Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_acetone.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-19660.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= 19662. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 24-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=acetone) ----------------------------------------------------------------- 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=19,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.02426 SCF Done: E(RB3LYP) = -1755.13015636 A.U. after 23 cycles NFock= 23 Conv=0.42D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93177 -24.69944 -24.69419 -19.16856 -14.41722 Alpha occ. eigenvalues -- -14.35968 -14.35428 -14.33417 -14.32248 -10.29749 Alpha occ. eigenvalues -- -10.28279 -10.26938 -10.26306 -10.26119 -10.25941 Alpha occ. eigenvalues -- -10.25224 -10.25060 -10.24610 -10.23850 -10.23428 Alpha occ. eigenvalues -- -10.23190 -10.22652 -10.22252 -10.21383 -10.21310 Alpha occ. eigenvalues -- -10.20993 -10.20547 -10.19747 -10.18944 -10.16422 Alpha occ. eigenvalues -- -8.01652 -5.97891 -5.97519 -5.97347 -1.23815 Alpha occ. eigenvalues -- -1.22977 -1.09861 -1.07908 -1.01233 -0.93630 Alpha occ. eigenvalues -- -0.92669 -0.90006 -0.88415 -0.86480 -0.84960 Alpha occ. eigenvalues -- -0.84686 -0.82005 -0.78760 -0.78456 -0.76188 Alpha occ. eigenvalues -- -0.75495 -0.73408 -0.68587 -0.67448 -0.64762 Alpha occ. eigenvalues -- -0.64633 -0.63286 -0.62575 -0.61712 -0.60832 Alpha occ. eigenvalues -- -0.59210 -0.58045 -0.56523 -0.55935 -0.55071 Alpha occ. eigenvalues -- -0.54224 -0.53049 -0.51813 -0.51387 -0.50650 Alpha occ. eigenvalues -- -0.49319 -0.48567 -0.48216 -0.47541 -0.47186 Alpha occ. eigenvalues -- -0.46396 -0.46041 -0.45524 -0.45030 -0.44813 Alpha occ. eigenvalues -- -0.44247 -0.44089 -0.43216 -0.42943 -0.42367 Alpha occ. eigenvalues -- -0.42261 -0.40328 -0.40012 -0.39517 -0.38880 Alpha occ. eigenvalues -- -0.38509 -0.38011 -0.37697 -0.36539 -0.35812 Alpha occ. eigenvalues -- -0.35094 -0.33710 -0.33364 -0.32774 -0.32169 Alpha occ. eigenvalues -- -0.31044 -0.30266 -0.29041 -0.28626 -0.27341 Alpha occ. eigenvalues -- -0.26962 -0.25190 -0.20200 Alpha virt. eigenvalues -- -0.17022 -0.09053 -0.04582 -0.03587 -0.02311 Alpha virt. eigenvalues -- -0.02019 -0.01687 -0.01450 -0.00624 -0.00424 Alpha virt. eigenvalues -- 0.00535 0.00549 0.00765 0.00892 0.01185 Alpha virt. eigenvalues -- 0.01373 0.02014 0.02176 0.02656 0.02904 Alpha virt. eigenvalues -- 0.03139 0.03460 0.03859 0.04118 0.04538 Alpha virt. eigenvalues -- 0.04694 0.04995 0.05250 0.05775 0.05928 Alpha virt. eigenvalues -- 0.06251 0.06502 0.06784 0.07085 0.07303 Alpha virt. eigenvalues -- 0.07669 0.07735 0.08107 0.08413 0.08654 Alpha virt. eigenvalues -- 0.08850 0.09352 0.09836 0.09933 0.10154 Alpha virt. eigenvalues -- 0.10397 0.10575 0.10713 0.10874 0.11357 Alpha virt. eigenvalues -- 0.11472 0.11740 0.12175 0.12275 0.12439 Alpha virt. eigenvalues -- 0.12636 0.12689 0.12877 0.12934 0.13040 Alpha virt. eigenvalues -- 0.13221 0.13434 0.13673 0.13928 0.13989 Alpha virt. eigenvalues -- 0.14278 0.14404 0.14670 0.14856 0.15019 Alpha virt. eigenvalues -- 0.15397 0.15629 0.15787 0.15976 0.16168 Alpha virt. eigenvalues -- 0.16580 0.16699 0.16915 0.17391 0.17517 Alpha virt. eigenvalues -- 0.17957 0.18207 0.18448 0.18719 0.18762 Alpha virt. eigenvalues -- 0.18865 0.19065 0.19294 0.19679 0.19853 Alpha virt. eigenvalues -- 0.20238 0.20375 0.20688 0.20710 0.21096 Alpha virt. eigenvalues -- 0.21131 0.21713 0.21848 0.22209 0.22506 Alpha virt. eigenvalues -- 0.22652 0.22856 0.22987 0.23352 0.23485 Alpha virt. eigenvalues -- 0.23802 0.23947 0.24202 0.24250 0.24557 Alpha virt. eigenvalues -- 0.24979 0.25041 0.25354 0.25684 0.25837 Alpha virt. eigenvalues -- 0.25914 0.26089 0.26438 0.26718 0.26937 Alpha virt. eigenvalues -- 0.27214 0.27442 0.27562 0.27874 0.28247 Alpha virt. eigenvalues -- 0.28384 0.28617 0.28932 0.29063 0.29310 Alpha virt. eigenvalues -- 0.29790 0.29850 0.30359 0.30369 0.30571 Alpha virt. eigenvalues -- 0.30898 0.30964 0.31319 0.31608 0.32085 Alpha virt. eigenvalues -- 0.32394 0.32662 0.32998 0.33363 0.33801 Alpha virt. eigenvalues -- 0.34075 0.34687 0.34888 0.35029 0.35275 Alpha virt. eigenvalues -- 0.35681 0.35898 0.36109 0.36647 0.36848 Alpha 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2.36835 2.38861 2.38920 Alpha virt. eigenvalues -- 2.41950 2.41992 2.42909 2.43514 2.44618 Alpha virt. eigenvalues -- 2.45450 2.46106 2.47991 2.50612 2.52146 Alpha virt. eigenvalues -- 2.56025 2.58049 2.58959 2.59371 2.59747 Alpha virt. eigenvalues -- 2.60928 2.61112 2.61752 2.62672 2.63174 Alpha virt. eigenvalues -- 2.64877 2.66227 2.66591 2.66974 2.67496 Alpha virt. eigenvalues -- 2.68349 2.69058 2.69687 2.70999 2.71454 Alpha virt. eigenvalues -- 2.71843 2.72740 2.73487 2.73690 2.76097 Alpha virt. eigenvalues -- 2.76601 2.76893 2.78182 2.78652 2.78999 Alpha virt. eigenvalues -- 2.79397 2.80043 2.81005 2.82132 2.82793 Alpha virt. eigenvalues -- 2.83733 2.84851 2.85513 2.86910 2.87371 Alpha virt. eigenvalues -- 2.88437 2.88939 2.89852 2.90985 2.92115 Alpha virt. eigenvalues -- 2.92353 2.93221 2.95293 2.96582 2.96812 Alpha virt. eigenvalues -- 2.97283 2.99067 2.99910 3.01678 3.02694 Alpha virt. eigenvalues -- 3.04571 3.05941 3.06561 3.07093 3.08108 Alpha virt. eigenvalues -- 3.09599 3.10417 3.11246 3.11739 3.12571 Alpha virt. eigenvalues -- 3.13485 3.14797 3.18433 3.19158 3.19312 Alpha virt. eigenvalues -- 3.19726 3.20920 3.23806 3.25843 3.26601 Alpha virt. eigenvalues -- 3.30690 3.33464 3.35380 3.38000 3.42004 Alpha virt. eigenvalues -- 3.43651 3.45437 3.46748 3.50540 3.51583 Alpha virt. eigenvalues -- 3.54437 3.56710 3.57219 3.60376 3.63119 Alpha virt. eigenvalues -- 3.66290 3.66786 3.66969 3.71811 3.74711 Alpha virt. eigenvalues -- 3.78047 3.80379 3.81102 3.82330 3.84281 Alpha virt. eigenvalues -- 3.85409 3.86737 3.89125 3.89531 3.92000 Alpha virt. eigenvalues -- 3.93470 3.95697 3.96100 3.96771 3.97621 Alpha virt. eigenvalues -- 3.98808 3.99923 4.00791 4.04114 4.05388 Alpha virt. eigenvalues -- 4.07898 4.10690 4.12451 4.13354 4.14257 Alpha virt. eigenvalues -- 4.17081 4.19294 4.24457 4.27464 4.42757 Alpha virt. eigenvalues -- 4.46665 4.55243 4.60313 4.64203 4.80334 Alpha virt. eigenvalues -- 4.81697 4.84070 4.86077 4.88046 5.07449 Alpha virt. eigenvalues -- 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0.130301 0.021076 23 C -5.348070 0.000031 0.001248 0.007437 0.024860 -0.000269 24 C 4.092705 -0.000033 -0.007419 -0.083672 0.053368 0.000731 25 C 0.432693 0.000001 -0.000349 -0.000298 0.007517 0.000010 26 C -0.482543 0.000000 0.000006 -0.002876 0.006969 0.000004 27 C -0.261477 0.000000 0.000006 -0.000102 0.000994 -0.000000 28 C -0.027956 -0.000000 -0.000006 0.000033 0.000017 0.000000 29 C 0.095926 -0.000000 -0.000068 0.000535 -0.001741 -0.000001 30 C 0.717562 -0.000002 -0.000003 0.004602 -0.006283 -0.000008 31 C -0.020517 -0.000000 -0.000000 0.000002 0.000006 0.000000 32 H 0.000170 -0.000101 -0.000048 -0.000183 0.000206 -0.070948 33 H 0.002460 -0.000088 -0.000081 -0.002762 -0.000148 -0.053526 34 H 0.013690 -0.022585 0.000783 0.011340 -0.034591 0.003060 35 H -0.000033 -0.004118 0.004429 -0.000350 -0.000527 -0.000214 36 H 0.022817 -0.000281 0.012936 0.022954 0.009515 -0.000858 37 H -0.237384 0.000000 -0.000008 -0.000444 -0.001664 0.000001 38 H 0.046194 0.000000 0.000004 0.000050 0.000299 0.000000 39 H -0.001615 -0.000000 -0.000000 0.000001 0.000001 -0.000000 40 H -0.001101 0.000000 0.000003 -0.000002 0.000003 -0.000000 41 H 0.010837 -0.000000 -0.000034 0.000166 0.000032 0.000002 42 H -0.008978 0.000038 -0.026646 0.002473 -0.003801 0.008651 43 H -0.046138 0.000022 0.008799 0.002026 0.001812 -0.000928 7 8 9 10 11 12 1 S 0.008191 0.044113 0.168240 0.000029 0.000638 0.010697 2 F 0.000256 -0.000225 -0.000003 -0.000000 -0.001410 -0.001514 3 F -0.009094 0.005460 -0.002751 0.000000 -0.000711 0.001128 4 O 0.013201 0.066291 0.003755 -0.000000 -0.004183 0.000500 5 H -0.009283 -0.036104 -0.004764 0.000000 -0.000623 0.006162 6 N -0.033622 -0.006846 -0.000107 -0.000000 0.275578 0.351813 7 N 7.021302 0.080549 0.001437 0.000000 0.201107 0.022912 8 N 0.080549 8.067647 0.004915 0.000000 -0.215572 0.313565 9 N 0.001437 0.004915 7.093665 -0.000000 0.000225 0.003674 10 N 0.000000 0.000000 -0.000000 6.975877 -0.000000 -0.000000 11 C 0.201107 -0.215572 0.000225 -0.000000 5.542479 -0.260891 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0.002828 -0.005450 0.025148 0.021076 -0.000269 0.000731 7 N -0.009171 0.194630 -0.081103 -0.077839 -0.000543 -0.003488 8 N 0.185789 -0.042643 -0.352406 -0.562300 -0.004984 -0.029832 9 N -0.009201 -0.032452 -0.056032 -1.087709 -0.389413 0.603284 10 N 0.000000 -0.000000 0.000017 -0.000049 0.000001 -0.005782 11 C 0.023582 -0.008365 0.026543 0.035988 0.001069 0.001771 12 C -0.046960 0.074774 -0.304917 -0.238106 -0.003001 -0.010143 13 C -0.966102 -0.079339 1.337516 1.637319 0.178934 -0.046197 14 C -0.601006 -5.114895 -3.117955 -5.005786 -0.009531 -2.637478 15 C 0.678943 -5.020827 -4.161000 -4.186534 -0.299606 0.336940 16 C 0.949465 -2.257914 -1.611003 -1.185888 0.115834 -0.199457 17 C 2.169200 -4.706728 -0.534386 -0.228546 0.031235 -0.053780 18 C -1.172170 2.423135 -0.002147 0.009259 -0.002428 0.000366 19 C 16.364206 -10.385480 -0.573327 -0.008865 -0.034574 -0.030356 20 C -10.385480 26.753365 2.171529 1.536079 -0.103954 0.085462 21 C -0.573327 2.171529 11.577179 1.185617 0.491916 0.748320 22 C -0.008865 1.536079 1.185617 23.155381 1.418153 -6.856466 23 C -0.034574 -0.103954 0.491916 1.418153 18.994196 -7.567662 24 C -0.030356 0.085462 0.748320 -6.856466 -7.567662 18.188762 25 C -0.011545 0.028111 -0.049009 -0.242326 -1.248906 1.088809 26 C -0.003147 -0.000315 0.167229 -1.619182 1.212568 -0.460001 27 C -0.000001 -0.001552 0.021824 0.598510 -0.323106 0.099987 28 C 0.000138 0.002304 -0.028727 -0.119660 -0.177271 -0.738811 29 C 0.004785 -0.009344 0.105274 -0.386171 0.231154 0.040083 30 C 0.014802 0.027842 -0.352129 -0.160806 -2.542164 0.356308 31 C -0.000009 -0.000008 -0.002992 0.041331 -0.008604 0.346258 32 H 0.005626 -0.004800 0.001113 0.000675 0.000033 0.000026 33 H -0.005171 0.013307 0.012188 0.001811 -0.002878 0.001945 34 H 0.060607 0.037010 0.028920 0.024960 0.000812 -0.005051 35 H -0.142582 0.185782 -0.002694 -0.004773 0.000048 -0.000470 36 H 0.140119 0.143322 0.258209 0.078879 -0.033737 -0.050162 37 H 0.000516 0.000140 0.009526 0.163869 0.639816 -0.259506 38 H -0.000195 -0.000012 0.000070 -0.070452 -0.056558 -0.001807 39 H 0.000007 -0.000006 0.000244 0.007246 0.013673 0.003918 40 H -0.000193 -0.000320 0.002048 0.004960 0.006100 0.002847 41 H 0.003357 0.004411 -0.004412 -0.026128 -0.003688 0.020431 42 H 0.010904 0.014584 0.170010 0.129146 0.000033 0.026459 43 H -0.028987 -0.117518 -0.136107 -0.090076 0.054106 -0.074339 25 26 27 28 29 30 1 S 0.432693 -0.482543 -0.261477 -0.027956 0.095926 0.717562 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000349 0.000006 0.000006 -0.000006 -0.000068 -0.000003 4 O -0.000298 -0.002876 -0.000102 0.000033 0.000535 0.004602 5 H 0.007517 0.006969 0.000994 0.000017 -0.001741 -0.006283 6 N 0.000010 0.000004 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000006 -0.000019 0.000002 0.000000 0.000005 0.000076 8 N -0.001501 -0.000532 0.000008 0.000004 0.000175 0.001699 9 N -0.432277 -0.230940 -0.054721 0.008772 0.176445 0.508635 10 N 0.042804 0.042075 -0.037065 0.936080 0.033456 0.006101 11 C 0.000017 0.000027 -0.000001 0.000001 0.000001 0.000007 12 C -0.000708 -0.000365 -0.000003 0.000001 0.000124 0.000846 13 C 0.003350 0.002031 -0.002055 -0.000143 -0.001410 -0.023615 14 C -0.229069 -0.164289 0.036906 -0.013226 0.060611 0.064506 15 C 0.021701 0.018699 0.004831 -0.000660 0.010113 0.006320 16 C -0.022267 -0.002059 0.001013 -0.000249 0.003852 -0.002981 17 C -0.006351 -0.000841 0.000071 -0.000107 0.000711 -0.001949 18 C 0.002276 0.000516 0.000026 0.000086 -0.000327 0.000626 19 C -0.011545 -0.003147 -0.000001 0.000138 0.004785 0.014802 20 C 0.028111 -0.000315 -0.001552 0.002304 -0.009344 0.027842 21 C -0.049009 0.167229 0.021824 -0.028727 0.105274 -0.352129 22 C -0.242326 -1.619182 0.598510 -0.119660 -0.386171 -0.160806 23 C -1.248906 1.212568 -0.323106 -0.177271 0.231154 -2.542164 24 C 1.088809 -0.460001 0.099987 -0.738811 0.040083 0.356308 25 C 9.789731 1.222883 -2.383682 0.561800 -1.945804 0.605929 26 C 1.222883 9.254468 -0.378171 0.695418 -0.721352 -0.853277 27 C -2.383682 -0.378171 11.272746 -1.083846 -1.996969 -0.449724 28 C 0.561800 0.695418 -1.083846 15.824426 0.262025 -0.116601 29 C -1.945804 -0.721352 -1.996969 0.262025 11.469638 -0.878752 30 C 0.605929 -0.853277 -0.449724 -0.116601 -0.878752 9.350934 31 C -2.043875 -1.631248 1.320824 -12.069857 -0.381077 -0.349312 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000211 -0.000008 0.000001 -0.000001 -0.000010 0.000031 34 H -0.001123 -0.000381 -0.000068 0.000015 0.000084 0.000512 35 H 0.000029 0.000003 0.000001 0.000000 -0.000009 -0.000022 36 H 0.058681 0.007818 0.005535 -0.001012 -0.035600 -0.026602 37 H -0.086152 -0.004014 0.038077 0.001642 -0.001666 -0.069697 38 H -0.029810 0.500916 0.006403 -0.009858 -0.041360 0.008543 39 H 0.063387 -0.029176 0.274318 0.000428 0.073164 0.013998 40 H 0.051245 0.029057 0.059064 -0.034108 0.287726 -0.022449 41 H -0.095180 -0.016364 -0.038529 -0.037233 0.069683 0.434506 42 H 0.000403 0.001079 -0.000208 -0.000001 -0.000519 -0.001507 43 H -0.003669 -0.000816 0.000376 -0.000299 0.000220 -0.004309 31 32 33 34 35 36 1 S -0.020517 0.000170 0.002460 0.013690 -0.000033 0.022817 2 F -0.000000 -0.000101 -0.000088 -0.022585 -0.004118 -0.000281 3 F -0.000000 -0.000048 -0.000081 0.000783 0.004429 0.012936 4 O 0.000002 -0.000183 -0.002762 0.011340 -0.000350 0.022954 5 H 0.000006 0.000206 -0.000148 -0.034591 -0.000527 0.009515 6 N 0.000000 -0.070948 -0.053526 0.003060 -0.000214 -0.000858 7 N 0.000000 -0.076155 0.009651 0.001270 0.002271 -0.002524 8 N -0.000000 0.013718 -0.087184 0.015384 -0.000302 -0.002535 9 N -0.003673 -0.000000 -0.000332 0.001261 0.000061 -0.064823 10 N -0.758017 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.439291 0.025078 0.010079 0.000364 0.001035 12 C 0.000000 0.019983 0.424518 -0.018328 0.000466 -0.002633 13 C 0.000085 0.010672 -0.008383 -0.069111 -0.003371 -0.030873 14 C -0.000476 -0.004593 0.012029 -0.074686 -0.015754 -0.203513 15 C -0.000244 0.001151 0.023252 -0.161527 -0.017131 -0.072425 16 C 0.000037 0.000614 -0.014847 0.437896 -0.096666 -0.043192 17 C 0.000002 -0.006594 -0.014656 0.048904 -0.270148 -0.027540 18 C 0.000000 -0.004188 0.001838 -0.071031 0.574180 0.011267 19 C -0.000009 0.005626 -0.005171 0.060607 -0.142582 0.140119 20 C -0.000008 -0.004800 0.013307 0.037010 0.185782 0.143322 21 C -0.002992 0.001113 0.012188 0.028920 -0.002694 0.258209 22 C 0.041331 0.000675 0.001811 0.024960 -0.004773 0.078879 23 C -0.008604 0.000033 -0.002878 0.000812 0.000048 -0.033737 24 C 0.346258 0.000026 0.001945 -0.005051 -0.000470 -0.050162 25 C -2.043875 0.000001 0.000211 -0.001123 0.000029 0.058681 26 C -1.631248 0.000000 -0.000008 -0.000381 0.000003 0.007818 27 C 1.320824 -0.000000 0.000001 -0.000068 0.000001 0.005535 28 C -12.069857 0.000000 -0.000001 0.000015 0.000000 -0.001012 29 C -0.381077 0.000000 -0.000010 0.000084 -0.000009 -0.035600 30 C -0.349312 0.000002 0.000031 0.000512 -0.000022 -0.026602 31 C 23.487100 0.000000 0.000000 0.000001 -0.000000 -0.000896 32 H 0.000000 0.472304 0.000384 -0.000444 -0.000230 0.000222 33 H 0.000000 0.000384 0.462255 -0.003425 0.000020 -0.000341 34 H 0.000001 -0.000444 -0.003425 0.561620 -0.001663 -0.007466 35 H -0.000000 -0.000230 0.000020 -0.001663 0.567335 -0.000042 36 H -0.000896 0.000222 -0.000341 -0.007466 -0.000042 0.569083 37 H 0.004303 -0.000000 -0.000228 0.000434 -0.000002 0.000563 38 H 0.035981 0.000000 0.000019 -0.000048 0.000000 -0.000235 39 H -0.127982 -0.000000 -0.000000 -0.000000 -0.000000 0.000015 40 H -0.092909 -0.000000 -0.000000 -0.000002 0.000000 0.000909 41 H 0.038184 0.000000 0.000006 0.000042 -0.000018 -0.011040 42 H 0.000016 -0.000849 0.002115 0.007266 -0.001062 -0.029662 43 H -0.000004 0.000567 -0.008829 -0.003210 0.000255 -0.000947 37 38 39 40 41 42 1 S -0.237384 0.046194 -0.001615 -0.001101 0.010837 -0.008978 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000038 3 F -0.000008 0.000004 -0.000000 0.000003 -0.000034 -0.026646 4 O -0.000444 0.000050 0.000001 -0.000002 0.000166 0.002473 5 H -0.001664 0.000299 0.000001 0.000003 0.000032 -0.003801 6 N 0.000001 0.000000 -0.000000 -0.000000 0.000002 0.008651 7 N 0.000025 -0.000004 0.000000 0.000000 -0.000008 0.010017 8 N 0.000220 -0.000042 0.000001 -0.000002 0.000115 -0.054405 9 N -0.009162 0.003723 -0.000088 -0.000714 0.010795 -0.006806 10 N 0.000010 -0.000479 0.001628 0.001555 -0.000678 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 0.003177 12 C -0.000005 -0.000019 0.000000 -0.000000 0.000001 -0.014897 13 C -0.006039 0.001620 -0.000046 0.000086 -0.000496 0.275166 14 C 0.008589 -0.006398 0.000525 0.000878 -0.010381 -0.063314 15 C -0.007246 0.000023 0.000016 0.000317 -0.006441 -0.139192 16 C 0.005004 -0.000742 0.000014 0.000041 -0.001263 -0.009907 17 C 0.001022 -0.000121 0.000002 0.000019 -0.000867 0.013063 18 C -0.000097 0.000014 -0.000001 -0.000020 0.000288 -0.004449 19 C 0.000516 -0.000195 0.000007 -0.000193 0.003357 0.010904 20 C 0.000140 -0.000012 -0.000006 -0.000320 0.004411 0.014584 21 C 0.009526 0.000070 0.000244 0.002048 -0.004412 0.170010 22 C 0.163869 -0.070452 0.007246 0.004960 -0.026128 0.129146 23 C 0.639816 -0.056558 0.013673 0.006100 -0.003688 0.000033 24 C -0.259506 -0.001807 0.003918 0.002847 0.020431 0.026459 25 C -0.086152 -0.029810 0.063387 0.051245 -0.095180 0.000403 26 C -0.004014 0.500916 -0.029176 0.029057 -0.016364 0.001079 27 C 0.038077 0.006403 0.274318 0.059064 -0.038529 -0.000208 28 C 0.001642 -0.009858 0.000428 -0.034108 -0.037233 -0.000001 29 C -0.001666 -0.041360 0.073164 0.287726 0.069683 -0.000519 30 C -0.069697 0.008543 0.013998 -0.022449 0.434506 -0.001507 31 C 0.004303 0.035981 -0.127982 -0.092909 0.038184 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000849 33 H -0.000228 0.000019 -0.000000 -0.000000 0.000006 0.002115 34 H 0.000434 -0.000048 -0.000000 -0.000002 0.000042 0.007266 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.001062 36 H 0.000563 -0.000235 0.000015 0.000909 -0.011040 -0.029662 37 H 0.437986 -0.032624 0.005094 -0.000471 0.002267 0.000106 38 H -0.032624 0.574439 -0.034730 0.003911 -0.007479 -0.000022 39 H 0.005094 -0.034730 0.492705 -0.004006 0.003673 -0.000001 40 H -0.000471 0.003911 -0.004006 0.491972 -0.027407 -0.000025 41 H 0.002267 -0.007479 0.003673 -0.027407 0.501856 0.000622 42 H 0.000106 -0.000022 -0.000001 -0.000025 0.000622 0.479130 43 H -0.000159 0.000236 -0.000006 0.000054 -0.000964 -0.035725 43 1 S -0.046138 2 F 0.000022 3 F 0.008799 4 O 0.002026 5 H 0.001812 6 N -0.000928 7 N -0.010048 8 N -0.000687 9 N 0.004231 10 N 0.000000 11 C -0.006299 12 C 0.003654 13 C 0.521091 14 C 0.123006 15 C -0.011390 16 C 0.051369 17 C 0.029911 18 C -0.006604 19 C -0.028987 20 C -0.117518 21 C -0.136107 22 C -0.090076 23 C 0.054106 24 C -0.074339 25 C -0.003669 26 C -0.000816 27 C 0.000376 28 C -0.000299 29 C 0.000220 30 C -0.004309 31 C -0.000004 32 H 0.000567 33 H -0.008829 34 H -0.003210 35 H 0.000255 36 H -0.000947 37 H -0.000159 38 H 0.000236 39 H -0.000006 40 H 0.000054 41 H -0.000964 42 H -0.035725 43 H 0.510385 Mulliken charges: 1 1 S -0.447165 2 F -0.179214 3 F -0.118546 4 O -0.170933 5 H 0.253850 6 N -0.221096 7 N -0.147941 8 N 0.139033 9 N 0.275253 10 N -0.237573 11 C -0.110857 12 C 0.015376 13 C -0.654238 14 C 0.783959 15 C 1.365211 16 C -0.074570 17 C -0.611203 18 C -0.008821 19 C -0.378078 20 C -1.013511 21 C -0.426763 22 C 0.190450 23 C 0.737694 24 C -0.976869 25 C 0.852306 26 C -0.559849 27 C -0.730245 28 C 2.166441 29 C -0.523613 30 C -0.262195 31 C -1.782429 32 H 0.202372 33 H 0.209780 34 H 0.208788 35 H 0.226934 36 H 0.305054 37 H 0.397333 38 H 0.110548 39 H 0.243602 40 H 0.240932 41 H 0.187337 42 H 0.247521 43 H 0.275936 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.447165 2 F -0.179214 3 F -0.118546 4 O 0.082917 6 N -0.221096 7 N -0.147941 8 N 0.139033 9 N 0.275253 10 N -0.237573 11 C 0.091515 12 C 0.225157 13 C -0.130781 14 C 0.783959 15 C 1.365211 16 C 0.134218 17 C -0.611203 18 C 0.218113 19 C -0.378078 20 C -1.013511 21 C -0.121709 22 C 0.190450 23 C 1.135026 24 C -0.976869 25 C 0.852306 26 C -0.449301 27 C -0.486642 28 C 2.166441 29 C -0.282681 30 C -0.074859 31 C -1.782429 Electronic spatial extent (au): = 102142.8993 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6065 Y= -11.9138 Z= 9.0952 Tot= 15.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.4607 YY= -366.1105 ZZ= -160.7787 XY= -11.5715 XZ= 44.7598 YZ= -31.2240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 49.9893 YY= -127.6605 ZZ= 77.6712 XY= -11.5715 XZ= 44.7598 YZ= -31.2240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1188.9904 YYY= -6397.6303 ZZZ= -5108.7526 XYY= -619.3350 XXY= -1450.1122 XXZ= -1169.6156 XZZ= 127.5036 YZZ= -2277.0487 YYZ= -2163.8568 XYZ= 210.7770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8118.6549 YYYY= -90917.7494 ZZZZ= -113337.5926 XXXY= -8598.7428 XXXZ= -5536.5380 YYYX= -11647.4610 YYYZ= -40687.2059 ZZZX= -373.9694 ZZZY= -52769.9888 XXYY= -12987.9850 XXZZ= -12659.7255 YYZZ= -36791.3293 XXYZ= -9244.1434 YYXZ= -1174.0978 ZZXY= 220.8736 N-N= 2.787754872508D+03 E-N=-9.687571889347D+03 KE= 1.749268651849D+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 -0.002025788 0.001734035 0.006499016 2 9 -0.002844278 -0.003988825 -0.004454997 3 9 0.004090842 0.004038547 0.003950425 4 8 0.000717865 0.001544421 -0.000209598 5 1 0.000254666 -0.000302456 0.000309515 6 7 0.000377189 0.001964170 -0.002338488 7 7 0.000011902 -0.002317319 -0.000396664 8 7 -0.000371248 -0.002543321 -0.002106173 9 7 -0.000782103 -0.000439530 0.004200924 10 7 -0.000330197 0.000525313 0.001244944 11 6 0.001266707 0.002259273 -0.004213446 12 6 -0.001833112 0.000239774 0.006633577 13 6 0.001474464 0.000843134 0.004753735 14 6 -0.003708008 -0.005511290 -0.003131118 15 6 0.003853335 0.000366277 0.003882419 16 6 0.000259606 -0.001847489 -0.002137207 17 6 0.002143883 0.004952457 0.005206374 18 6 -0.002074501 -0.008721082 -0.000435176 19 6 0.004388960 0.019038483 0.004017644 20 6 -0.009356252 -0.012006420 -0.010016689 21 6 -0.000252889 -0.000609498 0.003587093 22 6 0.000736926 -0.003349086 -0.002962997 23 6 0.002530996 -0.005474924 -0.009344556 24 6 0.000065377 0.009141361 -0.001330279 25 6 -0.000394201 0.000304687 0.001055581 26 6 0.000630572 -0.002437298 -0.000639387 27 6 -0.000264165 -0.000894369 0.002039250 28 6 0.000456215 -0.000994905 -0.001438619 29 6 -0.000331867 0.002731179 -0.000039037 30 6 0.000013982 0.000701862 -0.000395268 31 6 0.000518961 -0.000692147 -0.001970710 32 1 0.000046034 -0.000062413 0.000113905 33 1 0.000198677 0.000704179 0.000236789 34 1 -0.000363337 0.000466468 0.001426002 35 1 0.000597474 -0.000251698 -0.000550328 36 1 0.000313545 0.000093562 0.000119367 37 1 0.000395504 0.000104085 -0.000323882 38 1 -0.000425917 0.000962968 0.000334526 39 1 0.000180682 0.000110561 -0.001032065 40 1 0.000193012 -0.000668173 -0.000536676 41 1 -0.000359509 0.000113382 0.001003000 42 1 0.000196052 -0.000265118 0.000171505 43 1 -0.000196055 0.000437183 -0.000782228 ------------------------------------------------------------------- Cartesian Forces: Max 0.019038483 RMS 0.003442801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011481107 RMS 0.001785962 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01003 0.01075 0.01090 Eigenvalues --- 0.01338 0.01364 0.01433 0.01504 0.01615 Eigenvalues --- 0.01690 0.01690 0.01754 0.01775 0.01907 Eigenvalues --- 0.01979 0.02050 0.02055 0.02115 0.02122 Eigenvalues --- 0.02123 0.02156 0.02158 0.02166 0.02168 Eigenvalues --- 0.02189 0.02192 0.02202 0.02218 0.02271 Eigenvalues --- 0.02286 0.02286 0.02316 0.02412 0.02464 Eigenvalues --- 0.02478 0.02514 0.04190 0.05466 0.05645 Eigenvalues --- 0.06883 0.07544 0.09541 0.12903 0.15955 Eigenvalues --- 0.15969 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16993 0.17694 0.22000 0.22000 0.22057 Eigenvalues --- 0.22965 0.23134 0.23327 0.23488 0.23650 Eigenvalues --- 0.23972 0.24000 0.24949 0.24961 0.24978 Eigenvalues --- 0.24979 0.24989 0.24994 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25573 0.26522 0.26989 Eigenvalues --- 0.34336 0.34420 0.34584 0.35091 0.35158 Eigenvalues --- 0.35212 0.35505 0.35538 0.35549 0.35638 Eigenvalues --- 0.35683 0.35724 0.36013 0.36028 0.36128 Eigenvalues --- 0.38695 0.40973 0.41463 0.41752 0.42148 Eigenvalues --- 0.42564 0.43815 0.43977 0.45155 0.45157 Eigenvalues --- 0.46047 0.46172 0.46420 0.46872 0.47866 Eigenvalues --- 0.48187 0.49471 0.50243 0.50429 0.51976 Eigenvalues --- 0.52770 0.53880 0.53880 0.54194 0.55331 Eigenvalues --- 0.58178 0.61877 1.30724 RFO step: Lambda=-2.62329288D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04743510 RMS(Int)= 0.00106202 Iteration 2 RMS(Cart)= 0.00163409 RMS(Int)= 0.00002950 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00002948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00202 0.00000 -0.00749 -0.00749 3.38014 R2 3.22244 -0.00782 0.00000 -0.02212 -0.02213 3.20030 R3 2.56141 0.00654 0.00000 0.01208 0.01208 2.57349 R4 2.59435 0.00694 0.00000 0.01369 0.01369 2.60804 R5 1.82556 -0.00023 0.00000 -0.00042 -0.00042 1.82513 R6 2.69239 -0.00138 0.00000 -0.00329 -0.00329 2.68910 R7 2.57700 0.00023 0.00000 0.00088 0.00088 2.57788 R8 2.48990 0.00495 0.00000 0.00806 0.00806 2.49796 R9 2.57499 0.00158 0.00000 0.00258 0.00258 2.57757 R10 2.49371 0.00029 0.00000 0.00053 0.00053 2.49424 R11 2.55979 -0.00349 0.00000 -0.00671 -0.00671 2.55308 R12 2.73367 0.00179 0.00000 0.00460 0.00460 2.73826 R13 2.53329 0.00165 0.00000 0.00294 0.00294 2.53624 R14 2.54204 -0.00510 0.00000 -0.00901 -0.00900 2.53304 R15 2.18375 0.00139 0.00000 0.00106 0.00106 2.18481 R16 2.04061 -0.00012 0.00000 -0.00032 -0.00032 2.04029 R17 2.03882 -0.00050 0.00000 -0.00137 -0.00137 2.03745 R18 2.94403 0.00090 0.00000 0.00331 0.00331 2.94734 R19 2.05332 -0.00018 0.00000 -0.00050 -0.00050 2.05282 R20 2.06356 -0.00086 0.00000 -0.00245 -0.00245 2.06111 R21 2.97774 0.00006 0.00000 0.00023 0.00023 2.97797 R22 2.80067 0.00019 0.00000 0.00056 0.00056 2.80123 R23 2.64700 -0.00129 0.00000 -0.00324 -0.00329 2.64371 R24 2.63931 0.00164 0.00000 0.00368 0.00369 2.64299 R25 2.62107 -0.00094 0.00000 -0.00247 -0.00252 2.61855 R26 2.04515 -0.00055 0.00000 -0.00154 -0.00154 2.04361 R27 2.63921 0.00055 0.00000 0.00106 0.00106 2.64027 R28 2.59432 0.00764 0.00000 0.01545 0.01550 2.60982 R29 2.05420 -0.00017 0.00000 -0.00049 -0.00049 2.05371 R30 2.57028 0.00262 0.00000 0.00540 0.00544 2.57573 R31 2.61740 -0.00395 0.00000 -0.00815 -0.00815 2.60926 R32 2.04651 0.00011 0.00000 0.00030 0.00030 2.04681 R33 2.64155 0.00598 0.00000 0.01290 0.01290 2.65446 R34 2.04038 -0.00033 0.00000 -0.00090 -0.00090 2.03947 R35 2.78828 -0.00039 0.00000 -0.00110 -0.00110 2.78718 R36 2.65118 0.00031 0.00000 0.00068 0.00068 2.65186 R37 2.65174 0.00090 0.00000 0.00197 0.00196 2.65371 R38 2.62092 -0.00051 0.00000 -0.00103 -0.00103 2.61989 R39 2.04862 -0.00106 0.00000 -0.00295 -0.00295 2.04567 R40 2.65020 0.00045 0.00000 0.00102 0.00102 2.65121 R41 2.04793 -0.00088 0.00000 -0.00246 -0.00246 2.04547 R42 2.65071 0.00064 0.00000 0.00140 0.00140 2.65211 R43 2.70252 -0.00076 0.00000 -0.00185 -0.00185 2.70067 R44 2.62073 -0.00113 0.00000 -0.00235 -0.00235 2.61838 R45 2.04811 -0.00076 0.00000 -0.00211 -0.00211 2.04599 R46 2.04580 -0.00073 0.00000 -0.00203 -0.00203 2.04377 A1 1.54841 -0.00073 0.00000 -0.00331 -0.00336 1.54505 A2 1.91707 0.00061 0.00000 0.00376 0.00376 1.92083 A3 1.79240 0.00162 0.00000 0.00873 0.00873 1.80112 A4 1.78857 0.00258 0.00000 0.00962 0.00962 1.79819 A5 1.90663 -0.00009 0.00000 -0.00132 -0.00132 1.90531 A6 2.11008 0.00139 0.00000 0.00602 0.00602 2.11609 A7 2.26629 -0.00130 0.00000 -0.00461 -0.00462 2.26168 A8 1.97121 -0.00217 0.00000 -0.00847 -0.00847 1.96274 A9 2.00931 -0.00314 0.00000 -0.01281 -0.01280 1.99651 A10 2.15094 0.00155 0.00000 0.00630 0.00630 2.15723 A11 2.12291 0.00159 0.00000 0.00652 0.00652 2.12943 A12 1.92786 -0.00098 0.00000 -0.00421 -0.00422 1.92364 A13 2.21064 0.00102 0.00000 0.00539 0.00539 2.21603 A14 2.14468 -0.00004 0.00000 -0.00117 -0.00117 2.14351 A15 1.97745 -0.00150 0.00000 -0.00706 -0.00706 1.97039 A16 1.87540 0.00050 0.00000 0.00205 0.00206 1.87746 A17 1.90493 0.00019 0.00000 -0.00108 -0.00108 1.90385 A18 1.92341 0.00047 0.00000 0.00290 0.00290 1.92631 A19 1.87685 0.00066 0.00000 0.00351 0.00350 1.88034 A20 1.90503 -0.00030 0.00000 -0.00025 -0.00026 1.90477 A21 1.82617 0.00005 0.00000 0.00158 0.00158 1.82775 A22 1.94565 0.00025 0.00000 0.00865 0.00864 1.95429 A23 1.94158 0.00063 0.00000 0.00520 0.00519 1.94677 A24 1.93866 0.00056 0.00000 0.00137 0.00131 1.93998 A25 1.94179 -0.00149 0.00000 -0.01460 -0.01461 1.92718 A26 1.87138 -0.00001 0.00000 -0.00216 -0.00221 1.86917 A27 2.09670 -0.00171 0.00000 -0.00612 -0.00612 2.09058 A28 2.12502 0.00287 0.00000 0.01197 0.01197 2.13699 A29 2.06004 -0.00116 0.00000 -0.00546 -0.00549 2.05455 A30 2.08645 -0.00119 0.00000 -0.00760 -0.00774 2.07871 A31 2.13706 -0.00026 0.00000 -0.00092 -0.00095 2.13611 A32 2.05723 0.00148 0.00000 0.00990 0.00988 2.06711 A33 2.06522 -0.00181 0.00000 -0.00598 -0.00605 2.05917 A34 2.08791 0.00010 0.00000 0.00155 0.00149 2.08940 A35 2.12863 0.00175 0.00000 0.00555 0.00545 2.13408 A36 2.03718 0.00423 0.00000 0.01944 0.01942 2.05660 A37 2.08838 -0.00233 0.00000 -0.01035 -0.01050 2.07788 A38 2.15529 -0.00185 0.00000 -0.00740 -0.00754 2.14776 A39 2.14444 -0.01148 0.00000 -0.04360 -0.04341 2.10103 A40 2.07028 -0.00304 0.00000 -0.01229 -0.01235 2.05793 A41 2.10592 -0.00480 0.00000 -0.01929 -0.01934 2.08658 A42 2.10567 0.00787 0.00000 0.03202 0.03209 2.13775 A43 2.24000 -0.00018 0.00000 -0.00082 -0.00083 2.23917 A44 2.04314 0.00011 0.00000 0.00053 0.00052 2.04366 A45 2.00005 0.00007 0.00000 0.00031 0.00030 2.00034 A46 1.95694 0.00214 0.00000 0.00846 0.00845 1.96539 A47 2.19389 -0.00032 0.00000 -0.00130 -0.00130 2.19259 A48 2.13142 -0.00183 0.00000 -0.00733 -0.00733 2.12409 A49 1.95083 0.00137 0.00000 0.00580 0.00577 1.95661 A50 2.09741 -0.00096 0.00000 -0.00463 -0.00462 2.09279 A51 2.23482 -0.00041 0.00000 -0.00120 -0.00118 2.23364 A52 1.99727 -0.00061 0.00000 -0.00246 -0.00248 1.99479 A53 2.09582 0.00157 0.00000 0.00631 0.00631 2.10213 A54 2.18998 -0.00096 0.00000 -0.00372 -0.00373 2.18625 A55 2.12461 -0.00183 0.00000 -0.00735 -0.00735 2.11726 A56 2.08679 0.00052 0.00000 0.00195 0.00195 2.08874 A57 2.07179 0.00131 0.00000 0.00540 0.00540 2.07719 A58 2.11030 -0.00079 0.00000 -0.00324 -0.00324 2.10706 A59 2.10506 0.00067 0.00000 0.00330 0.00330 2.10836 A60 2.06777 0.00013 0.00000 -0.00003 -0.00003 2.06773 A61 2.09387 -0.00081 0.00000 -0.00326 -0.00326 2.09061 A62 2.09918 -0.00019 0.00000 -0.00201 -0.00201 2.09717 A63 2.09013 0.00100 0.00000 0.00527 0.00527 2.09541 A64 2.08640 0.00179 0.00000 0.00739 0.00739 2.09380 A65 2.09661 -0.00069 0.00000 -0.00290 -0.00290 2.09371 A66 2.10017 -0.00110 0.00000 -0.00450 -0.00450 2.09567 A67 2.09609 -0.00118 0.00000 -0.00504 -0.00504 2.09105 A68 2.08920 0.00104 0.00000 0.00532 0.00532 2.09452 A69 2.09790 0.00014 0.00000 -0.00027 -0.00027 2.09762 A70 2.10791 -0.00032 0.00000 -0.00124 -0.00124 2.10667 A71 2.07803 0.00095 0.00000 0.00548 0.00548 2.08351 A72 2.09724 -0.00063 0.00000 -0.00424 -0.00424 2.09300 A73 3.13997 0.00012 0.00000 0.00637 0.00637 3.14634 A74 3.14122 0.00002 0.00000 0.00088 0.00088 3.14210 D1 -0.00665 -0.00017 0.00000 -0.01090 -0.01091 -0.01757 D2 3.08902 -0.00029 0.00000 -0.01514 -0.01518 3.07385 D3 -0.00192 0.00022 0.00000 0.01302 0.01298 0.01106 D4 3.12453 0.00024 0.00000 0.01109 0.01105 3.13559 D5 -2.82711 -0.00092 0.00000 -0.01736 -0.01737 -2.84448 D6 -0.73024 -0.00009 0.00000 -0.01017 -0.01018 -0.74043 D7 1.35762 0.00050 0.00000 -0.00360 -0.00358 1.35405 D8 0.00358 -0.00011 0.00000 -0.00379 -0.00377 -0.00019 D9 3.13782 -0.00007 0.00000 -0.00256 -0.00256 3.13526 D10 -0.00431 0.00006 0.00000 0.00238 0.00239 -0.00192 D11 3.13431 0.00022 0.00000 0.00836 0.00837 -3.14050 D12 -0.00145 -0.00006 0.00000 -0.00175 -0.00176 -0.00321 D13 -3.12404 -0.00012 0.00000 -0.00622 -0.00624 -3.13029 D14 -0.00134 0.00010 0.00000 0.00348 0.00346 0.00212 D15 -3.13572 0.00006 0.00000 0.00228 0.00228 -3.13344 D16 0.00384 -0.00001 0.00000 -0.00049 -0.00049 0.00335 D17 -3.13492 -0.00017 0.00000 -0.00621 -0.00619 -3.14111 D18 3.12419 0.00010 0.00000 0.00466 0.00464 3.12884 D19 -0.01456 -0.00005 0.00000 -0.00106 -0.00106 -0.01562 D20 1.77699 -0.00002 0.00000 -0.00144 -0.00145 1.77555 D21 -0.35188 0.00000 0.00000 -0.00204 -0.00204 -0.35392 D22 -2.41554 -0.00002 0.00000 -0.00232 -0.00231 -2.41785 D23 -1.34123 -0.00012 0.00000 -0.00702 -0.00702 -1.34825 D24 2.81308 -0.00010 0.00000 -0.00762 -0.00762 2.80546 D25 0.74942 -0.00013 0.00000 -0.00789 -0.00789 0.74154 D26 0.01379 0.00008 0.00000 0.00565 0.00561 0.01940 D27 -3.08378 0.00016 0.00000 0.00955 0.00952 -3.07425 D28 -0.01566 0.00012 0.00000 0.00464 0.00461 -0.01105 D29 3.14153 -0.00002 0.00000 -0.00407 -0.00413 3.13740 D30 1.13690 0.00019 0.00000 0.01310 0.01309 1.14999 D31 -0.96463 -0.00043 0.00000 0.00108 0.00109 -0.96354 D32 -3.04798 0.00019 0.00000 0.01255 0.01255 -3.03543 D33 -3.04444 0.00014 0.00000 0.01301 0.01300 -3.03144 D34 1.13722 -0.00048 0.00000 0.00100 0.00100 1.13822 D35 -0.94613 0.00014 0.00000 0.01247 0.01246 -0.93367 D36 -0.96972 0.00043 0.00000 0.01643 0.01643 -0.95329 D37 -3.07125 -0.00019 0.00000 0.00442 0.00443 -3.06682 D38 1.12858 0.00044 0.00000 0.01589 0.01589 1.14448 D39 -0.07917 0.00057 0.00000 0.08422 0.08423 0.00506 D40 3.12088 0.00045 0.00000 0.07642 0.07640 -3.08590 D41 1.95008 0.00114 0.00000 0.09245 0.09248 2.04256 D42 -1.13305 0.00102 0.00000 0.08465 0.08465 -1.04840 D43 -2.20813 -0.00036 0.00000 0.07393 0.07393 -2.13419 D44 0.99193 -0.00048 0.00000 0.06612 0.06610 1.05803 D45 0.13922 -0.00047 0.00000 -0.01356 -0.01357 0.12565 D46 -2.99998 -0.00060 0.00000 -0.02096 -0.02096 -3.02095 D47 -1.88944 0.00000 0.00000 -0.00965 -0.00962 -1.89907 D48 1.25453 -0.00013 0.00000 -0.01704 -0.01702 1.23752 D49 2.27072 0.00022 0.00000 -0.00112 -0.00115 2.26958 D50 -0.86848 0.00009 0.00000 -0.00852 -0.00854 -0.87702 D51 -3.11096 -0.00021 0.00000 -0.01062 -0.01059 -3.12156 D52 -0.04621 0.00035 0.00000 0.01145 0.01144 -0.03477 D53 -0.02569 0.00003 0.00000 -0.00252 -0.00254 -0.02823 D54 3.03907 0.00059 0.00000 0.01955 0.01949 3.05856 D55 0.06885 -0.00007 0.00000 -0.00196 -0.00197 0.06688 D56 -3.12760 0.00018 0.00000 0.00651 0.00650 -3.12110 D57 -3.01546 -0.00017 0.00000 -0.00957 -0.00961 -3.02507 D58 0.07127 0.00009 0.00000 -0.00110 -0.00114 0.07013 D59 -3.13631 -0.00039 0.00000 -0.01634 -0.01626 3.13061 D60 -0.05230 0.00024 0.00000 0.00620 0.00622 -0.04609 D61 0.07863 -0.00085 0.00000 -0.03697 -0.03698 0.04164 D62 -3.12055 -0.00023 0.00000 -0.01444 -0.01450 -3.13505 D63 -3.11707 0.00059 0.00000 0.01955 0.01959 -3.09749 D64 0.09539 -0.00014 0.00000 -0.00585 -0.00582 0.08956 D65 0.08283 0.00002 0.00000 -0.00303 -0.00303 0.07980 D66 -2.98789 -0.00071 0.00000 -0.02844 -0.02844 -3.01633 D67 -0.03648 -0.00006 0.00000 -0.00153 -0.00153 -0.03801 D68 3.03126 0.00069 0.00000 0.02487 0.02491 3.05617 D69 3.04528 0.00040 0.00000 0.01265 0.01260 3.05788 D70 -0.04033 0.00008 0.00000 0.00374 0.00373 -0.03659 D71 0.05450 -0.00013 0.00000 -0.00486 -0.00487 0.04964 D72 -3.13732 -0.00017 0.00000 -0.00909 -0.00909 3.13678 D73 -3.08943 -0.00001 0.00000 0.00238 0.00237 -3.08705 D74 0.00194 -0.00004 0.00000 -0.00185 -0.00185 0.00009 D75 0.01030 -0.00021 0.00000 -0.01305 -0.01306 -0.00276 D76 3.13531 -0.00003 0.00000 -0.00368 -0.00373 3.13159 D77 -3.11467 -0.00023 0.00000 -0.01091 -0.01091 -3.12558 D78 0.01034 -0.00005 0.00000 -0.00155 -0.00158 0.00877 D79 -3.00738 0.00005 0.00000 0.00237 0.00238 -3.00500 D80 0.13347 0.00004 0.00000 0.00190 0.00191 0.13538 D81 0.15165 -0.00012 0.00000 -0.00739 -0.00740 0.14425 D82 -2.99069 -0.00012 0.00000 -0.00786 -0.00787 -2.99856 D83 -3.13750 -0.00007 0.00000 -0.00286 -0.00286 -3.14036 D84 0.01625 -0.00012 0.00000 -0.00520 -0.00520 0.01105 D85 0.00484 -0.00006 0.00000 -0.00240 -0.00239 0.00244 D86 -3.12460 -0.00011 0.00000 -0.00473 -0.00473 -3.12933 D87 3.13639 0.00007 0.00000 0.00324 0.00324 3.13964 D88 -0.00378 0.00009 0.00000 0.00380 0.00380 0.00003 D89 -0.00592 0.00006 0.00000 0.00278 0.00278 -0.00314 D90 3.13709 0.00008 0.00000 0.00334 0.00334 3.14043 D91 -0.00059 0.00001 0.00000 0.00026 0.00026 -0.00034 D92 -3.13873 -0.00001 0.00000 -0.00035 -0.00034 -3.13908 D93 3.12910 0.00006 0.00000 0.00257 0.00257 3.13167 D94 -0.00904 0.00005 0.00000 0.00196 0.00196 -0.00708 D95 -0.00265 0.00004 0.00000 0.00153 0.00153 -0.00112 D96 3.14077 0.00001 0.00000 0.00030 0.00030 3.14107 D97 3.13550 0.00005 0.00000 0.00212 0.00212 3.13762 D98 -0.00426 0.00002 0.00000 0.00089 0.00089 -0.00337 D99 0.00157 -0.00003 0.00000 -0.00114 -0.00114 0.00043 D100 -3.14000 -0.00004 0.00000 -0.00191 -0.00190 3.14129 D101 3.14133 0.00000 0.00000 0.00009 0.00009 3.14142 D102 -0.00024 -0.00002 0.00000 -0.00067 -0.00067 -0.00091 D103 0.00276 -0.00003 0.00000 -0.00105 -0.00104 0.00172 D104 -3.14027 -0.00004 0.00000 -0.00160 -0.00160 3.14132 D105 -3.13885 -0.00001 0.00000 -0.00028 -0.00028 -3.13913 D106 0.00130 -0.00002 0.00000 -0.00084 -0.00083 0.00047 Item Value Threshold Converged? Maximum Force 0.011481 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.233125 0.001800 NO RMS Displacement 0.047858 0.001200 NO Predicted change in Energy=-1.384406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.091868 5.334700 7.711292 2 9 0 -0.403205 7.451135 1.419041 3 9 0 3.006529 10.183379 4.694012 4 8 0 2.640510 5.921703 5.023177 5 1 0 1.700117 5.734081 4.908010 6 7 0 5.283986 6.065828 1.681634 7 7 0 4.982022 8.122357 2.558957 8 7 0 4.762025 7.165093 3.505385 9 7 0 1.835173 7.723746 8.747172 10 7 0 0.004493 9.135695 16.003414 11 6 0 5.292235 7.416132 1.487911 12 6 0 4.946756 5.945571 2.954088 13 6 0 4.374668 7.518696 4.856161 14 6 0 2.849657 7.325913 5.120224 15 6 0 1.985598 8.124586 4.071938 16 6 0 1.138975 7.433434 3.198605 17 6 0 0.403662 8.147903 2.266430 18 6 0 0.435775 9.543196 2.201535 19 6 0 1.306917 10.207949 3.042093 20 6 0 2.070687 9.513599 3.932231 21 6 0 2.488529 7.838440 6.463452 22 6 0 2.133910 7.118578 7.587080 23 6 0 1.696968 5.501802 9.349635 24 6 0 1.598125 6.849021 9.734799 25 6 0 1.257829 7.324784 11.088762 26 6 0 1.165437 6.437238 12.171805 27 6 0 0.843256 6.897464 13.439266 28 6 0 0.606783 8.264985 13.644861 29 6 0 0.698216 9.161682 12.569122 30 6 0 1.021655 8.691849 11.306390 31 6 0 0.273774 8.743451 14.949697 32 1 0 5.535712 7.883034 0.545352 33 1 0 4.828431 5.029190 3.509700 34 1 0 1.072472 6.354091 3.189283 35 1 0 -0.248298 10.056224 1.530768 36 1 0 2.503047 8.912584 6.601889 37 1 0 1.538413 4.624024 9.957196 38 1 0 1.352776 5.379346 12.039056 39 1 0 0.776754 6.205075 14.268602 40 1 0 0.515580 10.217121 12.726972 41 1 0 1.092357 9.381223 10.476064 42 1 0 4.658458 8.554691 5.018133 43 1 0 4.916368 6.885408 5.559805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092046 0.000000 3 F 5.783622 5.460484 0.000000 4 O 2.805628 4.959149 4.290012 0.000000 5 H 2.858561 4.420988 4.642064 0.965818 0.000000 6 N 6.861555 5.859366 5.587079 4.263172 4.833598 7 N 6.532272 5.545324 3.564946 4.049436 4.689649 8 N 5.307517 5.578015 3.688449 2.889729 3.659294 9 N 2.616578 7.667213 4.883644 4.214744 4.326219 10 N 9.357563 14.686998 11.747870 11.740696 11.728347 11 C 7.301040 5.695964 4.812607 4.665090 5.237335 12 C 5.581626 5.765862 4.975020 3.098462 3.795155 13 C 4.258261 5.886122 2.999772 2.363384 3.215705 14 C 3.354520 4.929052 2.893334 1.423013 1.974944 15 C 4.586900 3.632875 2.380737 2.487259 2.548534 16 C 5.067252 2.354884 3.645024 2.805174 2.474822 17 C 6.356939 1.361833 4.100150 4.190358 3.805952 18 C 7.128219 2.385981 3.637451 5.092910 4.840756 19 C 6.794566 3.627511 2.370257 4.906634 4.863305 20 C 5.634266 4.085343 1.380114 3.796917 3.920998 21 C 2.825449 5.827367 2.982949 2.402368 2.733005 22 C 1.788692 6.677743 4.303988 2.874500 3.046707 23 C 1.693528 8.432375 6.731043 4.448015 4.447696 24 C 2.575175 8.574362 6.205730 4.913845 4.954935 25 C 4.007912 9.812161 7.219581 6.377442 6.397472 26 C 4.687221 10.913778 8.563912 7.317411 7.317311 27 C 6.067202 12.097356 9.589393 8.660992 8.652745 28 C 6.782277 12.294433 9.463441 9.162994 9.161518 29 C 6.339288 11.334170 8.269797 8.438677 8.452508 30 C 5.033938 10.066244 7.063140 7.055011 7.081524 31 C 8.204850 13.609079 10.710763 10.587706 10.579520 32 H 8.348938 6.018356 5.375846 5.681542 6.193752 33 H 5.023494 6.132429 5.593531 2.806099 3.498356 34 H 4.746251 2.552426 4.546233 2.451300 1.931935 35 H 8.122072 2.612081 4.540505 6.134851 5.820910 36 H 3.768435 6.119155 2.347000 3.384760 3.690095 37 H 2.419805 9.201224 7.795056 5.219496 5.172297 38 H 4.390647 10.961774 8.931030 7.153668 7.148307 39 H 6.744286 12.963648 10.605262 9.435665 9.417809 40 H 7.174940 11.677506 8.410376 9.072729 9.090487 41 H 5.001734 9.380385 6.143260 6.640711 6.683880 42 H 4.920248 6.308069 2.342338 3.317343 4.088979 43 H 3.874454 6.764897 3.908157 2.529076 3.477738 6 7 8 9 10 6 N 0.000000 7 N 2.256144 0.000000 8 N 2.192462 1.363993 0.000000 9 N 8.035224 6.953815 6.029502 0.000000 10 N 15.569538 14.372058 13.517327 7.615644 0.000000 11 C 1.364155 1.319896 2.101034 8.046289 15.544032 12 C 1.321864 2.212638 1.351031 6.812024 14.313901 13 C 3.607673 2.451618 1.449027 4.650919 12.081985 14 C 4.397462 3.426571 2.508131 3.787109 11.393599 15 C 4.564143 3.356736 2.991682 4.694796 12.137019 16 C 4.620894 3.956358 3.645904 5.599605 12.967185 17 C 5.338031 4.587767 4.636405 6.650500 13.778236 18 C 5.988951 4.776494 5.106059 6.936431 13.814627 19 C 5.901278 4.253176 4.627244 6.244857 13.070649 20 C 5.222796 3.506752 3.597358 5.142246 12.252568 21 C 5.815712 4.641464 3.791087 2.378110 9.943047 22 C 6.775363 5.865265 4.854832 1.342120 8.912792 23 C 8.484283 7.985749 6.805614 2.306317 7.768039 24 C 8.891143 8.035225 6.993981 1.340426 6.860327 25 C 10.309654 9.341483 8.355388 2.444492 5.385542 26 C 11.275818 10.479160 9.411273 3.719108 4.828114 27 C 12.595777 11.705164 10.682246 4.866455 3.505433 28 C 13.031934 11.918906 11.012937 5.078311 2.585278 29 C 12.212739 10.937760 10.131745 4.238825 3.503753 30 C 10.848934 9.619065 8.785047 2.854581 4.826350 31 C 14.433066 13.269657 12.393866 6.476811 1.156152 32 H 2.157949 2.102012 3.142582 8.999400 16.465577 33 H 2.150342 3.239627 2.136939 6.606916 14.008093 34 H 4.482516 4.336895 3.790838 5.774756 13.155982 35 H 6.822916 5.670385 6.112372 7.864973 14.504095 36 H 6.328234 4.807814 4.212487 2.541974 9.730428 37 H 9.197447 8.878666 7.646867 3.340733 7.698366 38 H 11.099632 10.515122 9.361379 4.070063 5.625315 39 H 13.370351 12.588726 11.517416 5.823470 3.492062 40 H 12.726760 11.301578 10.601172 4.878223 3.487945 41 H 10.290948 8.910377 8.183403 2.507604 5.638734 42 H 4.209269 2.517767 2.056725 4.750489 11.944596 43 H 3.980837 3.246450 2.079107 4.511749 11.758371 11 12 13 14 15 11 C 0.000000 12 C 2.105131 0.000000 13 C 3.492500 2.533750 0.000000 14 C 4.378130 3.315918 1.559665 0.000000 15 C 4.255931 3.842675 2.586458 1.575874 0.000000 16 C 4.491808 4.095451 3.636547 2.574998 1.398990 17 C 5.003971 5.095374 4.782416 3.847428 2.400609 18 C 5.349660 5.818779 5.163383 4.388840 2.812972 19 C 5.108079 5.605714 4.464753 3.873603 2.421072 20 C 4.555484 4.686081 3.184590 2.608466 1.398613 21 C 5.726702 4.684172 2.498627 1.482348 2.460519 22 C 6.874839 5.545508 3.555138 2.576947 3.659271 23 C 8.854226 7.187564 5.606179 4.748051 5.900541 24 C 9.054237 7.616271 5.653208 4.805003 5.817662 25 C 10.414466 9.037883 6.971198 6.177164 7.099658 26 C 11.494968 9.975291 8.061474 7.304186 8.314304 27 C 12.763123 11.299724 9.301961 8.568294 9.516176 28 C 13.056241 11.768928 9.591410 8.864636 9.672729 29 C 12.122095 10.992832 8.700889 7.967737 8.656504 30 C 10.782756 9.628573 7.363724 6.593635 7.320401 31 C 14.427973 13.174200 10.963431 10.259782 11.029006 32 H 1.079674 3.146846 4.479268 5.334298 5.009837 33 H 3.162315 1.078175 2.866444 3.432823 4.240199 34 H 4.672151 3.902855 3.878052 2.798457 2.178883 35 H 6.137542 6.775831 6.234510 5.471391 3.896032 36 H 6.014292 5.299182 2.914353 2.198407 2.699879 37 H 9.675528 7.899798 6.514908 5.693493 6.862227 38 H 11.445282 9.786416 8.081003 7.341662 8.450548 39 H 13.608904 12.061281 10.161920 9.447011 10.445945 40 H 12.529105 11.549491 9.171899 8.465791 9.024925 41 H 10.113726 9.123608 6.769482 5.999786 6.587097 42 H 3.763038 3.339297 1.086305 2.189082 2.867831 43 H 4.123501 2.770195 1.090691 2.158372 3.512652 16 17 18 19 20 16 C 0.000000 17 C 1.385677 0.000000 18 C 2.437157 1.397171 0.000000 19 C 2.783995 2.379351 1.381058 0.000000 20 C 2.394448 2.723783 2.380992 1.363015 0.000000 21 C 3.555918 4.696534 5.028312 4.326254 3.063956 22 C 4.510847 5.688812 6.145447 5.557430 4.370131 23 C 6.471301 7.671133 8.307756 7.879406 6.751478 24 C 6.578312 7.674006 8.084535 7.493965 6.402584 25 C 7.891800 8.901722 9.196734 8.547744 7.527787 26 C 9.028368 10.080830 10.468317 9.878761 8.841609 27 C 10.258940 11.251182 11.552165 10.921332 9.936521 28 C 10.492806 11.380846 11.515762 10.802036 9.901375 29 C 9.538748 10.356639 10.377923 9.603618 8.752338 30 C 8.205703 9.077372 9.163320 8.407053 7.493595 31 C 11.855501 12.697906 12.774250 12.041726 11.189575 32 H 5.154919 5.419428 5.613238 5.433383 5.112347 33 H 4.414664 5.554338 6.432960 6.280068 5.281441 34 H 1.081430 2.125258 3.398738 3.863786 3.395717 35 H 3.403708 2.146611 1.086776 2.173895 3.382183 36 H 3.953596 4.877331 4.902489 3.972511 2.770420 37 H 7.330136 8.535412 9.250099 8.891144 7.777626 38 H 9.078467 10.201467 10.721723 10.210917 9.128420 39 H 11.143828 12.164124 12.524912 11.930573 10.929829 40 H 9.946222 10.663823 10.547292 9.717159 8.958838 41 H 7.533756 8.330275 8.302118 7.482876 6.617885 42 H 4.117603 5.083368 5.171210 4.227389 2.965678 43 H 4.488240 5.727541 6.198187 5.514189 4.201700 21 22 23 24 25 21 C 0.000000 22 C 1.380759 0.000000 23 C 3.796907 2.431355 0.000000 24 C 3.531782 2.229893 1.404678 0.000000 25 C 4.813726 3.615497 2.557473 1.474913 0.000000 26 C 6.024885 4.735174 3.020300 2.509140 1.403302 27 C 7.228716 5.996896 4.404744 3.780906 2.424735 28 C 7.436098 6.351620 5.222322 4.275079 2.800264 29 C 6.498877 5.572812 4.975673 3.767178 2.424629 30 C 5.131674 4.188742 3.802807 2.489625 1.404282 31 C 8.817060 7.765852 6.625290 5.704204 4.229397 32 H 6.656667 7.857644 9.895535 10.050856 11.391901 33 H 4.700179 5.315169 6.643363 7.245586 8.686837 34 H 3.863767 4.588214 6.250307 6.585214 7.961053 35 H 6.061366 7.140280 9.255350 9.000087 10.054075 36 H 1.083126 2.079740 4.453460 3.859054 4.919726 37 H 4.841636 3.492115 1.079242 2.236881 2.941645 38 H 6.198745 4.843055 2.714120 2.744037 2.167211 39 H 8.155883 6.878888 5.053476 4.652385 3.405373 40 H 6.984436 6.215984 5.919148 4.633477 3.405918 41 H 4.520016 3.814529 4.084643 2.686508 2.152143 42 H 2.703804 3.877532 6.070624 5.875533 7.066080 43 H 2.760298 3.450548 5.161562 5.333163 6.644345 26 27 28 29 30 26 C 0.000000 27 C 1.386385 0.000000 28 C 2.413016 1.402962 0.000000 29 C 2.792624 2.429994 1.403438 0.000000 30 C 2.419274 2.792992 2.413043 1.385586 0.000000 31 C 3.718920 2.452220 1.429134 2.454018 3.719634 32 H 12.504561 13.756580 14.001334 13.023339 11.697471 33 H 9.509585 10.861324 11.446143 10.780042 9.417803 34 H 8.983388 10.266935 10.638961 9.798164 8.447197 35 H 11.328168 12.368572 12.275624 11.114916 9.951739 36 H 6.240233 7.318834 7.322476 6.239178 4.937163 37 H 2.886408 4.216228 5.265302 5.302681 4.316777 38 H 1.082522 2.127177 3.385562 3.874981 3.408682 39 H 2.145118 1.082415 2.158975 3.411146 3.875399 40 H 3.875311 3.410991 2.159090 1.082693 2.144906 41 H 3.398224 3.874490 3.394560 2.141130 1.081516 42 H 8.237708 9.392425 9.535221 8.548064 7.265489 43 H 7.615044 8.869965 9.265197 8.491452 7.173232 31 32 33 34 35 31 C 0.000000 32 H 15.359475 0.000000 33 H 12.861345 4.175168 0.000000 34 H 12.027232 5.408193 3.995656 0.000000 35 H 13.493095 6.256882 7.413530 4.266250 0.000000 36 H 8.642000 6.851180 5.481770 4.498702 5.881674 37 H 6.595002 10.732304 7.249730 7.001063 10.183606 38 H 4.577475 12.484816 9.216979 8.907703 11.612955 39 H 2.675861 14.621587 11.556504 11.084267 13.346704 40 H 2.677813 13.380641 11.422497 10.305370 11.223386 41 H 4.592409 10.982123 9.023785 7.890571 9.070354 42 H 10.858041 4.607218 3.838414 4.587660 6.204238 43 H 10.638425 5.150105 2.766986 4.547220 7.277430 36 37 38 39 40 36 H 0.000000 37 H 5.529950 0.000000 38 H 6.585565 2.222411 0.000000 39 H 8.311990 4.654897 2.446325 0.000000 40 H 6.570273 6.324601 4.957640 4.305966 0.000000 41 H 4.149567 4.806156 4.304158 4.956900 2.469409 42 H 2.698549 7.041248 8.384731 10.303373 8.908048 43 H 3.319563 5.988446 7.546396 9.666561 9.046300 41 42 43 41 H 0.000000 42 H 6.571853 0.000000 43 H 6.709826 1.773819 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): 0.3082844 0.0577826 0.0547206 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 2788.5614996912 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.64D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= -0.040276 0.008389 -0.004388 Rot= 0.999999 -0.000020 -0.000328 0.001099 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 3.77D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1239 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2863 1271. Error on total polarization charges = 0.02444 SCF Done: E(RB3LYP) = -1755.13169515 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000134032 0.001887771 0.004306621 2 9 -0.002185565 -0.001637230 -0.001950059 3 9 0.002662969 0.002082158 0.003980019 4 8 0.000370246 0.001986510 0.000188948 5 1 0.000313718 -0.000151958 0.000062322 6 7 0.000746978 -0.001392430 -0.001595577 7 7 0.000086583 0.001708763 0.001189678 8 7 0.000414229 -0.000010476 -0.003181871 9 7 -0.000884291 -0.002013509 0.003708195 10 7 -0.000025381 -0.000148874 0.000137940 11 6 -0.000948708 -0.001848713 0.002600369 12 6 -0.000102090 0.001223888 0.000425013 13 6 0.000978854 0.000698748 0.001932381 14 6 -0.001217728 -0.002196501 -0.003266204 15 6 0.003421045 0.000458806 0.003468174 16 6 -0.000833700 -0.000618343 -0.000823914 17 6 0.002069138 0.004136843 0.001712363 18 6 -0.001335723 -0.007408228 -0.000466044 19 6 0.002453775 0.010432966 0.001189348 20 6 -0.006412213 -0.008171244 -0.004407592 21 6 -0.000340933 0.000090707 0.001166976 22 6 0.000423119 -0.000740117 -0.004297161 23 6 0.000295618 -0.003936499 -0.004871511 24 6 0.000561490 0.006125548 0.000234046 25 6 -0.000202753 -0.000282494 0.000409383 26 6 0.000185535 -0.000370979 -0.000633683 27 6 -0.000174790 0.000491865 0.000709315 28 6 0.000167066 -0.000894107 -0.000417169 29 6 -0.000143835 0.000404235 0.000319154 30 6 0.000271509 -0.000552158 -0.000551968 31 6 -0.000015936 0.000474223 0.000050856 32 1 -0.000106318 -0.000094671 0.000229267 33 1 0.000053861 -0.000045608 -0.000258510 34 1 -0.000559624 0.000253283 -0.000202267 35 1 -0.000033181 -0.000042117 -0.000322168 36 1 0.000440853 0.000656764 -0.000450912 37 1 -0.000011016 0.000042171 0.000224372 38 1 -0.000114118 0.000157872 0.000074622 39 1 -0.000000441 0.000072563 -0.000046271 40 1 0.000012388 -0.000122338 0.000011338 41 1 -0.000052410 0.000085542 -0.000008925 42 1 -0.000030713 -0.000550247 -0.000174752 43 1 -0.000063474 -0.000242385 -0.000404148 ------------------------------------------------------------------- Cartesian Forces: Max 0.010432966 RMS 0.002143222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006010055 RMS 0.001068447 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.54D-03 DEPred=-1.38D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0693D-01 Trust test= 1.11D+00 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00368 0.01001 0.01076 0.01089 Eigenvalues --- 0.01298 0.01365 0.01472 0.01507 0.01608 Eigenvalues --- 0.01690 0.01695 0.01755 0.01774 0.01899 Eigenvalues --- 0.01961 0.02018 0.02055 0.02059 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02164 0.02173 Eigenvalues --- 0.02183 0.02189 0.02192 0.02219 0.02245 Eigenvalues --- 0.02284 0.02286 0.02390 0.02418 0.02461 Eigenvalues --- 0.02489 0.02530 0.04211 0.05363 0.05498 Eigenvalues --- 0.06787 0.07424 0.09473 0.12113 0.12887 Eigenvalues --- 0.15986 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.16166 0.17175 0.18495 0.22001 0.22041 Eigenvalues --- 0.22070 0.22968 0.23489 0.23521 0.23701 Eigenvalues --- 0.23821 0.24070 0.24370 0.24971 0.24976 Eigenvalues --- 0.24986 0.24988 0.24997 0.24999 0.24999 Eigenvalues --- 0.25000 0.25544 0.26489 0.26973 0.29542 Eigenvalues --- 0.33361 0.34355 0.34590 0.35090 0.35163 Eigenvalues --- 0.35231 0.35506 0.35538 0.35553 0.35656 Eigenvalues --- 0.35720 0.35725 0.36015 0.36039 0.36129 Eigenvalues --- 0.38625 0.40989 0.41435 0.41477 0.42182 Eigenvalues --- 0.42480 0.42654 0.43920 0.45153 0.45201 Eigenvalues --- 0.46003 0.46401 0.46576 0.46855 0.47437 Eigenvalues --- 0.47961 0.48737 0.50046 0.50572 0.51997 Eigenvalues --- 0.52736 0.53342 0.53997 0.54197 0.55151 Eigenvalues --- 0.59056 0.62442 1.30732 RFO step: Lambda=-3.23841438D-03 EMin= 2.29999995D-03 Quartic linear search produced a step of 0.20516. Iteration 1 RMS(Cart)= 0.10157868 RMS(Int)= 0.00565268 Iteration 2 RMS(Cart)= 0.01017011 RMS(Int)= 0.00016302 Iteration 3 RMS(Cart)= 0.00009460 RMS(Int)= 0.00015408 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38014 -0.00106 -0.00154 -0.01360 -0.01516 3.36498 R2 3.20030 -0.00338 -0.00454 -0.03810 -0.04265 3.15765 R3 2.57349 0.00335 0.00248 0.02199 0.02447 2.59796 R4 2.60804 0.00501 0.00281 0.02865 0.03146 2.63949 R5 1.82513 -0.00028 -0.00009 -0.00116 -0.00125 1.82388 R6 2.68910 -0.00193 -0.00067 -0.00973 -0.01041 2.67870 R7 2.57788 -0.00022 0.00018 0.00052 0.00070 2.57858 R8 2.49796 -0.00051 0.00165 0.00835 0.01000 2.50796 R9 2.57757 -0.00166 0.00053 -0.00112 -0.00059 2.57699 R10 2.49424 0.00033 0.00011 0.00129 0.00140 2.49564 R11 2.55308 -0.00011 -0.00138 -0.00806 -0.00943 2.54365 R12 2.73826 0.00070 0.00094 0.00764 0.00858 2.74685 R13 2.53624 0.00257 0.00060 0.00935 0.00996 2.54620 R14 2.53304 -0.00234 -0.00185 -0.01574 -0.01757 2.51547 R15 2.18481 0.00008 0.00022 0.00132 0.00153 2.18634 R16 2.04029 -0.00027 -0.00007 -0.00132 -0.00139 2.03890 R17 2.03745 -0.00010 -0.00028 -0.00193 -0.00221 2.03524 R18 2.94734 0.00082 0.00068 0.00767 0.00835 2.95569 R19 2.05282 -0.00056 -0.00010 -0.00261 -0.00272 2.05010 R20 2.06111 -0.00015 -0.00050 -0.00339 -0.00390 2.05721 R21 2.97797 -0.00130 0.00005 -0.00623 -0.00618 2.97179 R22 2.80123 0.00050 0.00011 0.00253 0.00264 2.80387 R23 2.64371 0.00095 -0.00068 -0.00141 -0.00224 2.64146 R24 2.64299 -0.00116 0.00076 0.00115 0.00209 2.64508 R25 2.61855 -0.00026 -0.00052 -0.00400 -0.00484 2.61371 R26 2.04361 -0.00022 -0.00032 -0.00256 -0.00287 2.04073 R27 2.64027 -0.00209 0.00022 -0.00469 -0.00463 2.63564 R28 2.60982 0.00466 0.00318 0.03010 0.03343 2.64325 R29 2.05371 0.00020 -0.00010 0.00016 0.00006 2.05377 R30 2.57573 0.00242 0.00112 0.01252 0.01395 2.58967 R31 2.60926 -0.00092 -0.00167 -0.01190 -0.01357 2.59569 R32 2.04681 0.00060 0.00006 0.00251 0.00257 2.04938 R33 2.65446 0.00336 0.00265 0.02421 0.02688 2.68133 R34 2.03947 0.00009 -0.00019 -0.00071 -0.00090 2.03858 R35 2.78718 -0.00015 -0.00023 -0.00180 -0.00203 2.78515 R36 2.65186 -0.00000 0.00014 0.00079 0.00093 2.65279 R37 2.65371 -0.00039 0.00040 0.00116 0.00156 2.65527 R38 2.61989 0.00053 -0.00021 0.00025 0.00004 2.61993 R39 2.04567 -0.00018 -0.00061 -0.00408 -0.00468 2.04099 R40 2.65121 -0.00044 0.00021 -0.00008 0.00013 2.65135 R41 2.04547 -0.00008 -0.00050 -0.00314 -0.00364 2.04183 R42 2.65211 0.00004 0.00029 0.00172 0.00201 2.65412 R43 2.70067 0.00029 -0.00038 -0.00122 -0.00160 2.69907 R44 2.61838 0.00030 -0.00048 -0.00193 -0.00242 2.61596 R45 2.04599 -0.00012 -0.00043 -0.00287 -0.00331 2.04269 R46 2.04377 0.00006 -0.00042 -0.00214 -0.00256 2.04121 A1 1.54505 0.00124 -0.00069 0.00209 0.00131 1.54636 A2 1.92083 0.00038 0.00077 0.00732 0.00809 1.92893 A3 1.80112 -0.00203 0.00179 -0.00057 0.00122 1.80234 A4 1.79819 -0.00196 0.00197 0.00036 0.00235 1.80054 A5 1.90531 0.00108 -0.00027 0.00355 0.00326 1.90857 A6 2.11609 -0.00002 0.00123 0.00707 0.00827 2.12436 A7 2.26168 -0.00106 -0.00095 -0.01045 -0.01143 2.25025 A8 1.96274 0.00077 -0.00174 -0.00497 -0.00669 1.95605 A9 1.99651 0.00229 -0.00263 -0.00175 -0.00438 1.99213 A10 2.15723 -0.00112 0.00129 0.00092 0.00221 2.15944 A11 2.12943 -0.00117 0.00134 0.00080 0.00213 2.13156 A12 1.92364 0.00062 -0.00087 -0.00157 -0.00244 1.92119 A13 2.21603 -0.00056 0.00111 0.00252 0.00361 2.21964 A14 2.14351 -0.00006 -0.00024 -0.00096 -0.00122 2.14230 A15 1.97039 -0.00018 -0.00145 -0.00971 -0.01118 1.95921 A16 1.87746 0.00017 0.00042 0.00666 0.00713 1.88460 A17 1.90385 -0.00035 -0.00022 -0.00935 -0.00961 1.89425 A18 1.92631 0.00024 0.00060 0.00880 0.00941 1.93572 A19 1.88034 0.00004 0.00072 0.00151 0.00211 1.88246 A20 1.90477 0.00007 -0.00005 0.00211 0.00205 1.90682 A21 1.82775 -0.00131 0.00032 -0.00320 -0.00300 1.82475 A22 1.95429 0.00052 0.00177 0.01883 0.02056 1.97485 A23 1.94677 0.00135 0.00107 0.01574 0.01685 1.96362 A24 1.93998 0.00197 0.00027 0.01540 0.01519 1.95517 A25 1.92718 -0.00033 -0.00300 -0.02387 -0.02683 1.90035 A26 1.86917 -0.00208 -0.00045 -0.02227 -0.02275 1.84643 A27 2.09058 0.00194 -0.00126 0.00353 0.00191 2.09249 A28 2.13699 -0.00099 0.00246 0.00940 0.01149 2.14848 A29 2.05455 -0.00093 -0.00113 -0.01090 -0.01234 2.04221 A30 2.07871 -0.00059 -0.00159 -0.01390 -0.01604 2.06267 A31 2.13611 0.00085 -0.00019 0.00555 0.00548 2.14159 A32 2.06711 -0.00025 0.00203 0.00924 0.01142 2.07853 A33 2.05917 -0.00041 -0.00124 -0.00875 -0.00984 2.04934 A34 2.08940 -0.00060 0.00031 -0.00106 -0.00060 2.08880 A35 2.13408 0.00101 0.00112 0.01029 0.01088 2.14496 A36 2.05660 0.00237 0.00398 0.03611 0.04006 2.09665 A37 2.07788 -0.00133 -0.00215 -0.02061 -0.02288 2.05500 A38 2.14776 -0.00103 -0.00155 -0.01486 -0.01653 2.13123 A39 2.10103 -0.00601 -0.00891 -0.07892 -0.08703 2.01400 A40 2.05793 -0.00286 -0.00253 -0.02876 -0.03199 2.02593 A41 2.08658 -0.00129 -0.00397 -0.02876 -0.03343 2.05315 A42 2.13775 0.00419 0.00658 0.05966 0.06632 2.20407 A43 2.23917 0.00109 -0.00017 0.00538 0.00520 2.24437 A44 2.04366 -0.00119 0.00011 -0.00769 -0.00759 2.03607 A45 2.00034 0.00010 0.00006 0.00229 0.00234 2.00269 A46 1.96539 -0.00122 0.00173 0.00383 0.00551 1.97090 A47 2.19259 0.00078 -0.00027 0.00212 0.00184 2.19444 A48 2.12409 0.00044 -0.00150 -0.00653 -0.00804 2.11605 A49 1.95661 0.00004 0.00118 0.00648 0.00759 1.96419 A50 2.09279 0.00019 -0.00095 -0.00338 -0.00439 2.08840 A51 2.23364 -0.00023 -0.00024 -0.00274 -0.00305 2.23059 A52 1.99479 -0.00082 -0.00051 -0.00706 -0.00755 1.98724 A53 2.10213 0.00106 0.00129 0.01261 0.01389 2.11601 A54 2.18625 -0.00024 -0.00077 -0.00556 -0.00634 2.17991 A55 2.11726 0.00019 -0.00151 -0.00751 -0.00901 2.10825 A56 2.08874 -0.00035 0.00040 0.00043 0.00084 2.08957 A57 2.07719 0.00016 0.00111 0.00707 0.00817 2.08536 A58 2.10706 -0.00011 -0.00066 -0.00424 -0.00491 2.10215 A59 2.10836 0.00012 0.00068 0.00459 0.00526 2.11362 A60 2.06773 -0.00002 -0.00001 -0.00032 -0.00033 2.06740 A61 2.09061 -0.00010 -0.00067 -0.00423 -0.00490 2.08571 A62 2.09717 0.00008 -0.00041 -0.00181 -0.00223 2.09494 A63 2.09541 0.00002 0.00108 0.00605 0.00713 2.10254 A64 2.09380 0.00017 0.00152 0.00938 0.01090 2.10470 A65 2.09371 0.00004 -0.00059 -0.00314 -0.00374 2.08998 A66 2.09567 -0.00021 -0.00092 -0.00624 -0.00717 2.08851 A67 2.09105 -0.00006 -0.00103 -0.00617 -0.00721 2.08384 A68 2.09452 0.00000 0.00109 0.00603 0.00712 2.10164 A69 2.09762 0.00006 -0.00006 0.00014 0.00008 2.09771 A70 2.10667 -0.00006 -0.00025 -0.00180 -0.00206 2.10461 A71 2.08351 0.00010 0.00112 0.00702 0.00815 2.09166 A72 2.09300 -0.00004 -0.00087 -0.00522 -0.00609 2.08691 A73 3.14634 -0.00040 0.00131 -0.02002 -0.01871 3.12762 A74 3.14210 -0.00004 0.00018 -0.00148 -0.00130 3.14079 D1 -0.01757 0.00040 -0.00224 0.01814 0.01594 -0.00162 D2 3.07385 0.00023 -0.00311 0.00501 0.00187 3.07572 D3 0.01106 -0.00040 0.00266 -0.01707 -0.01442 -0.00336 D4 3.13559 -0.00008 0.00227 0.00336 0.00561 3.14120 D5 -2.84448 -0.00080 -0.00356 -0.02717 -0.03070 -2.87518 D6 -0.74043 0.00105 -0.00209 -0.00034 -0.00262 -0.74305 D7 1.35405 -0.00031 -0.00073 -0.00494 -0.00551 1.34854 D8 -0.00019 0.00016 -0.00077 0.00402 0.00326 0.00307 D9 3.13526 0.00003 -0.00053 -0.00164 -0.00216 3.13310 D10 -0.00192 -0.00007 0.00049 -0.00033 0.00015 -0.00177 D11 -3.14050 -0.00004 0.00172 0.00689 0.00860 -3.13190 D12 -0.00321 0.00013 -0.00036 0.00529 0.00495 0.00174 D13 -3.13029 0.00004 -0.00128 -0.00547 -0.00685 -3.13713 D14 0.00212 -0.00018 0.00071 -0.00583 -0.00513 -0.00301 D15 -3.13344 -0.00005 0.00047 -0.00027 0.00019 -3.13325 D16 0.00335 -0.00003 -0.00010 -0.00319 -0.00329 0.00006 D17 -3.14111 -0.00006 -0.00127 -0.01005 -0.01129 3.13079 D18 3.12884 0.00008 0.00095 0.00895 0.00984 3.13868 D19 -0.01562 0.00005 -0.00022 0.00209 0.00184 -0.01378 D20 1.77555 0.00028 -0.00030 0.01071 0.01037 1.78592 D21 -0.35392 -0.00003 -0.00042 0.00118 0.00076 -0.35317 D22 -2.41785 -0.00002 -0.00047 0.00002 -0.00041 -2.41826 D23 -1.34825 0.00015 -0.00144 -0.00264 -0.00413 -1.35238 D24 2.80546 -0.00016 -0.00156 -0.01218 -0.01374 2.79172 D25 0.74154 -0.00015 -0.00162 -0.01334 -0.01491 0.72663 D26 0.01940 -0.00027 0.00115 -0.01416 -0.01297 0.00644 D27 -3.07425 -0.00012 0.00195 -0.00188 0.00009 -3.07416 D28 -0.01105 -0.00005 0.00095 0.00100 0.00197 -0.00909 D29 3.13740 0.00010 -0.00085 0.00362 0.00279 3.14019 D30 1.14999 -0.00029 0.00269 -0.02115 -0.01851 1.13148 D31 -0.96354 -0.00118 0.00022 -0.05012 -0.04995 -1.01349 D32 -3.03543 0.00037 0.00257 -0.01676 -0.01407 -3.04950 D33 -3.03144 -0.00002 0.00267 -0.01298 -0.01038 -3.04181 D34 1.13822 -0.00091 0.00021 -0.04195 -0.04181 1.09640 D35 -0.93367 0.00064 0.00256 -0.00859 -0.00594 -0.93961 D36 -0.95329 0.00023 0.00337 -0.00447 -0.00114 -0.95443 D37 -3.06682 -0.00066 0.00091 -0.03345 -0.03258 -3.09940 D38 1.14448 0.00089 0.00326 -0.00008 0.00329 1.14777 D39 0.00506 -0.00036 0.01728 -0.14377 -0.12657 -0.12151 D40 -3.08590 -0.00088 0.01567 -0.19170 -0.17631 3.02097 D41 2.04256 -0.00039 0.01897 -0.12584 -0.10659 1.93597 D42 -1.04840 -0.00091 0.01737 -0.17377 -0.15634 -1.20473 D43 -2.13419 -0.00096 0.01517 -0.16006 -0.14478 -2.27897 D44 1.05803 -0.00148 0.01356 -0.20799 -0.19452 0.86351 D45 0.12565 -0.00041 -0.00278 -0.01948 -0.02231 0.10334 D46 -3.02095 -0.00039 -0.00430 -0.02508 -0.02942 -3.05036 D47 -1.89907 0.00059 -0.00197 -0.01025 -0.01192 -1.91099 D48 1.23752 0.00061 -0.00349 -0.01585 -0.01902 1.21850 D49 2.26958 -0.00031 -0.00024 -0.00121 -0.00172 2.26786 D50 -0.87702 -0.00030 -0.00175 -0.00681 -0.00882 -0.88584 D51 -3.12156 0.00001 -0.00217 -0.01810 -0.02035 3.14128 D52 -0.03477 -0.00002 0.00235 0.00141 0.00366 -0.03110 D53 -0.02823 0.00051 -0.00052 0.02816 0.02709 -0.00115 D54 3.05856 0.00047 0.00400 0.04766 0.05110 3.10965 D55 0.06688 -0.00078 -0.00040 -0.03496 -0.03554 0.03134 D56 -3.12110 0.00018 0.00133 0.01788 0.01890 -3.10220 D57 -3.02507 -0.00137 -0.00197 -0.08234 -0.08431 -3.10939 D58 0.07013 -0.00041 -0.00023 -0.02950 -0.02987 0.04026 D59 3.13061 0.00002 -0.00334 -0.01868 -0.02219 3.10843 D60 -0.04609 -0.00007 0.00128 -0.00268 -0.00177 -0.04786 D61 0.04164 0.00002 -0.00759 -0.03733 -0.04516 -0.00352 D62 -3.13505 -0.00007 -0.00298 -0.02133 -0.02474 3.12339 D63 -3.09749 -0.00031 0.00402 -0.00158 0.00214 -3.09535 D64 0.08956 -0.00019 -0.00119 -0.01624 -0.01754 0.07203 D65 0.07980 -0.00022 -0.00062 -0.01771 -0.01855 0.06125 D66 -3.01633 -0.00011 -0.00583 -0.03237 -0.03822 -3.05456 D67 -0.03801 0.00026 -0.00031 0.01574 0.01547 -0.02254 D68 3.05617 0.00013 0.00511 0.03095 0.03594 3.09211 D69 3.05788 0.00097 0.00258 0.06161 0.06401 3.12189 D70 -0.03659 0.00004 0.00077 0.00788 0.00872 -0.02787 D71 0.04964 0.00034 -0.00100 0.01156 0.01054 0.06017 D72 3.13678 0.00011 -0.00186 -0.00238 -0.00424 3.13254 D73 -3.08705 0.00032 0.00049 0.01707 0.01755 -3.06951 D74 0.00009 0.00009 -0.00038 0.00313 0.00278 0.00287 D75 -0.00276 0.00036 -0.00268 0.01337 0.01069 0.00792 D76 3.13159 0.00021 -0.00076 0.01069 0.00992 3.14151 D77 -3.12558 0.00001 -0.00224 -0.00910 -0.01134 -3.13693 D78 0.00877 -0.00015 -0.00032 -0.01178 -0.01211 -0.00334 D79 -3.00500 -0.00013 0.00049 -0.00736 -0.00687 -3.01187 D80 0.13538 -0.00013 0.00039 -0.00781 -0.00741 0.12797 D81 0.14425 0.00004 -0.00152 -0.00444 -0.00596 0.13829 D82 -2.99856 0.00004 -0.00161 -0.00489 -0.00650 -3.00506 D83 -3.14036 -0.00002 -0.00059 -0.00408 -0.00466 3.13817 D84 0.01105 -0.00004 -0.00107 -0.00715 -0.00822 0.00284 D85 0.00244 -0.00002 -0.00049 -0.00363 -0.00412 -0.00168 D86 -3.12933 -0.00004 -0.00097 -0.00670 -0.00767 -3.13701 D87 3.13964 0.00001 0.00067 0.00376 0.00443 -3.13912 D88 0.00003 0.00003 0.00078 0.00514 0.00593 0.00595 D89 -0.00314 0.00001 0.00057 0.00331 0.00388 0.00074 D90 3.14043 0.00003 0.00069 0.00469 0.00538 -3.13737 D91 -0.00034 0.00002 0.00005 0.00118 0.00123 0.00089 D92 -3.13908 0.00001 -0.00007 -0.00001 -0.00008 -3.13915 D93 3.13167 0.00003 0.00053 0.00420 0.00472 3.13638 D94 -0.00708 0.00002 0.00040 0.00301 0.00342 -0.00366 D95 -0.00112 0.00000 0.00031 0.00165 0.00196 0.00083 D96 3.14107 0.00001 0.00006 0.00058 0.00064 -3.14147 D97 3.13762 0.00001 0.00043 0.00282 0.00325 3.14087 D98 -0.00337 0.00002 0.00018 0.00175 0.00193 -0.00144 D99 0.00043 -0.00002 -0.00023 -0.00196 -0.00219 -0.00175 D100 3.14129 -0.00001 -0.00039 -0.00233 -0.00272 3.13857 D101 3.14142 -0.00002 0.00002 -0.00089 -0.00087 3.14055 D102 -0.00091 -0.00001 -0.00014 -0.00126 -0.00140 -0.00231 D103 0.00172 0.00001 -0.00021 -0.00055 -0.00076 0.00095 D104 3.14132 -0.00001 -0.00033 -0.00193 -0.00225 3.13907 D105 -3.13913 0.00000 -0.00006 -0.00018 -0.00024 -3.13937 D106 0.00047 -0.00001 -0.00017 -0.00156 -0.00172 -0.00125 Item Value Threshold Converged? Maximum Force 0.006010 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.683121 0.001800 NO RMS Displacement 0.106599 0.001200 NO Predicted change in Energy=-2.033067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.077722 5.338500 7.709428 2 9 0 -0.218820 7.518569 1.231008 3 9 0 2.645037 10.161227 5.050880 4 8 0 2.649137 5.892768 4.989663 5 1 0 1.713189 5.681755 4.884780 6 7 0 5.334727 5.997174 1.725760 7 7 0 5.001721 8.069726 2.546496 8 7 0 4.770460 7.134210 3.511359 9 7 0 1.837624 7.742438 8.718761 10 7 0 0.066125 9.120055 15.998108 11 6 0 5.334185 7.342162 1.495691 12 6 0 4.974913 5.906005 2.999950 13 6 0 4.364934 7.507683 4.856323 14 6 0 2.833828 7.294303 5.094108 15 6 0 1.959162 8.110923 4.073731 16 6 0 1.223786 7.439251 3.092951 17 6 0 0.466402 8.192304 2.214155 18 6 0 0.362865 9.580483 2.300703 19 6 0 1.099014 10.280875 3.261969 20 6 0 1.871504 9.507812 4.088783 21 6 0 2.479310 7.815362 6.437357 22 6 0 2.122461 7.112514 7.562249 23 6 0 1.680212 5.523273 9.321863 24 6 0 1.595647 6.885853 9.708516 25 6 0 1.263853 7.358576 11.064483 26 6 0 1.162638 6.456535 12.135331 27 6 0 0.854094 6.909643 13.408757 28 6 0 0.641670 8.280022 13.621916 29 6 0 0.738055 9.192184 12.558293 30 6 0 1.047802 8.728318 11.291331 31 6 0 0.323660 8.752547 14.931722 32 1 0 5.591301 7.787804 0.547321 33 1 0 4.861665 5.006583 3.581461 34 1 0 1.246877 6.365580 2.979360 35 1 0 -0.319948 10.080371 1.618769 36 1 0 2.511649 8.891726 6.565833 37 1 0 1.523864 4.650601 9.936468 38 1 0 1.327587 5.398912 11.991385 39 1 0 0.780094 6.209751 14.228592 40 1 0 0.571094 10.247035 12.725182 41 1 0 1.120349 9.427053 10.470807 42 1 0 4.640188 8.545273 5.013108 43 1 0 4.903361 6.882258 5.566289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.210876 0.000000 3 F 5.536102 5.456807 0.000000 4 O 2.833875 4.999590 4.268900 0.000000 5 H 2.868684 4.522896 4.578384 0.965156 0.000000 6 N 6.844430 5.779387 5.969103 4.228045 4.816060 7 N 6.531863 5.411869 4.024956 4.030243 4.688754 8 N 5.300868 5.499150 4.006292 2.868200 3.652782 9 N 2.618266 7.768238 4.467193 4.240991 4.354459 10 N 9.329999 14.856419 11.294983 11.758962 11.749076 11 C 7.295872 5.562108 5.274278 4.638757 5.230151 12 C 5.558324 5.718775 5.267025 3.060779 3.773819 13 C 4.251694 5.844128 3.168153 2.360019 3.219716 14 C 3.352128 4.928742 2.873459 1.417505 1.974832 15 C 4.573694 3.629816 2.372550 2.497039 2.572772 16 C 5.143367 2.356742 3.641785 2.832093 2.557138 17 C 6.398327 1.374782 4.082906 4.213745 3.871637 18 C 7.084452 2.394596 3.620642 5.104585 4.868357 19 C 6.720478 3.673121 2.367426 4.964201 4.915549 20 C 5.525827 4.061209 1.396760 3.805895 3.911187 21 C 2.813234 5.871462 2.729994 2.412680 2.747675 22 C 1.780671 6.762477 3.984308 2.895404 3.063236 23 C 1.670958 8.546898 6.378307 4.454582 4.440035 24 C 2.573529 8.692569 5.789894 4.935953 4.973138 25 C 3.999935 9.945911 6.776869 6.400862 6.418907 26 C 4.655749 11.042672 8.130910 7.320388 7.312584 27 C 6.037227 12.240078 9.145184 8.668181 8.654707 28 C 