00001 -3.08372 D28 -0.01079 -0.00000 0.00000 0.00005 0.00005 -0.01074 D29 3.14152 -0.00000 0.00000 -0.00007 -0.00007 3.14146 D30 1.13976 -0.00000 0.00000 0.00010 0.00010 1.13986 D31 -0.98502 0.00000 0.00000 0.00017 0.00017 -0.98485 D32 -3.04701 0.00000 0.00000 0.00007 0.00007 -3.04695 D33 -3.04061 -0.00000 0.00000 0.00007 0.00007 -3.04054 D34 1.11780 0.00000 0.00000 0.00013 0.00013 1.11793 D35 -0.94420 0.00000 0.00000 0.00003 0.00003 -0.94417 D36 -0.95644 -0.00000 0.00000 0.00005 0.00005 -0.95639 D37 -3.08122 0.00000 0.00000 0.00011 0.00011 -3.08110 D38 1.13997 -0.00000 0.00000 0.00001 0.00001 1.13999 D39 -0.02688 0.00000 0.00000 0.00003 0.00003 -0.02686 D40 -3.13114 -0.00000 0.00000 0.00003 0.00003 -3.13111 D41 2.02138 0.00000 0.00000 -0.00003 -0.00003 2.02135 D42 -1.08287 0.00000 0.00000 -0.00003 -0.00003 -1.08291 D43 -2.16248 0.00000 0.00000 0.00001 0.00001 -2.16247 D44 1.01645 -0.00000 0.00000 0.00001 0.00001 1.01646 D45 0.09310 0.00000 0.00000 0.00065 0.00065 0.09375 D46 -3.04588 0.00000 0.00000 0.00059 0.00059 -3.04529 D47 -1.92977 0.00000 0.00000 0.00071 0.00071 -1.92906 D48 1.21444 0.00000 0.00000 0.00065 0.00065 1.21508 D49 2.23537 -0.00000 0.00000 0.00064 0.00064 2.23602 D50 -0.90361 -0.00000 0.00000 0.00058 0.00058 -0.90303 D51 -3.12209 -0.00000 0.00000 0.00001 0.00001 -3.12208 D52 -0.03263 0.00000 0.00000 0.00016 0.00016 -0.03247 D53 -0.01588 0.00000 0.00000 0.00001 0.00001 -0.01587 D54 3.07357 0.00000 0.00000 0.00016 0.00016 3.07374 D55 0.05983 -0.00000 0.00000 -0.00009 -0.00009 0.05974 D56 -3.12371 0.00000 0.00000 -0.00001 -0.00001 -3.12372 D57 -3.04545 -0.00000 0.00000 -0.00009 -0.00009 -3.04555 D58 0.05419 0.00000 0.00000 -0.00001 -0.00001 0.05418 D59 3.13862 0.00000 0.00000 0.00003 0.00003 3.13866 D60 -0.04501 -0.00000 0.00000 -0.00002 -0.00002 -0.04503 D61 0.04675 -0.00000 0.00000 -0.00010 -0.00010 0.04665 D62 -3.13688 -0.00000 0.00000 -0.00016 -0.00016 -3.13703 D63 -3.11429 -0.00000 0.00000 -0.00004 -0.00004 -3.11432 D64 0.07254 -0.00000 0.00000 -0.00004 -0.00004 0.07250 D65 0.07001 0.00000 0.00000 0.00002 0.00002 0.07003 D66 -3.02635 0.00000 0.00000 0.00001 0.00001 -3.02634 D67 -0.03192 0.00000 0.00000 -0.00001 -0.00001 -0.03193 D68 3.06252 -0.00000 0.00000 -0.00001 -0.00001 3.06251 D69 3.06901 0.00000 0.00000 0.00009 0.00009 3.06910 D70 -0.02986 -0.00000 0.00000 0.00001 0.00001 -0.02985 D71 0.06225 -0.00000 0.00000 0.00000 0.00000 0.06225 D72 -3.13223 0.00000 0.00000 0.00001 0.00001 -3.13223 D73 -3.08192 -0.00000 0.00000 0.00007 0.00007 -3.08185 D74 0.00679 0.00000 0.00000 0.00007 0.00007 0.00686 D75 0.00509 -0.00000 0.00000 -0.00008 -0.00008 0.00500 D76 3.13543 -0.00000 0.00000 0.00003 0.00003 3.13546 D77 -3.12827 -0.00000 0.00000 -0.00024 -0.00024 -3.12851 D78 0.00207 -0.00000 0.00000 -0.00013 -0.00013 0.00194 D79 -3.03470 -0.00000 0.00000 -0.00286 -0.00286 -3.03756 D80 0.10565 -0.00000 0.00000 -0.00280 -0.00280 0.10284 D81 0.11885 -0.00000 0.00000 -0.00298 -0.00298 0.11587 D82 -3.02399 -0.00000 0.00000 -0.00293 -0.00293 -3.02691 D83 -3.14091 -0.00000 0.00000 0.00006 0.00006 -3.14085 D84 0.00838 -0.00000 0.00000 -0.00012 -0.00012 0.00826 D85 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D86 -3.13197 -0.00000 0.00000 -0.00018 -0.00018 -3.13215 D87 3.13986 0.00000 0.00000 -0.00004 -0.00004 3.13982 D88 0.00081 0.00000 0.00000 -0.00006 -0.00006 0.00075 D89 -0.00295 -0.00000 0.00000 0.00002 0.00002 -0.00293 D90 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14118 D91 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D92 -3.13936 -0.00000 0.00000 -0.00007 -0.00007 -3.13942 D93 3.13422 0.00000 0.00000 0.00017 0.00017 3.13439 D94 -0.00529 0.00000 0.00000 0.00011 0.00011 -0.00517 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14071 -0.00000 0.00000 -0.00002 -0.00002 3.14069 D97 3.13827 0.00000 0.00000 0.00005 0.00005 3.13832 D98 -0.00296 0.00000 0.00000 0.00003 0.00003 -0.00293 D99 0.00023 0.00000 0.00000 0.00003 0.00003 0.00025 D100 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D101 3.14146 0.00000 0.00000 0.00004 0.00004 3.14151 D102 -0.00042 0.00000 0.00000 0.00007 0.00007 -0.00035 D103 0.00188 -0.00000 0.00000 -0.00003 -0.00003 0.00185 D104 3.14092 -0.00000 0.00000 -0.00001 -0.00001 3.14091 D105 -3.13942 -0.00000 0.00000 -0.00005 -0.00005 -3.13947 D106 -0.00038 -0.00000 0.00000 -0.00003 -0.00003 -0.00041 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.008701 0.001800 NO RMS Displacement 0.001462 0.001200 NO Predicted change in Energy=-2.859643D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7864 -DE/DX = 0.0 ! ! R2 R(1,23) 1.686 -DE/DX = 0.0 ! ! R3 R(2,17) 1.367 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3932 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9654 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4195 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3637 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3221 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3623 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3204 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3505 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4501 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3464 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3357 -DE/DX = 0.0 ! ! R15 R(10,31) 1.156 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0794 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5612 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0858 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0905 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5692 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4858 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4008 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3969 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3853 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3925 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3891 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0872 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3661 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3782 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0834 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4114 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0794 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4038 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3872 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0823 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4022 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0823 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4034 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.386 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0825 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8733 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.2065 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8785 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7049 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.352 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.2727 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3725 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7321 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7681 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4357 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7948 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2961 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7892 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9145 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.7555 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6526 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8434 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4386 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7093 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3998 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7684 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.1957 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.59 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.7777 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.1036 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.4922 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1593 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.5781 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.2299 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7123 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.8959 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.327 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.81 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4619 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.6847 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.7047 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.6116 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6301 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.2881 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.8732 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.8485 -DE/DX = 0.0 ! ! A42 A(15,20,19) 124.236 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.3579 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7199 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9221 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2419 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8084 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8902 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.0748 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1407 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7829 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.0742 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.8032 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.1195 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4179 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5336 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0485 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6989 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8695 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4302 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.774 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1945 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0313 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9959 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9636 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0405 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7972 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9743 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2285 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6852 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.3906 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.924 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9985 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9947 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4164 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8043 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0745 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6518 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -160.7207 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.2577 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.1617 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1412 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7239 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1515 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.984 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0287 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.4789 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0711 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6614 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.12 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9908 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.5121 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.6171 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.8618 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.2024 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.6864 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.4671 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.4686 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.9846 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6613 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6843 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6154 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9922 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3094 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.428 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.5772 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.2102 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0525 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.0967 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.7969 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.5343 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.3165 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.5388 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3996 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 115.8147 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.046 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -123.9003 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2389 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.3714 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.4825 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.527 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.6191 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.1143 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.7397 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.8819 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.8606 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.9092 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.1122 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.4228 