6.758129 12.444069 9.000837 9.178491 9.178055 29 C 6.336961 11.490168 7.806207 8.474817 8.494516 30 C 5.038018 10.211656 6.599062 7.093351 7.125180 31 C 8.178874 13.766864 10.247156 10.603335 10.597245 32 H 8.345065 5.856400 5.881807 5.655254 6.187790 33 H 4.990052 6.135636 5.800257 2.768327 3.473815 34 H 4.911083 2.556245 4.544555 2.496238 2.077423 35 H 8.082715 2.592954 4.536195 6.141206 5.843654 36 H 3.757861 6.148282 1.981037 3.390717 3.710443 37 H 2.395760 9.329910 7.449362 5.223035 5.159329 38 H 4.347586 11.075650 8.519738 7.142443 7.122677 39 H 6.703910 13.101451 10.164771 9.431416 9.405120 40 H 7.177843 11.839954 7.950064 9.116806 9.144291 41 H 5.025738 9.529406 5.677966 6.698605 6.751475 42 H 4.911188 6.242464 2.567754 3.316717 4.096769 43 H 3.867877 6.740645 4.014637 2.528461 3.476041 6 7 8 9 10 6 N 0.000000 7 N 2.253880 0.000000 8 N 2.190802 1.363683 0.000000 9 N 8.011101 6.943736 6.007371 0.000000 10 N 15.530952 14.366946 13.490487 7.617410 0.000000 11 C 1.364524 1.320634 2.103319 8.034856 15.531692 12 C 1.327155 2.210889 1.346042 6.776420 14.261081 13 C 3.608679 2.461034 1.453568 4.621778 12.050679 14 C 4.391220 3.433855 2.506246 3.785678 11.396963 15 C 4.623348 3.404600 3.028799 4.661207 12.115804 16 C 4.566030 3.868966 3.584273 5.667315 13.065541 17 C 5.362622 4.549131 4.618141 6.662772 13.820938 18 C 6.155491 4.884852 5.184287 6.837017 13.708354 19 C 6.217017 4.542268 4.841819 6.063480 12.830573 20 C 5.468306 3.774254 3.790957 4.955239 12.051630 21 C 5.801583 4.643927 3.778201 2.371051 9.946539 22 C 6.754794 5.862095 4.839636 1.347389 8.911928 23 C 8.442799 7.963820 6.775449 2.305038 7.753345 24 C 8.859733 8.018567 6.967487 1.331129 6.847632 25 C 10.277995 9.329174 8.330445 2.445194 5.373827 26 C 11.223926 10.454027 9.372754 3.712426 4.818477 27 C 12.545960 11.684918 10.646447 4.863840 3.494503 28 C 12.990562 11.904587 10.981036 5.075454 2.585188 29 C 12.193492 10.939598 10.116449 4.248861 3.505570 30 C 10.832222 9.619737 8.770822 2.865989 4.823992 31 C 14.390980 13.256859 12.361947 6.474048 1.156964 32 H 2.158913 2.103281 3.144279 8.992474 16.462967 33 H 2.156081 3.236296 2.130735 6.559083 13.931653 34 H 4.291591 4.146123 3.645471 5.931732 13.359233 35 H 6.975621 5.763985 6.178512 7.780163 14.416541 36 H 6.306703 4.799084 4.185797 2.531852 9.746822 37 H 9.151593 8.854241 7.615164 3.337770 7.671017 38 H 11.036220 10.480383 9.315335 4.057378 5.611775 39 H 13.308294 12.559976 11.473305 5.815990 3.480058 40 H 12.717736 11.312681 10.593341 4.891678 3.498161 41 H 10.295675 8.927603 8.186230 2.534182 5.635307 42 H 4.216853 2.537917 2.064780 4.714952 11.913129 43 H 3.964734 3.246368 2.074579 4.480706 11.714497 11 12 13 14 15 11 C 0.000000 12 C 2.110550 0.000000 13 C 3.501528 2.526573 0.000000 14 C 4.382087 3.301078 1.564084 0.000000 15 C 4.316024 3.887084 2.600785 1.572602 0.000000 16 C 4.410901 4.053449 3.602912 2.572523 1.397803 17 C 4.993420 5.115791 4.759024 3.834742 2.385997 18 C 5.511093 5.938158 5.181144 4.374402 2.802035 19 C 5.449078 5.850704 4.571520 3.909722 2.471337 20 C 4.837802 4.877471 3.287374 2.614645 1.399718 21 C 5.726631 4.657193 2.479902 1.483747 2.438163 22 C 6.868118 5.514229 3.536506 2.575036 3.632250 23 C 8.826599 7.139196 5.575541 4.726657 5.858040 24 C 9.035230 7.575249 5.621334 4.795069 5.777866 25 C 10.398541 8.995478 6.941195 6.173680 7.065415 26 C 11.462464 9.914217 8.021444 7.285160 8.268062 27 C 12.734969 11.239738 9.264328 8.555741 9.476653 28 C 13.036281 11.714910 9.554832 8.860062 9.640135 29 C 12.121392 10.959555 8.678256 7.981746 8.639908 30 C 10.781887 9.598680 7.341842 6.606955 7.301062 31 C 14.409076 13.118847 10.926813 10.257001 10.999205 32 H 1.078940 3.152221 4.488869 5.340457 5.072712 33 H 3.166803 1.077005 2.850880 3.410848 4.278291 34 H 4.456576 3.756313 3.814403 2.802338 2.179729 35 H 6.283482 6.882481 6.248888 5.457697 3.885860 36 H 6.006180 5.262862 2.876223 2.195799 2.669356 37 H 9.644157 7.848634 6.484016 5.670416 6.821656 38 H 11.401256 9.716277 8.036262 7.309836 8.393040 39 H 13.570147 11.990462 10.118060 9.425119 10.398358 40 H 12.539011 11.524682 9.155119 8.489516 9.018720 41 H 10.131925 9.114228 6.762673 6.032705 6.584709 42 H 3.781710 3.336253 1.084868 2.198731 2.873845 43 H 4.119089 2.746686 1.088629 2.162337 3.522166 16 17 18 19 20 16 C 0.000000 17 C 1.383114 0.000000 18 C 2.440024 1.394722 0.000000 19 C 2.849379 2.420793 1.398748 0.000000 20 C 2.385406 2.686839 2.340620 1.370397 0.000000 21 C 3.592055 4.693541 4.970604 4.250536 2.957975 22 C 4.570449 5.701806 6.072143 5.438599 4.226748 23 C 6.532889 7.688731 8.215415 7.726246 6.580142 24 C 6.649077 7.690739 7.978501 7.302793 6.207428 25 C 7.972041 8.925208 9.085840 8.333440 7.324537 26 C 9.095829 10.095909 10.349812 9.662618 8.634797 27 C 10.336006 11.274513 11.435190 10.694975 9.728696 28 C 10.578510 11.409445 11.399070 10.561301 9.690232 29 C 9.638538 10.395900 10.271791 9.366812 8.550843 30 C 8.300970 9.111557 9.056861 8.178246 7.291282 31 C 11.945354 12.730702 12.658186 11.794918 10.978870 32 H 5.067239 5.404308 5.798671 5.810797 5.416389 33 H 4.403484 5.597918 6.542178 6.486738 5.427660 34 H 1.079910 2.128756 3.402595 3.928264 3.390368 35 H 3.395856 2.130170 1.086810 2.180312 3.351306 36 H 3.978591 4.858943 4.825245 3.852374 2.631563 37 H 7.395968 8.561309 9.162781 8.742391 7.609781 38 H 9.129944 10.204847 10.598374 10.004424 8.923566 39 H 11.212093 12.180953 12.402034 11.702247 10.718401 40 H 10.054329 10.710489 10.447843 9.477987 8.764982 41 H 7.641651 8.374041 8.206579 7.259257 6.426585 42 H 4.072111 5.037779 5.169554 4.314941 3.073511 43 H 4.468436 5.713111 6.209716 5.597638 4.274192 21 22 23 24 25 21 C 0.000000 22 C 1.373579 0.000000 23 C 3.769961 2.411952 0.000000 24 C 3.513592 2.221569 1.418899 0.000000 25 C 4.805859 3.614332 2.564842 1.473839 0.000000 26 C 6.003911 4.718543 3.009063 2.502248 1.403794 27 C 7.215405 5.985948 4.393995 3.773891 2.421789 28 C 7.430391 6.346289 5.212359 4.262450 2.788663 29 C 6.511026 5.585880 4.982273 3.765083 2.422819 30 C 5.142350 4.203780 3.814585 2.490003 1.405109 31 C 8.813590 7.761090 6.613543 5.690727 4.216949 32 H 6.661665 7.854813 9.870021 10.035251 11.380762 33 H 4.660579 5.271134 6.583374 7.193005 8.629700 34 H 3.946961 4.725191 6.412847 6.758244 8.145891 35 H 6.015389 7.078029 9.170902 8.906091 9.956812 36 H 1.084486 2.076032 4.430966 3.839146 4.913797 37 H 4.813768 3.472211 1.078768 2.247992 2.945021 38 H 6.165462 4.815132 2.695581 2.737579 2.168753 39 H 8.134412 6.859815 5.035619 4.642556 3.400795 40 H 7.006501 6.236011 5.926774 4.631147 3.403092 41 H 4.551158 3.849809 4.107677 2.695309 2.156766 42 H 2.688986 3.858738 6.038154 5.836930 7.030435 43 H 2.739611 3.430784 5.132238 5.300852 6.610827 26 27 28 29 30 26 C 0.000000 27 C 1.386406 0.000000 28 C 2.409657 1.403032 0.000000 29 C 2.800526 2.438596 1.404501 0.000000 30 C 2.426215 2.797962 2.407808 1.384307 0.000000 31 C 3.714210 2.448893 1.428286 2.449116 3.711794 32 H 12.476671 13.734222 13.988787 13.030339 11.703064 33 H 9.431535 10.782300 11.372532 10.728789 9.372243 34 H 9.156810 10.450962 10.830298 10.000227 8.643554 35 H 11.221779 12.265224 12.175447 11.026397 9.861909 36 H 6.226500 7.314489 7.325252 6.256635 4.949736 37 H 2.868254 4.196267 5.247237 5.302588 4.323201 38 H 1.080044 2.124958 3.380815 3.880444 3.413692 39 H 2.142191 1.080488 2.161768 3.418563 3.878447 40 H 3.881461 3.418414 2.162927 1.080944 2.142354 41 H 3.405349 3.878117 3.387373 2.135159 1.080163 42 H 8.196477 9.353968 9.495792 8.519093 7.235663 43 H 7.571430 8.826189 9.220026 8.460121 7.144885 31 32 33 34 35 31 C 0.000000 32 H 15.348934 0.000000 33 H 12.784919 4.180140 0.000000 34 H 12.223293 5.177988 3.908463 0.000000 35 H 13.394479 6.430142 7.512961 4.255093 0.000000 36 H 8.648397 6.850211 5.433542 4.565506 5.822736 37 H 6.574117 10.702438 7.187054 7.170720 10.102779 38 H 4.571686 12.443981 9.130742 9.064080 11.498765 39 H 2.677412 14.588186 11.465959 11.259991 13.236292 40 H 2.676479 13.399649 11.378882 10.512060 11.143345 41 H 4.581422 11.006913 9.000060 8.093850 8.992211 42 H 10.819162 4.628351 3.823740 4.516829 6.203306 43 H 10.591646 5.146195 2.731197 4.508773 7.286549 36 37 38 39 40 36 H 0.000000 37 H 5.506727 0.000000 38 H 6.560363 2.195719 0.000000 39 H 8.301154 4.626713 2.441783 0.000000 40 H 6.598500 6.324933 4.961354 4.313188 0.000000 41 H 4.179847 4.823156 4.310571 4.958603 2.460946 42 H 2.657378 7.008524 8.340819 10.260611 8.884233 43 H 3.279837 5.958167 7.501222 9.617125 9.018869 41 42 43 41 H 0.000000 42 H 6.553875 0.000000 43 H 6.696377 1.772255 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): 0.3083234 0.0584477 0.0548593 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 2789.7556962329 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.17D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.25D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.021696 0.003900 -0.000474 Rot= 0.999999 -0.000501 -0.000061 -0.001318 Ang= -0.16 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38042163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2164. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1796 1301. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2164. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2704 597. Error on total polarization charges = 0.02502 SCF Done: E(RB3LYP) = -1755.13027790 A.U. after 20 cycles NFock= 20 Conv=0.12D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000198286 -0.000194197 -0.002653103 2 9 -0.000175789 0.002032744 0.002353629 3 9 0.005555095 0.004809392 -0.002052297 4 8 -0.000666573 0.001515768 0.000301471 5 1 -0.001308287 0.000216626 -0.001175833 6 7 -0.000278838 -0.002354885 0.001246103 7 7 -0.001180535 0.003732423 0.001464766 8 7 0.000564298 0.003537946 -0.000094765 9 7 -0.001067826 -0.002785903 0.002008617 10 7 0.000438381 -0.000037212 -0.001992843 11 6 -0.001271175 -0.003918070 0.006011535 12 6 0.002338223 0.000389272 -0.006135887 13 6 -0.000977457 -0.000803933 -0.003916428 14 6 0.000013527 0.005056912 -0.000942754 15 6 0.000595132 -0.000060466 0.002431616 16 6 0.000106170 -0.000815982 -0.000021531 17 6 -0.000100879 0.002060565 -0.002495045 18 6 0.000438010 -0.001999558 -0.002031182 19 6 -0.001325320 -0.004645575 -0.001603530 20 6 -0.002033279 -0.001343079 0.000896351 21 6 -0.000300578 -0.002344805 0.004670865 22 6 0.002328572 0.002515610 -0.004410345 23 6 -0.000476252 -0.000667715 0.004251058 24 6 -0.000517346 0.000541237 0.001052152 25 6 0.000125383 -0.001100200 -0.000742482 26 6 -0.000466656 0.002818983 -0.000119063 27 6 0.000059139 0.001957662 -0.001531843 28 6 -0.000286714 0.000983249 0.000816303 29 6 0.000310388 -0.003221445 0.000260812 30 6 0.000343603 -0.001497986 -0.000303793 31 6 -0.000762843 -0.000254745 0.003678828 32 1 -0.000106967 0.000106858 -0.000151135 33 1 -0.000181317 -0.000990061 -0.000533868 34 1 0.000928917 -0.000979139 -0.000390624 35 1 -0.000519496 0.000517435 -0.000395509 36 1 -0.000306410 -0.002961598 0.000374360 37 1 -0.000429156 -0.000069218 0.000964593 38 1 0.000357563 -0.001158629 -0.000316198 39 1 -0.000218815 -0.000125626 0.001321211 40 1 -0.000227453 0.000749873 0.000741051 41 1 0.000361957 -0.000005858 -0.001375546 42 1 -0.000255988 0.001256054 -0.000409743 43 1 0.000379304 -0.000462722 0.000950026 ------------------------------------------------------------------- Cartesian Forces: Max 0.006135887 RMS 0.001932144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010873690 RMS 0.002185328 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= 1.42D-03 DEPred=-2.03D-03 R=-6.97D-01 Trust test=-6.97D-01 RLast= 4.55D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00680 0.01004 0.01075 0.01089 Eigenvalues --- 0.01363 0.01392 0.01478 0.01511 0.01608 Eigenvalues --- 0.01690 0.01711 0.01758 0.01772 0.01907 Eigenvalues --- 0.01974 0.02047 0.02055 0.02086 0.02114 Eigenvalues --- 0.02121 0.02155 0.02156 0.02162 0.02176 Eigenvalues --- 0.02188 0.02191 0.02209 0.02214 0.02265 Eigenvalues --- 0.02283 0.02325 0.02413 0.02437 0.02482 Eigenvalues --- 0.02519 0.03088 0.04329 0.05433 0.06572 Eigenvalues --- 0.06866 0.07317 0.09383 0.10691 0.12812 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16059 Eigenvalues --- 0.16117 0.17043 0.19447 0.22002 0.22058 Eigenvalues --- 0.22137 0.22974 0.23498 0.23525 0.23709 Eigenvalues --- 0.23804 0.24069 0.24494 0.24962 0.24997 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25540 0.26466 0.26973 0.27829 0.31272 Eigenvalues --- 0.33341 0.34572 0.34709 0.35090 0.35172 Eigenvalues --- 0.35259 0.35512 0.35540 0.35568 0.35704 Eigenvalues --- 0.35723 0.36001 0.36033 0.36112 0.36161 Eigenvalues --- 0.38641 0.40987 0.41101 0.41403 0.42228 Eigenvalues --- 0.42402 0.42955 0.43981 0.45154 0.45237 Eigenvalues --- 0.45952 0.46373 0.46507 0.46658 0.47425 Eigenvalues --- 0.47959 0.48575 0.50130 0.50481 0.51931 Eigenvalues --- 0.52747 0.53490 0.54012 0.54230 0.55068 Eigenvalues --- 0.59028 0.62479 1.30771 RFO step: Lambda=-9.99091911D-04 EMin= 2.29622189D-03 Quartic linear search produced a step of -0.62575. Iteration 1 RMS(Cart)= 0.08377698 RMS(Int)= 0.00364365 Iteration 2 RMS(Cart)= 0.00573684 RMS(Int)= 0.00007771 Iteration 3 RMS(Cart)= 0.00002561 RMS(Int)= 0.00007634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36498 0.00163 0.00948 -0.00522 0.00428 3.36926 R2 3.15765 0.00479 0.02669 -0.01491 0.01177 3.16942 R3 2.59796 -0.00259 -0.01531 0.01015 -0.00516 2.59280 R4 2.63949 0.00391 -0.01968 0.01994 0.00025 2.63975 R5 1.82388 0.00135 0.00078 0.00014 0.00093 1.82481 R6 2.67870 -0.00139 0.00651 -0.00802 -0.00151 2.67719 R7 2.57858 -0.00074 -0.00044 -0.00083 -0.00126 2.57732 R8 2.50796 -0.00520 -0.00626 -0.00112 -0.00738 2.50058 R9 2.57699 -0.00285 0.00037 -0.00478 -0.00442 2.57257 R10 2.49564 0.00016 -0.00087 0.00088 0.00002 2.49566 R11 2.54365 0.00363 0.00590 -0.00011 0.00578 2.54943 R12 2.74685 -0.00183 -0.00537 0.00211 -0.00326 2.74359 R13 2.54620 0.00241 -0.00623 0.00822 0.00200 2.54819 R14 2.51547 0.00131 0.01099 -0.00740 0.00358 2.51905 R15 2.18634 -0.00195 -0.00096 -0.00009 -0.00105 2.18530 R16 2.03890 0.00015 0.00087 -0.00085 0.00001 2.03892 R17 2.03524 0.00056 0.00138 -0.00026 0.00112 2.03637 R18 2.95569 -0.00064 -0.00523 0.00399 -0.00124 2.95445 R19 2.05010 0.00108 0.00170 -0.00095 0.00074 2.05085 R20 2.05721 0.00107 0.00244 -0.00028 0.00216 2.05937 R21 2.97179 -0.00001 0.00387 -0.00606 -0.00219 2.96960 R22 2.80387 0.00380 -0.00165 0.00611 0.00445 2.80833 R23 2.64146 0.00255 0.00140 0.00314 0.00465 2.64611 R24 2.64508 0.00179 -0.00131 0.00023 -0.00111 2.64397 R25 2.61371 0.00123 0.00303 -0.00129 0.00187 2.61558 R26 2.04073 0.00104 0.00180 -0.00022 0.00158 2.04231 R27 2.63564 -0.00470 0.00290 -0.00927 -0.00635 2.62930 R28 2.64325 -0.00127 -0.02092 0.01613 -0.00488 2.63837 R29 2.05377 0.00081 -0.00004 0.00136 0.00132 2.05510 R30 2.58967 0.00112 -0.00873 0.00890 0.00005 2.58972 R31 2.59569 0.00210 0.00849 -0.00369 0.00480 2.60049 R32 2.04938 -0.00290 -0.00161 -0.00091 -0.00251 2.04687 R33 2.68133 -0.00058 -0.01682 0.01301 -0.00382 2.67751 R34 2.03858 0.00067 0.00056 0.00067 0.00123 2.03981 R35 2.78515 0.00012 0.00127 -0.00078 0.00049 2.78564 R36 2.65279 -0.00051 -0.00058 -0.00016 -0.00074 2.65205 R37 2.65527 -0.00164 -0.00098 -0.00166 -0.00264 2.65263 R38 2.61993 0.00139 -0.00002 0.00205 0.00203 2.62196 R39 2.04099 0.00123 0.00293 -0.00043 0.00250 2.04349 R40 2.65135 -0.00129 -0.00008 -0.00187 -0.00196 2.64939 R41 2.04183 0.00110 0.00228 -0.00004 0.00224 2.04406 R42 2.65412 -0.00074 -0.00126 -0.00001 -0.00127 2.65286 R43 2.69907 0.00152 0.00100 0.00156 0.00256 2.70163 R44 2.61596 0.00181 0.00151 0.00129 0.00280 2.61876 R45 2.04269 0.00088 0.00207 -0.00026 0.00181 2.04450 R46 2.04121 0.00107 0.00160 0.00056 0.00216 2.04337 A1 1.54636 0.00234 -0.00082 0.00778 0.00696 1.55332 A2 1.92893 -0.00083 -0.00506 0.00234 -0.00272 1.92621 A3 1.80234 -0.00272 -0.00076 -0.01170 -0.01246 1.78988 A4 1.80054 -0.00389 -0.00147 -0.01224 -0.01370 1.78684 A5 1.90857 0.00090 -0.00204 0.00593 0.00389 1.91246 A6 2.12436 -0.00239 -0.00518 -0.00138 -0.00653 2.11783 A7 2.25025 0.00149 0.00715 -0.00454 0.00264 2.25289 A8 1.95605 0.00367 0.00419 0.00682 0.01099 1.96704 A9 1.99213 0.00457 0.00274 0.01462 0.01737 2.00950 A10 2.15944 -0.00223 -0.00138 -0.00707 -0.00845 2.15099 A11 2.13156 -0.00234 -0.00134 -0.00758 -0.00892 2.12264 A12 1.92119 0.00114 0.00153 0.00337 0.00488 1.92608 A13 2.21964 -0.00150 -0.00226 -0.00454 -0.00678 2.21285 A14 2.14230 0.00037 0.00076 0.00117 0.00194 2.14424 A15 1.95921 0.00147 0.00700 -0.00181 0.00521 1.96442 A16 1.88460 -0.00084 -0.00446 0.00086 -0.00363 1.88097 A17 1.89425 0.00012 0.00601 -0.00507 0.00096 1.89521 A18 1.93572 -0.00092 -0.00589 0.00227 -0.00362 1.93210 A19 1.88246 -0.00020 -0.00132 0.00055 -0.00071 1.88174 A20 1.90682 0.00040 -0.00128 0.00317 0.00190 1.90871 A21 1.82475 0.00440 0.00188 -0.00253 -0.00058 1.82417 A22 1.97485 -0.00397 -0.01287 -0.00443 -0.01723 1.95762 A23 1.96362 -0.00491 -0.01054 -0.00344 -0.01391 1.94970 A24 1.95517 -0.00419 -0.00951 0.00828 -0.00120 1.95397 A25 1.90035 -0.00034 0.01679 -0.00543 0.01123 1.91158 A26 1.84643 0.00860 0.01423 0.00734 0.02148 1.86791 A27 2.09249 -0.00909 -0.00120 -0.00670 -0.00784 2.08465 A28 2.14848 0.01087 -0.00719 0.01573 0.00860 2.15708 A29 2.04221 -0.00179 0.00772 -0.00903 -0.00102 2.04119 A30 2.06267 0.00213 0.01004 -0.00442 0.00598 2.06864 A31 2.14159 -0.00141 -0.00343 0.00365 0.00012 2.14171 A32 2.07853 -0.00072 -0.00715 0.00107 -0.00619 2.07234 A33 2.04934 0.00128 0.00615 -0.00147 0.00454 2.05388 A34 2.08880 -0.00136 0.00038 -0.00352 -0.00327 2.08553 A35 2.14496 0.00007 -0.00681 0.00491 -0.00169 2.14327 A36 2.09665 -0.00175 -0.02507 0.01663 -0.00842 2.08823 A37 2.05500 0.00106 0.01432 -0.00953 0.00483 2.05983 A38 2.13123 0.00070 0.01034 -0.00700 0.00338 2.13461 A39 2.01400 0.00507 0.05446 -0.03540 0.01881 2.03281 A40 2.02593 0.00585 0.02002 -0.01057 0.00927 2.03520 A41 2.05315 -0.00207 0.02092 -0.01743 0.00332 2.05647 A42 2.20407 -0.00374 -0.04150 0.02816 -0.01366 2.19042 A43 2.24437 -0.00265 -0.00325 0.00118 -0.00207 2.24230 A44 2.03607 0.00210 0.00475 -0.00361 0.00114 2.03721 A45 2.00269 0.00055 -0.00146 0.00241 0.00095 2.00363 A46 1.97090 -0.00404 -0.00344 -0.00844 -0.01186 1.95903 A47 2.19444 0.00104 -0.00115 0.00454 0.00340 2.19783 A48 2.11605 0.00302 0.00503 0.00365 0.00870 2.12474 A49 1.96419 -0.00165 -0.00475 -0.00088 -0.00562 1.95858 A50 2.08840 0.00164 0.00275 0.00323 0.00603 2.09443 A51 2.23059 0.00001 0.00191 -0.00240 -0.00045 2.23014 A52 1.98724 -0.00032 0.00473 -0.00533 -0.00065 1.98659 A53 2.11601 -0.00054 -0.00869 0.00657 -0.00212 2.11390 A54 2.17991 0.00086 0.00397 -0.00131 0.00266 2.18256 A55 2.10825 0.00273 0.00564 0.00226 0.00790 2.11615 A56 2.08957 -0.00134 -0.00052 -0.00293 -0.00346 2.08611 A57 2.08536 -0.00139 -0.00511 0.00067 -0.00444 2.08092 A58 2.10215 0.00086 0.00307 -0.00035 0.00272 2.10487 A59 2.11362 -0.00062 -0.00329 0.00089 -0.00240 2.11122 A60 2.06740 -0.00024 0.00021 -0.00054 -0.00033 2.06707 A61 2.08571 0.00090 0.00307 -0.00030 0.00277 2.08848 A62 2.09494 0.00035 0.00139 0.00085 0.00224 2.09718 A63 2.10254 -0.00125 -0.00446 -0.00055 -0.00502 2.09752 A64 2.10470 -0.00207 -0.00682 0.00036 -0.00647 2.09823 A65 2.08998 0.00058 0.00234 0.00004 0.00238 2.09235 A66 2.08851 0.00149 0.00448 -0.00040 0.00409 2.09260 A67 2.08384 0.00147 0.00451 0.00013 0.00464 2.08848 A68 2.10164 -0.00137 -0.00446 -0.00072 -0.00518 2.09646 A69 2.09771 -0.00010 -0.00005 0.00059 0.00054 2.09825 A70 2.10461 0.00023 0.00129 -0.00051 0.00078 2.10539 A71 2.09166 -0.00107 -0.00510 0.00040 -0.00470 2.08696 A72 2.08691 0.00084 0.00381 0.00011 0.00392 2.09083 A73 3.12762 0.00135 0.01171 0.00217 0.01388 3.14150 A74 3.14079 0.00006 0.00082 -0.00089 -0.00007 3.14072 D1 -0.00162 -0.00025 -0.00998 0.02259 0.01257 0.01095 D2 3.07572 0.00024 -0.00117 0.01827 0.01708 3.09280 D3 -0.00336 0.00024 0.00902 -0.02298 -0.01401 -0.01737 D4 3.14120 -0.00007 -0.00351 -0.00479 -0.00833 3.13287 D5 -2.87518 0.00201 0.01921 0.00418 0.02337 -2.85181 D6 -0.74305 -0.00249 0.00164 0.01012 0.01180 -0.73125 D7 1.34854 0.00228 0.00345 0.01399 0.01742 1.36596 D8 0.00307 -0.00008 -0.00204 0.00558 0.00355 0.00662 D9 3.13310 0.00015 0.00135 0.00209 0.00344 3.13654 D10 -0.00177 0.00002 -0.00009 -0.00180 -0.00186 -0.00363 D11 -3.13190 -0.00022 -0.00538 -0.00149 -0.00684 -3.13874 D12 0.00174 -0.00009 -0.00310 0.00531 0.00217 0.00392 D13 -3.13713 0.00001 0.00429 -0.00159 0.00275 -3.13439 D14 -0.00301 0.00010 0.00321 -0.00681 -0.00361 -0.00662 D15 -3.13325 -0.00011 -0.00012 -0.00338 -0.00350 -3.13675 D16 0.00006 0.00005 0.00206 -0.00222 -0.00016 -0.00011 D17 3.13079 0.00026 0.00707 -0.00256 0.00451 3.13530 D18 3.13868 -0.00008 -0.00616 0.00532 -0.00081 3.13786 D19 -0.01378 0.00014 -0.00115 0.00498 0.00386 -0.00992 D20 1.78592 -0.00073 -0.00649 0.00079 -0.00568 1.78024 D21 -0.35317 0.00007 -0.00047 -0.00149 -0.00196 -0.35513 D22 -2.41826 -0.00001 0.00026 -0.00296 -0.00273 -2.42099 D23 -1.35238 -0.00060 0.00258 -0.00759 -0.00498 -1.35736 D24 2.79172 0.00020 0.00860 -0.00987 -0.00126 2.79045 D25 0.72663 0.00013 0.00933 -0.01133 -0.00203 0.72460 D26 0.00644 0.00020 0.00812 -0.01548 -0.00741 -0.00097 D27 -3.07416 -0.00020 -0.00006 -0.01145 -0.01152 -3.08568 D28 -0.00909 -0.00003 -0.00123 -0.00214 -0.00339 -0.01247 D29 3.14019 0.00002 -0.00174 0.00755 0.00576 -3.13724 D30 1.13148 0.00036 0.01158 -0.02940 -0.01780 1.11368 D31 -1.01349 0.00475 0.03125 -0.02708 0.00420 -1.00929 D32 -3.04950 -0.00314 0.00881 -0.03754 -0.02879 -3.07829 D33 -3.04181 -0.00035 0.00649 -0.02795 -0.02142 -3.06323 D34 1.09640 0.00403 0.02617 -0.02562 0.00058 1.09698 D35 -0.93961 -0.00386 0.00372 -0.03608 -0.03241 -0.97202 D36 -0.95443 -0.00053 0.00072 -0.02240 -0.02167 -0.97610 D37 -3.09940 0.00385 0.02039 -0.02007 0.00033 -3.09907 D38 1.14777 -0.00404 -0.00206 -0.03054 -0.03265 1.11512 D39 -0.12151 0.00144 0.07920 0.02658 0.10575 -0.01576 D40 3.02097 0.00313 0.11033 0.01989 0.13033 -3.13188 D41 1.93597 0.00144 0.06670 0.02607 0.09261 2.02857 D42 -1.20473 0.00314 0.09783 0.01938 0.11718 -1.08755 D43 -2.27897 0.00404 0.09059 0.02851 0.11908 -2.15989 D44 0.86351 0.00574 0.12172 0.02181 0.14366 1.00717 D45 0.10334 0.00162 0.01396 -0.00549 0.00851 0.11185 D46 -3.05036 0.00156 0.01841 -0.00830 0.01014 -3.04022 D47 -1.91099 -0.00074 0.00746 0.00296 0.01036 -1.90063 D48 1.21850 -0.00079 0.01190 0.00016 0.01199 1.23048 D49 2.26786 -0.00045 0.00107 -0.00808 -0.00697 2.26089 D50 -0.88584 -0.00050 0.00552 -0.01089 -0.00534 -0.89118 D51 3.14128 0.00050 0.01273 0.00122 0.01392 -3.12798 D52 -0.03110 0.00074 -0.00229 0.01287 0.01055 -0.02055 D53 -0.00115 -0.00109 -0.01695 0.00753 -0.00904 -0.01019 D54 3.10965 -0.00085 -0.03197 0.01917 -0.01242 3.09724 D55 0.03134 0.00372 0.02224 0.01614 0.03845 0.06979 D56 -3.10220 -0.00119 -0.01183 -0.00957 -0.02130 -3.12351 D57 -3.10939 0.00538 0.05276 0.00963 0.06247 -3.04692 D58 0.04026 0.00047 0.01869 -0.01609 0.00271 0.04297 D59 3.10843 0.00125 0.01388 0.01285 0.02686 3.13528 D60 -0.04786 0.00063 0.00111 0.00576 0.00706 -0.04080 D61 -0.00352 0.00103 0.02826 0.00158 0.02999 0.02648 D62 3.12339 0.00041 0.01548 -0.00551 0.01019 3.13358 D63 -3.09535 -0.00036 -0.00134 -0.01805 -0.01919 -3.11454 D64 0.07203 -0.00054 0.01097 -0.02244 -0.01138 0.06064 D65 0.06125 0.00026 0.01161 -0.01082 0.00089 0.06214 D66 -3.05456 0.00007 0.02392 -0.01522 0.00870 -3.04586 D67 -0.02254 -0.00078 -0.00968 0.00275 -0.00695 -0.02949 D68 3.09211 -0.00059 -0.02249 0.00732 -0.01509 3.07702 D69 3.12189 -0.00463 -0.04005 -0.01537 -0.05527 3.06662 D70 -0.02787 0.00039 -0.00546 0.01073 0.00517 -0.02270 D71 0.06017 -0.00006 -0.00659 0.01282 0.00623 0.06640 D72 3.13254 0.00023 0.00265 0.00777 0.01043 -3.14021 D73 -3.06951 -0.00001 -0.01098 0.01562 0.00463 -3.06487 D74 0.00287 0.00027 -0.00174 0.01057 0.00883 0.01169 D75 0.00792 -0.00019 -0.00669 0.01992 0.01322 0.02114 D76 3.14151 -0.00026 -0.00621 0.00987 0.00363 -3.13804 D77 -3.13693 0.00015 0.00710 -0.00008 0.00701 -3.12992 D78 -0.00334 0.00008 0.00758 -0.01013 -0.00258 -0.00592 D79 -3.01187 -0.00005 0.00430 -0.01152 -0.00722 -3.01909 D80 0.12797 -0.00008 0.00464 -0.01238 -0.00775 0.12022 D81 0.13829 0.00002 0.00373 -0.00071 0.00302 0.14131 D82 -3.00506 -0.00001 0.00407 -0.00157 0.00249 -3.00257 D83 3.13817 0.00001 0.00292 -0.00237 0.00054 3.13871 D84 0.00284 0.00006 0.00514 -0.00322 0.00192 0.00476 D85 -0.00168 0.00004 0.00258 -0.00151 0.00107 -0.00060 D86 -3.13701 0.00010 0.00480 -0.00236 0.00245 -3.13456 D87 -3.13912 -0.00003 -0.00277 0.00147 -0.00130 -3.14042 D88 0.00595 -0.00004 -0.00371 0.00248 -0.00123 0.00472 D89 0.00074 -0.00006 -0.00243 0.00062 -0.00181 -0.00107 D90 -3.13737 -0.00007 -0.00337 0.00163 -0.00174 -3.13911 D91 0.00089 0.00000 -0.00077 0.00113 0.00037 0.00126 D92 -3.13915 0.00002 0.00005 0.00049 0.00054 -3.13862 D93 3.13638 -0.00005 -0.00295 0.00196 -0.00098 3.13540 D94 -0.00366 -0.00004 -0.00214 0.00132 -0.00081 -0.00447 D95 0.00083 -0.00004 -0.00122 0.00012 -0.00110 -0.00026 D96 -3.14147 -0.00000 -0.00040 0.00042 0.00002 -3.14146 D97 3.14087 -0.00005 -0.00203 0.00077 -0.00126 3.13961 D98 -0.00144 -0.00001 -0.00121 0.00106 -0.00015 -0.00158 D99 -0.00175 0.00002 0.00137 -0.00100 0.00037 -0.00138 D100 3.13857 0.00004 0.00170 -0.00053 0.00117 3.13974 D101 3.14055 -0.00002 0.00054 -0.00129 -0.00074 3.13981 D102 -0.00231 0.00001 0.00087 -0.00082 0.00006 -0.00225 D103 0.00095 0.00003 0.00048 0.00062 0.00109 0.00205 D104 3.13907 0.00003 0.00140 -0.00039 0.00101 3.14008 D105 -3.13937 0.00001 0.00015 0.00015 0.00030 -3.13907 D106 -0.00125 0.00001 0.00108 -0.00086 0.00021 -0.00104 Item Value Threshold Converged? Maximum Force 0.010874 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.550079 0.001800 NO RMS Displacement 0.085213 0.001200 NO Predicted change in Energy=-1.394899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.124476 5.356933 7.707835 2 9 0 -0.411842 7.460935 1.409123 3 9 0 2.899185 10.223036 4.759791 4 8 0 2.653231 5.947766 4.997955 5 1 0 1.715837 5.746621 4.882604 6 7 0 5.332641 5.979551 1.738077 7 7 0 4.997347 8.075711 2.530577 8 7 0 4.776121 7.152671 3.506443 9 7 0 1.857017 7.739730 8.741357 10 7 0 0.004439 9.096257 16.005252 11 6 0 5.321491 7.321695 1.495931 12 6 0 4.981537 5.914274 3.012226 13 6 0 4.377436 7.549481 4.844891 14 6 0 2.848232 7.347292 5.099763 15 6 0 1.970319 8.144717 4.068832 16 6 0 1.141311 7.444393 3.183943 17 6 0 0.388603 8.164965 2.272926 18 6 0 0.384994 9.555685 2.230779 19 6 0 1.222264 10.274708 3.085916 20 6 0 1.984654 9.539155 3.955271 21 6 0 2.498868 7.854037 6.452411 22 6 0 2.151978 7.134551 7.572998 23 6 0 1.700260 5.515386 9.322731 24 6 0 1.612808 6.871700 9.723113 25 6 0 1.265413 7.333367 11.079262 26 6 0 1.150538 6.431309 12.148203 27 6 0 0.826179 6.880974 13.420088 28 6 0 0.609918 8.248916 13.638172 29 6 0 0.721022 9.159993 12.575941 30 6 0 1.047391 8.700736 11.309855 31 6 0 0.275624 8.717460 14.946832 32 1 0 5.567980 7.751881 0.537645 33 1 0 4.870896 5.021992 3.606206 34 1 0 1.088889 6.365122 3.163024 35 1 0 -0.303114 10.044229 1.544841 36 1 0 2.524877 8.927847 6.591986 37 1 0 1.537299 4.635782 9.926788 38 1 0 1.318828 5.372950 12.003601 39 1 0 0.742200 6.179779 14.239411 40 1 0 0.552105 10.215053 12.745728 41 1 0 1.132167 9.400408 10.489797 42 1 0 4.654228 8.590368 4.978060 43 1 0 4.919353 6.936584 5.564814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.108692 0.000000 3 F 5.741959 5.460684 0.000000 4 O 2.823493 4.956215 4.288956 0.000000 5 H 2.881106 4.419385 4.631812 0.965646 0.000000 6 N 6.805732 5.941532 5.749750 4.219841 4.798289 7 N 6.515300 5.558321 3.739342 4.013849 4.661008 8 N 5.282763 5.604350 3.810631 2.860606 3.638149 9 N 2.611019 7.680306 4.806848 4.225889 4.345387 10 N 9.344743 14.693350 11.666601 11.751156 11.741475 11 C 7.257337 5.735681 4.993809 4.612100 5.191449 12 C 5.524687 5.835292 5.094664 3.060270 3.767122 13 C 4.252004 5.894873 3.056201 2.358348 3.214939 14 C 3.359671 4.925629 2.896219 1.416708 1.972719 15 C 4.586702 3.635423 2.378997 2.481175 2.545161 16 C 5.078356 2.358505 3.646131 2.795788 2.469405 17 C 6.358973 1.372051 4.089398 4.179748 3.797415 18 C 7.117125 2.387057 3.628005 5.081264 4.828280 19 C 6.808864 3.660500 2.369935 4.942265 4.896455 20 C 5.620700 4.067562 1.396893 3.798981 3.913505 21 C 2.819891 5.836225 2.938941 2.402735 2.742012 22 C 1.782937 6.683790 4.243959 2.879333 3.058560 23 C 1.677187 8.418511 6.664819 4.449583 4.446172 24 C 2.572482 8.577227 6.125421 4.925773 4.970608 25 C 4.001349 9.815347 7.138285 6.389696 6.412426 26 C 4.671157 10.900872 8.486672 7.322428 7.319651 27 C 6.052943 12.088521 9.511440 8.668409 8.658342 28 C 6.769516 12.296932 9.378889 9.171901 9.173032 29 C 6.334935 11.352004 8.183316 8.454448 8.475152 30 C 5.031469 10.084194 6.974947 7.070901 7.105151 31 C 8.192343 13.613267 10.626648 10.597375 10.591921 32 H 8.306931 6.049992 5.572754 5.625385 6.143186 33 H 4.947562 6.219561 5.680604 2.777060 3.479752 34 H 4.769087 2.555224 4.550861 2.447105 1.931984 35 H 8.114581 2.589141 4.541211 6.119231 5.803987 36 H 3.762561 6.135000 2.274766 3.382054 3.700909 37 H 2.405949 9.183206 7.731107 5.221111 5.168137 38 H 4.370690 10.936081 8.859665 7.154727 7.141838 39 H 6.726756 12.945634 10.529184 9.439829 9.417294 40 H 7.173148 11.706108 8.323704 9.091339 9.118655 41 H 5.007363 9.412979 6.052441 6.662935 6.717995 42 H 4.930154 6.299047 2.406953 3.314774 4.090250 43 H 3.859944 6.779849 3.940800 2.536611 3.484814 6 7 8 9 10 6 N 0.000000 7 N 2.265914 0.000000 8 N 2.193865 1.361344 0.000000 9 N 8.013995 6.967664 6.022469 0.000000 10 N 15.545285 14.406162 13.519124 7.618162 0.000000 11 C 1.363857 1.320645 2.090013 8.041985 15.554437 12 C 1.323251 2.214508 1.349101 6.776271 14.272885 13 C 3.609625 2.453010 1.451845 4.644475 12.085912 14 C 4.398174 3.427828 2.508645 3.794432 11.405074 15 C 4.628776 3.396158 3.028689 4.691411 12.134588 16 C 4.669426 3.961623 3.660731 5.611088 12.977176 17 C 5.431907 4.616803 4.668685 6.646628 13.769229 18 C 6.124598 4.853247 5.165636 6.917527 13.787386 19 C 6.095921 4.404003 4.749091 6.230011 13.030007 20 C 5.366167 3.639744 3.699870 5.114767 12.219634 21 C 5.811103 4.655354 3.789001 2.379981 9.950982 22 C 6.745143 5.865826 4.839765 1.348445 8.919816 23 C 8.422388 7.972415 6.780179 2.304404 7.768818 24 C 8.854032 8.039733 6.980865 1.333026 6.855712 25 C 10.277786 9.357265 8.348970 2.445593 5.381749 26 C 11.227858 10.488123 9.399215 3.717214 4.826211 27 C 12.553492 11.722094 10.675028 4.867301 3.502257 28 C 13.002554 11.943961 11.009584 5.078713 2.586051 29 C 12.200063 10.971416 10.135530 4.244016 3.503959 30 C 10.834535 9.647203 8.785965 2.859408 4.826068 31 C 14.406276 13.299244 12.392964 6.478016 1.156409 32 H 2.153502 2.098157 3.130471 9.004014 16.492640 33 H 2.149427 3.240088 2.135118 6.545177 13.929048 34 H 4.493169 4.313021 3.786007 5.796323 13.174139 35 H 6.951308 5.739480 6.165032 7.859181 14.494713 36 H 6.335331 4.830557 4.211879 2.545084 9.746310 37 H 9.124984 8.860530 7.618762 3.337958 7.693713 38 H 11.039006 10.515446 9.344623 4.066145 5.621730 39 H 13.318994 12.601493 11.507199 5.822788 3.488313 40 H 12.726405 11.343997 10.610602 4.885183 3.489433 41 H 10.292660 8.946710 8.191335 2.517997 5.637776 42 H 4.215934 2.524435 2.060943 4.765541 11.978123 43 H 3.966187 3.241958 2.074633 4.484792 11.739817 11 12 13 14 15 11 C 0.000000 12 C 2.096557 0.000000 13 C 3.486927 2.529329 0.000000 14 C 4.370958 3.310942 1.563427 0.000000 15 C 4.304363 3.893420 2.598227 1.571444 0.000000 16 C 4.509805 4.137400 3.638997 2.567757 1.400263 17 C 5.064406 5.167902 4.785877 3.835281 2.393223 18 C 5.468064 5.915974 5.176682 4.378998 2.807585 19 C 5.296415 5.757686 4.525038 3.907572 2.462230 20 C 4.701060 4.796916 3.236608 2.619140 1.399129 21 C 5.728637 4.664890 2.491163 1.486103 2.458721 22 C 6.856499 5.504191 3.545052 2.578162 3.651384 23 C 8.811065 7.123789 5.599631 4.744173 5.881306 24 C 9.035670 7.569742 5.647973 4.809139 5.806830 25 C 10.406350 8.994468 6.971281 6.185460 7.092341 26 C 11.474343 9.920179 8.062354 7.307646 8.299641 27 C 12.750984 11.248338 9.305500 8.575195 9.505372 28 C 13.057284 11.724860 9.591933 8.872846 9.666117 29 C 12.137144 10.961356 8.702427 7.981488 8.658084 30 C 10.792719 9.596485 7.362767 6.606064 7.320749 31 C 14.433838 13.131576 10.965320 10.269393 11.024106 32 H 1.078948 3.137557 4.473335 5.326691 5.056359 33 H 3.153558 1.077600 2.857630 3.424748 4.287048 34 H 4.648564 3.921569 3.878908 2.794799 2.182742 35 H 6.249062 6.865660 6.246731 5.462777 3.891938 36 H 6.030800 5.285024 2.895549 2.197599 2.699469 37 H 9.623596 7.829974 6.510123 5.689552 6.842206 38 H 11.411838 9.723852 8.083285 7.341668 8.430165 39 H 13.589340 12.003839 10.166023 9.451540 10.431199 40 H 12.556930 11.526388 9.173966 8.482749 9.032505 41 H 10.137116 9.104112 6.769244 6.017694 6.596063 42 H 3.765633 3.336632 1.085262 2.195830 2.868565 43 H 4.106803 2.750398 1.089773 2.162057 3.520560 16 17 18 19 20 16 C 0.000000 17 C 1.384105 0.000000 18 C 2.436820 1.391364 0.000000 19 C 2.833169 2.409764 1.396165 0.000000 20 C 2.386252 2.695564 2.352246 1.370422 0.000000 21 C 3.562815 4.692334 5.018591 4.338509 3.056101 22 C 4.514560 5.679965 6.125637 5.555074 4.347190 23 C 6.458964 7.644637 8.267390 7.859866 6.714256 24 C 6.581111 7.660059 8.052725 7.468960 6.365657 25 C 7.897074 8.888864 9.165669 8.517448 7.492266 26 C 9.021330 10.055209 10.426078 9.843877 8.802193 27 C 10.256482 11.229397 11.513009 10.884366 9.899028 28 C 10.498597 11.367711 11.484201 10.762384 9.864745 29 C 9.556649 10.356288 10.358179 9.568406 8.721037 30 C 8.222996 9.076737 9.143267 8.375031 7.461321 31 C 11.863207 12.686446 12.744120 12.000103 11.153940 32 H 5.166511 5.477936 5.743149 5.634145 5.264479 33 H 4.467229 5.634436 6.524530 6.416717 5.371871 34 H 1.080746 2.126526 3.397682 3.912621 3.391834 35 H 3.395905 2.130778 1.087510 2.180553 3.361422 36 H 3.966062 4.878518 4.898307 3.975344 2.760037 37 H 7.315126 8.506248 9.206619 8.870979 7.739652 38 H 9.061388 10.165959 10.671241 10.176525 9.087145 39 H 11.134716 12.135187 12.479246 11.891146 10.890024 40 H 9.972535 10.672824 10.536928 9.683214 8.932030 41 H 7.563173 8.342433 8.294201 7.455868 6.591360 42 H 4.107639 5.068952 5.167761 4.265629 3.012128 43 H 4.494442 5.733511 6.207729 5.563854 4.239865 21 22 23 24 25 21 C 0.000000 22 C 1.376120 0.000000 23 C 3.787585 2.426379 0.000000 24 C 3.528112 2.232216 1.416877 0.000000 25 C 4.816664 3.622073 2.565063 1.474097 0.000000 26 C 6.023636 4.736026 3.020663 2.507729 1.403403 27 C 7.231408 6.000876 4.406493 