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.976 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4971 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.1042 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8317 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.5799 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.6729 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7387 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4375 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.1539 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.0123 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.3962 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.8297 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.4689 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.8465 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7105 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5666 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.4633 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.5772 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.3928 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2867 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6487 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2507 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1113 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.0394 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.8925 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.6389 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.4293 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9576 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4733 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1103 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4588 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8987 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.043 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1678 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9765 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0079 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8758 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5874 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2963 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0712 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9481 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8127 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.168 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0144 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9992 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9951 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0202 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1062 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9611 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8786 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0236 -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 0.626334D+01 0.159198D+02 0.531028D+02 x 0.250089D+00 0.635664D+00 0.212035D+01 y -0.480797D+01 -0.122206D+02 -0.407637D+02 z 0.400628D+01 0.101830D+02 0.339667D+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 0.716711D+03 0.106206D+03 0.118170D+03 aniso 0.102576D+04 0.152001D+03 0.169124D+03 xx 0.294700D+03 0.436700D+02 0.485894D+02 yx -0.674899D+02 -0.100010D+02 -0.111276D+02 yy 0.614224D+03 0.910186D+02 0.101272D+03 zx 0.163310D+02 0.242000D+01 0.269262D+01 zy -0.337721D+03 -0.500451D+02 -0.556827D+02 zz 0.124121D+04 0.183928D+03 0.204648D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.58288205 17.72566191 1.72985296 9 -0.63384188 11.10311024 -9.09870112 9 5.53832335 19.36945522 -8.75763733 8 4.89525820 14.54528279 -2.31743621 1 3.13579011 14.06560610 -2.27184130 7 10.11688445 9.93275148 -6.33506888 7 9.45957751 13.64374365 -8.34802090 7 9.01109299 13.89448994 -5.82539807 7 3.13575012 22.10821053 -0.49852571 7 -0.93266950 34.25399285 6.07166127 6 10.11194472 11.24406452 -8.55354431 6 9.41321629 11.65561879 -4.66828022 6 8.20723530 16.28509456 -4.75421331 6 5.30574937 16.38197149 -4.22866784 6 3.72540323 15.82538989 -6.67532092 6 2.18733616 13.67482858 -6.80449290 6 0.85096963 13.21500591 -9.00810437 6 0.89594009 14.85472773 -11.06577138 6 2.46241857 16.95889554 -10.96722534 6 3.83686153 17.36130009 -8.81936807 6 4.56583245 18.95046398 -3.36923202 6 3.76907156 19.69647294 -1.00459028 6 2.67981720 20.26852200 3.42378235 6 2.54294535 22.47230112 1.92772848 6 1.79750133 24.99338518 2.85177957 6 1.40237916 25.45849340 5.43209404 6 0.70010120 27.84086621 6.27030205 6 0.38001251 29.80847953 4.52469675 6 0.77277144 29.36458149 1.93977041 6 1.47636356 26.97821805 1.12115546 6 -0.34574547 32.26667446 5.38007142 1 10.61018174 10.41584486 -10.34980683 1 9.17746097 11.38795595 -2.66252327 1 2.06321726 12.30643365 -5.29185891 1 -0.35666656 14.47946451 -12.65042546 1 4.65077116 20.44760170 -4.76307571 1 2.27173546 20.08148675 5.41352107 1 1.65067606 23.97329174 6.81608865 1 0.40314767 28.18346784 8.26468472 1 0.52537053 30.88405896 0.59271271 1 1.77895328 26.63146537 -0.87035263 1 8.74773936 17.76771519 -6.06556458 1 9.17925111 16.57066937 -2.95960335 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.626334D+01 0.159198D+02 0.531028D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.626334D+01 0.159198D+02 0.531028D+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 0.716711D+03 0.106206D+03 0.118170D+03 aniso 0.102576D+04 0.152001D+03 0.169124D+03 xx 0.293001D+03 0.434183D+02 0.483093D+02 yx -0.520973D+02 -0.772003D+01 -0.858969D+01 yy 0.650272D+03 0.963604D+02 0.107215D+03 zx 0.189677D+02 0.281073D+01 0.312736D+01 zy 0.368179D+03 0.545585D+02 0.607046D+02 zz 0.120686D+04 0.178838D+03 0.198984D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\26-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,2.1060347411,5.3 417051702,7.7102660877\F,-0.4175047098,7.4536936854,1.4438967145\F,2.9 344683372,10.1784758078,4.7868462893\O,2.6828602424,5.9206199421,5.020 6771617\H,1.7489134612,5.7220841395,4.8784347775\N,5.3128196203,6.0406 632103,1.6767627609\N,4.9595034764,8.1098712097,2.5167652294\N,4.77818 88415,7.1657076318,3.4819635533\N,1.8659216529,7.7281579962,8.74570627 87\N,-0.0259248226,9.1363881663,15.989376191\C,5.2763046662,7.38632615 96,1.4586270893\C,4.9930782034,5.9406741065,2.9556666045\C,4.399501575 ,7.5330324795,4.8326280561\C,2.8776571993,7.3236862136,5.1111763412\C, 1.9849846184,8.1132424321,4.0903256365\C,1.1478626268,7.4214640964,3.2 055096957\C,0.3902654817,8.1475075178,2.3010742742\C,0.3867827161,9.53 96710291,2.2697197927\C,1.2378187055,10.228443882,3.1247232794\C,2.013 799374,9.5059607604,3.9861581634\C,2.5300585896,7.8379629148,6.4610772 622\C,2.1661844645,7.1224213357,7.5813441596\C,1.6895648368,5.50669411 97,9.3356638473\C,1.6073952992,6.8601366673,9.7273771341\C,1.257771029 6,7.3320396029,11.0800079511\C,1.1080066137,6.4376368092,12.1506836108 \C,0.7780166245,6.8978148086,13.4169992209\C,0.5913780468,8.2707570394 ,13.6321805902\C,0.7400054807,9.1742000697,12.5686097342\C,1.071064733 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