3.779749 2.424264 28 C 7.440378 6.356579 5.223415 4.269685 2.795698 29 C 6.508754 5.583860 4.982514 3.764333 2.423422 30 C 5.139888 4.199661 3.810690 2.486528 1.403711 31 C 8.822896 7.771727 6.626717 5.699311 4.225340 32 H 6.664408 7.845148 9.855907 10.039467 11.393547 33 H 4.663462 5.252701 6.555534 7.173082 8.613276 34 H 3.876206 4.601092 6.248025 6.600445 7.977185 35 H 6.060717 7.129682 9.220602 8.978855 10.035648 36 H 1.083156 2.077823 4.447680 3.855330 4.925877 37 H 4.832502 3.487408 1.079419 2.246445 2.946028 38 H 6.193868 4.840209 2.711613 2.744687 2.168062 39 H 8.156371 6.880416 5.053022 4.651200 3.404565 40 H 6.997865 6.229464 5.926385 4.630260 3.404414 41 H 4.534272 3.831689 4.096117 2.685738 2.153575 42 H 2.713203 3.887719 6.087496 5.892332 7.091458 43 H 2.736475 3.424961 5.148233 5.313087 6.627054 26 27 28 29 30 26 C 0.000000 27 C 1.387479 0.000000 28 C 2.411633 1.401997 0.000000 29 C 2.795204 2.432607 1.403831 0.000000 30 C 2.421522 2.795274 2.411760 1.385788 0.000000 31 C 3.718102 2.450865 1.429642 2.452619 3.717998 32 H 12.492508 13.755017 14.016177 13.053595 11.720774 33 H 9.423001 10.776263 11.367028 10.714507 9.354066 34 H 8.985634 10.273387 10.653958 9.825967 8.475121 35 H 11.295910 12.341110 12.259912 11.113770 9.949087 36 H 6.244443 7.327909 7.333264 6.254239 4.949024 37 H 2.882393 4.213042 5.262048 5.305922 4.321659 38 H 1.081367 2.126799 3.383129 3.876422 3.410150 39 H 2.145497 1.081673 2.158776 3.413101 3.876940 40 H 3.877097 3.412619 2.159976 1.081902 2.144806 41 H 3.400912 3.876569 3.392778 2.139821 1.081306 42 H 8.267305 9.425701 9.564025 8.574519 7.287872 43 H 7.602649 8.857906 9.245136 8.469087 7.149113 31 32 33 34 35 31 C 0.000000 32 H 15.380703 0.000000 33 H 12.782129 4.165847 0.000000 34 H 12.043796 5.373822 4.037819 0.000000 35 H 13.479934 6.382715 7.499499 4.253472 0.000000 36 H 8.654875 6.877384 5.447421 4.515241 5.892157 37 H 6.591871 10.682344 7.156241 6.995727 10.143740 38 H 4.575657 12.457237 9.124506 8.899049 11.568803 39 H 2.675437 14.611572 11.465236 11.083360 13.310851 40 H 2.676581 13.426224 11.364449 10.341098 11.234787 41 H 4.589689 11.019955 8.973988 7.930728 9.082223 42 H 10.888744 4.610345 3.829130 4.577960 6.202898 43 H 10.618757 5.133990 2.739372 4.557150 7.286412 36 37 38 39 40 36 H 0.000000 37 H 5.524314 0.000000 38 H 6.586155 2.214565 0.000000 39 H 8.319431 4.649174 2.445878 0.000000 40 H 6.589178 6.328136 4.958284 4.307048 0.000000 41 H 4.166040 4.814850 4.306608 4.958239 2.467659 42 H 2.693099 7.060022 8.416348 10.338642 8.933290 43 H 3.279287 5.979866 7.541002 9.657639 9.021459 41 42 43 41 H 0.000000 42 H 6.590928 0.000000 43 H 6.683462 1.774704 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): 0.3037664 0.0580807 0.0547170 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 2786.0435513584 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.39D-07 NBFU= 753 Lowest energy guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.024278 -0.002968 0.002197 Rot= 0.999999 -0.000125 -0.000296 -0.001201 Ang= -0.14 deg. B after Tr= -0.000027 -0.005981 0.002512 Rot= 1.000000 0.000378 -0.000211 0.000228 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2937 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3353 1322. Error on total polarization charges = 0.02479 SCF Done: E(RB3LYP) = -1755.13242104 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001236543 -0.001282872 -0.002311716 2 9 0.000723328 0.001025865 0.000860584 3 9 0.000748261 -0.001177320 0.001951337 4 8 -0.000331492 -0.000917444 0.000881385 5 1 0.000082376 0.000049936 -0.000030354 6 7 -0.000976390 0.001965447 0.001489072 7 7 -0.000561772 -0.002132601 -0.001062996 8 7 -0.000674669 0.000646369 0.003270333 9 7 -0.000666211 -0.000218628 0.000928708 10 7 0.000213531 -0.000219901 -0.000696982 11 6 0.001446671 0.001171668 -0.002910371 12 6 0.000447408 -0.000901790 -0.000117871 13 6 0.000036078 -0.000614661 -0.000990723 14 6 0.000222609 0.001799225 -0.001619531 15 6 0.000116301 -0.000182488 0.001137553 16 6 -0.000417346 0.000108451 0.000471576 17 6 -0.000537471 -0.000338425 -0.000574328 18 6 -0.000367667 0.000941597 -0.000379065 19 6 -0.000648796 -0.003875815 -0.000287096 20 6 0.001040397 0.000713013 -0.000851888 21 6 0.000115164 0.000455997 0.000467237 22 6 0.001317180 0.001202714 0.000124885 23 6 0.001370722 0.000238642 0.001815541 24 6 -0.000943315 0.000407873 -0.001221688 25 6 0.000156211 -0.000592207 -0.000352671 26 6 -0.000183595 0.000922246 0.000157328 27 6 0.000104147 0.000304940 -0.000923262 28 6 -0.000074853 0.000388398 0.000419295 29 6 0.000180002 -0.001011674 -0.000216786 30 6 -0.000064554 0.000168590 0.000357419 31 6 -0.000324935 0.000239770 0.000972020 32 1 0.000136805 0.000193678 -0.000458427 33 1 -0.000174665 -0.000224270 0.000103274 34 1 0.000099554 -0.000172056 -0.000810819 35 1 -0.000018940 0.000287835 -0.000043721 36 1 -0.000240905 0.000644218 -0.000346660 37 1 -0.000052257 -0.000004021 0.000265168 38 1 0.000171466 -0.000467841 -0.000111656 39 1 -0.000048457 -0.000119447 0.000348679 40 1 -0.000073219 0.000294609 0.000203031 41 1 0.000135147 -0.000047534 -0.000321313 42 1 -0.000208895 0.000449370 -0.000089744 43 1 -0.000036410 -0.000119455 0.000505245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875815 RMS 0.000906702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004761458 RMS 0.000775141 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -7.26D-04 DEPred=-1.39D-03 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 4.2426D-01 6.8249D-01 Trust test= 5.20D-01 RLast= 2.27D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00751 0.00997 0.01067 0.01089 Eigenvalues --- 0.01360 0.01400 0.01510 0.01525 0.01617 Eigenvalues --- 0.01691 0.01707 0.01756 0.01772 0.01913 Eigenvalues --- 0.01985 0.02051 0.02055 0.02114 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02168 0.02185 Eigenvalues --- 0.02190 0.02192 0.02206 0.02215 0.02275 Eigenvalues --- 0.02288 0.02329 0.02426 0.02441 0.02481 Eigenvalues --- 0.02521 0.03088 0.04317 0.05443 0.06611 Eigenvalues --- 0.06845 0.07436 0.09465 0.11694 0.12838 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16019 0.16055 Eigenvalues --- 0.16222 0.17114 0.19152 0.22002 0.22068 Eigenvalues --- 0.22147 0.22978 0.23498 0.23599 0.23703 Eigenvalues --- 0.23791 0.24090 0.24741 0.24970 0.24985 Eigenvalues --- 0.24992 0.24997 0.25000 0.25000 0.25109 Eigenvalues --- 0.25739 0.26561 0.26973 0.27955 0.33247 Eigenvalues --- 0.34303 0.34601 0.35030 0.35163 0.35181 Eigenvalues --- 0.35240 0.35516 0.35542 0.35573 0.35701 Eigenvalues --- 0.35732 0.36015 0.36035 0.36131 0.37793 Eigenvalues --- 0.38662 0.40733 0.41007 0.41425 0.42199 Eigenvalues --- 0.42207 0.43439 0.44517 0.45161 0.45259 Eigenvalues --- 0.45811 0.46334 0.46437 0.46999 0.47882 Eigenvalues --- 0.48051 0.48759 0.50067 0.50828 0.51986 Eigenvalues --- 0.52781 0.53520 0.54163 0.54378 0.55044 Eigenvalues --- 0.59123 0.62609 1.30777 RFO step: Lambda=-3.26665279D-04 EMin= 2.38566246D-03 Quartic linear search produced a step of -0.26335. Iteration 1 RMS(Cart)= 0.03585053 RMS(Int)= 0.00030094 Iteration 2 RMS(Cart)= 0.00062476 RMS(Int)= 0.00002932 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36926 0.00100 0.00286 0.00003 0.00288 3.37214 R2 3.16942 0.00150 0.00813 -0.00380 0.00432 3.17374 R3 2.59280 -0.00149 -0.00509 0.00266 -0.00243 2.59037 R4 2.63975 0.00104 -0.00835 0.00937 0.00102 2.64077 R5 1.82481 -0.00009 0.00009 -0.00007 0.00002 1.82482 R6 2.67719 0.00083 0.00314 -0.00200 0.00114 2.67833 R7 2.57732 -0.00033 0.00015 -0.00070 -0.00056 2.57676 R8 2.50058 0.00065 -0.00069 0.00043 -0.00026 2.50032 R9 2.57257 0.00163 0.00132 0.00016 0.00148 2.57405 R10 2.49566 -0.00004 -0.00037 0.00033 -0.00004 2.49562 R11 2.54943 0.00014 0.00096 -0.00009 0.00087 2.55030 R12 2.74359 -0.00059 -0.00140 0.00006 -0.00135 2.74224 R13 2.54819 0.00012 -0.00315 0.00335 0.00020 2.54840 R14 2.51905 -0.00091 0.00368 -0.00420 -0.00050 2.51855 R15 2.18530 -0.00076 -0.00013 -0.00035 -0.00048 2.18482 R16 2.03892 0.00052 0.00036 0.00052 0.00088 2.03980 R17 2.03637 0.00026 0.00029 0.00029 0.00058 2.03694 R18 2.95445 -0.00044 -0.00187 0.00066 -0.00121 2.95324 R19 2.05085 0.00037 0.00052 0.00023 0.00075 2.05160 R20 2.05937 0.00038 0.00046 0.00048 0.00094 2.06031 R21 2.96960 -0.00274 0.00220 -0.00884 -0.00663 2.96297 R22 2.80833 0.00009 -0.00187 0.00249 0.00062 2.80895 R23 2.64611 0.00072 -0.00063 0.00212 0.00151 2.64763 R24 2.64397 -0.00283 -0.00026 -0.00369 -0.00396 2.64001 R25 2.61558 0.00061 0.00078 0.00037 0.00120 2.61678 R26 2.04231 0.00019 0.00034 0.00017 0.00051 2.04283 R27 2.62930 -0.00034 0.00289 -0.00383 -0.00093 2.62836 R28 2.63837 -0.00105 -0.00752 0.00545 -0.00210 2.63627 R29 2.05510 0.00017 -0.00037 0.00080 0.00043 2.05553 R30 2.58972 -0.00093 -0.00369 0.00239 -0.00134 2.58838 R31 2.60049 -0.00057 0.00231 -0.00241 -0.00010 2.60039 R32 2.04687 0.00059 -0.00001 0.00069 0.00068 2.04755 R33 2.67751 -0.00006 -0.00607 0.00538 -0.00069 2.67682 R34 2.03981 0.00016 -0.00009 0.00049 0.00041 2.04021 R35 2.78564 -0.00023 0.00041 -0.00074 -0.00034 2.78530 R36 2.65205 -0.00034 -0.00005 -0.00050 -0.00055 2.65150 R37 2.65263 -0.00000 0.00028 -0.00057 -0.00028 2.65235 R38 2.62196 -0.00005 -0.00054 0.00068 0.00014 2.62209 R39 2.04349 0.00050 0.00057 0.00058 0.00116 2.04465 R40 2.64939 -0.00005 0.00048 -0.00077 -0.00029 2.64910 R41 2.04406 0.00034 0.00037 0.00049 0.00086 2.04492 R42 2.65286 -0.00021 -0.00020 -0.00023 -0.00043 2.65243 R43 2.70163 0.00029 -0.00025 0.00096 0.00071 2.70234 R44 2.61876 0.00012 -0.00010 0.00057 0.00047 2.61923 R45 2.04450 0.00033 0.00039 0.00039 0.00079 2.04529 R46 2.04337 0.00022 0.00010 0.00053 0.00063 2.04401 A1 1.55332 -0.00068 -0.00218 0.00171 -0.00064 1.55268 A2 1.92621 -0.00005 -0.00142 0.00083 -0.00059 1.92562 A3 1.78988 0.00226 0.00296 0.00126 0.00421 1.79409 A4 1.78684 0.00230 0.00299 0.00155 0.00453 1.79137 A5 1.91246 -0.00142 -0.00188 -0.00090 -0.00279 1.90967 A6 2.11783 0.00030 -0.00046 0.00024 -0.00021 2.11762 A7 2.25289 0.00112 0.00231 0.00066 0.00298 2.25586 A8 1.96704 -0.00009 -0.00113 0.00181 0.00058 1.96762 A9 2.00950 -0.00257 -0.00342 -0.00165 -0.00508 2.00442 A10 2.15099 0.00127 0.00164 0.00090 0.00254 2.15353 A11 2.12264 0.00130 0.00179 0.00082 0.00260 2.12524 A12 1.92608 -0.00056 -0.00064 -0.00021 -0.00086 1.92522 A13 2.21285 0.00028 0.00084 -0.00088 -0.00005 2.21281 A14 2.14424 0.00028 -0.00019 0.00111 0.00092 2.14515 A15 1.96442 0.00023 0.00157 -0.00035 0.00122 1.96564 A16 1.88097 -0.00026 -0.00092 -0.00296 -0.00389 1.87708 A17 1.89521 0.00042 0.00228 0.00303 0.00530 1.90051 A18 1.93210 -0.00040 -0.00152 -0.00313 -0.00466 1.92744 A19 1.88174 -0.00010 -0.00037 0.00183 0.00147 1.88321 A20 1.90871 0.00013 -0.00104 0.00180 0.00077 1.90948 A21 1.82417 0.00041 0.00094 0.00373 0.00469 1.82886 A22 1.95762 0.00085 -0.00088 0.00430 0.00343 1.96106 A23 1.94970 -0.00012 -0.00077 0.00013 -0.00063 1.94907 A24 1.95397 -0.00078 -0.00368 -0.00092 -0.00461 1.94936 A25 1.91158 0.00027 0.00411 -0.00405 0.00004 1.91162 A26 1.86791 -0.00062 0.00033 -0.00324 -0.00293 1.86497 A27 2.08465 0.00405 0.00156 0.00723 0.00878 2.09343 A28 2.15708 -0.00476 -0.00529 -0.00524 -0.01054 2.14655 A29 2.04119 0.00071 0.00352 -0.00206 0.00151 2.04269 A30 2.06864 -0.00062 0.00265 -0.00315 -0.00040 2.06824 A31 2.14171 0.00085 -0.00148 0.00396 0.00245 2.14416 A32 2.07234 -0.00024 -0.00138 -0.00089 -0.00231 2.07002 A33 2.05388 0.00038 0.00139 -0.00019 0.00117 2.05505 A34 2.08553 -0.00039 0.00102 -0.00259 -0.00160 2.08393 A35 2.14327 0.00001 -0.00242 0.00273 0.00039 2.14366 A36 2.08823 -0.00110 -0.00833 0.00430 -0.00403 2.08420 A37 2.05983 0.00079 0.00475 -0.00175 0.00302 2.06284 A38 2.13461 0.00031 0.00346 -0.00248 0.00099 2.13560 A39 2.03281 0.00177 0.01797 -0.01124 0.00664 2.03945 A40 2.03520 -0.00225 0.00598 -0.00968 -0.00369 2.03152 A41 2.05647 0.00306 0.00793 0.00046 0.00840 2.06487 A42 2.19042 -0.00078 -0.01387 0.00959 -0.00433 2.18608 A43 2.24230 -0.00067 -0.00082 -0.00135 -0.00218 2.24012 A44 2.03721 -0.00001 0.00170 -0.00181 -0.00012 2.03709 A45 2.00363 0.00069 -0.00087 0.00321 0.00234 2.00597 A46 1.95903 0.00033 0.00167 -0.00203 -0.00048 1.95856 A47 2.19783 -0.00070 -0.00138 0.00028 -0.00108 2.19675 A48 2.12474 0.00040 -0.00017 0.00236 0.00221 2.12696 A49 1.95858 -0.00007 -0.00052 -0.00004 -0.00074 1.95784 A50 2.09443 0.00026 -0.00043 0.00197 0.00150 2.09593 A51 2.23014 -0.00019 0.00092 -0.00176 -0.00087 2.22927 A52 1.98659 0.00053 0.00216 -0.00088 0.00120 1.98779 A53 2.11390 -0.00042 -0.00310 0.00179 -0.00129 2.11261 A54 2.18256 -0.00010 0.00097 -0.00079 0.00020 2.18276 A55 2.11615 0.00039 0.00029 0.00159 0.00188 2.11803 A56 2.08611 -0.00009 0.00069 -0.00128 -0.00059 2.08552 A57 2.08092 -0.00029 -0.00098 -0.00031 -0.00129 2.07963 A58 2.10487 0.00015 0.00058 0.00011 0.00068 2.10555 A59 2.11122 -0.00014 -0.00075 0.00003 -0.00073 2.11049 A60 2.06707 -0.00001 0.00017 -0.00013 0.00004 2.06712 A61 2.08848 0.00032 0.00056 0.00057 0.00113 2.08961 A62 2.09718 -0.00002 -0.00000 0.00041 0.00041 2.09759 A63 2.09752 -0.00030 -0.00056 -0.00098 -0.00154 2.09598 A64 2.09823 -0.00054 -0.00117 -0.00099 -0.00216 2.09607 A65 2.09235 0.00021 0.00036 0.00047 0.00083 2.09319 A66 2.09260 0.00033 0.00081 0.00052 0.00133 2.09393 A67 2.08848 0.00032 0.00068 0.00075 0.00143 2.08990 A68 2.09646 -0.00032 -0.00051 -0.00113 -0.00165 2.09481 A69 2.09825 -0.00000 -0.00016 0.00039 0.00022 2.09847 A70 2.10539 0.00004 0.00034 -0.00013 0.00021 2.10560 A71 2.08696 -0.00029 -0.00091 -0.00075 -0.00166 2.08530 A72 2.09083 0.00025 0.00057 0.00088 0.00145 2.09228 A73 3.14150 0.00006 0.00127 0.00359 0.00486 3.14636 A74 3.14072 0.00006 0.00036 0.00183 0.00219 3.14292 D1 0.01095 -0.00087 -0.00751 -0.02528 -0.03278 -0.02183 D2 3.09280 -0.00038 -0.00499 -0.01362 -0.01863 3.07417 D3 -0.01737 0.00091 0.00749 0.02644 0.03394 0.01657 D4 3.13287 0.00023 0.00072 0.00768 0.00836 3.14123 D5 -2.85181 0.00026 0.00193 0.00264 0.00456 -2.84724 D6 -0.73125 0.00005 -0.00242 0.00628 0.00388 -0.72737 D7 1.36596 -0.00024 -0.00314 0.00520 0.00206 1.36801 D8 0.00662 -0.00032 -0.00179 -0.00603 -0.00782 -0.00120 D9 3.13654 0.00000 -0.00034 0.00121 0.00087 3.13741 D10 -0.00363 0.00013 0.00045 0.00210 0.00256 -0.00108 D11 -3.13874 0.00001 -0.00046 -0.00033 -0.00079 -3.13952 D12 0.00392 -0.00025 -0.00188 -0.00541 -0.00729 -0.00337 D13 -3.13439 -0.00016 0.00108 -0.00442 -0.00333 -3.13772 D14 -0.00662 0.00036 0.00230 0.00717 0.00947 0.00286 D15 -3.13675 0.00005 0.00087 0.00007 0.00094 -3.13581 D16 -0.00011 0.00008 0.00091 0.00211 0.00302 0.00291 D17 3.13530 0.00019 0.00179 0.00442 0.00620 3.14150 D18 3.13786 -0.00002 -0.00238 0.00102 -0.00136 3.13651 D19 -0.00992 0.00008 -0.00150 0.00333 0.00183 -0.00809 D20 1.78024 -0.00044 -0.00124 -0.01192 -0.01315 1.76709 D21 -0.35513 0.00009 0.00032 -0.00569 -0.00538 -0.36051 D22 -2.42099 -0.00015 0.00083 -0.00784 -0.00701 -2.42800 D23 -1.35736 -0.00033 0.00240 -0.01072 -0.00832 -1.36567 D24 2.79045 0.00021 0.00395 -0.00449 -0.00054 2.78991 D25 0.72460 -0.00003 0.00446 -0.00663 -0.00217 0.72243 D26 -0.00097 0.00058 0.00537 0.01684 0.02219 0.02122 D27 -3.08568 0.00015 0.00301 0.00581 0.00881 -3.07687 D28 -0.01247 0.00011 0.00037 0.00342 0.00377 -0.00870 D29 -3.13724 -0.00014 -0.00225 -0.00386 -0.00614 3.13981 D30 1.11368 0.00070 0.00956 0.03128 0.04085 1.15453 D31 -1.00929 -0.00016 0.01205 0.02422 0.03628 -0.97301 D32 -3.07829 0.00092 0.01129 0.03147 0.04275 -3.03554 D33 -3.06323 0.00024 0.00837 0.02503 0.03341 -3.02982 D34 1.09698 -0.00062 0.01086 0.01797 0.02884 1.12583 D35 -0.97202 0.00046 0.01010 0.02522 0.03531 -0.93671 D36 -0.97610 0.00010 0.00601 0.02652 0.03253 -0.94357 D37 -3.09907 -0.00076 0.00849 0.01946 0.02796 -3.07111 D38 1.11512 0.00033 0.00773 0.02671 0.03443 1.14955 D39 -0.01576 -0.00045 0.00548 -0.00501 0.00047 -0.01529 D40 -3.13188 -0.00037 0.01211 -0.00164 0.01049 -3.12139 D41 2.02857 0.00011 0.00368 0.00195 0.00561 2.03418 D42 -1.08755 0.00020 0.01031 0.00532 0.01563 -1.07192 D43 -2.15989 -0.00041 0.00677 -0.00565 0.00111 -2.15878 D44 1.00717 -0.00032 0.01339 -0.00228 0.01113 1.01831 D45 0.11185 -0.00011 0.00364 -0.00713 -0.00349 0.10836 D46 -3.04022 0.00005 0.00508 -0.00161 0.00346 -3.03676 D47 -1.90063 -0.00071 0.00041 -0.00930 -0.00889 -1.90952 D48 1.23048 -0.00055 0.00185 -0.00377 -0.00193 1.22855 D49 2.26089 0.00045 0.00229 -0.00389 -0.00159 2.25930 D50 -0.89118 0.00061 0.00373 0.00163 0.00536 -0.88582 D51 -3.12798 0.00005 0.00169 0.00237 0.00413 -3.12385 D52 -0.02055 -0.00022 -0.00374 -0.00035 -0.00406 -0.02461 D53 -0.01019 -0.00012 -0.00475 -0.00084 -0.00549 -0.01568 D54 3.09724 -0.00039 -0.01019 -0.00356 -0.01368 3.08356 D55 0.06979 -0.00066 -0.00077 -0.01231 -0.01303 0.05676 D56 -3.12351 0.00011 0.00063 -0.00361 -0.00290 -3.12641 D57 -3.04692 -0.00062 0.00575 -0.00915 -0.00339 -3.05030 D58 0.04297 0.00015 0.00715 -0.00045 0.00674 0.04971 D59 3.13528 -0.00001 -0.00123 0.00451 0.00331 3.13859 D60 -0.04080 0.00001 -0.00139 0.00303 0.00170 -0.03910 D61 0.02648 0.00023 0.00399 0.00702 0.01105 0.03753 D62 3.13358 0.00025 0.00383 0.00554 0.00943 -3.14017 D63 -3.11454 0.00003 0.00449 -0.00494 -0.00041 -3.11495 D64 0.06064 0.00003 0.00762 -0.00716 0.00047 0.06111 D65 0.06214 -0.00001 0.00465 -0.00348 0.00118 0.06332 D66 -3.04586 -0.00001 0.00778 -0.00570 0.00206 -3.04380 D67 -0.02949 0.00003 -0.00224 0.00199 -0.00028 -0.02977 D68 3.07702 0.00004 -0.00549 0.00433 -0.00117 3.07585 D69 3.06662 0.00052 -0.00230 0.00841 0.00617 3.07279 D70 -0.02270 -0.00011 -0.00366 -0.00013 -0.00381 -0.02650 D71 0.06640 -0.00038 -0.00442 -0.00439 -0.00880 0.05760 D72 -3.14021 0.00015 -0.00163 0.00815 0.00652 -3.13369 D73 -3.06487 -0.00054 -0.00584 -0.00980 -0.01565 -3.08052 D74 0.01169 -0.00001 -0.00306 0.00274 -0.00032 0.01137 D75 0.02114 -0.00080 -0.00630 -0.02338 -0.02967 -0.00853 D76 -3.13804 -0.00054 -0.00357 -0.01574 -0.01931 3.12583 D77 -3.12992 -0.00004 0.00114 -0.00280 -0.00167 -3.13159 D78 -0.00592 0.00022 0.00387 0.00484 0.00869 0.00277 D79 -3.01909 0.00012 0.00371 0.00047 0.00418 -3.01491 D80 0.12022 0.00010 0.00399 -0.00026 0.00374 0.12396 D81 0.14131 -0.00017 0.00077 -0.00767 -0.00690 0.13441 D82 -3.00257 -0.00018 0.00106 -0.00839 -0.00734 -3.00991 D83 3.13871 0.00003 0.00108 0.00006 0.00115 3.13986 D84 0.00476 0.00004 0.00166 0.00001 0.00167 0.00642 D85 -0.00060 0.00005 0.00080 0.00078 0.00159 0.00098 D86 -3.13456 0.00006 0.00138 0.00073 0.00210 -3.13245 D87 -3.14042 -0.00002 -0.00082 -0.00012 -0.00095 -3.14137 D88 0.00472 -0.00003 -0.00124 0.00003 -0.00120 0.00352 D89 -0.00107 -0.00004 -0.00055 -0.00083 -0.00137 -0.00244 D90 -3.13911 -0.00004 -0.00096 -0.00067 -0.00163 -3.14074 D91 0.00126 -0.00002 -0.00042 -0.00023 -0.00065 0.00060 D92 -3.13862 -0.00001 -0.00012 -0.00010 -0.00022 -3.13883 D93 3.13540 -0.00003 -0.00098 -0.00018 -0.00116 3.13424 D94 -0.00447 -0.00002 -0.00068 -0.00004 -0.00073 -0.00520 D95 -0.00026 -0.00001 -0.00023 -0.00028 -0.00051 -0.00077 D96 -3.14146 -0.00001 -0.00017 -0.00012 -0.00029 3.14144 D97 3.13961 -0.00002 -0.00052 -0.00042 -0.00094 3.13867 D98 -0.00158 -0.00002 -0.00047 -0.00026 -0.00073 -0.00231 D99 -0.00138 0.00002 0.00048 0.00024 0.00071 -0.00067 D100 3.13974 0.00002 0.00041 0.00028 0.00069 3.14043 D101 3.13981 0.00002 0.00042 0.00008 0.00050 3.14031 D102 -0.00225 0.00001 0.00035 0.00012 0.00048 -0.00178 D103 0.00205 0.00000 -0.00009 0.00032 0.00024 0.00229 D104 3.14008 0.00001 0.00033 0.00016 0.00049 3.14057 D105 -3.13907 0.00001 -0.00001 0.00028 0.00026 -3.13881 D106 -0.00104 0.00002 0.00040 0.00012 0.00051 -0.00053 Item Value Threshold Converged? Maximum Force 0.004761 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.214414 0.001800 NO RMS Displacement 0.035787 0.001200 NO Predicted change in Energy=-2.667168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093487 5.341093 7.714499 2 9 0 -0.412587 7.469253 1.414351 3 9 0 2.946254 10.167460 4.771423 4 8 0 2.647763 5.915395 5.015377 5 1 0 1.709564 5.718857 4.898561 6 7 0 5.311306 6.053214 1.684890 7 7 0 4.975401 8.116745 2.548355 8 7 0 4.767469 7.162193 3.497556 9 7 0 1.845205 7.728906 8.743788 10 7 0 0.001070 9.134462 15.999270 11 6 0 5.299560 7.402161 1.486123 12 6 0 4.971458 5.941788 2.958749 13 6 0 4.378272 7.515290 4.850195 14 6 0 2.849869 7.315187 5.107579 15 6 0 1.979199 8.112798 4.075993 16 6 0 1.140092 7.425064 3.189483 17 6 0 0.400464 8.158004 2.276657 18 6 0 0.420761 9.548029 2.232655 19 6 0 1.271760 10.248265 3.088017 20 6 0 2.022566 9.504262 3.959147 21 6 0 2.501316 7.832480 6.456802 22 6 0 2.146250 7.119620 7.578997 23 6 0 1.704740 5.506994 9.339915 24 6 0 1.604133 6.865108 9.729682 25 6 0 1.258895 7.334094 11.083676 26 6 0 1.151319 6.440857 12.160377 27 6 0 0.827431 6.898851 13.429486 28 6 0 0.604623 8.266941 13.638892 29 6 0 0.709877 9.169083 12.568768 30 6 0 1.035605 8.701971 11.305118 31 6 0 0.270382 8.743701 14.945005 32 1 0 5.537227 7.865344 0.540547 33 1 0 4.865370 5.028249 3.520951 34 1 0 1.074097 6.346414 3.161960 35 1 0 -0.258671 10.050464 1.547741 36 1 0 2.529253 8.907599 6.588487 37 1 0 1.547579 4.630930 9.950997 38 1 0 1.325705 5.381798 12.023756 39 1 0 0.748919 6.203757 14.255123 40 1 0 0.536552 10.224961 12.731538 41 1 0 1.116370 9.395107 10.478688 42 1 0 4.657160 8.552127 5.010957 43 1 0 4.921933 6.881121 5.550871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.106429 0.000000 3 F 5.716880 5.461874 0.000000 4 O 2.814658 4.974697 4.269504 0.000000 5 H 2.866986 4.439272 4.619052 0.965655 0.000000 6 N 6.871511 5.902653 5.661023 4.266803 4.838597 7 N 6.534425 5.543973 3.642101 4.043519 4.683912 8 N 5.314996 5.591691 3.737806 2.889886 3.660166 9 N 2.612036 7.673702 4.789419 4.223028 4.341022 10 N 9.349080 14.685500 11.653572 11.747905 11.739295 11 C 7.302025 5.712993 4.896746 4.658127 5.231283 12 C 5.591127 5.805709 5.024295 3.103220 3.801647 13 C 4.260470 5.895717 3.015109 2.362543 3.217377 14 C 3.356366 4.930243 2.873630 1.417310 1.972880 15 C 4.575383 3.635813 2.374964 2.481532 2.545639 16 C 5.072245 2.358783 3.644927 2.808214 2.481207 17 C 6.353852 1.370767 4.091799 4.192880 3.812816 18 C 7.109636 2.384407 3.634165 5.089117 4.840519 19 C 6.794108 3.655283 2.375777 4.937799 4.897477 20 C 5.607109 4.067827 1.397435 3.792949 3.912769 21 C 2.820484 5.835160 2.913865 2.402991 2.742697 22 C 1.784461 6.683768 4.220403 2.876425 3.055744 23 C 1.679472 8.434934 6.643223 4.444964 4.446407 24 C 2.573529 8.577697 6.106648 4.920953 4.966360 25 C 4.002493 9.813663 7.121775 6.384818 6.408412 26 C 4.675788 10.907817 8.467939 7.318911 7.318940 27 C 6.057276 12.092415 9.493960 8.664757 8.657207 28 C 6.773163 12.292698 9.366280 9.168925 9.170987 29 C 6.334967 11.338888 8.172927 8.449591 8.469682 30 C 5.030623 10.071948 6.963290 7.065755 7.099096 31 C 8.196442 13.607691 10.615514 10.594751 10.590182 32 H 8.348459 6.026667 5.469296 5.672337 6.184715 33 H 5.036570 6.184909 5.626560 2.817467 3.511959 34 H 4.772361 2.554435 4.549257 2.469283 1.952800 35 H 8.108003 2.589233 4.547236 6.129490 5.819343 36 H 3.765337 6.123312 2.250080 3.382603 3.700786 37 H 2.409206 9.207207 7.709568 5.217336 5.170777 38 H 4.377310 10.951649 8.838838 7.151918 7.143484 39 H 6.732891 12.955154 10.510937 9.437249 9.418239 40 H 7.172649 11.686467 8.317054 9.086732 9.112434 41 H 5.003052 9.391956 6.043002 6.655924 6.708540 42 H 4.918566 6.309559 2.365138 3.315125 4.090034 43 H 3.879829 6.775973 3.912912 2.528088 3.477885 6 7 8 9 10 6 N 0.000000 7 N 2.261983 0.000000 8 N 2.193479 1.362127 0.000000 9 N 8.040513 6.952118 6.031894 0.000000 10 N 15.575435 14.377303 13.524099 7.616983 0.000000 11 C 1.363563 1.320623 2.094414 8.044441 15.546906 12 C 1.323114 2.213341 1.349560 6.814244 14.316183 13 C 3.609346 2.452913 1.451133 4.649959 12.086499 14 C 4.400687 3.421989 2.508539 3.795067 11.404138 15 C 4.589357 3.363171 3.002114 4.685471 12.129358 16 C 4.641638 3.949565 3.649914 5.607122 12.973437 17 C 5.375566 4.583184 4.642517 6.640421 13.763106 18 C 6.035828 4.784662 5.117231 6.908915 13.779218 19 C 5.990422 4.307153 4.680977 6.218018 13.021354 20 C 5.281836 3.554543 3.637698 5.106480 12.214244 21 C 5.816612 4.634422 3.787066 2.381494 9.950129 22 C 6.774608 5.857108 4.850852 1.348553 8.919774 23 C 8.479687 7.977049 6.800967 2.304776 7.772260 24 C 8.894998 8.031407 6.995309 1.332760 6.857661 25 C 10.315031 9.342198 8.359956 2.444322 5.383912 26 C 11.277925 10.479655 9.414952 3.716669 4.828632 27 C 12.599833 11.708456 10.688147 4.866274 3.504942 28 C 13.036549 11.921672 11.018005 5.078441 2.586166 29 C 12.220499 10.941243 10.137976 4.241880 3.503134 30 C 10.855705 9.620051 8.789525 2.857047 4.826217 31 C 14.438846 13.274306 12.400364 6.478037 1.156157 32 H 2.155081 2.100034 3.135418 8.996822 16.469116 33 H 2.149543 3.239886 2.136316 6.610066 14.008241 34 H 4.496849 4.327905 3.797251 5.801956 13.180331 35 H 6.857219 5.668862 6.116041 7.848504 14.482859 36 H 6.319225 4.788711 4.196416 2.550012 9.747103 37 H 9.193316 8.871301 7.643421 3.338172 7.697733 38 H 11.100809 10.515866 9.365448 4.066569 5.625109 39 H 13.373437 12.592502 11.523567 5.822606 3.491469 40 H 12.736961 11.306864 10.608846 4.883135 3.486259 41 H 10.300322 8.911594 8.188567 2.513424 5.638143 42 H 4.211318 2.520961 2.057783 4.745399 11.948276 43 H 3.972764 3.247265 2.078212 4.514390 11.766966 11 12 13 14 15 11 C 0.000000 12 C 2.099755 0.000000 13 C 3.489779 2.530879 0.000000 14 C 4.373041 3.317353 1.562786 0.000000 15 C 4.270507 3.862011 2.590744 1.567934 0.000000 16 C 4.494790 4.114938 3.640318 2.571868 1.401064 17 C 5.019700 5.125510 4.781123 3.837192 2.394172 18 C 5.381891 5.851584 5.161922 4.376224 2.808294 19 C 5.185513 5.678928 4.497203 3.895125 2.456987 20 C 4.612306 4.731594 3.209256 2.606794 1.397035 21 C 5.720402 4.681099 2.490935 1.486434 2.453454 22 C 6.866317 5.542182 3.547511 2.577060 3.644907 23 C 8.842875 7.181905 5.598089 4.742737 5.880001 24 C 9.049910 7.618197 5.650484 4.808146 5.801862 25 C 10.413675 9.040800 6.972777 6.184278 7.087513 26 C 11.492245 9.975594 8.062653 7.306948 8.296869 27 C 12.763119 11.301560 9.305520 8.574249 9.502004 28 C 13.056802 11.770345 9.594091 8.873008 9.662414 29 C 12.124860 10.996771 8.704511 7.980341 8.651829 30 C 10.783482 9.631792 7.365301 6.604863 7.314215 31 C 14.430311 13.176538 10.967631 10.269828 11.020595 32 H 1.079415 3.141316 4.476470 5.327508 5.021969 33 H 3.156661 1.077905 2.861735 3.436526 4.260574 34 H 4.666645 3.923575 3.890242 2.806657 2.185127 35 H 6.157210 6.799000 6.231737 5.460513 3.892900 36 H 5.997922 5.285394 2.894659 2.198104 2.692006 37 H 9.664946 7.895113 6.507728 5.688576 6.842906 38 H 11.441813 9.786697 8.082692 7.341292 8.429255 39 H 13.608522 12.062609 10.165874 9.451288 10.429416 40 H 12.534504 11.555144 9.176965 8.481920 9.025570 41 H 10.116182 9.128888 6.771532 6.014973 6.586599 42 H 3.762919 3.335298 1.085658 2.192181 2.870304 43 H 4.115369 2.757516 1.090269 2.162954 3.514538 16 17 18 19 20 16 C 0.000000 17 C 1.384739 0.000000 18 C 2.437198 1.390869 0.000000 19 C 2.828090 2.405546 1.395054 0.000000 20 C 2.386254 2.697109 2.355519 1.369714 0.000000 21 C 3.562906 4.689687 5.011511 4.323950 3.043410 22 C 4.513700 5.678100 6.120282 5.542747 4.336488 23 C 6.467274 7.656279 8.275971 7.858330 6.710576 24 C 6.580508 7.659503 8.050083 7.461094 6.359190 25 C 7.895611 8.887031 9.162126 8.510177 7.486771 26 C 9.024729 10.059836 10.428225 9.839643 8.797937 27 C 10.258281 11.231802 11.513147 10.879429 9.894637 28 C 10.496934 11.364591 11.479426 10.756006 9.860983 29 C 9.549748 10.346283 10.347097 9.558503 8.715565 30 C 8.216140 9.067106 9.132548 8.364660 7.455270 31 C 11.861176 12.682547 12.738657 11.993941 11.150680 32 H 5.152233 5.430108 5.645608 5.510184 5.169693 33 H 4.442104 5.592765 6.468591 6.352167 5.320549 34 H 1.081018 2.125889 3.397175 3.907554 3.392213 35 H 3.397731 2.132411 1.087738 2.180320 3.364112 36 H 3.959913 4.866777 4.881512 3.953728 2.743386 37 H 7.327435 8.523592 9.220649 8.873050 7.738039 38 H 9.069386 10.176902 10.679047 10.175108 9.083955 39 H 11.139704 12.141835 12.483252 11.888468 10.886811 40 H 9.962655 10.658112 10.521320 9.671533 8.926505 41 H 7.550771 8.325638 8.276733 7.441373 6.583124 42 H 4.117986 5.074564 5.163125 4.246824 2.992316 43 H 4.491587 5.726657 6.195443 5.543201 4.221468 21 22 23 24 25 21 C 0.000000 22 C 1.376067 0.000000 23 C 3.788767 2.428235 0.000000 24 C 3.528808 2.232512 1.416515 0.000000 25 C 4.816633 3.621625 2.564717 1.473919 0.000000 26 C 6.024107 4.737050 3.022148 2.508646 1.403114 27 C 7.231312 6.001354 4.408121 3.780603 2.424546 28 C 7.441008 6.357301 5.225779 4.271543 2.797750 29 C 6.507833 5.582229 4.982584 3.764094 2.423655 30 C 5.139114 4.197778 3.810203 2.485818 1.403561 31 C 8.823660 7.772682 6.629531 5.701543 4.227766 32 H 6.649805 7.848223 9.883250 10.045392 11.390519 33 H 4.698050 5.313679 6.639210 7.249693 8.690131 34 H 3.886043 4.610594 6.266535 6.609459 7.985189 35 H 6.052757 7.123871 9.231255 8.975560 10.030739 36 H 1.083515 2.079584 4.451325 3.859368 4.929144 37 H 4.834142 3.489752 1.079634 2.245825 2.945063 38 H 6.195068 4.842437 2.713364 2.745998 2.167872 39 H 8.157049 6.882006 5.055526 4.652784 3.405263 40 H 6.996897 6.227595 5.926802 4.630279 3.405047 41 H 4.531605 3.827101 4.093948 2.683248 2.152696 42 H 2.693701 3.866727 6.060486 5.867995 7.064682 43 H 2.754121 3.445954 5.157074 5.335777 6.650937 26 27 28 29 30 26 C 0.000000 27 C 1.387553 0.000000 28 C 2.412357 1.401843 0.000000 29 C 2.793720 2.430763 1.403603 0.000000 30 C 2.420226 2.794194 2.412777 1.386039 0.000000 31 C 3.719314 2.451646 1.430017 2.453692 3.719688 32 H 12.501431 13.756491 14.002089 13.026172 11.697886 33 H 9.509432 10.862006 11.446213 10.783210 9.421071 34 H 8.999243 10.285335 10.661844 9.827927 8.477096 35 H 11.298025 12.340508 12.252434 11.098556 9.934787 36 H 6.247358 7.330112 7.336406 6.256378 4.951755 37 H 2.883438 4.214495 5.264059 5.305592 4.320780 38 H 1.081980 2.127394 3.384180 3.875540 3.409420 39 H 2.146184 1.082126 2.158076 3.411521 3.876312 40 H 3.876030 3.410975 2.159113 1.082319 2.145513 41 H 3.399544 3.875822 3.394338 2.141205 1.081641 42 H 8.237875 9.395307 9.536542 8.548812 7.263235 43 H 7.622134 8.879068 9.272311 8.498651 7.178468 31 32 33 34 35 31 C 0.000000 32 H 15.362277 0.000000 33 H 12.861862 4.169329 0.000000 34 H 12.051269 5.394302 4.029911 0.000000 35 H 13.471236 6.275478 7.441235 4.254640 0.000000 36 H 8.657988 6.834601 5.469604 4.518654 5.872629 37 H 6.594409 10.720787 7.246453 7.018410 10.161131 38 H 4.577094 12.480745 9.216936 8.917691 11.578150 39 H 2.675117 14.621161 11.556359 11.098845 13.315027 40 H 2.676643 13.386366 11.427133 10.339676 11.213391 41 H 4.592169 10.984115 9.029648 7.926589 9.059913 42 H 10.861207 4.607684 3.831604 4.595901 6.197118 43 H 10.646872 5.143017 2.748983 4.560554 7.273819 36 37 38 39 40 36 H 0.000000 37 H 5.528115 0.000000 38 H 6.589533 2.215708 0.000000 39 H 8.322119 4.651575 2.446896 0.000000 40 H 6.591159 6.328252 4.957817 4.305404 0.000000 41 H 4.167441 4.812669 4.305544 4.957944 2.469854 42 H 2.672629 7.032018 8.386234 10.307463 8.909834 43 H 3.302754 5.984207 7.555069 9.676615 9.053994 41 42 43 41 H 0.000000 42 H 6.568401 0.000000 43 H 6.714598 1.775915 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): 0.3070570 0.0579517 0.0547715 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 2788.3335038201 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.48D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= -0.017749 0.002798 0.001432 Rot= 1.000000 0.000036 0.000144 0.000688 Ang= 0.08 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38127675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2694 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1313 955. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02473 SCF Done: E(RB3LYP) = -1755.13264452 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001407268 -0.000841535 -0.000266763 2 9 0.000491650 0.000364158 0.000433856 3 9 -0.000021363 0.000014973 0.000650823 4 8 -0.000138503 -0.000540862 0.000099184 5 1 0.000008781 0.000067908 -0.000386185 6 7 0.000080021 0.000446073 0.000778118 7 7 0.000621172 -0.000468695 -0.000132787 8 7 -0.000397652 -0.000148775 0.001008087 9 7 0.000373513 0.000011198 0.000346068 10 7 0.000013409 -0.000237532 -0.000122193 11 6 -0.000424327 0.000316822 -0.000906344 12 6 0.000150874 -0.000382255 -0.000369515 13 6 0.000014546 0.000093094 -0.000695792 14 6 0.000647570 0.001069351 -0.000627437 15 6 -0.000208251 -0.000830961 0.000007213 16 6 -0.000024618 0.000128630 0.000418395 17 6 -0.000363854 -0.000547441 -0.000106671 18 6 0.000097302 0.001044196 -0.000027209 19 6 0.000026450 -0.001801604 0.000160042 20 6 -0.000254890 0.000906742 -0.000662235 21 6 -0.000624987 0.000265318 0.000626858 22 6 -0.001034985 0.000725325 0.000025781 23 6 -0.001275974 0.000235901 0.000216693 24 6 0.000771422 -0.000021355 -0.000577126 25 6 0.000160794 -0.000312328 -0.000027757 26 6 -0.000124146 0.000199583 0.000169358 27 6 0.000099099 -0.000126968 -0.000404143 28 6 -0.000076225 0.000016567 0.000246341 29 6 0.000054177 -0.000192524 -0.000228713 30 6 -0.000142802 0.000374465 0.000313315 31 6 0.000029854 0.000392369 -0.000002582 32 1 0.000051300 0.000054796 -0.000051210 33 1 -0.000029114 -0.000089268 0.000090540 34 1 0.000043729 -0.000159244 -0.000127959 35 1 0.000088827 0.000099411 0.000084433 36 1 0.000079229 0.000102294 -0.000046539 37 1 -0.000037889 0.000060319 0.000042917 38 1 0.000024805 -0.000113301 -0.000008873 39 1 0.000001455 -0.000056559 0.000030705 40 1 -0.000003418 0.000074959 0.000014602 41 1 0.000033083 -0.000037901 -0.000004507 42 1 -0.000020755 -0.000060868 0.000045248 43 1 -0.000166578 -0.000094476 -0.000026037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801604 RMS 0.000434721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001061347 RMS 0.000259785 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.23D-04 DEPred=-2.67D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 7.1352D-01 4.1377D-01 Trust test= 8.38D-01 RLast= 1.38D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00250 0.00715 0.01006 0.01055 0.01088 Eigenvalues --- 0.01332 0.01379 0.01510 0.01609 0.01656 Eigenvalues --- 0.01691 0.01747 0.01758 0.01773 0.01970 Eigenvalues --- 0.02049 0.02055 0.02105 0.02115 0.02117 Eigenvalues --- 0.02121 0.02154 0.02156 0.02157 0.02188 Eigenvalues --- 0.02192 0.02193 0.02213 0.02261 0.02281 Eigenvalues --- 0.02299 0.02383 0.02441 0.02479 0.02492 Eigenvalues --- 0.02788 0.03390 0.04825 0.05442 0.06743 Eigenvalues --- 0.06883 0.07505 0.09447 0.12066 0.12851 Eigenvalues --- 0.15948 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16019 0.16043 Eigenvalues --- 0.16183 0.17308 0.19685 0.21960 0.22004 Eigenvalues --- 0.22143 0.22941 0.23302 0.23542 0.23679 Eigenvalues --- 0.23750 0.23915 0.24533 0.24892 0.24981 Eigenvalues --- 0.24986 0.24994 0.24999 0.25000 0.25029 Eigenvalues --- 0.25426 0.26490 0.26967 0.27648 0.32008 Eigenvalues --- 0.33532 0.34596 0.34887 0.35094 0.35167 Eigenvalues --- 0.35247 0.35500 0.35536 0.35551 0.35694 Eigenvalues --- 0.35718 0.36010 0.36032 0.36123 0.36446 Eigenvalues --- 0.38663 0.40880 0.41008 0.41432 0.42080 Eigenvalues --- 0.42194 0.43280 0.44033 0.45136 0.45240 Eigenvalues --- 0.45493 0.46007 0.46425 0.46651 0.47588 Eigenvalues --- 0.48000 0.48651 0.49771 0.50546 0.52147 Eigenvalues --- 0.52745 0.53457 0.54015 0.54237 0.54893 Eigenvalues --- 0.58956 0.62438 1.30696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.30427811D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68907 0.31093 Iteration 1 RMS(Cart)= 0.01189986 RMS(Int)= 0.00004967 Iteration 2 RMS(Cart)= 0.00010124 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37214 0.00064 -0.00090 0.00336 0.00246 3.37461 R2 3.17374 0.00038 -0.00134 0.00308 0.00174 3.17548 R3 2.59037 -0.00075 0.00075 -0.00222 -0.00147 2.58891 R4 2.64077 0.00037 -0.00032 0.00139 0.00107 2.64184 R5 1.82482 0.00002 -0.00001 0.00010 0.00009 1.82492 R6 2.67833 0.00051 -0.00035 0.00145 0.00110 2.67942 R7 2.57676 -0.00001 0.00017 -0.00034 -0.00017 2.57659 R8 2.50032 -0.00012 0.00008 -0.00016 -0.00008 2.50024 R9 2.57405 0.00038 -0.00046 0.00145 0.00099 2.57504 R10 2.49562 -0.00006 0.00001 -0.00008 -0.00007 2.49555 R11 2.55030 0.00018 -0.00027 0.00065 0.00038 2.55068 R12 2.74224 -0.00031 0.00042 -0.00132 -0.00090 2.74134 R13 2.54840 -0.00026 -0.00006 -0.00017 -0.00023 2.54816 R14 2.51855 -0.00051 0.00016 -0.00108 -0.00093 2.51763 R15 2.18482 -0.00019 0.00015 -0.00037 -0.00022 2.18460 R16 2.03980 0.00008 -0.00027 0.00067 0.00040 2.04020 R17 2.03694 0.00013 -0.00018 0.00056 0.00038 2.03733 R18 2.95324 -0.00011 0.00038 -0.00101 -0.00063 2.95261 R19 2.05160 -0.00006 -0.00023 0.00042 0.00019 2.05179 R20 2.06031 -0.00004 -0.00029 0.00044 0.00015 2.06046 R21 2.96297 -0.00088 0.00206 -0.00593 -0.00387 2.95910 R22 2.80895 0.00057 -0.00019 0.00170 0.00151 2.81046 R23 2.64763 -0.00028 -0.00047 0.00039 -0.00008 2.64755 R24 2.64001 -0.00014 0.00123 -0.00218 -0.00094 2.63907 R25 2.61678 0.00006 -0.00037 0.00083 0.00046 2.61724 R26 2.04283 0.00016 -0.00016 0.00063 0.00047 2.04330 R27 2.62836 0.00036 0.00029 0.00003 0.00032 2.62868 R28 2.63627 -0.00080 0.00065 -0.00214 -0.00149 2.63478 R29 2.05553 -0.00006 -0.00013 0.00013 -0.00000 2.05553 R30 2.58838 -0.00106 0.00042 -0.00213 -0.00171 2.58667 R31 2.60039 -0.00035 0.00003 -0.00068 -0.00065 2.59974 R32 2.04755 0.00010 -0.00021 0.00034 0.00013 2.04767 R33 2.67682 -0.00017 0.00021 -0.00051 -0.00029 2.67653 R34 2.04021 -0.00002 -0.00013 0.00019 0.00007 2.04028 R35 2.78530 -0.00004 0.00010 -0.00028 -0.00018 2.78512 R36 2.65150 -0.00010 0.00017 -0.00047 -0.00030 2.65120 R37 2.65235 0.00027 0.00009 0.00027 0.00036 2.65271 R38 2.62209 -0.00025 -0.00004 -0.00030 -0.00034 2.62175 R39 2.04465 0.00011 -0.00036 0.00087 0.00051 2.04515 R40 2.64910 0.00017 0.00009 0.00010 0.00020 2.64929 R41 2.04492 0.00006 -0.00027 0.00059 0.00032 2.04524 R42 2.65243 -0.00002 0.00013 -0.00026 -0.00013 2.65230 R43 2.70234 -0.00007 -0.00022 0.00027 0.00005 2.70239 R44 2.61923 -0.00024 -0.00015 -0.00010 -0.00025 2.61899 R45 2.04529 0.00008 -0.00025 0.00059 0.00034 2.04563 R46 2.04401 -0.00002 -0.00020 0.00031 0.00012 2.04412 A1 1.55268 -0.00046 0.00020 -0.00138 -0.00118 1.55149 A2 1.92562 -0.00010 0.00018 -0.00082 -0.00064 1.92498 A3 1.79409 0.00060 -0.00131 0.00431 0.00300 1.79709 A4 1.79137 0.00048 -0.00141 0.00436 0.00295 1.79432 A5 1.90967 -0.00031 0.00087 -0.00241 -0.00154 1.90813 A6 2.11762 0.00020 0.00007 0.00036 0.00043 2.11805 A7 2.25586 0.00011 -0.00093 0.00204 0.00111 2.25698 A8 1.96762 -0.00023 -0.00018 -0.00046 -0.00064 1.96697 A9 2.00442 -0.00060 0.00158 -0.00513 -0.00355 2.00087 A10 2.15353 0.00032 -0.00079 0.00263 0.00184 2.15536 A11 2.12524 0.00028 -0.00081 0.00249 0.00168 2.12692 A12 1.92522 -0.00017 0.00027 -0.00112 -0.00086 1.92437 A13 2.21281 0.00012 0.00001 0.00049 0.00050 2.21331 A14 2.14515 0.00005 -0.00028 0.00064 0.00036 2.14551 A15 1.96564 0.00013 -0.00038 0.00101 0.00064 1.96627 A16 1.87708 0.00012 0.00121 -0.00037 0.00084 1.87791 A17 1.90051 -0.00013 -0.00165 0.00160 -0.00005 1.90046 A18 1.92744 0.00001 0.00145 -0.00186 -0.00041 1.92703 A19 1.88321 -0.00019 -0.00046 -0.00100 -0.00146 1.88176 A20 1.90948 0.00006 -0.00024 0.00070 0.00046 1.90994 A21 1.82886 -0.00042 -0.00146 0.00164 0.00018 1.82904 A22 1.96106 -0.00006 -0.00107 -0.00015 -0.00122 1.95984 A23 1.94907 0.00039 0.00020 0.00026 0.00046 1.94953 A24 1.94936 0.00053 0.00143 -0.00114 0.00030 1.94966 A25 1.91162 0.00021 -0.00001 0.00160 0.00159 1.91321 A26 1.86497 -0.00060 0.00091 -0.00209 -0.00118 1.86379 A27 2.09343 0.00060 -0.00273 0.00528 0.00255 2.09598 A28 2.14655 -0.00081 0.00328 -0.00665 -0.00338 2.14317 A29 2.04269 0.00021 -0.00047 0.00127 0.00081 2.04350 A30 2.06824 -0.00027 0.00012 -0.00072 -0.00060 2.06764 A31 2.14416 0.00019 -0.00076 0.00146 0.00070 2.14486 A32 2.07002 0.00008 0.00072 -0.00098 -0.00026 2.06976 A33 2.05505 -0.00003 -0.00036 0.00040 0.00003 2.05508 A34 2.08393 0.00000 0.00050 -0.00102 -0.00052 2.08340 A35 2.14366 0.00003 -0.00012 0.00068 0.00056 2.14421 A36 2.08420 -0.00041 0.00125 -0.00335 -0.00209 2.08210 A37 2.06284 0.00035 -0.00094 0.00286 0.00193 2.06477 A38 2.13560 0.00006 -0.00031 0.00045 0.00015 2.13575 A39 2.03945 0.00070 -0.00207 0.00517 0.00311 2.04256 A40 2.03152 -0.00018 0.00115 -0.00197 -0.00082 2.03069 A41 2.06487 0.00044 -0.00261 0.00538 0.00277 2.06763 A42 2.18608 -0.00025 0.00135 -0.00307 -0.00172 2.18436 A43 2.24012 0.00001 0.00068 -0.00170 -0.00102 2.23910 A44 2.03709 -0.00008 0.00004 0.00008 0.00012 2.03721 A45 2.00597 0.00008 -0.00073 0.00162 0.00090 2.00687 A46 1.95856 0.00031 0.00015 0.00069 0.00083 1.95939 A47 2.19675 -0.00020 0.00034 -0.00145 -0.00111 2.19564 A48 2.12696 -0.00013 -0.00069 0.00066 -0.00003 2.12693 A49 1.95784 0.00004 0.00023 -0.00016 0.00007 1.95791 A50 2.09593 0.00006 -0.00047 0.00113 0.00067 2.09660 A51 2.22927 -0.00009 0.00027 -0.00088 -0.00061 2.22866 A52 1.98779 0.00036 -0.00037 0.00155 0.00118 1.98897 A53 2.11261 -0.00018 0.00040 -0.00117 -0.00077 2.11184 A54 2.18276 -0.00018 -0.00006 -0.00039 -0.00045 2.18231 A55 2.11803 0.00000 -0.00058 0.00102 0.00044 2.11847 A56 2.08552 0.00003 0.00018 -0.00025 -0.00007 2.08546 A57 2.07963 -0.00003 0.00040 -0.00077 -0.00037 2.07926 A58 2.10555 -0.00001 -0.00021 0.00031 0.00010 2.10565 A59 2.11049 0.00001 0.00023 -0.00033 -0.00011 2.11038 A60 2.06712 0.00000 -0.00001 0.00002 0.00001 2.06713 A61 2.08961 0.00008 -0.00035 0.00085 0.00050 2.09011 A62 2.09759 -0.00006 -0.00013 0.00000 -0.00012 2.09747 A63 2.09598 -0.00002 0.00048 -0.00085 -0.00037 2.09561 A64 2.09607 -0.00007 0.00067 -0.00137 -0.00070 2.09538 A65 2.09319 0.00010 -0.00026 0.00070 0.00044 2.09362 A66 2.09393 -0.00003 -0.00041 0.00067 0.00026 2.09418 A67 2.08990 0.00001 -0.00044 0.00080 0.00036 2.09026 A68 2.09481 -0.00000 0.00051 -0.00091 -0.00040 2.09442 A69 2.09847 -0.00000 -0.00007 0.00011 0.00004 2.09851 A70 2.10560 0.00002 -0.00007 0.00018 0.00011 2.10571 A71 2.08530 -0.00005 0.00052 -0.00111 -0.00060 2.08470 A72 2.09228 0.00003 -0.00045 0.00093 0.00048 2.09277 A73 3.14636 -0.00038 -0.00151 -0.00962 -0.01113 3.13523 A74 3.14292 -0.00008 -0.00068 -0.00172 -0.00241 3.14051 D1 -0.02183 0.00067 0.01019 0.00875 0.01895 -0.00289 D2 3.07417 0.00031 0.00579 0.00621 0.01201 3.08618 D3 0.01657 -0.00067 -0.01055 -0.00821 -0.01875 -0.00218 D4 3.14123 -0.00018 -0.00260 -0.00301 -0.00558 3.13565 D5 -2.84724 0.00017 -0.00142 0.01487 0.01345 -2.83379 D6 -0.72737 0.00051 -0.00121 0.01445 0.01324 -0.71413 D7 1.36801 -0.00002 -0.00064 0.01184 0.01120 1.37922 D8 -0.00120 0.00024 0.00243 0.00187 0.00430 0.00310 D9 3.13741 -0.00005 -0.00027 -0.00130 -0.00158 3.13584 D10 -0.00108 -0.00009 -0.00079 -0.00066 -0.00146 -0.00254 D11 -3.13952 -0.00009 0.00024 -0.00279 -0.00255 3.14111 D12 -0.00337 0.00020 0.00227 0.00168 0.00395 0.00058 D13 -3.13772 0.00016 0.00104 0.00250 0.00355 -3.13417 D14 0.00286 -0.00027 -0.00295 -0.00223 -0.00517 -0.00231 D15 -3.13581 0.00001 -0.00029 0.00089 0.00060 -3.13521 D16 0.00291 -0.00007 -0.00094 -0.00066 -0.00159 0.00132 D17 3.14150 -0.00007 -0.00193 0.00138 -0.00055 3.14095 D18 3.13651 -0.00002 0.00042 -0.00158 -0.00115 3.13536 D19 -0.00809 -0.00002 -0.00057 0.00046 -0.00011 -0.00820 D20 1.76709 0.00017 0.00409 -0.00508 -0.00099 1.76610 D21 -0.36051 -0.00000 0.00167 -0.00313 -0.00146 -0.36197 D22 -2.42800 -0.00008 0.00218 -0.00462 -0.00244 -2.43044 D23 -1.36567 0.00012 0.00259 -0.00405 -0.00147 -1.36714 D24 2.78991 -0.00005 0.00017 -0.00211 -0.00194 2.78797 D25 0.72243 -0.00013 0.00068 -0.00360 -0.00292 0.71950 D26 0.02122 -0.00048 -0.00690 -0.00683 -0.01375 0.00747 D27 -3.07687 -0.00013 -0.00274 -0.00435 -0.00709 -3.08396 D28 -0.00870 -0.00003 -0.00117 0.00058 -0.00059 -0.00929 D29 3.13981 0.00012 0.00191 0.00216 0.00407 -3.13930 D30 1.15453 -0.00036 -0.01270 -0.00062 -0.01332 1.14121 D31 -0.97301 -0.00032 -0.01128 -0.00084 -0.01212 -0.98513 D32 -3.03554 -0.00003 -0.01329 0.00142 -0.01187 -3.04741 D33 -3.02982 -0.00012 -0.01039 -0.00172 -0.01211 -3.04193 D34 1.12583 -0.00007 -0.00897 -0.00194 -0.01091 1.11492 D35 -0.93671 0.00021 -0.01098 0.00033 -0.01065 -0.94736 D36 -0.94357 -0.00015 -0.01011 -0.00256 -0.01268 -0.95624 D37 -3.07111 -0.00011 -0.00869 -0.00278 -0.01148 -3.08258 D38 1.14955 0.00017 -0.01071 -0.00052 -0.01122 1.13832 D39 -0.01529 -0.00006 -0.00015 0.00106 0.00091 -0.01438 D40 -3.12139 -0.00019 -0.00326 0.00474 0.00148 -3.11991 D41 2.03418 -0.00028 -0.00174 0.00228 0.00054 2.03472 D42 -1.07192 -0.00041 -0.00486 0.00596 0.00111 -1.07081 D43 -2.15878 -0.00010 -0.00035 0.00226 0.00191 -2.15687 D44 1.01831 -0.00023 -0.00346 0.00594 0.00248 1.02078 D45 0.10836 0.00014 0.00109 0.00582 0.00691 0.11527 D46 -3.03676 0.00008 -0.00108 0.00659 0.00552 -3.03124 D47 -1.90952 0.00030 0.00276 0.00268 0.00544 -1.90407 D48 1.22855 0.00024 0.00060 0.00345 0.00405 1.23260 D49 2.25930 -0.00010 0.00050 0.00439 0.00489 2.26419 D50 -0.88582 -0.00016 -0.00167 0.00516 0.00349 -0.88232 D51 -3.12385 -0.00001 -0.00128 0.00181 0.00051 -3.12334 D52 -0.02461 -0.00012 0.00126 -0.00509 -0.00384 -0.02846 D53 -0.01568 0.00009 0.00171 -0.00183 -0.00011 -0.01579 D54 3.08356 -0.00002 0.00425 -0.00873 -0.00447 3.07909 D55 0.05676 -0.00032 0.00405 -0.01152 -0.00748 0.04928 D56 -3.12641 0.00005 0.00090 -0.00131 -0.00042 -3.12683 D57 -3.05030 -0.00045 0.00105 -0.00802 -0.00697 -3.05727 D58 0.04971 -0.00008 -0.00210 0.00219 0.00010 0.04981 D59 3.13859 -0.00010 -0.00103 -0.00047 -0.00149 3.13710 D60 -0.03910 -0.00002 -0.00053 0.00134 0.00081 -0.03829 D61 0.03753 0.00001 -0.00344 0.00608 0.00265 0.04017 D62 -3.14017 0.00008 -0.00293 0.00788 0.00495 -3.13522 D63 -3.11495 -0.00001 0.00013 0.00061 0.00073 -3.11421 D64 0.06111 0.00006 -0.00015 0.00151 0.00136 0.06247 D65 0.06332 -0.00008 -0.00037 -0.00125 -0.00162 0.06170 D66 -3.04380 -0.00002 -0.00064 -0.00035 -0.00099 -3.04479 D67 -0.02977 0.00009 0.00009 0.00146 0.00154 -0.02823 D68 3.07585 0.00003 0.00036 0.00056 0.00092 3.07678 D69 3.07279 0.00036 -0.00192 0.00823 0.00631 3.07910 D70 -0.02650 -0.00001 0.00118 -0.00199 -0.00081 -0.02731 D71 0.05760 0.00026 0.00274 0.00182 0.00456 0.06216 D72 -3.13369 -0.00012 -0.00203 -0.00095 -0.00298 -3.13668 D73 -3.08052 0.00032 0.00486 0.00106 0.00593 -3.07459 D74 0.01137 -0.00006 0.00010 -0.00171 -0.00161 0.00976 D75 -0.00853 0.00056 0.00923 0.00632 0.01555 0.00703 D76 3.12583 0.00040 0.00601 0.00467 0.01067 3.13650 D77 -3.13159 0.00002 0.00052 0.00060 0.00114 -3.13045 D78 0.00277 -0.00014 -0.00270 -0.00105 -0.00374 -0.00098 D79 -3.01491 -0.00013 -0.00130 -0.00439 -0.00569 -3.02059 D80 0.12396 -0.00010 -0.00116 -0.00354 -0.00470 0.11926 D81 0.13441 0.00003 0.00214 -0.00263 -0.00049 0.13392 D82 -3.00991 0.00006 0.00228 -0.00178 0.00050 -3.00941 D83 3.13986 0.00002 -0.00036 0.00144 0.00108 3.14094 D84 0.00642 0.00002 -0.00052 0.00173 0.00121 0.00764 D85 0.00098 -0.00001 -0.00049 0.00059 0.00010 0.00108 D86 -3.13245 -0.00001 -0.00065 0.00088 0.00023 -3.13222 D87 -3.14137 -0.00002 0.00029 -0.00130 -0.00101 3.14081 D88 0.00352 -0.00003 0.00037 -0.00176 -0.00139 0.00213 D89 -0.00244 0.00001 0.00043 -0.00047 -0.00004 -0.00248 D90 -3.14074 -0.00000 0.00051 -0.00093 -0.00042 -3.14116 D91 0.00060 0.00000 0.00020 -0.00026 -0.00006 0.00055 D92 -3.13883 0.00000 0.00007 -0.00008 -0.00002 -3.13885 D93 3.13424 0.00000 0.00036 -0.00055 -0.00019 3.13405 D94 -0.00520 0.00000 0.00023 -0.00037 -0.00015 -0.00535 D95 -0.00077 0.00000 0.00016 -0.00020 -0.00004 -0.00081 D96 3.14144 -0.00000 0.00009 -0.00025 -0.00016 3.14127 D97 3.13867 0.00000 0.00029 -0.00037 -0.00008 3.13859 D98 -0.00231 -0.00000 0.00023 -0.00043 -0.00020 -0.00251 D99 -0.00067 -0.00000 -0.00022 0.00032 0.00010 -0.00057 D100 3.14043 0.00000 -0.00021 0.00042 0.00020 3.14063 D101 3.14031 0.00000 -0.00016 0.00038 0.00022 3.14053 D102 -0.00178 0.00001 -0.00015 0.00047 0.00033 -0.00145 D103 0.00229 -0.00000 -0.00007 0.00002 -0.00006 0.00223 D104 3.14057 0.00001 -0.00015 0.00048 0.00033 3.14089 D105 -3.13881 -0.00001 -0.00008 -0.00008 -0.00016 -3.13897 D106 -0.00053 0.00000 -0.00016 0.00038 0.00022 -0.00031 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.063556 0.001800 NO RMS Displacement 0.011918 0.001200 NO Predicted change in Energy=-6.549018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.122639 5.344806 7.716253 2 9 0 -0.419108 7.476654 1.419063 3 9 0 2.940396 10.169149 4.780553 4 8 0 2.650245 5.921849 5.013295 5 1 0 1.713435 5.724794 4.886237 6 7 0 5.317069 6.032497 1.697798 7 7 0 4.971139 8.101809 2.536117 8 7 0 4.768112 7.158166 3.497957 9 7 0 1.853691 7.732573 8.744930 10 7 0 -0.014720 9.116584 15.999455 11 6 0 5.295096 7.378276 1.479942 12 6 0 4.979550 5.932696 2.973194 13 6 0 4.377092 7.525944 4.845637 14 6 0 2.849969 7.322538 5.105990 15 6 0 1.976273 8.116437 4.077212 16 6 0 1.135435 7.429347 3.191909 17 6 0 0.394082 8.163770 2.281307 18 6 0 0.414956 9.553970 2.237761 19 6 0 1.267448 10.250618 3.093283 20 6 0 2.020124 9.507533 3.962155 21 6 0 2.500305 7.839710 6.455851 22 6 0 2.153717 7.125027 7.579111 23 6 0 1.712001 5.509395 9.337363 24 6 0 1.613123 6.867011 9.728736 25 6 0 1.263987 7.334136 11.082270 26 6 0 1.149811 6.439577 12.156985 27 6 0 0.821064 6.896083 13.425183 28 6 0 0.599817 8.264240 13.636487 29 6 0 0.711814 9.167660 12.568217 30 6 0 1.042294 8.702205 11.305333 31 6 0 0.260344 8.739441 14.941848 32 1 0 5.529521 7.831711 0.528608 33 1 0 4.879319 5.024722 3.545779 34 1 0 1.071847 6.350410 3.160439 35 1 0 -0.264505 10.058815 1.554652 36 1 0 2.521331 8.915231 6.586095 37 1 0 1.553534 4.633143 9.947901 38 1 0 1.322979 5.380167 12.019425 39 1 0 0.737487 6.199599 14.249372 40 1 0 0.539916 10.223771 12.732191 41 1 0 1.128595 9.396340 10.480221 42 1 0 4.651426 8.565835 4.994767 43 1 0 4.922350 6.901763 5.554119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.117574 0.000000 3 F 5.706255 5.462180 0.000000 4 O 2.813775 4.975626 4.263557 0.000000 5 H 2.884585 4.431484 4.611821 0.965705 0.000000 6 N 6.848291 5.921740 5.680127 4.256373 4.821514 7 N 6.522946 5.540161 3.665420 4.034251 4.667536 8 N 5.299134 5.597364 3.748549 2.882723 3.648688 9 N 2.613798 7.674597 4.778506 4.223543 4.352052 10 N 9.349120 14.677899 11.649222 11.747513 11.747100 11 C 7.286361 5.715375 4.922156 4.647688 5.212019 12 C 5.568138 5.826203 5.037086 3.096416 3.790839 13 C 4.252100 5.894690 3.009130 2.362886 3.215720 14 C 3.354685 4.929914 2.866580 1.417890 1.973015 15 C 4.576678 3.634959 2.374416 2.479255 2.538417 16 C 5.078343 2.358352 3.645297 2.807961 2.471909 17 C 6.361847 1.369990 4.092858 4.192879 3.804597 18 C 7.116679 2.383521 3.636218 5.088458 4.833535 19 C 6.794866 3.652720 2.377451 4.933236 4.888422 20 C 5.606429 4.067142 1.398002 3.789337 3.906033 21 C 2.820602 5.833011 2.902859 2.404504 2.748767 22 C 1.785766 6.685003 4.209213 2.877079 3.066931 23 C 1.680390 8.432747 6.632254 4.443871 4.456335 24 C 2.574257 8.576263 6.095103 4.919790 4.976396 25 C 4.003097 9.809725 7.110506 6.383472 6.417383 26 C 4.676005 10.901376 8.457403 7.317899 7.327507 27 C 6.057429 12.083957 9.483363 8.663423 8.664978 28 C 6.774309 12.285112 9.355991 9.167906 9.179096 29 C 6.336102 11.333231 8.161941 8.448056 8.477581 30 C 5.031975 10.068565 6.951796 7.064391 7.107756 31 C 8.197617 13.598603 10.605596 10.593707 10.597872 32 H 8.333893 6.025376 5.499656 5.661291 6.163646 33 H 5.009450 6.213551 5.634645 2.815530 3.508525 34 H 4.782347 2.554166 4.549617 2.471453 1.944585 35 H 8.116999 2.590336 4.548627 6.129638 5.813385 36 H 3.766184 6.116690 2.237836 3.383881 3.704200 37 H 2.410518 9.204236 7.698847 5.216692 5.180513 38 H 4.376985 10.945218 8.829024 7.151287 7.152174 39 H 6.732828 12.945479 10.500890 9.436149 9.425827 40 H 7.174186 11.681321 8.306253 9.085228 9.120139 41 H 5.004255 9.390696 6.030429 6.653930 6.716765 42 H 4.916937 6.299388 2.354597 3.315981 4.088408 43 H 3.864882 6.779407 3.899020 2.532821 3.482593 6 7 8 9 10 6 N 0.000000 7 N 2.259313 0.000000 8 N 2.192955 1.362651 0.000000 9 N 8.034134 6.957311 6.029471 0.000000 10 N 15.571671 14.392707 13.527688 7.618043 0.000000 11 C 1.363475 1.320589 2.097271 8.046667 15.557382 12 C 1.323070 2.212727 1.349762 6.806136 14.309554 13 C 3.608716 2.453242 1.450655 4.649164 12.092386 14 C 4.400745 3.422115 2.508398 3.795073 11.405815 15 C 4.600580 3.368147 3.008021 4.685079 12.128652 16 C 4.655064 3.949037 3.655619 5.607484 12.969304 17 C 5.396166 4.584563 4.650120 6.640392 13.757272 18 C 6.059954 4.791304 5.126202 6.908740 13.775345 19 C 6.011601 4.318002 4.688462 6.214930 13.019188 20 C 5.298399 3.566249 3.645058 5.104225 12.214336 21 C 5.817151 4.640908 3.789009 2.381065 9.951690 22 C 6.766849 5.858648 4.846852 1.348429 8.920236 23 C 8.463634 7.974932 6.793889 2.305119 7.770254 24 C 8.883219 8.033353 6.990088 1.332270 6.858015 25 C 10.304855 9.347140 8.356534 2.443289 5.384322 26 C 11.266159 10.484592 9.412079 3.716101 4.825668 27 C 12.589336 11.715317 10.686332 4.865265 3.500862 28 C 13.029407 11.931180 11.017617 5.077618 2.586070 29 C 12.214893 10.950841 10.137122 4.240387 3.507685 30 C 10.849229 9.627847 8.787542 2.855559 4.829469 31 C 14.432701 13.285343 12.400930 6.477217 1.156040 32 H 2.156226 2.101151 3.138541 9.001639 16.484435 33 H 2.149946 3.239801 2.136875 6.596821 13.992462 34 H 4.501366 4.319914 3.798521 5.805876 13.178493 35 H 6.883726 5.674955 6.125148 7.848456 14.477656 36 H 6.326274 4.802659 4.203796 2.550488 9.751074 37 H 9.175324 8.868270 7.636166 3.338218 7.692981 38 H 11.086671 10.519008 9.361925 4.066668 5.620577 39 H 13.361980 12.599308 11.522054 5.821925 3.483878 40 H 12.733648 11.318055 10.608801 4.881631 3.494066 41 H 10.295129 8.919066 8.185812 2.511000 5.643348 42 H 4.210806 2.522400 2.058055 4.752406 11.965759 43 H 3.972737 3.248204 2.077820 4.504241 11.763721 11 12 13 14 15 11 C 0.000000 12 C 2.102160 0.000000 13 C 3.491768 2.531292 0.000000 14 C 4.373783 3.318975 1.562454 0.000000 15 C 4.278468 3.873920 2.589033 1.565887 0.000000 16 C 4.498469 4.130983 3.640397 2.571914 1.401022 17 C 5.027835 5.146156 4.779851 3.836389 2.393918 18 C 5.396639 5.872820 5.158724 4.374393 2.808521 19 C 5.203381 5.695488 4.490488 3.889603 2.454645 20 C 4.628235 4.745072 3.203518 2.602153 1.396535 21 C 5.725684 4.681053 2.492703 1.487231 2.451348 22 C 6.865294 5.533665 3.546267 2.576840 3.643854 23 C 8.835744 7.166499 5.598641 4.742044 5.876708 24 C 9.047702 7.605466 5.649634 4.806982 5.799367 25 C 10.414245 9.029205 6.973077 6.183154 7.084503 26 C 11.491902 9.963224 8.065441 7.306620 8.293228 27 C 12.764728 11.290048 9.308634 8.573640 9.497807 28 C 13.061860 11.761121 9.596454 8.872394 9.658997 29 C 12.130879 10.988313 8.704466 7.978785 8.648762 30 C 10.787837 9.622718 7.364247 6.603259 7.311715 31 C 14.436912 13.168045 10.970582 10.269269 11.016935 32 H 1.079627 3.143999 4.478652 5.328384 5.029834 33 H 3.159078 1.078108 2.863211 3.439837 4.274202 34 H 4.660088 3.934424 3.891840 2.809256 2.185706 35 H 6.172523 6.821821 6.228197 5.458861 3.893229 36 H 6.010724 5.290691 2.898820 2.198950 2.688801 37 H 9.656158 7.878639 6.509522 5.688382 6.839373 38 H 11.439006 9.772926 8.086730 7.341668 8.425717 39 H 13.609535 12.050665 10.170357 9.451191 10.425052 40 H 12.542795 11.548233 9.176051 8.480120 9.022895 41 H 10.121133 9.120424 6.767543 6.012166 6.584469 42 H 3.765450 3.335843 1.085759 2.191667 2.863618 43 H 4.118851 2.757451 1.090347 2.161628 3.512273 16 17 18 19 20 16 C 0.000000 17 C 1.384983 0.000000 18 C 2.437932 1.391039 0.000000 19 C 2.826080 2.403541 1.394266 0.000000 20 C 2.386380 2.697214 2.356323 1.368809 0.000000 21 C 3.561542 4.687004 5.007959 4.317323 3.038210 22 C 4.514094 5.678206 6.119891 5.538723 4.333191 23 C 6.464151 7.653140 8.273166 7.852730 6.706184 24 C 6.578336 7.657143 8.047984 7.456375 6.355427 25 C 7.891982 8.882678 9.158267 8.504693 7.482742 26 C 9.019558 10.053506 10.422593 9.833035 8.793465 27 C 10.251980 11.223872 11.505985 10.871998 9.889707 28 C 10.491575 11.357488 11.472948 10.749446 9.856761 29 C 9.545488 10.340661 10.341938 9.552796 8.711572 30 C 8.213190 9.063285 9.129070 8.359788 7.451641 31 C 11.855092 12.674328 12.731111 11.986927 11.146320 32 H 5.153936 5.436446 5.660933 5.531178 5.187821 33 H 4.463644 5.618707 6.492730 6.368702 5.333288 34 H 1.081267 2.126150 3.397887 3.905688 3.392551 35 H 3.399198 2.133767 1.087738 2.179691 3.364449 36 H 3.955889 4.860152 4.873685 3.944011 2.736254 37 H 7.323728 8.519760 9.217221 8.866999 7.733468 38 H 9.064179 10.170655 10.673616 10.168599 9.079689 39 H 11.132751 12.133032 12.475361 11.880655 10.881839 40 H 9.958937 10.652973 10.516525 9.666363 8.922866 41 H 7.549079 8.323516 8.274797 7.437468 6.579693 42 H 4.111459 5.064533 5.150259 4.231482 2.979401 43 H 4.494342 5.727929 6.192660 5.534335 4.212754 21 22 23 24 25 21 C 0.000000 22 C 1.375721 0.000000 23 C 3.788787 2.428339 0.000000 24 C 3.527749 2.231524 1.416358 0.000000 25 C 4.815376 3.620424 2.564195 1.473824 0.000000 26 C 6.023881 4.736518 3.021848 2.508735 1.402955 27 C 7.230621 6.000412 4.407601 3.780467 2.424317 28 C 7.440001 6.356432 5.225763 4.271951 2.798257 29 C 6.505626 5.580557 4.982138 3.764040 2.423787 30 C 5.136844 4.196128 3.809915 2.485849 1.403752 31 C 8.822647 7.771815 6.629537 5.701978 4.228301 32 H 6.656457 7.848888 9.877286 10.045455 11.393952 33 H 4.695997 5.301693 6.618856 7.231252 8.671950 34 H 3.888219 4.614665 6.266698 6.610777 7.984988 35 H 6.048996 7.123834 9.228998 8.973781 10.026748 36 H 1.083582 2.079916 4.452439 3.859564 4.929134 37 H 4.834549 3.490110 1.079669 2.245384 2.943805 38 H 6.195870 4.842629 2.713207 2.746297 2.167887 39 H 8.156989 6.881462 5.055086 4.652777 3.405131 40 H 6.994234 6.225818 5.926549 4.630373 3.405365 41 H 4.527719 3.824419 4.093266 2.682723 2.152552 42 H 2.699878 3.872119 6.069612 5.876031 7.074568 43 H 2.749394 3.437407 5.153442 5.327251 6.643118 26 27 28 29 30 26 C 0.000000 27 C 1.387371 0.000000 28 C 2.412637 1.401947 0.000000 29 C 2.793455 2.430306 1.403536 0.000000 30 C 2.419992 2.793705 2.412857 1.385908 0.000000 31 C 3.719676 2.452070 1.430044 2.453838 3.719822 32 H 12.503561 13.761054 14.010909 13.036382 11.706014 33 H 9.490201 10.843157 11.429392 10.767377 9.405175 34 H 8.997325 10.282296 10.659885 9.827146 8.477683 35 H 11.291972 12.332512 12.244930 11.092609 9.930956 36 H 6.248579 7.330825 7.336487 6.254907 4.950165 37 H 2.882056 4.212944 5.263089 5.304375 4.319868 38 H 1.082247 2.127458 3.384632 3.875538 3.409495 39 H 2.146086 1.082295 2.158084 3.411206 3.875992 40 H 3.875946 3.410688 2.158958 1.082500 2.145570 41 H 3.399181 3.875392 3.394595 2.141432 1.081702 42 H 8.251039 9.409126 9.549126 8.558030 7.271015 43 H 7.618628 8.875484 9.266353 8.488844 7.167488 31 32 33 34 35 31 C 0.000000 32 H 15.373019 0.000000 33 H 12.845406 4.171963 0.000000 34 H 12.048552 5.384389 4.050035 0.000000 35 H 13.462290 6.291541 7.467637 4.256366 0.000000 36 H 8.658036 6.849553 5.471717 4.518233 5.863795 37 H 6.593446 10.712721 7.225050 7.017882 10.158239 38 H 4.577606 12.479741 9.196552 8.915496 11.572438 39 H 2.675441 14.624868 11.536985 11.094998 13.306144 40 H 2.676562 13.399460 11.412742 10.339454 11.207662 41 H 4.592548 10.993216 9.014735 7.928437 9.057891 42 H 10.874565 4.610485 3.832882 4.591977 6.183022 43 H 10.641467 5.146769 2.749285 4.567283 7.270914 36 37 38 39 40 36 H 0.000000 37 H 5.529434 0.000000 38 H 6.591950 2.214139 0.000000 39 H 8.323616 4.649986 2.446821 0.000000 40 H 6.588837 6.327307 4.957996 4.305210 0.000000 41 H 4.163579 4.811650 4.305413 4.957683 2.470335 42 H 2.681735 7.042480 8.400765 10.323067 8.917454 43 H 3.299079 5.983383 7.554529 9.675409 9.042465 41 42 43 41 H 0.000000 42 H 6.571930 0.000000 43 H 6.699400 1.776348 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): 0.3065775 0.0580275 0.0547648 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 2788.4745163093 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.44D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.011489 -0.003274 0.001488 Rot= 1.000000 0.000000 -0.000012 -0.000328 Ang= 0.04 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38084907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1933 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2942 227. Error on total polarization charges = 0.02475 SCF Done: E(RB3LYP) = -1755.13269181 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000464791 -0.000208935 -0.000199827 2 9 0.000156118 0.000052978 0.000197162 3 9 -0.000065081 0.000305971 0.000020245 4 8 0.000047331 -0.000384216 0.000407897 5 1 0.000133550 0.000046438 -0.000065695 6 7 -0.000074580 -0.000563798 0.000028428 7 7 -0.000240288 0.000615915 0.000123946 8 7 0.000140557 0.000044566 -0.000255944 9 7 -0.000155111 -0.000115581 -0.000215116 10 7 0.000010140 0.000291690 -0.000017741 11 6 -0.000029033 -0.000310290 0.000922930 12 6 0.000114935 0.000016655 -0.000627174 13 6 0.000206714 0.000086914 -0.000171904 14 6 0.000130753 0.000536087 -0.000698698 15 6 -0.000096081 -0.000695487 -0.000142253 16 6 0.000105129 0.000271532 0.000141798 17 6 -0.000180599 -0.000389963 -0.000178239 18 6 0.000174717 0.000544144 0.000081652 19 6 0.000294709 -0.000483765 0.000202693 20 6 -0.000746179 0.000590485 -0.000273937 21 6 -0.000013987 0.000011664 0.000418335 22 6 0.000296100 0.000327491 0.000165497 23 6 0.000393406 0.000124741 0.000143350 24 6 -0.000138979 -0.000143281 -0.000187086 25 6 -0.000006184 -0.000074105 0.000062455 26 6 -0.000034374 -0.000051832 0.000091964 27 6 0.000015463 -0.000170228 0.000064472 28 6 0.000003509 0.000365522 -0.000047408 29 6 0.000041460 0.000041832 -0.000155175 30 6 -0.000039136 0.000238025 0.000127284 31 6 -0.000002291 -0.000644345 0.000001729 32 1 -0.000046822 -0.000036948 0.000130690 33 1 0.000037477 0.000034024 -0.000051274 34 1 -0.000061610 0.000002081 -0.000069471 35 1 0.000058635 -0.000033420 0.000084560 36 1 -0.000016471 -0.000046156 -0.000038350 37 1 0.000019808 0.000057788 -0.000006185 38 1 -0.000014404 0.000059034 0.000040096 39 1 0.000011123 0.000001886 -0.000054486 40 1 0.000018841 -0.000027107 -0.000035339 41 1 -0.000008508 -0.000029105 0.000061406 42 1 0.000039890 -0.000193059 0.000079801 43 1 -0.000015853 -0.000065843 -0.000107087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922930 RMS 0.000250242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728389 RMS 0.000170281 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= -4.73D-05 DEPred=-6.55D-05 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 7.1352D-01 1.9398D-01 Trust test= 7.22D-01 RLast= 6.47D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00249 0.00773 0.01001 0.01021 0.01087 Eigenvalues --- 0.01226 0.01440 0.01511 0.01604 0.01642 Eigenvalues --- 0.01690 0.01755 0.01771 0.01829 0.01972 Eigenvalues --- 0.02048 0.02055 0.02108 0.02115 0.02121 Eigenvalues --- 0.02130 0.02155 0.02157 0.02158 0.02186 Eigenvalues --- 0.02189 0.02192 0.02219 0.02254 0.02288 Eigenvalues --- 0.02300 0.02402 0.02442 0.02479 0.02495 Eigenvalues --- 0.02955 0.03906 0.04815 0.05443 0.06843 Eigenvalues --- 0.06882 0.07624 0.09454 0.11975 0.12856 Eigenvalues --- 0.15744 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16020 0.16043 Eigenvalues --- 0.16137 0.17325 0.19385 0.21435 0.22004 Eigenvalues --- 0.22120 0.22958 0.23103 0.23563 0.23661 Eigenvalues --- 0.23743 0.23995 0.24478 0.24879 0.24984 Eigenvalues --- 0.24989 0.24998 0.25000 0.25020 0.25291 Eigenvalues --- 0.25795 0.26283 0.26966 0.28961 0.31757 Eigenvalues --- 0.33377 0.34591 0.34955 0.35150 0.35187 Eigenvalues --- 0.35351 0.35512 0.35536 0.35551 0.35697 Eigenvalues --- 0.35710 0.36024 0.36035 0.36131 0.36752 Eigenvalues --- 0.38742 0.40962 0.41006 0.41438 0.41936 Eigenvalues --- 0.42192 0.43254 0.43765 0.45110 0.45186 Eigenvalues --- 0.45460 0.45992 0.46433 0.46619 0.47757 Eigenvalues --- 0.48145 0.48658 0.49699 0.50798 0.52575 Eigenvalues --- 0.52766 0.53388 0.53765 0.54237 0.54961 Eigenvalues --- 0.59357 0.63503 1.30695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.78234952D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00853 0.02602 -0.03456 Iteration 1 RMS(Cart)= 0.00954400 RMS(Int)= 0.00003888 Iteration 2 RMS(Cart)= 0.00005358 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37461 0.00015 0.00012 0.00123 0.00136 3.37596 R2 3.17548 0.00000 0.00016 0.00041 0.00057 3.17605 R3 2.58891 -0.00024 -0.00010 -0.00068 -0.00078 2.58813 R4 2.64184 0.00011 0.00004 0.00093 0.00098 2.64282 R5 1.82492 -0.00013 0.00000 -0.00009 -0.00009 1.82483 R6 2.67942 0.00029 0.00005 0.00078 0.00083 2.68025 R7 2.57659 0.00012 -0.00002 0.00007 0.00005 2.57664 R8 2.50024 -0.00066 -0.00001 -0.00069 -0.00070 2.49954 R9 2.57504 -0.00041 0.00006 -0.00014 -0.00009 2.57495 R10 2.49555 -0.00007 -0.00000 -0.00009 -0.00009 2.49546 R11 2.55068 0.00030 0.00003 0.00048 0.00051 2.55119 R12 2.74134 -0.00023 -0.00005 -0.00072 -0.00078 2.74056 R13 2.54816 -0.00018 0.00001 -0.00021 -0.00021 2.54795 R14 2.51763 0.00001 -0.00003 -0.00048 -0.00051 2.51712 R15 2.18460 0.00008 -0.00002 -0.00004 -0.00006 2.18454 R16 2.04020 -0.00014 0.00003 -0.00012 -0.00008 2.04011 R17 2.03733 -0.00006 0.00002 0.00002 0.00005 2.03737 R18 2.95261 0.00008 -0.00005 -0.00001 -0.00006 2.95255 R19 2.05179 -0.00016 0.00003 -0.00019 -0.00016 2.05163 R20 2.06046 -0.00004 0.00003 -0.00004 -0.00000 2.06045 R21 2.95910 0.00023 -0.00026 -0.00070 -0.00096 2.95814 R22 2.81046 0.00023 0.00003 0.00123 0.00127 2.81173 R23 2.64755 -0.00018 0.00005 -0.00030 -0.00025 2.64730 R24 2.63907 0.00063 -0.00014 0.00085 0.00070 2.63977 R25 2.61724 -0.00006 0.00005 0.00007 0.00011 2.61735 R26 2.04330 0.00001 0.00002 0.00021 0.00023 2.04353 R27 2.62868 0.00026 -0.00003 0.00039 0.00036 2.62904 R28 2.63478 -0.00035 -0.00009 -0.00078 -0.00087 2.63391 R29 2.05553 -0.00011 0.00001 -0.00019 -0.00017 2.05535 R30 2.58667 -0.00063 -0.00006 -0.00133 -0.00139 2.58528 R31 2.59974 -0.00015 -0.00001 -0.00057 -0.00058 2.59915 R32 2.04767 -0.00005 0.00002 -0.00022 -0.00020 2.04747 R33 2.67653 -0.00014 -0.00003 -0.00007 -0.00009 2.67644 R34 2.04028 -0.00005 0.00001 -0.00007 -0.00006 2.04022 R35 2.78512 0.00014 -0.00001 0.00018 0.00017 2.78529 R36 2.65120 0.00007 -0.00002 -0.00001 -0.00003 2.65117 R37 2.65271 0.00016 -0.00001 0.00039 0.00038 2.65309 R38 2.62175 -0.00013 0.00000 -0.00030 -0.00030 2.62145 R39 2.04515 -0.00007 0.00004 0.00004 0.00009 2.04524 R40 2.64929 0.00007 -0.00001 0.00016 0.00016 2.64945 R41 2.04524 -0.00004 0.00003 0.00002 0.00005 2.04529 R42 2.65230 0.00008 -0.00002 0.00008 0.00007 2.65236 R43 2.70239 -0.00013 0.00002 -0.00020 -0.00017 2.70222 R44 2.61899 -0.00016 0.00001 -0.00033 -0.00032 2.61867 R45 2.04563 -0.00003 0.00003 0.00005 0.00008 2.04571 R46 2.04412 -0.00006 0.00002 -0.00009 -0.00007 2.04406 A1 1.55149 -0.00010 -0.00003 -0.00071 -0.00074 1.55075 A2 1.92498 -0.00003 -0.00003 -0.00038 -0.00040 1.92458 A3 1.79709 -0.00051 0.00017 -0.00036 -0.00019 1.79690 A4 1.79432 -0.00068 0.00018 -0.00073 -0.00055 1.79377 A5 1.90813 0.00031 -0.00011 0.00031 0.00020 1.90833 A6 2.11805 -0.00025 -0.00000 -0.00055 -0.00056 2.11750 A7 2.25698 -0.00006 0.00011 0.00024 0.00036 2.25733 A8 1.96697 -0.00002 0.00001 -0.00037 -0.00036 1.96661 A9 2.00087 0.00073 -0.00021 0.00076 0.00055 2.00142 A10 2.15536 -0.00034 0.00010 -0.00024 -0.00013 2.15523 A11 2.12692 -0.00039 0.00010 -0.00052 -0.00041 2.12651 A12 1.92437 0.00015 -0.00004 0.00003 -0.00000 1.92436 A13 2.21331 -0.00011 0.00000 -0.00012 -0.00012 2.21319 A14 2.14551 -0.00004 0.00003 0.00008 0.00012 2.14563 A15 1.96627 -0.00013 0.00005 -0.00022 -0.00018 1.96610 A16 1.87791 0.00011 -0.00013 0.00130 0.00118 1.87909 A17 1.90046 -0.00007 0.00018 -0.00108 -0.00089 1.89956 A18 1.92703 0.00009 -0.00016 0.00074 0.00057 1.92761 A19 1.88176 0.00002 0.00004 -0.00088 -0.00084 1.88091 A20 1.90994 -0.00003 0.00003 0.00012 0.00015 1.91009 A21 1.82904 -0.00036 0.00016 -0.00174 -0.00158 1.82747 A22 1.95984 0.00015 0.00011 -0.00049 -0.00038 1.95946 A23 1.94953 -0.00006 -0.00002 -0.00212 -0.00214 1.94739 A24 1.94966 0.00038 -0.00016 0.00231 0.00215 1.95181 A25 1.91321 0.00013 0.00001 0.00120 0.00121 1.91443 A26 1.86379 -0.00022 -0.00011 0.00086 0.00075 1.86454 A27 2.09598 -0.00002 0.00033 -0.00019 0.00014 2.09612 A28 2.14317 0.00027 -0.00039 0.00073 0.00034 2.14351 A29 2.04350 -0.00024 0.00006 -0.00049 -0.00043 2.04307 A30 2.06764 0.00009 -0.00002 0.00017 0.00015 2.06779 A31 2.14486 0.00005 0.00009 0.00021 0.00030 2.14516 A32 2.06976 -0.00014 -0.00008 -0.00043 -0.00052 2.06924 A33 2.05508 -0.00009 0.00004 -0.00032 -0.00028 2.05480 A34 2.08340 0.00013 -0.00006 0.00012 0.00006 2.08346 A35 2.14421 -0.00003 0.00002 0.00024 0.00025 2.14447 A36 2.08210 -0.00006 -0.00016 -0.00074 -0.00090 2.08120 A37 2.06477 0.00004 0.00012 0.00073 0.00086 2.06563 A38 2.13575 0.00001 0.00004 -0.00002 0.00002 2.13577 A39 2.04256 0.00016 0.00026 0.00098 0.00124 2.04379 A40 2.03069 0.00032 -0.00013 0.00080 0.00066 2.03136 A41 2.06763 -0.00042 0.00031 -0.00086 -0.00055 2.06708 A42 2.18436 0.00009 -0.00016 0.00002 -0.00014 2.18422 A43 2.23910 -0.00019 -0.00008 -0.00127 -0.00136 2.23774 A44 2.03721 0.00007 -0.00000 0.00053 0.00052 2.03774 A45 2.00687 0.00013 0.00009 0.00075 0.00083 2.00770 A46 1.95939 0.00004 -0.00001 0.00043 0.00042 1.95981 A47 2.19564 -0.00015 -0.00005 -0.00073 -0.00078 2.19487 A48 2.12693 0.00012 0.00008 0.00036 0.00044 2.12737 A49 1.95791 0.00006 -0.00002 0.00024 0.00021 1.95812 A50 2.09660 -0.00000 0.00006 0.00025 0.00031 2.09691 A51 2.22866 -0.00006 -0.00004 -0.00050 -0.00053 2.22813 A52 1.98897 0.00001 0.00005 0.00041 0.00046 1.98942 A53 2.11184 0.00008 -0.00005 0.00005 -0.00000 2.11184 A54 2.18231 -0.00010 0.00000 -0.00044 -0.00044 2.18187 A55 2.11847 -0.00006 0.00007 -0.00003 0.00004 2.11851 A56 2.08546 0.00006 -0.00002 0.00011 0.00009 2.08555 A57 2.07926 0.00000 -0.00005 -0.00008 -0.00013 2.07913 A58 2.10565 0.00002 0.00002 0.00007 0.00009 2.10574 A59 2.11038 0.00003 -0.00003 0.00011 0.00008 2.11046 A60 2.06713 -0.00004 0.00000 -0.00018 -0.00018 2.06695 A61 2.09011 -0.00005 0.00004 0.00001 0.00005 2.09016 A62 2.09747 -0.00001 0.00001 -0.00012 -0.00011 2.09736 A63 2.09561 0.00006 -0.00006 0.00011 0.00006 2.09566 A64 2.09538 0.00007 -0.00008 -0.00002 -0.00010 2.09528 A65 2.09362 -0.00016 0.00003 -0.00030 -0.00027 2.09335 A66 2.09418 0.00009 0.00005 0.00032 0.00037 2.09456 A67 2.09026 -0.00003 0.00005 0.00002 0.00007 2.09033 A68 2.09442 0.00005 -0.00006 0.00007 0.00001 2.09443 A69 2.09851 -0.00002 0.00001 -0.00009 -0.00008 2.09842 A70 2.10571 -0.00001 0.00001 0.00000 0.00001 2.10572 A71 2.08470 0.00002 -0.00006 -0.00009 -0.00015 2.08455 A72 2.09277 -0.00001 0.00005 0.00009 0.00015 2.09291 A73 3.13523 0.00062 0.00007 0.02244 0.02251 3.15774 A74 3.14051 0.00007 0.00006 0.00199 0.00205 3.14256 D1 -0.00289 -0.00024 -0.00097 -0.00385 -0.00482 -0.00771 D2 3.08618 -0.00011 -0.00054 -0.00245 -0.00299 3.08319 D3 -0.00218 0.00023 0.00101 0.00368 0.00469 0.00251 D4 3.13565 0.00007 0.00024 0.00143 0.00167 3.13731 D5 -2.83379 -0.00009 0.00027 0.00690 0.00717 -2.82662 D6 -0.71413 0.00023 0.00025 0.00832 0.00857 -0.70555 D7 1.37922 0.00000 0.00017 0.00760 0.00777 1.38699 D8 0.00310 -0.00007 -0.00023 -0.00055 -0.00079 0.00231 D9 3.13584 0.00002 0.00002 -0.00002 -0.00001 3.13583 D10 -0.00254 0.00003 0.00008 0.00018 0.00025 -0.00228 D11 3.14111 0.00004 -0.00005 0.00030 0.00025 3.14136 D12 0.00058 -0.00006 -0.00022 -0.00053 -0.00074 -0.00016 D13 -3.13417 -0.00005 -0.00008 -0.00014 -0.00023 -3.13440 D14 -0.00231 0.00008 0.00028 0.00067 0.00096 -0.00136 D15 -3.13521 -0.00000 0.00004 0.00015 0.00019 -3.13502 D16 0.00132 0.00002 0.00009 0.00022 0.00031 0.00163 D17 3.14095 0.00001 0.00021 0.00011 0.00032 3.14126 D18 3.13536 0.00001 -0.00006 -0.00020 -0.00026 3.13510 D19 -0.00820 -0.00001 0.00006 -0.00032 -0.00026 -0.00846 D20 1.76610 0.00006 -0.00046 -0.00036 -0.00083 1.76528 D21 -0.36197 -0.00005 -0.00020 -0.00205 -0.00225 -0.36421 D22 -2.43044 -0.00004 -0.00026 -0.00233 -0.00260 -2.43304 D23 -1.36714 0.00007 -0.00030 0.00011 -0.00019 -1.36734 D24 2.78797 -0.00004 -0.00004 -0.00158 -0.00162 2.78636 D25 0.71950 -0.00002 -0.00010 -0.00187 -0.00197 0.71754 D26 0.00747 0.00019 0.00065 0.00294 0.00359 0.01106 D27 -3.08396 0.00007 0.00024 0.00164 0.00188 -3.08208 D28 -0.00929 -0.00001 0.00013 -0.00013 -0.00000 -0.00929 D29 -3.13930 -0.00006 -0.00018 -0.00113 -0.00130 -3.14061 D30 1.14121 0.00003 0.00130 -0.00421 -0.00291 1.13830 D31 -0.98513 -0.00013 0.00115 -0.00380 -0.00265 -0.98779 D32 -3.04741 -0.00017 0.00138 -0.00707 -0.00570 -3.05311 D33 -3.04193 0.00015 0.00105 -0.00217 -0.00112 -3.04305 D34 1.11492 -0.00002 0.00090 -0.00177 -0.00087 1.11405 D35 -0.94736 -0.00006 0.00113 -0.00504 -0.00391 -0.95127 D36 -0.95624 0.00018 0.00102 -0.00214 -0.00112 -0.95736 D37 -3.08258 0.00001 0.00087 -0.00173 -0.00087 -3.08345 D38 1.13832 -0.00003 0.00109 -0.00501 -0.00391 1.13441 D39 -0.01438 -0.00012 0.00002 -0.01165 -0.01163 -0.02601 D40 -3.11991 -0.00020 0.00038 -0.01355 -0.01317 -3.13308 D41 2.03472 -0.00022 0.00020 -0.01264 -0.01244 2.02228 D42 -1.07081 -0.00031 0.00055 -0.01453 -0.01398 -1.08479 D43 -2.15687 0.00001 0.00005 -0.00929 -0.00923 -2.16610 D44 1.02078 -0.00007 0.00041 -0.01118 -0.01078 1.01001 D45 0.11527 -0.00021 -0.00006 -0.00306 -0.00312 0.11214 D46 -3.03124 -0.00018 0.00017 -0.00280 -0.00263 -3.03387 D47 -1.90407 0.00019 -0.00026 -0.00042 -0.00068 -1.90475 D48 1.23260 0.00021 -0.00003 -0.00016 -0.00019 1.23242 D49 2.26419 -0.00021 -0.00001 -0.00440 -0.00442 2.25977 D50 -0.88232 -0.00018 0.00022 -0.00414 -0.00392 -0.88625 D51 -3.12334 -0.00000 0.00015 -0.00009 0.00006 -3.12328 D52 -0.02846 -0.00003 -0.00017 -0.00164 -0.00181 -0.03027 D53 -0.01579 0.00009 -0.00019 0.00172 0.00153 -0.01427 D54 3.07909 0.00006 -0.00051 0.00017 -0.00034 3.07875 D55 0.04928 -0.00003 -0.00051 0.00014 -0.00037 0.04891 D56 -3.12683 -0.00003 -0.00010 -0.00134 -0.00144 -3.12827 D57 -3.05727 -0.00011 -0.00018 -0.00171 -0.00188 -3.05915 D58 0.04981 -0.00011 0.00023 -0.00318 -0.00295 0.04686 D59 3.13710 -0.00001 0.00010 -0.00060 -0.00050 3.13660 D60 -0.03829 -0.00000 0.00007 0.00071 0.00078 -0.03751 D61 0.04017 0.00001 0.00040 0.00086 0.00127 0.04144 D62 -3.13522 0.00002 0.00037 0.00218 0.00254 -3.13268 D63 -3.11421 -0.00004 -0.00001 -0.00064 -0.00065 -3.11486 D64 0.06247 0.00001 0.00003 0.00009 0.00012 0.06260 D65 0.06170 -0.00005 0.00003 -0.00196 -0.00194 0.05977 D66 -3.04479 0.00000 0.00006 -0.00123 -0.00117 -3.04596 D67 -0.02823 0.00003 0.00000 0.00063 0.00064 -0.02759 D68 3.07678 -0.00003 -0.00003 -0.00011 -0.00015 3.07663 D69 3.07910 0.00007 0.00027 0.00051 0.00078 3.07987 D70 -0.02731 0.00006 -0.00014 0.00198 0.00184 -0.02548 D71 0.06216 -0.00014 -0.00027 -0.00268 -0.00295 0.05921 D72 -3.13668 -0.00000 0.00020 -0.00116 -0.00096 -3.13763 D73 -3.07459 -0.00017 -0.00049 -0.00294 -0.00343 -3.07802 D74 0.00976 -0.00003 -0.00002 -0.00142 -0.00144 0.00832 D75 0.00703 -0.00018 -0.00089 -0.00291 -0.00380 0.00322 D76 3.13650 -0.00013 -0.00058 -0.00186 -0.00244 3.13406 D77 -3.13045 -0.00001 -0.00005 -0.00046 -0.00051 -3.13095 D78 -0.00098 0.00004 0.00027 0.00059 0.00086 -0.00012 D79 -3.02059 0.00000 0.00010 -0.00222 -0.00213 -3.02272 D80 0.11926 0.00000 0.00009 -0.00194 -0.00185 0.11742 D81 0.13392 -0.00005 -0.00024 -0.00334 -0.00359 0.13034 D82 -3.00941 -0.00005 -0.00025 -0.00306 -0.00330 -3.01271 D83 3.14094 0.00000 0.00005 0.00043 0.00048 3.14142 D84 0.00764 0.00000 0.00007 0.00038 0.00045 0.00808 D85 0.00108 0.00000 0.00006 0.00014 0.00020 0.00127 D86 -3.13222 0.00000 0.00007 0.00009 0.00017 -3.13206 D87 3.14081 -0.00000 -0.00004 -0.00031 -0.00035 3.14046 D88 0.00213 -0.00000 -0.00005 -0.00044 -0.00049 0.00164 D89 -0.00248 -0.00000 -0.00005 -0.00003 -0.00007 -0.00255 D90 -3.14116 -0.00000 -0.00006 -0.00016 -0.00022 -3.14137 D91 0.00055 -0.00000 -0.00002 -0.00006 -0.00009 0.00046 D92 -3.13885 -0.00000 -0.00001 -0.00016 -0.00016 -3.13902 D93 3.13405 0.00000 -0.00004 -0.00002 -0.00006 3.13399 D94 -0.00535 -0.00000 -0.00003 -0.00011 -0.00013 -0.00548 D95 -0.00081 -0.00000 -0.00002 -0.00013 -0.00014 -0.00095 D96 3.14127 -0.00001 -0.00001 -0.00034 -0.00035 3.14092 D97 3.13859 -0.00000 -0.00003 -0.00003 -0.00007 3.13852 D98 -0.00251 -0.00001 -0.00003 -0.00025 -0.00027 -0.00278 D99 -0.00057 0.00001 0.00003 0.00024 0.00026 -0.00031 D100 3.14063 0.00000 0.00003 0.00012 0.00014 3.14078 D101 3.14053 0.00001 0.00002 0.00045 0.00047 3.14100 D102 -0.00145 0.00001 0.00002 0.00033 0.00035 -0.00110 D103 0.00223 -0.00000 0.00001 -0.00016 -0.00015 0.00208 D104 3.14089 -0.00000 0.00002 -0.00003 -0.00001 3.14088 D105 -3.13897 0.00000 0.00001 -0.00004 -0.00004 -3.13901 D106 -0.00031 0.00000 0.00002 0.00009 0.00011 -0.00020 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.048649 0.001800 NO RMS Displacement 0.009545 0.001200 NO Predicted change in Energy=-2.395518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.114145 5.350540 7.709556 2 9 0 -0.402216 7.471135 1.405181 3 9 0 2.914652 10.180781 4.794961 4 8 0 2.651008 5.928845 5.016887 5 1 0 1.715110 5.731674 4.883791 6 7 0 5.316694 6.020269 1.706170 7 7 0 4.970925 8.094527 2.533281 8 7 0 4.768272 7.155959 3.500088 9 7 0 1.851858 7.737118 8.744983 10 7 0 -0.008176 9.128513 15.995965 11 6 0 5.295240 7.364952 1.481442 12 6 0 4.979416 5.927402 2.981771 13 6 0 4.377348 7.531417 4.845234 14 6 0 2.850059 7.330295 5.106192 15 6 0 1.974625 8.120573 4.076875 16 6 0 1.143740 7.430124 3.185020 17 6 0 0.400340 8.161858 2.273831 18 6 0 0.410091 9.552510 2.234945 19 6 0 1.251740 10.251950 3.098141 20 6 0 2.005514 9.512914 3.968354 21 6 0 2.499825 7.847759 6.456531 22 6 0 2.151291 7.131785 7.577988 23 6 0 1.709778 5.512659 9.332803 24 6 0 1.611479 6.869539 9.726692 25 6 0 1.264469 7.333695 11.081890 26 6 0 1.148018 6.436310 12.153981 27 6 0 0.820831 6.889824 13.423483 28 6 0 0.603482 8.258020 13.639085 29 6 0 0.718042 9.164367 12.573525 30 6 0 1.046791 8.701905 11.309275 31 6 0 0.265214 8.729679 14.945941 32 1 0 5.529717 7.813276 0.527752 33 1 0 4.879090 5.022442 3.559137 34 1 0 1.090376 6.350704 3.147542 35 1 0 -0.269432 10.054847 1.550196 36 1 0 2.521866 8.923052 6.587605 37 1 0 1.551535 4.635700 9.942325 38 1 0 1.318178 5.376770 12.013347 39 1 0 0.735378 6.190954 14.245493 40 1 0 0.549310 10.220527 12.740727 41 1 0 1.135062 9.398201 10.486242 42 1 0 4.653107 8.571423 4.990255 43 1 0 4.921209 6.909206 5.556516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.111549 0.000000 3 F 5.697974 5.462088 0.000000 4 O 2.805909 4.974460 4.265879 0.000000 5 H 2.879139 4.428263 4.608834 0.965659 0.000000 6 N 6.837068 5.907752 5.711418 4.251479 4.811649 7 N 6.518012 5.525565 3.700799 4.029949 4.659217 8 N 5.293727 5.587658 3.776527 2.879113 3.642118 9 N 2.614700 7.682726 4.764839 4.219857 4.353081 10 N 9.351037 14.689899 11.623798 11.740924 11.746857 11 C 7.277818 5.698956 4.957369 4.642600 5.202010 12 C 5.558282 5.816417 5.063807 3.092439 3.783079 13 C 4.252371 5.889128 3.026737 2.361769 3.213732 14 C 3.352388 4.928955 2.868155 1.418329 1.973109 15 C 4.570439 3.634431 2.375659 2.478868 2.534817 16 C 5.073241 2.357857 3.646115 2.807389 2.469214 17 C 6.355135 1.369579 4.093154 4.192399 3.800829 18 C 7.108567 2.383375 3.636101 5.088404 4.828897 19 C 6.784741 3.651659 2.376876 4.932421 4.882228 20 C 5.597656 4.066433 1.398520 3.789675 3.901300 21 C 2.820447 5.837793 2.894113 2.403677 2.750837 22 C 1.786483 6.688730 4.198135 2.873329 3.067453 23 C 1.680692 8.434651 6.620808 4.436920 4.454404 24 C 2.574658 8.582798 6.081493 4.914041 4.975859 25 C 4.003435 9.820154 7.096089 6.378116 6.417631 26 C 4.676025 10.909206 8.443769 7.311267 7.326239 27 C 6.057311 12.094352 9.469207 8.657014 8.664144 28 C 6.774574 12.300367 9.341149 9.162954 9.180050 29 C 6.336606 11.351384 8.146426 8.444391 8.479949 30 C 5.032779 10.084914 6.936301 7.060986 7.110259 31 C 8.197707 13.615490 10.590922 10.588806 10.598920 32 H 8.325233 6.006227 5.536490 5.656003 6.152997 33 H 4.997854 6.207078 5.656389 2.812641 3.502640 34 H 4.781255 2.553237 4.550985 2.471434 1.946291 35 H 8.108616 2.591183 4.547829 6.129503 5.808707 36 H 3.766676 6.125017 2.224801 3.383653 3.706580 37 H 2.410972 9.205415 7.687742 5.209704 5.178483 38 H 4.376856 10.948941 8.816595 7.143646 7.149412 39 H 6.732441 12.954018 10.487160 9.428972 9.424027 40 H 7.174828 11.702955 8.290454 9.082586 9.123614 41 H 5.005211 9.409701 6.014154 6.651945 6.720665 42 H 4.920875 6.294416 2.377057 3.315468 4.087461 43 H 3.865828 6.774082 3.912728 2.531031 3.481122 6 7 8 9 10 6 N 0.000000 7 N 2.259693 0.000000 8 N 2.192875 1.362606 0.000000 9 N 8.031036 6.959997 6.029273 0.000000 10 N 15.563214 14.391123 13.522291 7.613964 0.000000 11 C 1.363501 1.320540 2.096738 8.047013 15.553384 12 C 1.322701 2.213063 1.350032 6.802301 14.300084 13 C 3.608276 2.452458 1.450244 4.650640 12.088107 14 C 4.400068 3.420818 2.507888 3.795090 11.401327 15 C 4.604448 3.370634 3.011250 4.685439 12.124856 16 C 4.646314 3.938723 3.648516 5.613275 12.974272 17 C 5.392511 4.578438 4.646975 6.645533 13.762204 18 C 6.068861 4.797491 5.132036 6.910494 13.773902 19 C 6.030635 4.336575 4.702417 6.210583 13.007819 20 C 5.317890 3.586770 3.661604 5.098357 12.201071 21 C 5.817250 4.643180 3.790118 2.380990 9.946416 22 C 6.762653 5.858863 4.845456 1.348319 8.916981 23 C 8.451807 7.970861 6.787885 2.305198 7.773254 24 C 8.875733 8.033159 6.986986 1.332002 6.857844 25 C 10.298045 9.348551 8.354157 2.443136 5.384155 26 C 11.256451 10.484377 9.408187 3.716014 4.831726 27 C 12.580315 11.716274 10.683018 4.865109 3.509508 28 C 13.023684 11.934830 11.016318 5.077600 2.585878 29 C 12.211976 10.956189 10.137323 4.240320 3.498824 30 C 10.846329 9.632539 8.787649 2.855616 4.822863 31 C 14.427401 13.289894 12.400068 6.477230 1.156010 32 H 2.156136 2.100832 3.137937 9.003073 16.482224 33 H 2.149568 3.240142 2.137209 6.589885 13.979265 34 H 4.477555 4.298476 3.781487 5.816643 13.191095 35 H 6.892528 5.680726 6.130587 7.850904 14.477796 36 H 6.329740 4.808522 4.207341 2.551397 9.744771 37 H 9.161206 8.862824 7.628992 3.338056 7.698352 38 H 11.074300 10.516673 9.356508 4.066726 5.629923 39 H 13.351112 12.599181 11.517777 5.821749 3.499468 40 H 12.733089 11.325304 10.610401 4.881590 3.478485 41 H 10.294956 8.925413 8.187442 2.510971 5.633540 42 H 4.211170 2.522927 2.058495 4.758260 11.965097 43 H 3.971370 3.247677 2.076817 4.502518 11.756115 11 12 13 14 15 11 C 0.000000 12 C 2.101734 0.000000 13 C 3.490750 2.531372 0.000000 14 C 4.372519 3.318951 1.562422 0.000000 15 C 4.281790 3.877889 2.590474 1.565380 0.000000 16 C 4.487915 4.124548 3.636316 2.571457 1.400891 17 C 5.022250 5.144115 4.777673 3.835998 2.393960 18 C 5.405355 5.880297 5.161158 4.374442 2.809078 19 C 5.224785 5.710590 4.497006 3.888825 2.454232 20 C 4.649814 4.761653 3.212607 2.602260 1.396906 21 C 5.727038 4.680822 2.494282 1.487901 2.452147 22 C 6.863429 5.529379 3.547250 2.576327 3.642348 23 C 8.827820 7.155289 5.597285 4.740072 5.873341 24 C 9.044318 7.597669 5.649491 4.805767 5.798050 25 C 10.412334 9.021664 6.973162 6.182482 7.084753 26 C 11.487599 9.953292 8.065086 7.305305 8.292144 27 C 12.761600 11.280489 9.308427 8.572579 9.497634 28 C 13.062100 11.754102 9.596970 8.872320 9.660993 29 C 12.133547 10.983578 8.705374 7.979373 8.652258 30 C 10.789953 9.618250 7.365221 6.603888 7.314809 31 C 14.438019 13.161224 10.971316 10.269390 11.019514 32 H 1.079582 3.143495 4.477505 5.326908 5.032831 33 H 3.158695 1.078132 2.863694 3.440426 4.278129 34 H 4.635243 3.915520 3.883352 2.809339 2.185862 35 H 6.181087 6.829028 6.230372 5.458893 3.893753 36 H 6.015994 5.292968 2.900917 2.199812 2.692064 37 H 9.646279 7.865633 6.507745 5.686404 6.835704 38 H 11.432013 9.761005 8.085968 7.339735 8.423002 39 H 13.604838 12.039632 10.169841 9.449699 10.424008 40 H 12.547895 11.545301 9.177363 8.481333 9.027937 41 H 10.125592 9.118255 6.768919 6.013517 6.589171 42 H 3.765592 3.336366 1.085674 2.191991 2.865623 43 H 4.117504 2.756200 1.090346 2.160965 3.512706 16 17 18 19 20 16 C 0.000000 17 C 1.385043 0.000000 18 C 2.438321 1.391230 0.000000 19 C 2.825229 2.402677 1.393806 0.000000 20 C 2.386270 2.696914 2.356193 1.368071 0.000000 21 C 3.565974 4.690573 5.009487 4.314700 3.034487 22 C 4.516894 5.679873 6.118807 5.532961 4.326718 23 C 6.464697 7.652579 8.269775 7.844851 6.698270 24 C 6.582287 7.660423 8.047854 7.450356 6.348319 25 C 7.898381 8.889008 9.160870 8.500389 7.476666 26 C 9.023854 10.057529 10.423172 9.827416 8.786654 27 C 10.257793 11.229854 11.508344 10.867486 9.883498 28 C 10.500703 11.367476 11.479004 10.747441 9.852081 29 C 9.556822 10.353243 10.350446 9.552516 8.707930 30 C 8.223767 9.074624 9.136323 8.358670 7.447551 31 C 11.865071 12.685545 12.738425 11.985863 11.142241 32 H 5.142439 5.429624 5.670098 5.554739 5.210232 33 H 4.459791 5.618465 6.499766 6.381061 5.346891 34 H 1.081387 2.125982 3.398115 3.904894 3.392754 35 H 3.399834 2.134396 1.087646 2.179208 3.364009 36 H 3.963035 4.867128 4.878674 3.944052 2.734051 37 H 7.323679 8.518500 9.213123 8.858612 7.725390 38 H 9.065652 10.171396 10.671391 10.161333 9.072047 39 H 11.137161 12.137438 12.476343 11.875259 10.875121 40 H 9.972523 10.668468 10.527919 9.668187 8.920525 41 H 7.561828 8.337389 8.284522 7.438181 6.576755 42 H 4.108174 5.062878 5.153392 4.239524 2.990056 43 H 4.490503 5.725680 6.194358 5.539183 4.219340 21 22 23 24 25 21 C 0.000000 22 C 1.375413 0.000000 23 C 3.788114 2.428143 0.000000 24 C 3.527042 2.230941 1.416310 0.000000 25 C 4.815009 3.620021 2.563938 1.473913 0.000000 26 C 6.023330 4.736027 3.021216 2.508827 1.402940 27 C 7.230150 5.999873 4.406866 3.780449 2.424230 28 C 7.439994 6.356180 5.225415 4.272091 2.798308 29 C 6.505830 5.580411 4.982047 3.764163 2.423823 30 C 5.137120 4.196153 3.810155 2.486163 1.403953 31 C 8.822775 7.771569 6.628974 5.702027 4.228259 32 H 6.658217 7.847549 9.869838 10.043094 11.393514 33 H 4.694487 5.295411 6.604549 7.219957 8.660207 34 H 3.895783 4.622172 6.272434 6.620117 7.996903 35 H 6.050797 7.123094 9.225926 8.974358 10.030488 36 H 1.083476 2.080101 4.452682 3.859999 4.930081 37 H 4.833977 3.490020 1.079637 2.245023 2.942821 38 H 6.195182 4.842165 2.712403 2.746484 2.167961 39 H 8.156360 6.880814 5.054113 4.652697 3.405023 40 H 6.994687 6.225797 5.926605 4.630521 3.405435 41 H 4.528246 3.824566 4.093672 2.682913 2.152609 42 H 2.703753 3.876596 6.072639 5.880625 7.079749 43 H 2.748455 3.436325 5.150143 5.324120 6.639405 26 27 28 29 30 26 C 0.000000 27 C 1.387213 0.000000 28 C 2.412609 1.402029 0.000000 29 C 2.793419 2.430338 1.403570 0.000000 30 C 2.420060 2.793666 2.412793 1.385740 0.000000 31 C 3.719399 2.451868 1.429951 2.454051 3.719808 32 H 12.500581 13.759587 14.013302 13.041408 11.710147 33 H 9.475825 10.828753 11.417317 10.757744 9.396255 34 H 9.007030 10.293603 10.674614 9.844007 8.493758 35 H 11.293503 12.336165 12.252828 11.103235 9.939945 36 H 6.249471 7.331900 7.337972 6.256457 4.951659 37 H 2.880355 4.211112 5.261753 5.303466 4.319415 38 H 1.082293 2.127244 3.384585 3.875546 3.409675 39 H 2.145902 1.082323 2.158214 3.411300 3.875981 40 H 3.875954 3.410786 2.159031 1.082543 2.145403 41 H 3.399164 3.875317 3.394556 2.141340 1.081667 42 H 8.256108 9.414533 9.555100 8.564012 7.276850 43 H 7.614929 8.871451 9.262288 8.484738 7.163736 31 32 33 34 35 31 C 0.000000 32 H 15.376572 0.000000 33 H 12.833190 4.171495 0.000000 34 H 12.064105 5.358187 4.035845 0.000000 35 H 13.471744 6.300807 7.474505 4.256908 0.000000 36 H 8.659773 6.855697 5.472008 4.527711 5.869224 37 H 6.591772 10.703136 7.208834 7.023033 10.154354 38 H 4.577209 12.473673 9.180376 8.922048 11.570757 39 H 2.675221 14.621697 11.521023 11.104776 13.308263 40 H 2.676996 13.407314 11.404765 10.358449 11.221664 41 H 4.592655 10.999841 9.008318 7.946430 9.069548 42 H 10.880916 4.610550 3.833332 4.584783 6.185947 43 H 10.637374 5.145492 2.747940 4.559644 7.272441 36 37 38 39 40 36 H 0.000000 37 H 5.529655 0.000000 38 H 6.592697 2.211961 0.000000 39 H 8.324611 4.647815 2.446431 0.000000 40 H 6.590548 6.326595 4.958046 4.305392 0.000000 41 H 4.165136 4.811519 4.305518 4.957635 2.470228 42 H 2.686513 7.045045 8.405437 10.328342 8.923592 43 H 3.297812 5.979871 7.551216 9.671369 9.038320 41 42 43 41 H 0.000000 42 H 6.577694 0.000000 43 H 6.695685 1.776372 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): 0.3067450 0.0580457 0.0547668 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 2788.5486040712 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.43D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.000633 -0.000414 0.000766 Rot= 1.000000 0.000029 -0.000002 -0.000091 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= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 948 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3353 1318. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.02476 SCF Done: E(RB3LYP) = -1755.13269793 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 -0.000103424 0.000052074 0.000308284 2 9 -0.000021803 -0.000078128 0.000035404 3 9 0.000097867 0.000067259 -0.000158624 4 8 -0.000042930 -0.000297023 0.000215883 5 1 0.000046510 0.000007284 -0.000116657 6 7 0.000050503 -0.000399301 -0.000153877 7 7 -0.000115904 0.000365569 0.000101713 8 7 0.000076039 0.000075691 -0.000332039 9 7 -0.000005448 -0.000104785 -0.000272719 10 7 -0.000043366 -0.000549448 0.000374541 11 6 -0.000084162 -0.000155694 0.000571108 12 6 0.000021604 0.000102500 -0.000227856 13 6 -0.000005387 0.000042544 0.000056301 14 6 -0.000101305 0.000192449 -0.000205127 15 6 -0.000018120 -0.000215211 -0.000006469 16 6 0.000128054 0.000178087 -0.000006576 17 6 -0.000075431 -0.000138426 -0.000213896 18 6 0.000066391 0.000112117 0.000099827 19 6 0.000166176 0.000150742 0.000142309 20 6 -0.000326248 0.000143742 -0.000093657 21 6 0.000086867 -0.000097735 0.000095290 22 6 0.000070160 0.000123213 -0.000076012 23 6 0.000060907 0.000027404 -0.000137291 24 6 -0.000004903 -0.000158532 0.000204199 25 6 -0.000032732 0.000011250 0.000076300 26 6 0.000027328 -0.000185204 -0.000043337 27 6 0.000001804 -0.000025529 0.000042353 28 6 0.000007265 -0.000774992 0.000260183 29 6 -0.000048437 0.000259342 0.000052998 30 6 0.000024045 -0.000006270 0.000040309 31 6 0.000068090 0.001193044 -0.000687176 32 1 -0.000035839 -0.000040839 0.000083514 33 1 0.000028942 0.000072718 -0.000038017 34 1 -0.000030742 0.000070163 0.000008710 35 1 0.000012898 -0.000071874 0.000022328 36 1 0.000000898 -0.000051580 -0.000008862 37 1 0.000000716 0.000022806 -0.000028957 38 1 -0.000028589 0.000094002 0.000020318 39 1 0.000008746 0.000021240 -0.000060418 40 1 0.000018391 -0.000054203 -0.000021650 41 1 -0.000016738 0.000004923 0.000055318 42 1 0.000059218 -0.000012882 0.000045169 43 1 0.000012093 0.000027494 -0.000023142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193044 RMS 0.000199022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001402706 RMS 0.000135907 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= -6.12D-06 DEPred=-2.40D-05 R= 2.55D-01 Trust test= 2.55D-01 RLast= 4.41D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00253 0.00611 0.00865 0.01020 0.01084 Eigenvalues --- 0.01155 0.01439 0.01511 0.01609 0.01687 Eigenvalues --- 0.01721 0.01756 0.01776 0.01970 0.02037 Eigenvalues --- 0.02054 0.02086 0.02107 0.02115 0.02121 Eigenvalues --- 0.02126 0.02156 0.02157 0.02179 0.02189 Eigenvalues --- 0.02192 0.02214 0.02247 0.02286 0.02299 Eigenvalues --- 0.02392 0.02441 0.02475 0.02485 0.02667 Eigenvalues --- 0.03612 0.04737 0.05417 0.05723 0.06766 Eigenvalues --- 0.07454 0.07741 0.09449 0.12029 0.12860 Eigenvalues --- 0.15549 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16011 0.16027 0.16047 Eigenvalues --- 0.16108 0.17331 0.19622 0.20852 0.22033 Eigenvalues --- 0.22122 0.22714 0.22985 0.23569 0.23671 Eigenvalues --- 0.23749 0.24007 0.24302 0.24878 0.24985 Eigenvalues --- 0.24991 0.24998 0.25018 0.25206 0.25447 Eigenvalues --- 0.25973 0.26195 0.26994 0.28617 0.31807 Eigenvalues --- 0.33373 0.34578 0.34741 0.35148 0.35207 Eigenvalues --- 0.35321 0.35523 0.35542 0.35570 0.35696 Eigenvalues --- 0.35730 0.35969 0.36033 0.36127 0.36529 Eigenvalues --- 0.38619 0.40994 0.41108 0.41437 0.41749 Eigenvalues --- 0.42203 0.43040 0.43727 0.45045 0.45176 Eigenvalues --- 0.45458 0.46020 0.46446 0.46610 0.47723 Eigenvalues --- 0.48150 0.48652 0.49366 0.50784 0.52176 Eigenvalues --- 0.52753 0.53368 0.53923 0.54237 0.55019 Eigenvalues --- 0.59317 0.63340 1.30769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.73187811D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89163 0.34664 -0.09821 -0.14006 Iteration 1 RMS(Cart)= 0.00302039 RMS(Int)= 0.00002334 Iteration 2 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37596 0.00002 0.00084 -0.00071 0.00013 3.37610 R2 3.17605 -0.00015 0.00096 -0.00122 -0.00026 3.17579 R3 2.58813 0.00003 -0.00061 0.00064 0.00004 2.58817 R4 2.64282 0.00000 0.00029 0.00008 0.00037 2.64319 R5 1.82483 -0.00003 0.00003 -0.00007 -0.00004 1.82479 R6 2.68025 0.00028 0.00033 -0.00010 0.00023 2.68048 R7 2.57664 0.00008 -0.00012 0.00017 0.00005 2.57669 R8 2.49954 -0.00026 0.00002 -0.00023 -0.00021 2.49933 R9 2.57495 -0.00027 0.00045 -0.00066 -0.00020 2.57475 R10 2.49546 -0.00003 -0.00001 -0.00001 -0.00002 2.49544 R11 2.55119 0.00008 0.00016 -0.00006 0.00010 2.55129 R12 2.74056 -0.00003 -0.00032 0.00022 -0.00010 2.74046 R13 2.54795 -0.00005 -0.00000 0.00003 0.00003 2.54798 R14 2.51712 0.00023 -0.00024 0.00018 -0.00006 2.51706 R15 2.18454 0.00016 -0.00011 0.00014 0.00003 2.18457 R16 2.04011 -0.00010 0.00023 -0.00033 -0.00010 2.04001 R17 2.03737 -0.00008 0.00017 -0.00023 -0.00007 2.03731 R18 2.95255 0.00001 -0.00031 0.00038 0.00006 2.95261 R19 2.05163 0.00001 0.00017 -0.00021 -0.00004 2.05158 R20 2.06045 -0.00002 0.00017 -0.00020 -0.00003 2.06042 R21 2.95814 0.00021 -0.00175 0.00178 0.00004 2.95818 R22 2.81173 0.00010 0.00031 0.00000 0.00031 2.81204 R23 2.64730 -0.00010 0.00022 -0.00030 -0.00008 2.64722 R24 2.63977 0.00028 -0.00086 0.00114 0.00029 2.64006 R25 2.61735 -0.00003 0.00027 -0.00029 -0.00002 2.61733 R26 2.04353 -0.00007 0.00016 -0.00019 -0.00003 2.04350 R27 2.62904 0.00012 -0.00009 0.00014 0.00005 2.62909 R28 2.63391 0.00006 -0.00055 0.00066 0.00011 2.63402 R29 2.05535 -0.00006 0.00008 -0.00014 -0.00006 2.05529 R30 2.58528 -0.00013 -0.00044 0.00026 -0.00018 2.58510 R31 2.59915 0.00010 -0.00011 0.00001 -0.00010 2.59906 R32 2.04747 -0.00005 0.00015 -0.00021 -0.00006 2.04741 R33 2.67644 -0.00009 -0.00016 0.00025 0.00010 2.67653 R34 2.04022 -0.00004 0.00008 -0.00011 -0.00004 2.04018 R35 2.78529 0.00011 -0.00011 0.00021 0.00010 2.78540 R36 2.65117 0.00004 -0.00014 0.00017 0.00003 2.65120 R37 2.65309 0.00006 0.00001 0.00008 0.00009 2.65317 R38 2.62145 0.00004 -0.00003 0.00002 -0.00001 2.62145 R39 2.04524 -0.00010 0.00027 -0.00036 -0.00008 2.04515 R40 2.64945 0.00004 -0.00001 0.00005 0.00003 2.64949 R41 2.04529 -0.00006 0.00019 -0.00024 -0.00005 2.04524 R42 2.65236 0.00002 -0.00010 0.00013 0.00003 2.65239 R43 2.70222 -0.00008 0.00013 -0.00021 -0.00008 2.70214 R44 2.61867 -0.00005 0.00004 -0.00012 -0.00008 2.61859 R45 2.04571 -0.00006 0.00018 -0.00023 -0.00004 2.04567 R46 2.04406 -0.00004 0.00012 -0.00017 -0.00004 2.04401 A1 1.55075 0.00015 -0.00029 0.00039 0.00009 1.55084 A2 1.92458 0.00001 -0.00019 0.00019 0.00000 1.92458 A3 1.79690 -0.00039 0.00132 -0.00193 -0.00060 1.79629 A4 1.79377 -0.00039 0.00140 -0.00206 -0.00067 1.79310 A5 1.90833 0.00019 -0.00078 0.00108 0.00030 1.90862 A6 2.11750 -0.00015 0.00013 -0.00038 -0.00025 2.11725 A7 2.25733 -0.00004 0.00064 -0.00069 -0.00005 2.25728 A8 1.96661 0.00017 -0.00003 0.00022 0.00018 1.96679 A9 2.00142 0.00046 -0.00162 0.00241 0.00079 2.00221 A10 2.15523 -0.00023 0.00081 -0.00117 -0.00037 2.15486 A11 2.12651 -0.00023 0.00081 -0.00123 -0.00042 2.12609 A12 1.92436 0.00014 -0.00032 0.00051 0.00018 1.92455 A13 2.21319 -0.00007 0.00013 -0.00025 -0.00012 2.21307 A14 2.14563 -0.00007 0.00020 -0.00026 -0.00006 2.14557 A15 1.96610 -0.00009 0.00034 -0.00052 -0.00018 1.96592 A16 1.87909 0.00001 -0.00047 0.00062 0.00015 1.87924 A17 1.89956 0.00003 0.00083 -0.00094 -0.00012 1.89945 A18 1.92761 0.00004 -0.00081 0.00098 0.00017 1.92777 A19 1.88091 0.00005 -0.00005 0.00008 0.00003 1.88094 A20 1.91009 -0.00004 0.00020 -0.00026 -0.00006 1.91003 A21 1.82747 0.00007 0.00087 -0.00112 -0.00025 1.82722 A22 1.95946 0.00003 0.00023 0.00001 0.00024 1.95970 A23 1.94739 -0.00006 0.00025 -0.00067 -0.00042 1.94697 A24 1.95181 -0.00009 -0.00081 0.00114 0.00033 1.95214 A25 1.91443 -0.00010 0.00025 -0.00047 -0.00021 1.91421 A26 1.86454 0.00013 -0.00077 0.00105 0.00028 1.86482 A27 2.09612 -0.00004 0.00182 -0.00184 -0.00002 2.09610 A28 2.14351 0.00018 -0.00232 0.00267 0.00035 2.14386 A29 2.04307 -0.00014 0.00045 -0.00078 -0.00033 2.04274 A30 2.06779 0.00014 -0.00021 0.00033 0.00011 2.06790 A31 2.14516 -0.00005 0.00048 -0.00041 0.00006 2.14522 A32 2.06924 -0.00009 -0.00033 0.00017 -0.00017 2.06908 A33 2.05480 -0.00005 0.00020 -0.00034 -0.00014 2.05467 A34 2.08346 0.00015 -0.00036 0.00051 0.00016 2.08362 A35 2.14447 -0.00010 0.00016 -0.00019 -0.00003 2.14444 A36 2.08120 0.00008 -0.00097 0.00116 0.00019 2.08140 A37 2.06563 -0.00010 0.00079 -0.00094 -0.00015 2.06548 A38 2.13577 0.00002 0.00017 -0.00021 -0.00004 2.13573 A39 2.04379 -0.00010 0.00154 -0.00196 -0.00042 2.04337 A40 2.03136 0.00006 -0.00078 0.00077 -0.00002 2.03133 A41 2.06708 -0.00018 0.00190 -0.00241 -0.00052 2.06656 A42 2.18422 0.00012 -0.00100 0.00150 0.00050 2.18472 A43 2.23774 0.00028 -0.00040 0.00055 0.00015 2.23789 A44 2.03774 -0.00014 -0.00005 -0.00011 -0.00015 2.03758 A45 2.00770 -0.00013 0.00045 -0.00045 0.00000 2.00770 A46 1.95981 -0.00021 0.00009 -0.00029 -0.00021 1.95960 A47 2.19487 0.00026 -0.00033 0.00053 0.00020 2.19506 A48 2.12737 -0.00005 0.00026 -0.00022 0.00003 2.12741 A49 1.95812 0.00001 -0.00011 0.00018 0.00005 1.95818 A50 2.09691 -0.00001 0.00034 -0.00029 0.00004 2.09695 A51 2.22813 0.00000 -0.00021 0.00011 -0.00010 2.22803 A52 1.98942 -0.00012 0.00040 -0.00052 -0.00012 1.98930 A53 2.11184 0.00009 -0.00036 0.00055 0.00019 2.11202 A54 2.18187 0.00004 -0.00003 -0.00003 -0.00006 2.18181 A55 2.11851 -0.00001 0.00036 -0.00038 -0.00001 2.11849 A56 2.08555 -0.00000 -0.00011 0.00010 -0.00001 2.08554 A57 2.07913 0.00001 -0.00025 0.00028 0.00002 2.07916 A58 2.10574 -0.00004 0.00011 -0.00015 -0.00005 2.10569 A59 2.11046 0.00003 -0.00014 0.00021 0.00008 2.11054 A60 2.06695 0.00001 0.00003 -0.00006 -0.00003 2.06692 A61 2.09016 -0.00002 0.00027 -0.00030 -0.00003 2.09014 A62 2.09736 -0.00001 0.00004 -0.00008 -0.00005 2.09731 A63 2.09566 0.00003 -0.00031 0.00038 0.00007 2.09573 A64 2.09528 0.00007 -0.00046 0.00056 0.00010 2.09538 A65 2.09335 0.00023 0.00025 -0.00006 0.00019 2.09354 A66 2.09456 -0.00030 0.00021 -0.00050 -0.00029 2.09427 A67 2.09033 -0.00007 0.00028 -0.00038 -0.00010 2.09023 A68 2.09443 0.00005 -0.00033 0.00042 0.00009 2.09452 A69 2.09842 0.00002 0.00005 -0.00004 0.00001 2.09843 A70 2.10572 0.00005 0.00006 -0.00001 0.00005 2.10577 A71 2.08455 0.00002 -0.00036 0.00041 0.00005 2.08460 A72 2.09291 -0.00007 0.00030 -0.00040 -0.00010 2.09281 A73 3.15774 -0.00140 -0.00441 -0.01392 -0.01833 3.13941 A74 3.14256 -0.00006 -0.00049 -0.00009 -0.00058 3.14198 D1 -0.00771 -0.00002 0.00045 -0.00180 -0.00135 -0.00906 D2 3.08319 -0.00001 0.00058 -0.00149 -0.00091 3.08227 D3 0.00251 0.00001 -0.00022 0.00144 0.00122 0.00372 D4 3.13731 0.00000 -0.00034 0.00080 0.00045 3.13777 D5 -2.82662 0.00005 0.00307 -0.00089 0.00218 -2.82444 D6 -0.70555 0.00000 0.00277 -0.00021 0.00256 -0.70299 D7 1.38699 0.00015 0.00211 0.00068 0.00279 1.38978 D8 0.00231 -0.00001 0.00001 -0.00035 -0.00033 0.00198 D9 3.13583 0.00002 -0.00025 0.00047 0.00022 3.13605 D10 -0.00228 0.00000 -0.00002 0.00008 0.00006 -0.00222 D11 3.14136 0.00002 -0.00074 0.00106 0.00032 -3.14150 D12 -0.00016 -0.00002 0.00000 -0.00039 -0.00039 -0.00055 D13 -3.13440 -0.00001 0.00040 -0.00066 -0.00026 -3.13465 D14 -0.00136 0.00002 -0.00001 0.00046 0.00045 -0.00090 D15 -3.13502 -0.00001 0.00025 -0.00034 -0.00009 -3.13511 D16 0.00163 0.00001 0.00001 0.00020 0.00021 0.00184 D17 3.14126 -0.00001 0.00070 -0.00074 -0.00003 3.14123 D18 3.13510 0.00000 -0.00044 0.00050 0.00007 3.13516 D19 -0.00846 -0.00002 0.00026 -0.00044 -0.00018 -0.00864 D20 1.76528 -0.00004 -0.00199 0.00122 -0.00077 1.76451 D21 -0.36421 -0.00003 -0.00086 -0.00011 -0.00097 -0.36518 D22 -2.43304 -0.00000 -0.00128 0.00036 -0.00092 -2.43395 D23 -1.36734 -0.00003 -0.00149 0.00088 -0.00061 -1.36795 D24 2.78636 -0.00002 -0.00036 -0.00045 -0.00081 2.78555 D25 0.71754 0.00000 -0.00079 0.00003 -0.00076 0.71678 D26 0.01106 0.00002 -0.00056 0.00166 0.00111 0.01217 D27 -3.08208 0.00001 -0.00066 0.00135 0.00069 -3.08140 D28 -0.00929 -0.00002 0.00039 -0.00057 -0.00018 -0.00948 D29 -3.14061 -0.00001 0.00025 -0.00064 -0.00039 -3.14100 D30 1.13830 0.00008 0.00286 -0.00044 0.00242 1.14072 D31 -0.98779 0.00005 0.00248 -0.00038 0.00209 -0.98569 D32 -3.05311 -0.00000 0.00378 -0.00210 0.00168 -3.05143 D33 -3.04305 0.00005 0.00192 0.00069 0.00261 -3.04044 D34 1.11405 0.00002 0.00153 0.00075 0.00228 1.11633 D35 -0.95127 -0.00003 0.00283 -0.00097 0.00187 -0.94941 D36 -0.95736 0.00005 0.00166 0.00099 0.00265 -0.95471 D37 -3.08345 0.00002 0.00127 0.00105 0.00233 -3.08112 D38 1.13441 -0.00003 0.00257 -0.00066 0.00191 1.13632 D39 -0.02601 0.00003 0.00154 -0.00209 -0.00055 -0.02655 D40 -3.13308 0.00006 0.00325 -0.00389 -0.00064 -3.13372 D41 2.02228 0.00007 0.00226 -0.00274 -0.00048 2.02180 D42 -1.08479 0.00010 0.00397 -0.00454 -0.00058 -1.08537 D43 -2.16610 -0.00001 0.00161 -0.00198 -0.00037 -2.16647 D44 1.01001 0.00002 0.00332 -0.00378 -0.00046 1.00954 D45 0.11214 -0.00002 0.00150 -0.00224 -0.00075 0.11139 D46 -3.03387 -0.00003 0.00209 -0.00289 -0.00081 -3.03468 D47 -1.90475 -0.00001 0.00013 -0.00019 -0.00007 -1.90482 D48 1.23242 -0.00002 0.00072 -0.00084 -0.00013 1.23229 D49 2.25977 0.00007 0.00142 -0.00194 -0.00052 2.25925 D50 -0.88625 0.00006 0.00201 -0.00259 -0.00058 -0.88682 D51 -3.12328 0.00000 0.00069 -0.00068 0.00002 -3.12326 D52 -0.03027 0.00003 -0.00129 0.00153 0.00025 -0.03002 D53 -0.01427 -0.00002 -0.00096 0.00109 0.00013 -0.01414 D54 3.07875 0.00001 -0.00294 0.00331 0.00036 3.07911 D55 0.04891 0.00013 -0.00357 0.00478 0.00122 0.05013 D56 -3.12827 -0.00002 -0.00035 -0.00010 -0.00045 -3.12872 D57 -3.05915 0.00016 -0.00193 0.00305 0.00112 -3.05803 D58 0.04686 0.00001 0.00129 -0.00183 -0.00055 0.04631 D59 3.13660 0.00004 0.00016 0.00025 0.00041 3.13701 D60 -0.03751 0.00001 0.00035 -0.00013 0.00021 -0.03730 D61 0.04144 0.00001 0.00204 -0.00185 0.00018 0.04162 D62 -3.13268 -0.00002 0.00223 -0.00224 -0.00001 -3.13269 D63 -3.11486 -0.00001 0.00019 -0.00053 -0.00034 -3.11520 D64 0.06260 -0.00003 0.00038 -0.00087 -0.00049 0.06211 D65 0.05977 0.00003 -0.00001 -0.00013 -0.00014 0.05963 D66 -3.04596 0.00001 0.00018 -0.00046 -0.00028 -3.04625 D67 -0.02759 -0.00004 0.00026 -0.00052 -0.00026 -0.02785 D68 3.07663 -0.00002 0.00007 -0.00018 -0.00011 3.07652 D69 3.07987 -0.00013 0.00228 -0.00337 -0.00108 3.07879 D70 -0.02548 0.00002 -0.00092 0.00154 0.00062 -0.02486 D71 0.05921 -0.00001 0.00017 -0.00079 -0.00062 0.05859 D72 -3.13763 -0.00001 0.00031 -0.00045 -0.00015 -3.13778 D73 -3.07802 0.00000 -0.00041 -0.00015 -0.00056 -3.07858 D74 0.00832 0.00000 -0.00027 0.00019 -0.00009 0.00823 D75 0.00322 0.00000 -0.00004 -0.00085 -0.00089 0.00234 D76 3.13406 -0.00000 0.00010 -0.00077 -0.00067 3.13339 D77 -3.13095 0.00001 0.00009 -0.00014 -0.00005 -3.13101 D78 -0.00012 0.00000 0.00023 -0.00006 0.00017 0.00005 D79 -3.02272 -0.00002 -0.00054 -0.00039 -0.00093 -3.02365 D80 0.11742 -0.00003 -0.00040 -0.00057 -0.00097 0.11644 D81 0.13034 -0.00002 -0.00069 -0.00047 -0.00116 0.12917 D82 -3.01271 -0.00002 -0.00055 -0.00065 -0.00120 -3.01391 D83 3.14142 -0.00001 0.00037 -0.00040 -0.00003 3.14138 D84 0.00808 -0.00001 0.00047 -0.00057 -0.00010 0.00799 D85 0.00127 -0.00000 0.00022 -0.00022 0.00000 0.00128 D86 -3.13206 -0.00000 0.00033 -0.00039 -0.00006 -3.13212 D87 3.14046 0.00000 -0.00033 0.00037 0.00004 3.14050 D88 0.00164 0.00001 -0.00045 0.00049 0.00005 0.00169 D89 -0.00255 0.00000 -0.00019 0.00019 -0.00000 -0.00255 D90 -3.14137 0.00000 -0.00031 0.00032 0.00001 -3.14136 D91 0.00046 0.00000 -0.00010 0.00010 0.00001 0.00046 D92 -3.13902 -0.00000 -0.00002 -0.00002 -0.00003 -3.13905 D93 3.13399 0.00000 -0.00020 0.00027 0.00007 3.13406 D94 -0.00548 0.00000 -0.00012 0.00015 0.00003 -0.00545 D95 -0.00095 0.00000 -0.00006 0.00005 -0.00002 -0.00097 D96 3.14092 0.00000 -0.00004 0.00002 -0.00002 3.14090 D97 3.13852 0.00000 -0.00014 0.00016 0.00002 3.13854 D98 -0.00278 0.00000 -0.00012 0.00014 0.00002 -0.00277 D99 -0.00031 -0.00000 0.00009 -0.00007 0.00002 -0.00029 D100 3.14078 0.00000 0.00013 -0.00010 0.00003 3.14081 D101 3.14100 -0.00000 0.00007 -0.00005 0.00003 3.14102 D102 -0.00110 -0.00000 0.00011 -0.00007 0.00004 -0.00106 D103 0.00208 0.00000 0.00004 -0.00005 -0.00001 0.00207 D104 3.14088 -0.00000 0.00015 -0.00017 -0.00002 3.14086 D105 -3.13901 -0.00000 0.00000 -0.00003 -0.00002 -3.13903 D106 -0.00020 -0.00000 0.00011 -0.00015 -0.00004 -0.00024 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.030585 0.001800 NO RMS Displacement 0.003020 0.001200 NO Predicted change in Energy=-1.686397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111008 5.350667 7.710002 2 9 0 -0.400888 7.468576 1.403894 3 9 0 2.914507 10.180605 4.793055 4 8 0 2.650817 5.927980 5.017765 5 1 0 1.715281 5.730797 4.882300 6 7 0 5.316362 6.022904 1.704916 7 7 0 4.970587 8.096595 2.535038 8 7 0 4.768130 7.156548 3.500297 9 7 0 1.850829 7.737619 8.744831 10 7 0 -0.005815 9.112328 16.003431 11 6 0 5.295073 7.368012 1.482575 12 6 0 4.979071 5.928611 2.980292 13 6 0 4.377348 7.530167 4.845936 14 6 0 2.849826 7.329614 5.106176 15 6 0 1.974733 8.119514 4.076251 16 6 0 1.144489 7.428708 3.184141 17 6 0 0.401349 8.159942 2.272359 18 6 0 0.410927 9.550605 2.232928 19 6 0 1.251957 10.250763 3.096235 20 6 0 2.004953 9.511980 3.967185 21 6 0 2.499395 7.847414 6.456518 22 6 0 2.150136 7.131906 7.577983 23 6 0 1.708366 5.513476 9.333466 24 6 0 1.610433 6.870553 9.726949 25 6 0 1.264022 7.335153 11.082208 26 6 0 1.146530 6.437890 12.154306 27 6 0 0.819978 6.891850 13.423808 28 6 0 0.604339 8.260345 13.639345 29 6 0 0.719956 9.166607 12.573806 30 6 0 1.048049 8.703677 11.309602 31 6 0 0.266699 8.732735 14.946056 32 1 0 5.529449 7.817606 0.529522 33 1 0 4.878783 5.022963 3.556516 34 1 0 1.091184 6.349291 3.146962 35 1 0 -0.268234 10.052412 1.547486 36 1 0 2.522045 8.922687 6.587374 37 1 0 1.550078 4.636825 9.943387 38 1 0 1.315293 5.378165 12.013723 39 1 0 0.733686 6.193090 14.245788 40 1 0 0.552579 10.222964 12.740967 41 1 0 1.137110 9.399880 10.486606 42 1 0 4.653944 8.569666 4.992824 43 1 0 4.920635 6.906310 5.556189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.110707 0.000000 3 F 5.699341 5.461992 0.000000 4 O 2.805855 4.974575 4.266714 0.000000 5 H 2.880450 4.426890 4.609436 0.965639 0.000000 6 N 6.840120 5.904873 5.708939 4.253129 4.811328 7 N 6.519016 5.525092 3.697188 4.030901 4.658719 8 N 5.295576 5.586682 3.775191 2.880122 3.641784 9 N 2.614595 7.683227 4.766144 4.219692 4.354865 10 N 9.349438 14.697090 11.633659 11.742343 11.750594 11 C 7.279340 5.697392 4.953488 4.643635 5.201299 12 C 5.561471 5.813818 5.062409 3.093875 3.782736 13 C 4.253162 5.889226 3.027792 2.361660 3.213356 14 C 3.352908 4.928828 2.868864 1.418449 1.973202 15 C 4.570473 3.634389 2.375938 2.479185 2.534364 16 C 5.073049 2.357766 3.646163 2.807736 2.468289 17 C 6.354756 1.369599 4.093038 4.192733 3.799863 18 C 7.108311 2.383523 3.635803 5.088794 4.828193 19 C 6.784965 3.651914 2.376593 4.933106 4.882088 20 C 5.597897 4.066205 1.398718 3.790239 3.901114 21 C 2.820605 5.838164 2.895377 2.403574 2.751920 22 C 1.786553 6.688830 4.199364 2.873123 3.069024 23 C 1.680555 8.435015 6.622100 4.436813 4.456473 24 C 2.574627 8.583489 6.082793 4.913986 4.978017 25 C 4.003416 9.821379 7.097475 6.378151 6.420004 26 C 4.675908 10.910003 8.445217 7.311164 7.328406 27 C 6.057192 12.095513 9.470631 8.656938 8.666427 28 C 6.774466 12.302180 9.342436 9.162949 9.182518 29 C 6.336641 11.353701 8.147658 8.444566 8.482613 30 C 5.032860 10.087018 6.937605 7.061202 7.112905 31 C 8.197581 13.617412 10.592008 10.588750 10.601377 32 H 8.326513 6.004602 5.531672 5.656990 6.152181 33 H 5.001941 6.204010 5.655854 2.813919 3.502353 34 H 4.781069 2.552913 4.551165 2.471813 1.945104 35 H 8.108255 2.591220 4.547526 6.129815 5.807898 36 H 3.766772 6.125882 2.226199 3.383567 3.707601 37 H 2.410856 9.205869 7.689024 5.209651 5.180605 38 H 4.376750 10.949135 8.818104 7.143483 7.151331 39 H 6.732250 12.954858 10.488585 9.428791 9.426142 40 H 7.174859 11.705767 8.291551 9.082805 9.126340 41 H 5.005411 9.412280 6.015413 6.652340 6.723444 42 H 4.920521 6.296359 2.379217 3.315365 4.087436 43 H 3.866903 6.773204 3.915090 2.529646 3.479978 6 7 8 9 10 6 N 0.000000 7 N 2.260279 0.000000 8 N 2.192965 1.362499 0.000000 9 N 8.031847 6.958684 6.029381 0.000000 10 N 15.566554 14.394231 13.525678 7.617363 0.000000 11 C 1.363527 1.320531 2.096088 8.046104 15.556262 12 C 1.322588 2.213251 1.350085 6.803552 14.303401 13 C 3.608267 2.452147 1.450189 4.650561 12.091527 14 C 4.399983 3.420035 2.507726 3.795297 11.405390 15 C 4.602769 3.369126 3.010332 4.685813 12.131194 16 C 4.644235 3.937822 3.647575 5.613877 12.980445 17 C 5.389460 4.577222 4.645796 6.646221 13.770082 18 C 6.065209 4.795406 5.130590 6.911232 13.783777 19 C 6.027433 4.334004 4.701160 6.211375 13.018207 20 C 5.315726 3.584598 3.660764 5.098825 12.209591 21 C 5.817375 4.641863 3.789947 2.380981 9.950860 22 C 6.763711 5.858060 4.845826 1.348335 8.919549 23 C 8.454107 7.970773 6.788793 2.305125 7.770365 24 C 8.877242 8.032272 6.987420 1.331972 6.857991 25 C 10.299371 9.347328 8.354403 2.443287 5.384168 26 C 11.258306 10.483561 9.408737 3.716161 4.826622 27 C 12.581929 11.715130 10.683353 4.865265 3.502415 28 C 13.024587 11.933003 11.016162 5.077720 2.585936 29 C 12.212394 10.953979 10.136894 4.240510 3.505997 30 C 10.846890 9.630567 8.787370 2.855832 4.828007 31 C 14.428099 13.287761 12.399704 6.477261 1.156026 32 H 2.155903 2.100537 3.137213 9.001664 16.485063 33 H 2.149367 3.240226 2.137192 6.592153 13.982413 34 H 4.476399 4.298522 3.781064 5.817272 13.195702 35 H 6.888355 5.678532 6.128986 7.851782 14.488857 36 H 6.328929 4.806164 4.206446 2.551380 9.751316 37 H 9.163979 8.863043 7.630090 3.337950 7.692532 38 H 11.076811 10.516487 9.357519 4.066875 5.622016 39 H 13.353027 12.598267 11.518271 5.821864 3.486849 40 H 12.732971 11.322599 10.609608 4.881752 3.491272 41 H 10.295056 8.923090 8.186902 2.511232 5.641305 42 H 4.211310 2.522850 2.058538 4.756817 11.968345 43 H 3.971058 3.247557 2.076672 4.503579 11.759306 11 12 13 14 15 11 C 0.000000 12 C 2.101163 0.000000 13 C 3.490087 2.531339 0.000000 14 C 4.371634 3.319017 1.562456 0.000000 15 C 4.279786 3.876497 2.590812 1.565400 0.000000 16 C 4.486241 4.122604 3.636377 2.571422 1.400849 17 C 5.019905 5.141551 4.777917 3.836015 2.393992 18 C 5.402001 5.877527 5.161635 4.374538 2.809154 19 C 5.221201 5.708398 4.497907 3.889236 2.454599 20 C 4.647017 4.760238 3.213728 2.602659 1.397058 21 C 5.725884 4.681319 2.494259 1.488067 2.452545 22 C 6.862971 5.530783 3.547276 2.576526 3.642563 23 C 8.828378 7.157700 5.597181 4.740387 5.873729 24 C 9.043989 7.599497 5.649354 4.806077 5.798535 25 C 10.411695 9.023358 6.972942 6.182861 7.085462 26 C 11.487444 9.955415 8.064957 7.305651 8.292693 27 C 12.761122 11.282416 9.308180 8.572918 9.498286 28 C 13.060868 11.755453 9.596499 8.872623 9.661810 29 C 12.131860 10.984543 8.704851 7.979749 8.653283 30 C 10.788497 9.619321 7.364804 6.604313 7.315829 31 C 14.436492 13.162411 10.970689 10.269593 11.020258 32 H 1.079527 3.142848 4.476761 5.325812 5.030551 33 H 3.158130 1.078096 2.863584 3.440748 4.276946 34 H 4.634723 3.914130 3.883279 2.809337 2.185847 35 H 6.177427 6.825897 6.230805 5.458957 3.893796 36 H 6.013789 5.292684 2.900667 2.199834 2.692652 37 H 9.647264 7.868380 6.507603 5.686745 6.836135 38 H 11.432550 9.763664 8.086066 7.340106 8.423379 39 H 13.604642 12.041788 10.169625 9.449987 10.424528 40 H 12.545652 11.545826 9.176685 8.481678 9.029083 41 H 10.123720 9.118943 6.768466 6.014019 6.590417 42 H 3.765218 3.336340 1.085652 2.192126 2.867214 43 H 4.116758 2.755822 1.090328 2.161006 3.512893 16 17 18 19 20 16 C 0.000000 17 C 1.385030 0.000000 18 C 2.438312 1.391255 0.000000 19 C 2.825468 2.402881 1.393862 0.000000 20 C 2.386121 2.696662 2.355856 1.367975 0.000000 21 C 3.566445 4.691125 5.010117 4.315517 3.035133 22 C 4.517219 5.680208 6.119197 5.533539 4.327088 23 C 6.465313 7.653190 8.270393 7.845588 6.698729 24 C 6.583082 7.661287 8.048717 7.451221 6.348832 25 C 7.899525 8.890328 9.162192 8.501570 7.477373 26 C 9.024721 10.058511 10.424196 9.828416 8.787257 27 C 10.258864 11.231123 11.509652 10.868655 9.884178 28 C 10.502126 11.369242 11.480789 10.748876 9.852867 29 C 9.558573 10.355419 10.352619 9.554202 8.708871 30 C 8.225446 9.076653 9.138338 8.360290 7.448497 31 C 11.866492 12.687349 12.740225 11.987218 11.142906 32 H 5.140634 5.426978 5.666052 5.550243 5.206774 33 H 4.457716 5.615792 6.497166 6.379312 5.345917 34 H 1.081372 2.125855 3.398031 3.905113 3.392689 35 H 3.399742 2.134297 1.087613 2.179208 3.363687 36 H 3.963789 4.868109 4.879785 3.945245 2.734966 37 H 7.324379 8.519191 9.213799 8.859383 7.725869 38 H 9.066169 10.171910 10.671977 10.162077 9.072532 39 H 11.138022 12.138450 12.477415 11.876272 10.875699 40 H 9.974525 10.671021 10.530481 9.670096 8.921556 41 H 7.563832 8.339823 8.286933 7.440079 6.577885 42 H 4.109671 5.064916 5.155818 4.242246 2.992832 43 H 4.489854 5.725302 6.194661 5.540391 4.220859 21 22 23 24 25 21 C 0.000000 22 C 1.375361 0.000000 23 C 3.788116 2.428209 0.000000 24 C 3.527071 2.231062 1.416360 0.000000 25 C 4.815139 3.620235 2.563990 1.473968 0.000000 26 C 6.023437 4.736203 3.021149 2.508878 1.402954 27 C 7.230261 6.000051 4.406817 3.780481 2.424207 28 C 7.440077 6.356333 5.225395 4.272071 2.798234 29 C 6.505988 5.580651 4.982180 3.764228 2.423860 30 C 5.137316 4.196432 3.810317 2.486245 1.403999 31 C 8.822753 7.771646 6.628966 5.701966 4.228145 32 H 6.656681 7.846703 9.870113 10.042323 11.392357 33 H 4.695639 5.297674 6.607972 7.222876 8.663068 34 H 3.896228 4.622533 6.273144 6.620994 7.998120 35 H 6.051478 7.123536 9.226613 8.975368 10.032061 36 H 1.083443 2.080029 4.452620 3.859952 4.930155 37 H 4.833978 3.490077 1.079618 2.245001 2.942739 38 H 6.195306 4.842351 2.712304 2.746573 2.167983 39 H 8.156423 6.880940 5.053987 4.652693 3.404967 40 H 6.994829 6.226013 5.926735 4.630553 3.405450 41 H 4.528530 3.824920 4.093923 2.683023 2.152661 42 H 2.702985 3.875468 6.071071 5.878935 7.077866 43 H 2.749304 3.437180 5.150387 5.324843 6.640151 26 27 28 29 30 26 C 0.000000 27 C 1.387209 0.000000 28 C 2.412603 1.402047 0.000000 29 C 2.793536 2.430438 1.403585 0.000000 30 C 2.420128 2.793672 2.412700 1.385698 0.000000 31 C 3.719447 2.451982 1.429912 2.453825 3.719563 32 H 12.499968 13.758588 14.011430 13.039011 11.708040 33 H 9.479121 10.831901 11.419936 10.759979 9.398538 34 H 9.007950 10.294731 10.676106 9.845835 8.495510 35 H 11.294732 12.337763 12.255037 11.105896 9.942364 36 H 6.249560 7.331996 7.338024 6.256548 4.951775 37 H 2.880078 4.210880 5.261599 5.303502 4.319475 38 H 1.082248 2.127185 3.384533 3.875617 3.409727 39 H 2.145848 1.082295 2.158251 3.411380 3.875959 40 H 3.876047 3.410879 2.159082 1.082520 2.145351 41 H 3.399221 3.875299 3.394429 2.141224 1.081644 42 H 8.254287 9.412536 9.552868 8.561769 7.274759 43 H 7.615671 8.872149 9.262895 8.485375 7.164441 31 32 33 34 35 31 C 0.000000 32 H 15.374344 0.000000 33 H 12.835706 4.170863 0.000000 34 H 12.065620 5.357718 4.033954 0.000000 35 H 13.474026 6.296327 7.471503 4.256694 0.000000 36 H 8.659690 6.852974 5.472491 4.528373 5.870469 37 H 6.591679 10.703907 7.212593 7.023854 10.155098 38 H 4.577255 12.473847 9.184170 8.922598 11.571442 39 H 2.675490 14.621024 11.524390 11.105681 13.309586 40 H 2.676738 13.404267 11.406586 10.360520 11.224832 41 H 4.592319 10.997261 9.010198 7.948495 9.072412 42 H 10.878480 4.610116 3.833098 4.585906 6.188435 43 H 10.637883 5.144754 2.747260 4.558436 7.272690 36 37 38 39 40 36 H 0.000000 37 H 5.529572 0.000000 38 H 6.592811 2.211561 0.000000 39 H 8.324677 4.647484 2.446320 0.000000 40 H 6.590617 6.326643 4.958094 4.305481 0.000000 41 H 4.165306 4.811686 4.305581 4.957591 2.470079 42 H 2.685554 7.043387 8.403885 10.326368 8.921228 43 H 3.298841 5.979860 7.552051 9.672040 9.038869 41 42 43 41 H 0.000000 42 H 6.575638 0.000000 43 H 6.696414 1.776304 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): 0.3069916 0.0580223 0.0547587 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 2788.5169750689 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.44D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.000772 0.000006 -0.000619 Rot= 1.000000 -0.000028 -0.000010 -0.000046 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 948 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 948 577. Error on total polarization charges = 0.02476 SCF Done: E(RB3LYP) = -1755.13271139 A.U. after 13 cycles NFock= 13 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 0.000031680 0.000046311 0.000253472 2 9 -0.000006338 -0.000052326 0.000020866 3 9 0.000039110 -0.000034059 -0.000109991 4 8 -0.000066227 -0.000242879 0.000155693 5 1 0.000030797 0.000001262 -0.000104728 6 7 0.000050064 -0.000172471 -0.000100992 7 7 -0.000009648 0.000095403 0.000021777 8 7 0.000015254 0.000031031 -0.000134282 9 7 0.000048408 -0.000047281 -0.000229024 10 7 -0.000043768 0.000137354 0.000066641 11 6 -0.000063887 0.000002553 0.000176210 12 6 -0.000005919 0.000059869 -0.000041273 13 6 -0.000052573 0.000025193 0.000052038 14 6 -0.000079351 0.000151521 -0.000059062 15 6 -0.000021633 -0.000124262 0.000018486 16 6 0.000108858 0.000147240 0.000012776 17 6 -0.000084193 -0.000109106 -0.000190589 18 6 0.000033768 0.000088253 0.000081297 19 6 0.000071591 0.000083454 0.000092909 20 6 -0.000070559 0.000127996 -0.000033213 21 6 0.000065766 -0.000093493 -0.000023377 22 6 -0.000035797 0.000075020 -0.000038368 23 6 -0.000043719 0.000046582 -0.000127284 24 6 0.000024784 -0.000161514 0.000203647 25 6 -0.000019820 0.000063274 0.000035439 26 6 0.000011740 -0.000096453 -0.000035371 27 6 -0.000019956 -0.000035858 0.000155975 28 6 -0.000016838 0.000078009 -0.000048363 29 6 -0.000014023 0.000094271 -0.000003046 30 6 0.000034473 -0.000020748 -0.000033943 31 6 0.000081079 -0.000277592 -0.000068088 32 1 -0.000016198 -0.000024878 0.000033730 33 1 0.000015135 0.000055500 -0.000005023 34 1 -0.000028287 0.000052518 0.000005150 35 1 -0.000003641 -0.000056125 0.000006793 36 1 0.000005467 -0.000013598 -0.000002292 37 1 -0.000003930 0.000006681 -0.000027585 38 1 -0.000025452 0.000067464 0.000023486 39 1 0.000005514 0.000020393 -0.000037966 40 1 0.000016122 -0.000041390 -0.000017210 41 1 -0.000008133 -0.000000622 0.000026618 42 1 0.000056130 0.000014904 0.000023376 43 1 -0.000005849 0.000032599 0.000004690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277592 RMS 0.000082236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242793 RMS 0.000058280 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.35D-05 DEPred=-1.69D-05 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 7.1352D-01 6.2331D-02 Trust test= 7.98D-01 RLast= 2.08D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00251 0.00696 0.00828 0.01023 0.01085 Eigenvalues --- 0.01171 0.01450 0.01512 0.01609 0.01687 Eigenvalues --- 0.01729 0.01757 0.01776 0.01971 0.02049 Eigenvalues --- 0.02055 0.02109 0.02115 0.02121 0.02127 Eigenvalues --- 0.02155 0.02157 0.02160 0.02188 0.02192 Eigenvalues --- 0.02195 0.02229 0.02252 0.02285 0.02305 Eigenvalues --- 0.02397 0.02439 0.02480 0.02499 0.03254 Eigenvalues --- 0.03925 0.04743 0.05457 0.06629 0.06924 Eigenvalues --- 0.07644 0.08623 0.09455 0.12092 0.12868 Eigenvalues --- 0.15788 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16008 0.16024 0.16045 Eigenvalues --- 0.16122 0.17331 0.20112 0.21988 0.22044 Eigenvalues --- 0.22122 0.22609 0.22976 0.23596 0.23648 Eigenvalues --- 0.23764 0.24020 0.24454 0.24885 0.24985 Eigenvalues --- 0.24998 0.25010 0.25054 0.25258 0.25784 Eigenvalues --- 0.26068 0.26325 0.26994 0.27991 0.31687 Eigenvalues --- 0.33447 0.34307 0.34613 0.35121 0.35168 Eigenvalues --- 0.35336 0.35516 0.35541 0.35556 0.35691 Eigenvalues --- 0.35732 0.35905 0.36033 0.36118 0.36244 Eigenvalues --- 0.38488 0.40638 0.41004 0.41425 0.41678 Eigenvalues --- 0.42200 0.42983 0.43932 0.45166 0.45216 Eigenvalues --- 0.45440 0.46056 0.46437 0.46645 0.47691 Eigenvalues --- 0.48151 0.48674 0.49110 0.50674 0.51599 Eigenvalues --- 0.52743 0.53377 0.54121 0.54221 0.54933 Eigenvalues --- 0.59015 0.62563 1.30756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.82228834D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08311 -0.01704 0.09004 -0.04893 -0.10718 Iteration 1 RMS(Cart)= 0.00422271 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37610 -0.00000 0.00079 -0.00053 0.00027 3.37636 R2 3.17579 -0.00011 0.00075 -0.00103 -0.00028 3.17551 R3 2.58817 0.00002 -0.00054 0.00048 -0.00006 2.58811 R4 2.64319 -0.00006 0.00037 -0.00005 0.00032 2.64351 R5 1.82479 -0.00002 0.00001 -0.00006 -0.00006 1.82474 R6 2.68048 0.00024 0.00037 0.00025 0.00061 2.68109 R7 2.57669 0.00005 -0.00008 0.00017 0.00009 2.57678 R8 2.49933 -0.00004 -0.00010 -0.00010 -0.00021 2.49912 R9 2.57475 -0.00008 0.00029 -0.00047 -0.00018 2.57457 R10 2.49544 -0.00001 -0.00002 -0.00001 -0.00003 2.49541 R11 2.55129 -0.00001 0.00019 -0.00010 0.00010 2.55139 R12 2.74046 0.00003 -0.00035 0.00024 -0.00010 2.74036 R13 2.54798 -0.00006 -0.00003 -0.00001 -0.00003 2.54795 R14 2.51706 0.00020 -0.00024 0.00034 0.00011 2.51717 R15 2.18457 0.00012 -0.00009 0.00015 0.00006 2.18463 R16 2.04001 -0.00004 0.00014 -0.00026 -0.00012 2.03989 R17 2.03731 -0.00005 0.00012 -0.00023 -0.00011 2.03720 R18 2.95261 0.00000 -0.00023 0.00025 0.00002 2.95264 R19 2.05158 0.00003 0.00010 -0.00007 0.00003 2.05161 R20 2.06042 -0.00002 0.00012 -0.00016 -0.00004 2.06038 R21 2.95818 0.00009 -0.00137 0.00125 -0.00013 2.95805 R22 2.81204 0.00000 0.00041 -0.00009 0.00032 2.81236 R23 2.64722 -0.00007 0.00013 -0.00027 -0.00014 2.64708 R24 2.64006 0.00012 -0.00050 0.00073 0.00023 2.64029 R25 2.61733 0.00000 0.00021 -0.00018 0.00002 2.61735 R26 2.04350 -0.00005 0.00014 -0.00022 -0.00008 2.04342 R27 2.62909 0.00008 -0.00002 0.00017 0.00015 2.62924 R28 2.63402 0.00007 -0.00051 0.00059 0.00008 2.63410 R29 2.05529 -0.00003 0.00003 -0.00012 -0.00009 2.05520 R30 2.58510 -0.00005 -0.00052 0.00020 -0.00031 2.58478 R31 2.59906 0.00008 -0.00016 0.00013 -0.00002 2.59903 R32 2.04741 -0.00001 0.00007 -0.00009 -0.00002 2.04739 R33 2.67653 -0.00008 -0.00012 0.00008 -0.00004 2.67650 R34 2.04018 -0.00002 0.00005 -0.00010 -0.00005 2.04013 R35 2.78540 0.00006 -0.00004 0.00022 0.00017 2.78557 R36 2.65120 0.00006 -0.00011 0.00018 0.00008 2.65128 R37 2.65317 -0.00001 0.00006 0.00000 0.00006 2.65323 R38 2.62145 0.00004 -0.00006 0.00008 0.00002 2.62147 R39 2.04515 -0.00008 0.00020 -0.00035 -0.00015 2.04500 R40 2.64949 -0.00002 0.00001 -0.00001 -0.00000 2.64948 R41 2.04524 -0.00004 0.00014 -0.00023 -0.00009 2.04515 R42 2.65239 0.00004 -0.00006 0.00014 0.00008 2.65247 R43 2.70214 -0.00006 0.00007 -0.00020 -0.00013 2.70201 R44 2.61859 0.00000 -0.00002 -0.00005 -0.00007 2.61852 R45 2.04567 -0.00004 0.00014 -0.00022 -0.00008 2.04559 R46 2.04401 -0.00002 0.00008 -0.00013 -0.00005 2.04396 A1 1.55084 0.00011 -0.00030 0.00053 0.00022 1.55106 A2 1.92458 0.00002 -0.00019 0.00022 0.00003 1.92461 A3 1.79629 -0.00016 0.00086 -0.00149 -0.00063 1.79567 A4 1.79310 -0.00011 0.00085 -0.00143 -0.00058 1.79252 A5 1.90862 0.00005 -0.00050 0.00070 0.00020 1.90882 A6 2.11725 -0.00002 -0.00001 -0.00018 -0.00019 2.11706 A7 2.25728 -0.00003 0.00051 -0.00052 -0.00001 2.25727 A8 1.96679 0.00012 -0.00005 0.00048 0.00043 1.96722 A9 2.00221 0.00015 -0.00100 0.00174 0.00074 2.00296 A10 2.15486 -0.00008 0.00052 -0.00090 -0.00038 2.15448 A11 2.12609 -0.00007 0.00048 -0.00084 -0.00036 2.12572 A12 1.92455 0.00007 -0.00021 0.00048 0.00027 1.92481 A13 2.21307 -0.00001 0.00006 -0.00012 -0.00007 2.21300 A14 2.14557 -0.00006 0.00016 -0.00035 -0.00020 2.14537 A15 1.96592 -0.00004 0.00020 -0.00035 -0.00015 1.96577 A16 1.87924 -0.00001 -0.00020 0.00018 -0.00002 1.87922 A17 1.89945 0.00003 0.00049 -0.00032 0.00018 1.89962 A18 1.92777 0.00003 -0.00051 0.00064 0.00013 1.92791 A19 1.88094 0.00002 -0.00012 0.00019 0.00007 1.88101 A20 1.91003 -0.00003 0.00016 -0.00037 -0.00021 1.90982 A21 1.82722 0.00009 0.00041 -0.00023 0.00018 1.82739 A22 1.95970 0.00002 0.00017 0.00057 0.00075 1.96045 A23 1.94697 -0.00003 -0.00017 -0.00001 -0.00019 1.94678 A24 1.95214 -0.00010 -0.00028 0.00013 -0.00014 1.95200 A25 1.91421 -0.00008 0.00032 -0.00098 -0.00066 1.91355 A26 1.86482 0.00010 -0.00043 0.00045 0.00003 1.86485 A27 2.09610 0.00004 0.00135 -0.00078 0.00057 2.09667 A28 2.14386 0.00002 -0.00160 0.00140 -0.00020 2.14366 A29 2.04274 -0.00006 0.00023 -0.00061 -0.00037 2.04236 A30 2.06790 0.00011 -0.00012 0.00041 0.00029 2.06819 A31 2.14522 -0.00004 0.00040 -0.00026 0.00014 2.14536 A32 2.06908 -0.00007 -0.00034 -0.00007 -0.00041 2.06867 A33 2.05467 -0.00002 0.00010 -0.00025 -0.00015 2.05452 A34 2.08362 0.00012 -0.00024 0.00061 0.00037 2.08399 A35 2.14444 -0.00010 0.00014 -0.00039 -0.00024 2.14419 A36 2.08140 0.00005 -0.00080 0.00095 0.00015 2.08154 A37 2.06548 -0.00008 0.00067 -0.00093 -0.00026 2.06522 A38 2.13573 0.00003 0.00013 -0.00000 0.00012 2.13585 A39 2.04337 -0.00005 0.00124 -0.00150 -0.00025 2.04312 A40 2.03133 -0.00002 -0.00048 0.00018 -0.00030 2.03103 A41 2.06656 -0.00003 0.00125 -0.00140 -0.00015 2.06641 A42 2.18472 0.00005 -0.00070 0.00111 0.00040 2.18512 A43 2.23789 0.00022 -0.00047 0.00113 0.00066 2.23856 A44 2.03758 -0.00011 0.00003 -0.00052 -0.00049 2.03710 A45 2.00770 -0.00011 0.00045 -0.00062 -0.00018 2.00752 A46 1.95960 -0.00014 0.00009 -0.00055 -0.00047 1.95914 A47 2.19506 0.00019 -0.00032 0.00082 0.00050 2.19556 A48 2.12741 -0.00005 0.00026 -0.00032 -0.00005 2.12735 A49 1.95818 0.00001 -0.00005 0.00012 0.00006 1.95824 A50 2.09695 -0.00002 0.00029 -0.00027 0.00002 2.09697 A51 2.22803 0.00001 -0.00023 0.00016 -0.00008 2.22795 A52 1.98930 -0.00010 0.00033 -0.00057 -0.00024 1.98906 A53 2.11202 0.00005 -0.00024 0.00045 0.00020 2.11223 A54 2.18181 0.00005 -0.00008 0.00011 0.00003 2.18184 A55 2.11849 0.00000 0.00027 -0.00023 0.00004 2.11853 A56 2.08554 -0.00001 -0.00007 0.00003 -0.00004 2.08549 A57 2.07916 0.00001 -0.00020 0.00021 0.00000 2.07916 A58 2.10569 0.00001 0.00009 -0.00007 0.00002 2.10572 A59 2.11054 0.00001 -0.00008 0.00019 0.00010 2.11064 A60 2.06692 -0.00002 -0.00001 -0.00012 -0.00012 2.06680 A61 2.09014 -0.00004 0.00020 -0.00030 -0.00010 2.09003 A62 2.09731 0.00001 0.00001 -0.00001 0.00000 2.09731 A63 2.09573 0.00003 -0.00021 0.00031 0.00010 2.09584 A64 2.09538 0.00005 -0.00034 0.00047 0.00013 2.09551 A65 2.09354 -0.00007 0.00016 -0.00027 -0.00011 2.09343 A66 2.09427 0.00002 0.00018 -0.00020 -0.00002 2.09425 A67 2.09023 -0.00002 0.00021 -0.00028 -0.00007 2.09016 A68 2.09452 0.00002 -0.00023 0.00033 0.00010 2.09462 A69 2.09843 -0.00001 0.00003 -0.00005 -0.00003 2.09840 A70 2.10577 -0.00000 0.00005 -0.00003 0.00002 2.10579 A71 2.08460 0.00002 -0.00028 0.00034 0.00006 2.08466 A72 2.09281 -0.00002 0.00023 -0.00031 -0.00008 2.09273 A73 3.13941 0.00024 -0.00125 0.00407 0.00282 3.14223 A74 3.14198 -0.00003 -0.00005 -0.00119 -0.00124 3.14073 D1 -0.00906 0.00005 -0.00099 0.00237 0.00139 -0.00768 D2 3.08227 0.00002 -0.00040 0.00130 0.00090 3.08317 D3 0.00372 -0.00005 0.00112 -0.00273 -0.00161 0.00211 D4 3.13777 -0.00001 0.00017 -0.00061 -0.00044 3.13732 D5 -2.82444 0.00006 0.00324 0.00180 0.00504 -2.81940 D6 -0.70299 0.00000 0.00326 0.00213 0.00539 -0.69760 D7 1.38978 0.00012 0.00271 0.00310 0.00582 1.39560 D8 0.00198 0.00001 -0.00025 0.00043 0.00019 0.00217 D9 3.13605 0.00001 -0.00013 0.00035 0.00021 3.13626 D10 -0.00222 -0.00001 0.00007 -0.00020 -0.00013 -0.00235 D11 -3.14150 0.00001 -0.00044 0.00068 0.00025 -3.14126 D12 -0.00055 0.00001 -0.00025 0.00031 0.00006 -0.00049 D13 -3.13465 0.00001 0.00016 0.00007 0.00023 -3.13443 D14 -0.00090 -0.00001 0.00031 -0.00047 -0.00016 -0.00106 D15 -3.13511 -0.00001 0.00020 -0.00038 -0.00018 -3.13529 D16 0.00184 -0.00000 0.00011 -0.00006 0.00005 0.00189 D17 3.14123 -0.00001 0.00060 -0.00091 -0.00031 3.14092 D18 3.13516 -0.00000 -0.00034 0.00021 -0.00013 3.13503 D19 -0.00864 -0.00001 0.00015 -0.00064 -0.00049 -0.00913 D20 1.76451 -0.00003 -0.00168 -0.00022 -0.00191 1.76260 D21 -0.36518 -0.00003 -0.00103 -0.00093 -0.00196 -0.36714 D22 -2.43395 -0.00000 -0.00138 -0.00042 -0.00180 -2.43575 D23 -1.36795 -0.00002 -0.00118 -0.00053 -0.00171 -1.36966 D24 2.78555 -0.00002 -0.00053 -0.00123 -0.00177 2.78378 D25 0.71678 -0.00000 -0.00088 -0.00072 -0.00160 0.71517 D26 0.01217 -0.00003 0.00056 -0.00131 -0.00075 0.01142 D27 -3.08140 -0.00001 0.00002 -0.00032 -0.00030 -3.08170 D28 -0.00948 -0.00001 0.00030 -0.00079 -0.00049 -0.00997 D29 -3.14100 0.00000 -0.00014 0.00024 0.00010 -3.14090 D30 1.14072 0.00005 0.00231 0.00195 0.00425 1.14497 D31 -0.98569 0.00002 0.00199 0.00132 0.00331 -0.98238 D32 -3.05143 0.00002 0.00249 0.00131 0.00380 -3.04763 D33 -3.04044 0.00003 0.00183 0.00238 0.00422 -3.03622 D34 1.11633 -0.00000 0.00152 0.00176 0.00328 1.11961 D35 -0.94941 -0.00001 0.00202 0.00174 0.00376 -0.94564 D36 -0.95471 0.00002 0.00165 0.00243 0.00408 -0.95063 D37 -3.08112 -0.00001 0.00134 0.00180 0.00314 -3.07798 D38 1.13632 -0.00002 0.00184 0.00179 0.00363 1.13995 D39 -0.02655 0.00002 -0.00062 0.00080 0.00018 -0.02637 D40 -3.13372 0.00004 0.00043 0.00019 0.00062 -3.13310 D41 2.02180 0.00008 -0.00018 0.00098 0.00080 2.02260 D42 -1.08537 0.00010 0.00088 0.00037 0.00125 -1.08412 D43 -2.16647 -0.00002 -0.00022 0.00015 -0.00007 -2.16654 D44 1.00954 0.00001 0.00083 -0.00046 0.00037 1.00992 D45 0.11139 0.00000 0.00044 -0.00024 0.00020 0.11159 D46 -3.03468 -0.00001 0.00099 -0.00117 -0.00018 -3.03486 D47 -1.90482 -0.00003 -0.00015 0.00064 0.00049 -1.90433 D48 1.23229 -0.00004 0.00040 -0.00029 0.00011 1.23240 D49 2.25925 0.00008 0.00026 0.00077 0.00103 2.26028 D50 -0.88682 0.00007 0.00081 -0.00016 0.00065 -0.88617 D51 -3.12326 -0.00000 0.00053 -0.00059 -0.00006 -3.12332 D52 -0.03002 0.00002 -0.00113 0.00149 0.00036 -0.02966 D53 -0.01414 -0.00002 -0.00050 0.00002 -0.00048 -0.01462 D54 3.07911 -0.00000 -0.00216 0.00210 -0.00006 3.07905 D55 0.05013 0.00008 -0.00249 0.00399 0.00151 0.05164 D56 -3.12872 0.00001 -0.00051 0.00048 -0.00002 -3.12874 D57 -3.05803 0.00010 -0.00148 0.00341 0.00193 -3.05610 D58 0.04631 0.00003 0.00050 -0.00010 0.00039 0.04670 D59 3.13701 0.00002 0.00012 0.00068 0.00081 3.13782 D60 -0.03730 -0.00000 0.00038 -0.00033 0.00005 -0.03725 D61 0.04162 -0.00000 0.00170 -0.00130 0.00040 0.04202 D62 -3.13269 -0.00002 0.00195 -0.00231 -0.00036 -3.13305 D63 -3.11520 0.00000 -0.00000 -0.00025 -0.00025 -3.11545 D64 0.06211 -0.00002 0.00023 -0.00088 -0.00065 0.06146 D65 0.05963 0.00003 -0.00027 0.00080 0.00053 0.06016 D66 -3.04625 0.00001 -0.00003 0.00017 0.00013 -3.04611 D67 -0.02785 -0.00003 0.00023 -0.00086 -0.00063 -0.02848 D68 3.07652 -0.00001 0.00000 -0.00022 -0.00022 3.07630 D69 3.07879 -0.00008 0.00161 -0.00301 -0.00140 3.07739 D70 -0.02486 -0.00001 -0.00036 0.00053 0.00017 -0.02469 D71 0.05859 0.00002 -0.00048 0.00047 -0.00001 0.05859 D72 -3.13778 -0.00001 0.00016 -0.00070 -0.00054 -3.13832 D73 -3.07858 0.00003 -0.00102 0.00139 0.00037 -3.07821 D74 0.00823 -0.00000 -0.00039 0.00022 -0.00017 0.00806 D75 0.00234 0.00005 -0.00108 0.00267 0.00159 0.00393 D76 3.13339 0.00003 -0.00062 0.00159 0.00097 3.13436 D77 -3.13101 0.00001 -0.00004 0.00035 0.00031 -3.13070 D78 0.00005 -0.00001 0.00042 -0.00073 -0.00031 -0.00026 D79 -3.02365 -0.00003 -0.00066 -0.00192 -0.00258 -3.02623 D80 0.11644 -0.00003 -0.00054 -0.00211 -0.00264 0.11380 D81 0.12917 -0.00001 -0.00115 -0.00076 -0.00191 0.12726 D82 -3.01391 -0.00001 -0.00103 -0.00095 -0.00198 -3.01589 D83 3.14138 -0.00000 0.00032 -0.00040 -0.00008 3.14130 D84 0.00799 -0.00001 0.00039 -0.00059 -0.00021 0.00778 D85 0.00128 -0.00000 0.00020 -0.00021 -0.00001 0.00126 D86 -3.13212 -0.00000 0.00027 -0.00041 -0.00014 -3.13226 D87 3.14050 0.00000 -0.00028 0.00033 0.00005 3.14055 D88 0.00169 0.00000 -0.00037 0.00043 0.00006 0.00175 D89 -0.00255 0.00000 -0.00016 0.00015 -0.00001 -0.00256 D90 -3.14136 0.00000 -0.00025 0.00025 -0.00000 -3.14137 D91 0.00046 0.00000 -0.00008 0.00013 0.00004 0.00051 D92 -3.13905 -0.00000 -0.00004 0.00000 -0.00004 -3.13909 D93 3.13406 0.00000 -0.00015 0.00032 0.00017 3.13423 D94 -0.00545 0.00000 -0.00011 0.00019 0.00009 -0.00536 D95 -0.00097 -0.00000 -0.00007 0.00002 -0.00006 -0.00103 D96 3.14090 0.00000 -0.00008 0.00005 -0.00003 3.14087 D97 3.13854 0.00000 -0.00012 0.00014 0.00003 3.13857 D98 -0.00277 0.00000 -0.00013 0.00018 0.00006 -0.00271 D99 -0.00029 -0.00000 0.00011 -0.00008 0.00003 -0.00026 D100 3.14081 0.00000 0.00012 -0.00001 0.00011 3.14092 D101 3.14102 -0.00000 0.00012 -0.00011 0.00001 3.14103 D102 -0.00106 0.00000 0.00013 -0.00005 0.00008 -0.00098 D103 0.00207 0.00000 0.00001 -0.00001 -0.00000 0.00206 D104 3.14086 -0.00000 0.00010 -0.00011 -0.00001 3.14085 D105 -3.13903 -0.00000 -0.00000 -0.00008 -0.00008 -3.13911 D106 -0.00024 -0.00000 0.00009 -0.00018 -0.00008 -0.00032 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.024386 0.001800 NO RMS Displacement 0.004223 0.001200 NO Predicted change in Energy=-2.870381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.110931 5.347596 7.712728 2 9 0 -0.400844 7.467654 1.403126 3 9 0 2.917321 10.176324 4.792139 4 8 0 2.650702 5.923909 5.017991 5 1 0 1.716009 5.726518 4.877324 6 7 0 5.316753 6.031517 1.700787 7 7 0 4.968269 8.102445 2.538182 8 7 0 4.767686 7.158749 3.500133 9 7 0 1.850576 7.735263 8.745137 10 7 0 -0.005733 9.119425 16.001742 11 6 0 5.293166 7.377443 1.483396 12 6 0 4.980144 5.932821 2.975895 13 6 0 4.376825 7.527255 4.847100 14 6 0 2.849185 7.325962 5.106147 15 6 0 1.974739 8.116234 4.076061 16 6 0 1.144496 7.426524 3.183218 17 6 0 0.401987 8.158443 2.271452 18 6 0 0.412386 9.549203 2.232840 19 6 0 1.253933 10.248550 3.096370 20 6 0 2.005920 9.508810 3.967118 21 6 0 2.498387 7.843695 6.456609 22 6 0 2.149505 7.128830 7.578586 23 6 0 1.706860 5.511824 9.335540 24 6 0 1.610036 6.869203 9.728184 25 6 0 1.263876 7.334990 11.083199 26 6 0 1.143284 6.438256 12.155450 27 6 0 0.817123 6.893344 13.424661 28 6 0 0.604973 8.262473 13.639636 29 6 0 0.723706 9.168268 12.573989 30 6 0 1.051397 8.704167 11.310149 31 6 0 0.267735 8.735985 14.945969 32 1 0 5.526256 7.830511 0.531745 33 1 0 4.881650 5.025281 3.549341 34 1 0 1.090204 6.347215 3.145465 35 1 0 -0.266389 10.051538 1.547481 36 1 0 2.520845 8.919021 6.586978 37 1 0 1.548023 4.635749 9.946096 38 1 0 1.309156 5.378100 12.015302 39 1 0 0.728403 6.195010 14.246682 40 1 0 0.559121 10.225082 12.740761 41 1 0 1.142840 9.399976 10.487118 42 1 0 4.653695 8.566117 4.998028 43 1 0 4.919864 6.900722 5.555150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.114404 0.000000 3 F 5.700589 5.461915 0.000000 4 O 2.808041 4.976177 4.266747 0.000000 5 H 2.887743 4.425231 4.609900 0.965609 0.000000 6 N 6.847516 5.902712 5.700276 4.257141 4.811317 7 N 6.521465 5.524372 3.686148 4.033186 4.657661 8 N 5.299489 5.586283 3.768141 2.882767 3.641521 9 N 2.614308 7.684115 4.766856 4.220523 4.360405 10 N 9.349584 14.697076 11.632561 11.743541 11.757078 11 C 7.283645 5.695291 4.942283 4.646370 5.200035 12 C 5.568883 5.812431 5.055819 3.097829 3.783196 13 C 4.254058 5.889876 3.025019 2.362080 3.213022 14 C 3.354581 4.929009 2.868416 1.418774 1.973491 15 C 4.572664 3.634368 2.375963 2.480009 2.533713 16 C 5.076653 2.357646 3.645947 2.809431 2.467112 17 C 6.358367 1.369568 4.092995 4.194441 3.798879 18 C 7.111099 2.383823 3.635655 5.090175 4.827592 19 C 6.787087 3.652225 2.376490 4.934178 4.882016 20 C 5.599672 4.066065 1.398887 3.790988 3.901058 21 C 2.821075 5.838205 2.896054 2.403830 2.754758 22 C 1.786695 6.689947 4.200124 2.873966 3.074283 23 C 1.680406 8.437469 6.623086 4.438680 4.463392 24 C 2.574538 8.585358 6.083632 4.915534 4.984757 25 C 4.003413 9.823070 7.098204 6.379748 6.426857 26 C 4.675859 10.911299 8.446224 7.313014 7.335237 27 C 6.057182 12.096717 9.471495 8.658747 8.673318 28 C 6.774412 12.303478 9.342804 9.164423 9.189319 29 C 6.336701 11.355389 8.147718 8.445843 8.489343 30 C 5.032954 10.088958 6.937822 7.062496 7.119644 31 C 8.197459 13.618526 10.592221 10.590139 10.608110 32 H 8.330415 6.001790 5.519088 5.659536 6.150514 33 H 5.011442 6.202917 5.651228 2.818084 3.503792 34 H 4.785500 2.552323 4.551040 2.474004 1.943253 35 H 8.111042 2.591403 4.547459 6.131165 5.807198 36 H 3.767017 6.124954 2.226983 3.383678 3.709818 37 H 2.410710 9.208697 7.690008 5.211667 5.187528 38 H 4.376747 10.950279 8.819480 7.145628 7.158048 39 H 6.732166 12.955762 10.489548 9.430666 9.432907 40 H 7.174894 11.707557 8.291205 9.083830 9.132858 41 H 5.005620 9.414656 6.015338 6.653423 6.729978 42 H 4.918752 6.299072 2.377005 3.315667 4.087529 43 H 3.867486 6.772788 3.914324 2.528201 3.478921 6 7 8 9 10 6 N 0.000000 7 N 2.260843 0.000000 8 N 2.193119 1.362404 0.000000 9 N 8.033678 6.955654 6.029259 0.000000 10 N 15.568601 14.388968 13.524792 7.617093 0.000000 11 C 1.363573 1.320515 2.095516 8.044398 15.552981 12 C 1.322477 2.213369 1.350135 6.806405 14.306856 13 C 3.608321 2.451888 1.450135 4.649719 12.089990 14 C 4.400109 3.418756 2.507567 3.795654 11.405308 15 C 4.599676 3.365484 3.008159 4.686238 12.130562 16 C 4.642345 3.936264 3.646867 5.615052 12.980890 17 C 5.385573 4.574408 4.644176 6.647262 13.769916 18 C 6.058878 4.789824 5.127274 6.911496 13.781952 19 C 6.019760 4.325925 4.696418 6.211374 13.015772 20 C 5.309372 3.577042 3.656256 5.098928 12.207807 21 C 5.817647 4.639110 3.789409 2.380919 9.950259 22 C 6.766393 5.856537 4.846601 1.348317 8.919477 23 C 8.461139 7.971963 6.792128 2.304975 7.770843 24 C 8.881473 8.030862 6.988792 1.332028 6.857969 25 C 10.303131 9.344990 8.355276 2.443557 5.384067 26 C 11.264246 10.482932 9.411159 3.716547 4.827305 27 C 12.587241 11.713640 10.685207 4.865675 3.503409 28 C 13.027438 11.929218 11.016166 5.077953 2.585899 29 C 12.213181 10.948503 10.135423 4.240690 3.504848 30 C 10.847864 9.625558 8.786095 2.856003 4.827112 31 C 14.430578 13.283432 12.399371 6.477434 1.156057 32 H 2.155673 2.100258 3.136561 8.998860 16.479836 33 H 2.149181 3.240198 2.137077 6.597552 13.989668 34 H 4.477776 4.299885 3.782624 5.819035 13.197351 35 H 6.881536 5.672927 6.125601 7.851938 14.486630 36 H 6.326898 4.800983 4.204220 2.551116 9.749950 37 H 9.172601 8.865284 7.634278 3.337787 7.693397 38 H 11.084990 10.517936 9.361637 4.067349 5.623002 39 H 13.359610 12.597768 11.520978 5.822256 3.488752 40 H 12.731931 11.315423 10.606772 4.881810 3.489346 41 H 10.294060 8.916450 8.184166 2.511307 5.639947 42 H 4.211370 2.522854 2.058487 4.752748 11.962363 43 H 3.971039 3.247858 2.076736 4.504775 11.760758 11 12 13 14 15 11 C 0.000000 12 C 2.100588 0.000000 13 C 3.489504 2.531329 0.000000 14 C 4.370358 3.319610 1.562469 0.000000 15 C 4.275475 3.874289 2.590640 1.565332 0.000000 16 C 4.483667 4.121447 3.636839 2.571718 1.400775 17 C 5.015439 5.138984 4.778253 3.836313 2.394148 18 C 5.394463 5.873225 5.161338 4.374550 2.809237 19 C 5.211559 5.703041 4.496994 3.889159 2.454817 20 C 4.638705 4.755652 3.212805 2.602558 1.397179 21 C 5.723726 4.682513 2.493828 1.488238 2.452651 22 C 6.862635 5.534232 3.546929 2.577084 3.643239 23 C 8.831665 7.164965 5.597925 4.741705 5.875103 24 C 9.044351 7.604463 5.649171 4.807009 5.799533 25 C 10.411206 9.028018 6.972542 6.183723 7.086300 26 C 11.488966 9.961987 8.065586 7.306899 8.293579 27 C 12.761784 11.288493 9.308483 8.574036 9.499045 28 C 13.058967 11.759455 9.595629 8.873216 9.662278 29 C 12.127996 10.986755 8.703046 7.980000 8.653707 30 C 10.785077 9.621601 7.363055 6.604629 7.316437 31 C 14.434039 13.166139 10.969631 10.270060 11.020565 32 H 1.079462 3.142186 4.476097 5.324137 5.025642 33 H 3.157554 1.078040 2.863372 3.442048 4.275693 34 H 4.635595 3.915624 3.884576 2.810024 2.185826 35 H 6.169567 6.821313 6.230484 5.458908 3.893812 36 H 6.009059 5.292019 2.899801 2.199660 2.692101 37 H 9.651957 7.876900 6.508662 5.688177 6.837629 38 H 11.436379 9.772142 8.087804 7.341816 8.424484 39 H 13.606495 12.048930 10.170448 9.451251 10.425258 40 H 12.539876 11.546496 9.174040 8.481545 9.029299 41 H 10.118442 9.119460 6.765762 6.013983 6.591032 42 H 3.764905 3.336142 1.085666 2.192244 2.868663 43 H 4.116528 2.755544 1.090307 2.161052 3.512682 16 17 18 19 20 16 C 0.000000 17 C 1.385042 0.000000 18 C 2.438231 1.391335 0.000000 19 C 2.825482 2.403092 1.393906 0.000000 20 C 2.385889 2.696549 2.355569 1.367809 0.000000 21 C 3.566812 4.691429 5.010029 4.315461 3.035243 22 C 4.518620 5.681513 6.119868 5.533982 4.327542 23 C 6.467875 7.655627 8.271907 7.846589 6.699648 24 C 6.585128 7.663183 8.049655 7.451694 6.349341 25 C 7.901413 8.892008 9.162785 8.501668 7.477615 26 C 9.026496 10.059919 10.424509 9.828403 8.787560 27 C 10.260537 11.232403 11.509746 10.868385 9.884281 28 C 10.503646 11.370472 11.480756 10.748307 9.852594 29 C 9.560194 10.356906 10.352845 9.553712 8.708517 30 C 8.227275 9.078413 9.138925 8.360161 7.448400 31 C 11.867844 12.688379 12.739933 11.986386 11.142429 32 H 5.137443 5.421462 5.656791 5.538677 5.197233 33 H 4.457166 5.614008 6.494102 6.375582 5.342882 34 H 1.081332 2.125579 3.397800 3.905077 3.392540 35 H 3.399549 2.134167 1.087563 2.179278 3.363419 36 H 3.963265 4.867423 4.878653 3.944244 2.734350 37 H 7.327194 8.521908 9.215531 8.860517 7.726873 38 H 9.068013 10.173292 10.672341 10.162267 9.073120 39 H 11.139570 12.139513 12.477295 11.875893 10.875788 40 H 9.976032 10.672493 10.530657 9.669415 8.920935 41 H 7.565810 8.341909 8.287879 7.440133 6.577777 42 H 4.111774 5.067292 5.157658 4.243261 2.993686 43 H 4.489536 5.725011 6.194317 5.540090 4.220786 21 22 23 24 25 21 C 0.000000 22 C 1.375348 0.000000 23 C 3.788453 2.428484 0.000000 24 C 3.527322 2.231413 1.416341 0.000000 25 C 4.815405 3.620657 2.564075 1.474059 0.000000 26 C 6.023981 4.736777 3.021222 2.509022 1.402996 27 C 7.230737 6.000607 4.406942 3.780639 2.424269 28 C 7.440179 6.356654 5.225463 4.272097 2.798169 29 C 6.505868 5.580883 4.982340 3.764290 2.423869 30 C 5.137221 4.196676 3.810481 2.486319 1.404030 31 C 8.822767 7.771894 6.628967 5.701923 4.228011 32 H 6.653734 7.845557 9.872735 10.041682 11.390636 33 H 4.698468 5.303239 6.617863 7.230602 8.670758 34 H 3.896936 4.624457 6.276558 6.623812 8.000843 35 H 6.051290 7.124114 9.228032 8.976198 10.032510 36 H 1.083433 2.079894 4.452657 3.859857 4.930023 37 H 4.834317 3.490321 1.079590 2.244916 2.942728 38 H 6.196167 4.843108 2.712411 2.746785 2.168014 39 H 8.156975 6.881502 5.054052 4.652810 3.404984 40 H 6.994449 6.226086 5.926856 4.630547 3.405410 41 H 4.528192 3.825054 4.094139 2.683107 2.152703 42 H 2.700871 3.872472 6.068488 5.875181 7.073602 43 H 2.750523 3.438199 5.152066 5.326365 6.641849 26 27 28 29 30 26 C 0.000000 27 C 1.387222 0.000000 28 C 2.412541 1.402046 0.000000 29 C 2.793597 2.430565 1.403626 0.000000 30 C 2.420193 2.793765 2.412654 1.385663 0.000000 31 C 3.719293 2.451842 1.429842 2.453787 3.719453 32 H 12.500372 13.757960 14.007941 13.033407 11.703060 33 H 9.488781 10.841216 11.427310 10.765551 9.403997 34 H 9.010601 10.297315 10.678543 9.848336 8.498164 35 H 11.294777 12.337568 12.254805 11.106049 9.942920 36 H 6.249779 7.332116 7.337684 6.255887 4.951139 37 H 2.879946 4.210863 5.261626 5.303682 4.319642 38 H 1.082167 2.127053 3.384367 3.875597 3.409751 39 H 2.145822 1.082249 2.158273 3.411479 3.876007 40 H 3.876066 3.410976 2.159147 1.082477 2.145266 41 H 3.399282 3.875365 3.394346 2.141119 1.081615 42 H 8.251028 9.408804 9.547865 8.555850 7.269008 43 H 7.618424 8.874781 9.264532 8.486083 7.165016 31 32 33 34 35 31 C 0.000000 32 H 15.370158 0.000000 33 H 12.842922 4.170218 0.000000 34 H 12.067915 5.358195 4.035553 0.000000 35 H 13.473510 6.286447 7.468133 4.256278 0.000000 36 H 8.659257 6.847130 5.473742 4.528237 5.869226 37 H 6.591646 10.708073 7.223799 7.027609 10.156751 38 H 4.576981 12.476791 9.195634 8.925308 11.571458 39 H 2.675401 14.621688 11.534766 11.108155 13.309100 40 H 2.676800 13.396509 11.410713 10.362895 11.225021 41 H 4.592172 10.990314 9.013845 7.951226 9.073455 42 H 10.873225 4.609790 3.832516 4.588462 6.190314 43 H 10.639454 5.144591 2.746271 4.558426 7.272296 36 37 38 39 40 36 H 0.000000 37 H 5.529599 0.000000 38 H 6.593406 2.211279 0.000000 39 H 8.324912 4.647378 2.446155 0.000000 40 H 6.589628 6.326825 4.958031 4.305570 0.000000 41 H 4.164289 4.811937 4.305635 4.957610 2.469905 42 H 2.682975 7.041048 8.401876 10.323162 8.914460 43 H 3.300529 5.981623 7.555736 9.675180 9.038830 41 42 43 41 H 0.000000 42 H 6.568982 0.000000 43 H 6.696005 1.776168 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): 0.3070938 0.0580054 0.0547603 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 2788.5023627375 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.43D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.003028 -0.002528 0.001957 Rot= 1.000000 0.000057 -0.000007 -0.000107 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3349 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3230. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2865 1263. Error on total polarization charges = 0.02476 SCF Done: E(RB3LYP) = -1755.13271381 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000071481 0.000053241 0.000016671 2 9 0.000013925 -0.000015424 -0.000014921 3 9 -0.000067800 -0.000042582 -0.000076278 4 8 -0.000034442 -0.000048205 0.000089058 5 1 0.000015669 0.000002619 -0.000030372 6 7 -0.000004069 0.000056440 -0.000049692 7 7 0.000024092 -0.000143516 -0.000068813 8 7 0.000019322 -0.000049914 0.000032955 9 7 0.000020233 0.000047276 -0.000123985 10 7 0.000020512 0.000012059 0.000054187 11 6 0.000034063 0.000139103 -0.000162275 12 6 -0.000041898 0.000009926 0.000158822 13 6 -0.000045829 0.000009563 0.000038507 14 6 -0.000063101 0.000060268 0.000084235 15 6 -0.000012878 -0.000062752 0.000005253 16 6 0.000075063 0.000081705 0.000048416 17 6 -0.000076634 -0.000032827 -0.000078787 18 6 0.000016945 0.000007622 0.000034901 19 6 -0.000025598 0.000075500 0.000025740 20 6 0.000144573 0.000074957 0.000041261 21 6 0.000045715 -0.000105059 -0.000102249 22 6 0.000018807 -0.000052918 0.000091821 23 6 0.000088772 0.000051934 -0.000073036 24 6 -0.000077468 -0.000101327 0.000105582 25 6 -0.000003424 0.000060973 -0.000002512 26 6 0.000010439 -0.000044240 -0.000050116 27 6 -0.000012695 0.000013484 0.000065764 28 6 0.000033135 -0.000035170 -0.000005896 29 6 -0.000010419 0.000048076 0.000031945 30 6 0.000032979 -0.000056049 -0.000037128 31 6 -0.000041744 -0.000015165 -0.000062911 32 1 0.000005039 -0.000002794 -0.000019031 33 1 0.000000527 0.000013934 0.000030439 34 1 -0.000027060 -0.000000731 0.000015474 35 1 -0.000024571 -0.000020215 -0.000008686 36 1 -0.000003055 0.000004404 0.000015794 37 1 0.000001438 -0.000015920 -0.000019518 38 1 -0.000009985 0.000015219 0.000000647 39 1 0.000003443 0.000007130 -0.000012465 40 1 0.000009086 -0.000019495 -0.000001943 41 1 -0.000002354 0.000003994 0.000006364 42 1 0.000040467 0.000001439 -0.000001515 43 1 -0.000017742 0.000013438 0.000008292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162275 RMS 0.000053442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160939 RMS 0.000037048 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= -2.42D-06 DEPred=-2.87D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 7.1352D-01 5.1791D-02 Trust test= 8.45D-01 RLast= 1.73D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00302 0.00525 0.00792 0.01046 0.01086 Eigenvalues --- 0.01181 0.01453 0.01513 0.01609 0.01711 Eigenvalues --- 0.01747 0.01757 0.01782 0.01971 0.02049 Eigenvalues --- 0.02055 0.02112 0.02115 0.02121 0.02145 Eigenvalues --- 0.02152 0.02156 0.02157 0.02188 0.02192 Eigenvalues --- 0.02198 0.02209 0.02252 0.02287 0.02314 Eigenvalues --- 0.02397 0.02459 0.02479 0.02502 0.03208 Eigenvalues --- 0.04133 0.04752 0.05446 0.06795 0.07136 Eigenvalues --- 0.07698 0.08595 0.09451 0.12109 0.12858 Eigenvalues --- 0.15841 0.15908 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16010 0.16016 0.16054 Eigenvalues --- 0.16137 0.17315 0.20050 0.22041 0.22114 Eigenvalues --- 0.22145 0.22916 0.23036 0.23340 0.23609 Eigenvalues --- 0.23764 0.23991 0.24628 0.24850 0.24926 Eigenvalues --- 0.24997 0.25013 0.25234 0.25437 0.25777 Eigenvalues --- 0.26119 0.26571 0.27092 0.31757 0.33149 Eigenvalues --- 0.33788 0.34598 0.35000 0.35159 0.35266 Eigenvalues --- 0.35481 0.35531 0.35548 0.35592 0.35696 Eigenvalues --- 0.35837 0.36032 0.36084 0.36340 0.37135 Eigenvalues --- 0.39131 0.40382 0.41010 0.41445 0.41734 Eigenvalues --- 0.42194 0.43364 0.43913 0.45148 0.45268 Eigenvalues --- 0.45472 0.46023 0.46417 0.46639 0.47675 Eigenvalues --- 0.48100 0.48753 0.49532 0.51041 0.51718 Eigenvalues --- 0.52779 0.53389 0.53955 0.54225 0.54836 Eigenvalues --- 0.59920 0.65616 1.30649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.09674650D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08269 0.20156 -0.16380 -0.08980 -0.07507 RFO-DIIS coefs: 0.04442 Iteration 1 RMS(Cart)= 0.00362835 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37636 -0.00007 0.00017 -0.00019 -0.00002 3.37635 R2 3.17551 -0.00008 -0.00017 -0.00005 -0.00021 3.17529 R3 2.58811 0.00001 -0.00002 -0.00004 -0.00006 2.58805 R4 2.64351 -0.00011 0.00024 -0.00024 -0.00000 2.64351 R5 1.82474 -0.00001 -0.00002 -0.00002 -0.00004 1.82469 R6 2.68109 0.00005 0.00020 0.00017 0.00036 2.68146 R7 2.57678 0.00003 0.00005 0.00003 0.00008 2.57686 R8 2.49912 0.00016 -0.00015 0.00022 0.00006 2.49918 R9 2.57457 0.00009 -0.00012 0.00016 0.00004 2.57461 R10 2.49541 -0.00001 -0.00002 -0.00000 -0.00002 2.49539 R11 2.55139 -0.00010 0.00007 -0.00013 -0.00006 2.55132 R12 2.74036 0.00007 -0.00010 0.00016 0.00006 2.74041 R13 2.54795 -0.00006 -0.00004 -0.00006 -0.00009 2.54786 R14 2.51717 0.00009 -0.00007 0.00022 0.00015 2.51732 R15 2.18463 0.00005 0.00002 0.00002 0.00005 2.18468 R16 2.03989 0.00002 -0.00008 0.00006 -0.00002 2.03987 R17 2.03720 0.00001 -0.00004 0.00001 -0.00003 2.03718 R18 2.95264 0.00003 0.00005 0.00005 0.00010 2.95273 R19 2.05161 0.00001 -0.00006 0.00008 0.00003 2.05164 R20 2.06038 -0.00001 -0.00005 0.00002 -0.00003 2.06035 R21 2.95805 0.00002 0.00006 -0.00015 -0.00009 2.95796 R22 2.81236 -0.00014 0.00029 -0.00040 -0.00011 2.81225 R23 2.64708 -0.00004 -0.00013 0.00000 -0.00013 2.64695 R24 2.64029 0.00007 0.00033 -0.00014 0.00019 2.64047 R25 2.61735 0.00002 -0.00003 0.00008 0.00005 2.61740 R26 2.04342 0.00000 0.00000 -0.00001 -0.00001 2.04341 R27 2.62924 0.00001 0.00012 -0.00003 0.00009 2.62933 R28 2.63410 0.00006 -0.00002 0.00009 0.00007 2.63417 R29 2.05520 0.00001 -0.00007 0.00005 -0.00002 2.05518 R30 2.58478 0.00006 -0.00024 0.00013 -0.00011 2.58468 R31 2.59903 -0.00002 -0.00012 0.00007 -0.00005 2.59898 R32 2.04739 0.00001 -0.00007 0.00008 0.00001 2.04741 R33 2.67650 -0.00001 0.00003 -0.00009 -0.00005 2.67645 R34 2.04013 0.00000 -0.00004 0.00002 -0.00002 2.04011 R35 2.78557 -0.00002 0.00007 -0.00003 0.00004 2.78561 R36 2.65128 0.00000 0.00003 0.00000 0.00003 2.65131 R37 2.65323 -0.00004 0.00010 -0.00012 -0.00002 2.65321 R38 2.62147 0.00004 -0.00005 0.00012 0.00006 2.62153 R39 2.04500 -0.00002 -0.00006 -0.00002 -0.00009 2.04491 R40 2.64948 -0.00002 0.00005 -0.00007 -0.00002 2.64946 R41 2.04515 -0.00002 -0.00004 -0.00001 -0.00006 2.04510 R42 2.65247 0.00001 0.00004 0.00000 0.00004 2.65251 R43 2.70201 -0.00000 -0.00008 0.00002 -0.00006 2.70195 R44 2.61852 0.00003 -0.00009 0.00010 0.00001 2.61853 R45 2.04559 -0.00002 -0.00003 -0.00003 -0.00006 2.04552 R46 2.04396 -0.00000 -0.00005 0.00003 -0.00002 2.04394 A1 1.55106 -0.00000 -0.00005 0.00008 0.00003 1.55108 A2 1.92461 0.00000 -0.00004 0.00006 0.00002 1.92463 A3 1.79567 0.00008 -0.00034 0.00035 0.00000 1.79567 A4 1.79252 0.00014 -0.00041 0.00054 0.00013 1.79265 A5 1.90882 -0.00005 0.00020 -0.00029 -0.00009 1.90873 A6 2.11706 0.00011 -0.00013 0.00035 0.00022 2.11728 A7 2.25727 -0.00006 -0.00007 -0.00007 -0.00014 2.25714 A8 1.96722 -0.00003 -0.00000 0.00009 0.00009 1.96731 A9 2.00296 -0.00014 0.00047 -0.00058 -0.00011 2.00285 A10 2.15448 0.00006 -0.00021 0.00021 0.00000 2.15448 A11 2.12572 0.00008 -0.00026 0.00037 0.00010 2.12583 A12 1.92481 -0.00002 0.00009 -0.00002 0.00006 1.92487 A13 2.21300 0.00004 -0.00004 0.00017 0.00013 2.21313 A14 2.14537 -0.00002 -0.00005 -0.00015 -0.00019 2.14517 A15 1.96577 0.00002 -0.00012 0.00017 0.00006 1.96583 A16 1.87922 -0.00001 0.00038 -0.00028 0.00010 1.87932 A17 1.89962 -0.00000 -0.00036 0.00029 -0.00008 1.89955 A18 1.92791 0.00002 0.00032 -0.00000 0.00032 1.92822 A19 1.88101 -0.00002 -0.00020 -0.00002 -0.00022 1.88079 A20 1.90982 -0.00001 -0.00004 -0.00016 -0.00020 1.90962 A21 1.82739 0.00003 -0.00045 0.00053 0.00008 1.82747 A22 1.96045 0.00001 -0.00010 0.00047 0.00037 1.96082 A23 1.94678 -0.00007 -0.00035 -0.00026 -0.00061 1.94617 A24 1.95200 -0.00002 0.00056 -0.00043 0.00013 1.95213 A25 1.91355 0.00000 0.00008 -0.00024 -0.00016 1.91339 A26 1.86485 0.00005 0.00027 -0.00009 0.00018 1.86502 A27 2.09667 -0.00007 -0.00025 0.00042 0.00017 2.09683 A28 2.14366 0.00009 0.00049 -0.00044 0.00005 2.14371 A29 2.04236 -0.00002 -0.00022 0.00001 -0.00021 2.04215 A30 2.06819 0.00007 0.00007 0.00023 0.00030 2.06849 A31 2.14536 -0.00003 -0.00002 0.00006 0.00004 2.14540 A32 2.06867 -0.00004 -0.00005 -0.00027 -0.00032 2.06835 A33 2.05452 0.00000 -0.00013 0.00010 -0.00003 2.05449 A34 2.08399 0.00004 0.00014 0.00014 0.00028 2.08427 A35 2.14419 -0.00005 0.00000 -0.00026 -0.00026 2.14394 A36 2.08154 0.00002 0.00007 -0.00000 0.00007 2.08161 A37 2.06522 -0.00005 -0.00004 -0.00021 -0.00024 2.06498 A38 2.13585 0.00002 -0.00004 0.00021 0.00017 2.13603 A39 2.04312 -0.00001 -0.00019 0.00017 -0.00002 2.04310 A40 2.03103 0.00002 0.00019 -0.00025 -0.00006 2.03097 A41 2.06641 -0.00001 -0.00052 0.00051 -0.00000 2.06640 A42 2.18512 -0.00002 0.00030 -0.00022 0.00007 2.18520 A43 2.23856 -0.00010 0.00000 -0.00008 -0.00008 2.23847 A44 2.03710 0.00006 -0.00001 0.00003 0.00002 2.03711 A45 2.00752 0.00003 0.00001 0.00005 0.00006 2.00759 A46 1.95914 0.00004 -0.00000 -0.00007 -0.00007 1.95907 A47 2.19556 -0.00008 0.00002 -0.00005 -0.00004 2.19552 A48 2.12735 0.00004 -0.00004 0.00017 0.00013 2.12748 A49 1.95824 0.00003 0.00008 0.00003 0.00011 1.95836 A50 2.09697 -0.00004 0.00000 -0.00012 -0.00012 2.09685 A51 2.22795 0.00001 -0.00008 0.00008 0.00000 2.22795 A52 1.98906 -0.00004 -0.00002 -0.00015 -0.00016 1.98890 A53 2.11223 -0.00001 0.00010 -0.00006 0.00005 2.11227 A54 2.18184 0.00004 -0.00009 0.00021 0.00012 2.18196 A55 2.11853 -0.00001 -0.00007 0.00006 -0.00000 2.11853 A56 2.08549 0.00000 0.00003 -0.00004 -0.00002 2.08548 A57 2.07916 0.00001 0.00004 -0.00002 0.00002 2.07918 A58 2.10572 -0.00001 -0.00003 0.00003 -0.00000 2.10571 A59 2.11064 0.00000 0.00007 -0.00002 0.00005 2.11069 A60 2.06680 0.00000 -0.00004 -0.00000 -0.00005 2.06675 A61 2.09003 -0.00001 -0.00004 -0.00001 -0.00005 2.08998 A62 2.09731 0.00000 -0.00005 0.00006 0.00001 2.09732 A63 2.09584 0.00001 0.00009 -0.00005 0.00004 2.09588 A64 2.09551 0.00001 0.00010 -0.00003 0.00007 2.09558 A65 2.09343 -0.00000 -0.00001 -0.00002 -0.00003 2.09340 A66 2.09425 -0.00001 -0.00009 0.00005 -0.00004 2.09421 A67 2.09016 -0.00001 -0.00008 0.00003 -0.00005 2.09012 A68 2.09462 0.00001 0.00010 -0.00005 0.00005 2.09467 A69 2.09840 0.00000 -0.00002 0.00002 -0.00000 2.09840 A70 2.10579 0.00000 0.00001 0.00000 0.00001 2.10580 A71 2.08466 0.00001 0.00006 -0.00001 0.00004 2.08470 A72 2.09273 -0.00001 -0.00007 0.00001 -0.00006 2.09268 A73 3.14223 -0.00001 -0.00282 0.00243 -0.00039 3.14184 A74 3.14073 0.00005 -0.00019 0.00194 0.00175 3.14248 D1 -0.00768 -0.00002 0.00119 -0.00164 -0.00045 -0.00813 D2 3.08317 0.00000 0.00065 -0.00043 0.00022 3.08340 D3 0.00211 0.00003 -0.00130 0.00171 0.00041 0.00252 D4 3.13732 0.00001 -0.00025 0.00036 0.00012 3.13744 D5 -2.81940 0.00002 0.00211 0.00111 0.00322 -2.81618 D6 -0.69760 0.00001 0.00244 0.00120 0.00364 -0.69396 D7 1.39560 0.00003 0.00246 0.00122 0.00369 1.39928 D8 0.00217 -0.00000 0.00030 -0.00026 0.00004 0.00221 D9 3.13626 -0.00000 -0.00001 0.00001 -0.00000 3.13626 D10 -0.00235 0.00000 -0.00012 0.00019 0.00007 -0.00229 D11 -3.14126 0.00001 0.00010 0.00012 0.00022 -3.14104 D12 -0.00049 0.00000 0.00025 -0.00008 0.00017 -0.00032 D13 -3.13443 0.00001 0.00017 0.00013 0.00030 -3.13412 D14 -0.00106 -0.00000 -0.00035 0.00022 -0.00013 -0.00119 D15 -3.13529 -0.00000 -0.00004 -0.00004 -0.00008 -3.13538 D16 0.00189 -0.00001 -0.00008 -0.00007 -0.00015 0.00174 D17 3.14092 -0.00001 -0.00029 -0.00001 -0.00030 3.14062 D18 3.13503 -0.00001 0.00000 -0.00030 -0.00030 3.13473 D19 -0.00913 -0.00001 -0.00021 -0.00024 -0.00044 -0.00957 D20 1.76260 0.00001 0.00008 -0.00114 -0.00106 1.76155 D21 -0.36714 -0.00003 -0.00051 -0.00105 -0.00156 -0.36871 D22 -2.43575 -0.00001 -0.00049 -0.00086 -0.00134 -2.43710 D23 -1.36966 0.00001 -0.00001 -0.00088 -0.00089 -1.37055 D24 2.78378 -0.00002 -0.00061 -0.00079 -0.00140 2.78238 D25 0.71517 -0.00001 -0.00058 -0.00060 -0.00118 0.71399 D26 0.01142 0.00002 -0.00072 0.00109 0.00037 0.01179 D27 -3.08170 -0.00000 -0.00021 -0.00006 -0.00027 -3.08197 D28 -0.00997 0.00000 -0.00028 0.00022 -0.00006 -0.01003 D29 -3.14090 -0.00001 0.00014 -0.00048 -0.00034 -3.14124 D30 1.14497 0.00001 -0.00153 -0.00080 -0.00233 1.14264 D31 -0.98238 -0.00001 -0.00143 -0.00147 -0.00290 -0.98528 D32 -3.04763 -0.00006 -0.00216 -0.00093 -0.00309 -3.05072 D33 -3.03622 0.00002 -0.00090 -0.00104 -0.00194 -3.03816 D34 1.11961 0.00001 -0.00080 -0.00170 -0.00250 1.11711 D35 -0.94564 -0.00004 -0.00152 -0.00117 -0.00269 -0.94834 D36 -0.95063 0.00001 -0.00088 -0.00125 -0.00213 -0.95276 D37 -3.07798 -0.00000 -0.00078 -0.00192 -0.00269 -3.08067 D38 1.13995 -0.00005 -0.00150 -0.00138 -0.00288 1.13707 D39 -0.02637 -0.00001 -0.00153 0.00183 0.00029 -0.02608 D40 -3.13310 -0.00001 -0.00214 0.00216 0.00003 -3.13307 D41 2.02260 0.00002 -0.00180 0.00253 0.00072 2.02333 D42 -1.08412 0.00001 -0.00240 0.00286 0.00046 -1.08366 D43 -2.16654 0.00004 -0.00121 0.00192 0.00071 -2.16583 D44 1.00992 0.00004 -0.00182 0.00226 0.00044 1.01036 D45 0.11159 -0.00002 -0.00021 -0.00131 -0.00151 0.11008 D46 -3.03486 -0.00002 -0.00055 -0.00085 -0.00140 -3.03626 D47 -1.90433 -0.00002 0.00050 -0.00166 -0.00116 -1.90549 D48 1.23240 -0.00002 0.00016 -0.00120 -0.00104 1.23136 D49 2.26028 -0.00002 -0.00037 -0.00095 -0.00132 2.25896 D50 -0.88617 -0.00002 -0.00071 -0.00049 -0.00120 -0.88738 D51 -3.12332 -0.00001 -0.00016 -0.00036 -0.00052 -3.12384 D52 -0.02966 0.00000 -0.00005 -0.00002 -0.00008 -0.02974 D53 -0.01462 -0.00001 0.00042 -0.00069 -0.00027 -0.01488 D54 3.07905 0.00001 0.00053 -0.00035 0.00018 3.07922 D55 0.05164 0.00001 0.00078 -0.00006 0.00072 0.05236 D56 -3.12874 0.00003 -0.00019 0.00123 0.00104 -3.12770 D57 -3.05610 0.00001 0.00019 0.00026 0.00045 -3.05565 D58 0.04670 0.00003 -0.00078 0.00155 0.00077 0.04748 D59 3.13782 -0.00001 -0.00007 0.00012 0.00005 3.13787 D60 -0.03725 -0.00001 0.00011 -0.00048 -0.00037 -0.03762 D61 0.04202 -0.00002 -0.00017 -0.00021 -0.00038 0.04164 D62 -3.13305 -0.00003 0.00001 -0.00081 -0.00081 -3.13386 D63 -3.11545 0.00001 -0.00016 0.00030 0.00014 -3.11531 D64 0.06146 0.00001 -0.00016 0.00022 0.00006 0.06152 D65 0.06016 0.00002 -0.00033 0.00091 0.00058 0.06074 D66 -3.04611 0.00001 -0.00033 0.00083 0.00050 -3.04561 D67 -0.02848 0.00000 0.00001 -0.00012 -0.00011 -0.02860 D68 3.07630 0.00000 0.00001 -0.00005 -0.00004 3.07626 D69 3.07739 -0.00000 -0.00041 0.00016 -0.00025 3.07714 D70 -0.02469 -0.00002 0.00055 -0.00114 -0.00058 -0.02527 D71 0.05859 -0.00004 -0.00000 -0.00113 -0.00113 0.05746 D72 -3.13832 -0.00001 -0.00058 0.00019 -0.00040 -3.13872 D73 -3.07821 -0.00004 0.00034 -0.00158 -0.00124 -3.07946 D74 0.00806 -0.00001 -0.00025 -0.00027 -0.00051 0.00755 D75 0.00393 -0.00002 0.00122 -0.00151 -0.00030 0.00363 D76 3.13436 -0.00001 0.00078 -0.00078 0.00000 3.13436 D77 -3.13070 -0.00000 0.00006 -0.00004 0.00002 -3.13068 D78 -0.00026 0.00001 -0.00038 0.00069 0.00032 0.00005 D79 -3.02623 -0.00001 -0.00109 -0.00091 -0.00200 -3.02823 D80 0.11380 -0.00001 -0.00103 -0.00110 -0.00213 0.11167 D81 0.12726 -0.00002 -0.00063 -0.00169 -0.00232 0.12494 D82 -3.01589 -0.00003 -0.00056 -0.00189 -0.00245 -3.01834 D83 3.14130 -0.00000 0.00002 -0.00012 -0.00009 3.14121 D84 0.00778 -0.00001 -0.00003 -0.00021 -0.00024 0.00754 D85 0.00126 0.00000 -0.00004 0.00008 0.00003 0.00130 D86 -3.13226 -0.00000 -0.00010 -0.00002 -0.00011 -3.13237 D87 3.14055 0.00000 -0.00002 0.00011 0.00010 3.14065 D88 0.00175 0.00000 -0.00003 0.00012 0.00009 0.00185 D89 -0.00256 -0.00000 0.00005 -0.00008 -0.00003 -0.00259 D90 -3.14137 -0.00000 0.00004 -0.00007 -0.00003 -3.14140 D91 0.00051 -0.00000 0.00002 -0.00001 0.00001 0.00052 D92 -3.13909 -0.00000 -0.00002 -0.00003 -0.00005 -3.13914 D93 3.13423 0.00000 0.00007 0.00008 0.00015 3.13438 D94 -0.00536 0.00000 0.00003 0.00006 0.00009 -0.00528 D95 -0.00103 -0.00000 -0.00001 -0.00006 -0.00006 -0.00109 D96 3.14087 -0.00000 -0.00004 -0.00005 -0.00010 3.14078 D97 3.13857 -0.00000 0.00004 -0.00004 0.00000 3.13857 D98 -0.00271 -0.00000 0.00000 -0.00004 -0.00003 -0.00275 D99 -0.00026 0.00000 0.00001 0.00006 0.00007 -0.00019 D100 3.14092 0.00000 0.00001 0.00009 0.00010 3.14102 D101 3.14103 0.00000 0.00005 0.00005 0.00010 3.14113 D102 -0.00098 0.00000 0.00005 0.00009 0.00014 -0.00084 D103 0.00206 -0.00000 -0.00003 0.00001 -0.00002 0.00204 D104 3.14085 -0.00000 -0.00002 0.00000 -0.00002 3.14083 D105 -3.13911 -0.00000 -0.00003 -0.00002 -0.00006 -3.13917 D106 -0.00032 -0.00000 -0.00002 -0.00003 -0.00005 -0.00038 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.015539 0.001800 NO RMS Displacement 0.003630 0.001200 NO Predicted change in Energy=-1.017727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108927 5.349093 7.710690 2 9 0 -0.402717 7.465800 1.404492 3 9 0 2.915843 10.178558 4.789903 4 8 0 2.652516 5.925752 5.018504 5 1 0 1.718486 5.727383 4.874998 6 7 0 5.320860 6.027244 1.705376 7 7 0 4.967537 8.100113 2.535770 8 7 0 4.769077 7.159240 3.500952 9 7 0 1.850447 7.736189 8.744627 10 7 0 -0.002456 9.116860 16.002878 11 6 0 5.294076 7.372399 1.483376 12 6 0 4.984519 5.932104 2.980859 13 6 0 4.377019 7.531128 4.846673 14 6 0 2.849532 7.328266 5.105707 15 6 0 1.974156 8.117394 4.075607 16 6 0 1.143942 7.426907 3.183448 17 6 0 0.399999 8.157748 2.271948 18 6 0 0.408785 9.548570 2.233426 19 6 0 1.250461 10.248909 3.096086 20 6 0 2.004114 9.510049 3.966052 21 6 0 2.498448 7.845615 6.456177 22 6 0 2.149217 7.130372 7.577773 23 6 0 1.705197 5.512542 9.333550 24 6 0 1.609168 6.869662 9.727186 25 6 0 1.263455 7.334826 11.082554 26 6 0 1.139795 6.437170 12.153704 27 6 0 0.814209 6.891697 13.423301 28 6 0 0.605752 8.261160 13.639681 29 6 0 0.727631 9.167899 12.575165 30 6 0 1.054705 8.704320 11.310970 31 6 0 0.269019 8.734097 14.946319 32 1 0 5.526062 7.822757 0.530182 33 1 0 4.888343 5.026399 3.557564 34 1 0 1.090235 6.347561 3.146084 35 1 0 -0.271327 10.049948 1.548707 36 1 0 2.520866 8.920912 6.586858 37 1 0 1.545704 4.636117 9.943414 38 1 0 1.302648 5.376742 12.012436 39 1 0 0.723060 6.192677 14.244434 40 1 0 0.565989 10.224957 12.743059 41 1 0 1.148544 9.400847 10.488831 42 1 0 4.652650 8.570717 4.994941 43 1 0 4.920507 6.907301 5.556738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.110340 0.000000 3 F 5.701390 5.461951 0.000000 4 O 2.806402 4.976673 4.267078 0.000000 5 H 2.887334 4.423348 4.610191 0.965585 0.000000 6 N 6.843990 5.909256 5.703667 4.255253 4.807652 7 N 6.520703 5.524651 3.689240 4.031269 4.653833 8 N 5.298578 5.588969 3.769900 2.881716 3.639274 9 N 2.614205 7.682932 4.768656 4.219596 4.361966 10 N 9.349566 14.696907 11.635054 11.742594 11.759248 11 C 7.281373 5.698105 4.946073 4.644110 5.195577 12 C 5.565990 5.818889 5.058105 3.096817 3.781090 13 C 4.255363 5.890565 3.024424 2.362344 3.212802 14 C 3.354335 4.928999 2.868500 1.418966 1.973656 15 C 4.571158 3.634413 2.376003 2.480427 2.533090 16 C 5.073897 2.357615 3.645808 2.810105 2.465729 17 C 6.355226 1.369535 4.093072 4.195141 3.797493 18 C 7.108201 2.384030 3.635630 5.090756 4.826457 19 C 6.785259 3.652421 2.376439 4.934686 4.881369 20 C 5.598827 4.066126 1.398887 3.791472 3.900811 21 C 2.821020 5.837854 2.897121 2.403438 2.755970 22 C 1.786686 6.688369 4.201354 2.873026 3.075532 23 C 1.680294 8.433770 6.624356 4.437091 4.463745 24 C 2.574518 8.583140 6.085471 4.914390 4.986028 25 C 4.003426 9.821311 7.100327 6.378689 6.428427 26 C 4.675842 10.907931 8.448544 7.311699 7.336091 27 C 6.057214 12.093894 9.473959 8.657542 8.674493 28 C 6.774408 12.302417 9.345133 9.163409 9.191184 29 C 6.336748 11.356001 8.149847 8.445106 8.491849 30 C 5.032986 10.089416 6.939851 7.061768 7.122113 31 C 8.197429 13.617668 10.594571 10.589116 10.610032 32 H 8.327997 6.003520 5.523428 5.656936 6.145376 33 H 5.007768 6.211418 5.652801 2.818174 3.503570 34 H 4.782291 2.551961 4.550992 2.474793 1.941253 35 H 8.107631 2.591502 4.547521 6.131666 5.805870 36 H 3.767039 6.125488 2.228616 3.383496 3.711186 37 H 2.410521 9.204164 7.691204 5.209888 5.187442 38 H 4.376741 10.945360 8.821837 7.144133 7.158134 39 H 6.732167 12.951923 10.492078 9.429307 9.433647 40 H 7.174917 11.709587 8.293169 9.083254 9.135797 41 H 5.005708 9.416795 6.017139 6.653021 6.733074 42 H 4.921858 6.298326 2.375645 3.316162 4.087573 43 H 3.869432 6.774200 3.912523 2.529213 3.479929 6 7 8 9 10 6 N 0.000000 7 N 2.260791 0.000000 8 N 2.193165 1.362426 0.000000 9 N 8.032143 6.956910 6.028881 0.000000 10 N 15.566052 14.390886 13.523977 7.617198 0.000000 11 C 1.363614 1.320503 2.095632 8.044669 15.553531 12 C 1.322510 2.213290 1.350101 6.804275 14.303341 13 C 3.608359 2.452087 1.450164 4.649695 12.089469 14 C 4.400269 3.418518 2.507680 3.795566 11.405317 15 C 4.602950 3.366263 3.009962 4.686189 12.131188 16 C 4.646547 3.936061 3.648844 5.614403 12.981061 17 C 5.392117 4.575513 4.647183 6.646584 13.770268 18 C 6.066882 4.792876 5.131050 6.910779 13.782355 19 C 6.026996 4.329888 4.700067 6.211261 13.016782 20 C 5.314263 3.579874 3.658913 5.099507 12.209263 21 C 5.817438 4.640125 3.789488 2.380942 9.950381 22 C 6.764706 5.857057 4.846129 1.348268 8.919542 23 C 8.457362 7.971712 6.791036 2.304894 7.770915 24 C 8.878950 8.031757 6.988195 1.332106 6.857955 25 C 10.300668 9.346304 8.354693 2.443676 5.384029 26 C 11.261300 10.484352 9.410801 3.716756 4.827175 27 C 12.584393 11.715321 10.684829 4.865896 3.503214 28 C 13.024986 11.930966 11.015504 5.078032 2.585892 29 C 12.211215 10.950179 10.134561 4.240698 3.504975 30 C 10.845932 9.627017 8.785227 2.855976 4.827192 31 C 14.428123 13.285320 12.398674 6.477477 1.156081 32 H 2.155704 2.100300 3.136680 8.999709 16.481612 33 H 2.149271 3.240070 2.136923 6.593739 13.983476 34 H 4.480672 4.298533 3.783996 5.818067 13.196975 35 H 6.890518 5.676428 6.129692 7.850902 14.486752 36 H 6.327886 4.803251 4.204849 2.551274 9.750230 37 H 9.168004 8.864615 7.632929 3.337725 7.693566 38 H 11.081726 10.519285 9.361559 4.067634 5.622758 39 H 13.356463 12.599473 11.520716 5.822483 3.488459 40 H 12.730280 11.317126 10.605711 4.881726 3.489617 41 H 10.292643 8.917836 8.183124 2.511175 5.640050 42 H 4.211531 2.523518 2.058598 4.754885 11.964237 43 H 3.970865 3.248271 2.076695 4.502773 11.757532 11 12 13 14 15 11 C 0.000000 12 C 2.100650 0.000000 13 C 3.489693 2.531244 0.000000 14 C 4.370243 3.320002 1.562519 0.000000 15 C 4.277447 3.877660 2.590753 1.565283 0.000000 16 C 4.485180 4.126198 3.637303 2.571740 1.400706 17 C 5.019025 5.145276 4.778969 3.836462 2.394323 18 C 5.400405 5.880036 5.161978 4.374585 2.809321 19 C 5.217851 5.708876 4.497361 3.889185 2.454903 20 C 4.642960 4.759738 3.212834 2.602637 1.397278 21 C 5.724353 4.681870 2.493678 1.488180 2.452725 22 C 6.862244 5.532305 3.547198 2.576959 3.642805 23 C 8.829743 7.161471 5.598695 4.741415 5.873973 24 C 9.043876 7.601640 5.649597 4.806963 5.799172 25 C 10.411125 9.025043 6.972734 6.183719 7.086241 26 C 11.488629 9.958819 8.066539 7.306950 8.293067 27 C 12.761744 11.285252 9.309191 8.574119 9.498800 28 C 13.059328 11.756215 9.595436 8.873194 9.662542 29 C 12.128645 10.983723 8.702105 7.979945 8.654471 30 C 10.785541 9.618699 7.362152 6.604561 7.317127 31 C 14.434551 13.162801 10.969305 10.270008 11.020898 32 H 1.079453 3.142238 4.476321 5.323886 5.027215 33 H 3.157625 1.078027 2.863027 3.442686 4.279615 34 H 4.635425 3.919866 3.885329 2.810165 2.185781 35 H 6.176346 6.828734 6.231224 5.458897 3.893864 36 H 6.011166 5.292049 2.899145 2.199625 2.692752 37 H 9.649341 7.872878 6.509547 5.687798 6.836229 38 H 11.435700 9.769032 8.089579 7.341948 8.423500 39 H 13.606268 12.045582 10.171567 9.451338 10.424721 40 H 12.540827 11.543506 9.172435 8.481423 9.030475 41 H 10.119203 9.116826 6.764085 6.013899 6.592293 42 H 3.765432 3.336006 1.085680 2.192530 2.867927 43 H 4.116813 2.755042 1.090290 2.160920 3.512700 16 17 18 19 20 16 C 0.000000 17 C 1.385068 0.000000 18 C 2.438125 1.391383 0.000000 19 C 2.825363 2.403214 1.393942 0.000000 20 C 2.385759 2.696644 2.355537 1.367753 0.000000 21 C 3.566617 4.691342 5.009828 4.315496 3.035692 22 C 4.517588 5.680409 6.118728 5.533403 4.327637 23 C 6.465567 7.652900 8.269339 7.845120 6.699212 24 C 6.583879 7.661712 8.048224 7.451138 6.349668 25 C 7.900546 8.890980 9.161779 8.501512 7.478286 26 C 9.024693 10.057673 10.422432 9.827616 8.787904 27 C 10.259131 11.230634 11.508113 10.867960 9.884898 28 C 10.503258 11.370065 11.480370 10.748683 9.853641 29 C 9.560790 10.357800 10.353653 9.554835 8.709954 30 C 8.227779 9.079168 9.139572 8.361124 7.449724 31 C 11.867576 12.688144 12.739723 11.986905 11.143559 32 H 5.138044 5.424250 5.662685 5.545344 5.201565 33 H 4.463512 5.621689 6.501524 6.381360 5.346846 34 H 1.081327 2.125398 3.397614 3.904957 3.392470 35 H 3.399369 2.134051 1.087552 2.179404 3.363432 36 H 3.963732 4.868156 4.879264 3.944996 2.735460 37 H 7.324415 8.518563 9.212421 8.858696 7.726203 38 H 9.065284 10.169851 10.669216 10.160808 9.073068 39 H 11.137588 12.136980 12.474979 11.875051 10.876175 40 H 9.977438 10.674505 10.532550 9.671254 8.922732 41 H 7.567369 8.344026 8.289800 7.441927 6.579557 42 H 4.111064 5.066584 5.156798 4.242272 2.992608 43 H 4.490539 5.726120 6.194865 5.539891 4.220181 21 22 23 24 25 21 C 0.000000 22 C 1.375323 0.000000 23 C 3.788371 2.428432 0.000000 24 C 3.527436 2.231502 1.416314 0.000000 25 C 4.815545 3.620755 2.564151 1.474082 0.000000 26 C 6.024240 4.736940 3.021239 2.509053 1.403011 27 C 7.231006 6.000784 4.407039 3.780703 2.424311 28 C 7.440276 6.356705 5.225557 4.272087 2.798137 29 C 6.505862 5.580891 4.982503 3.764304 2.423871 30 C 5.137196 4.196669 3.810614 2.486317 1.404018 31 C 8.822827 7.771908 6.629042 5.701883 4.227948 32 H 6.654651 7.845446 9.870937 10.041680 11.391244 33 H 4.696970 5.300150 6.612924 7.225983 8.665686 34 H 3.896658 4.623214 6.273769 6.622143 7.999516 35 H 6.050950 7.122681 9.224883 8.974296 10.031035 36 H 1.083440 2.079920 4.452709 3.860114 4.930317 37 H 4.834193 3.490243 1.079580 2.244885 2.942845 38 H 6.196554 4.843359 2.712363 2.746840 2.168020 39 H 8.157276 6.881683 5.054103 4.652851 3.404999 40 H 6.994323 6.226014 5.927006 4.630520 3.405377 41 H 4.528055 3.825005 4.094319 2.683128 2.152708 42 H 2.702142 3.874635 6.071527 5.877969 7.076235 43 H 2.748780 3.437207 5.152463 5.325319 6.640139 26 27 28 29 30 26 C 0.000000 27 C 1.387256 0.000000 28 C 2.412523 1.402036 0.000000 29 C 2.793633 2.430623 1.403647 0.000000 30 C 2.420209 2.793812 2.412643 1.385666 0.000000 31 C 3.719251 2.451786 1.429812 2.453749 3.719402 32 H 12.500618 13.758669 14.009305 13.035182 11.704511 33 H 9.483433 10.835620 11.421617 10.760142 9.398893 34 H 9.008202 10.295313 10.677648 9.848520 8.498290 35 H 11.292005 12.335271 12.254007 11.106696 9.943382 36 H 6.250288 7.332622 7.337932 6.255918 4.951139 37 H 2.879919 4.210979 5.261828 5.303999 4.319904 38 H 1.082121 2.127017 3.384296 3.875587 3.409737 39 H 2.145833 1.082218 2.158265 3.411514 3.876023 40 H 3.876070 3.411006 2.159169 1.082445 2.145240 41 H 3.399302 3.875401 3.394314 2.141079 1.081604 42 H 8.254699 9.412226 9.550118 8.556997 7.270164 43 H 7.618055 8.873824 9.261966 8.482266 7.161347 31 32 33 34 35 31 C 0.000000 32 H 15.371794 0.000000 33 H 12.837013 4.170294 0.000000 34 H 12.067125 5.356837 4.042326 0.000000 35 H 13.472915 6.293448 7.476212 4.255953 0.000000 36 H 8.659463 6.849852 5.472549 4.528550 5.869755 37 H 6.591846 10.705460 7.218354 7.024257 10.152944 38 H 4.576887 12.476473 9.190473 8.921872 11.567448 39 H 2.675372 14.622131 11.529049 11.105502 13.305969 40 H 2.676791 13.398778 11.405308 10.363926 11.226987 41 H 4.592093 10.992167 9.009126 7.952477 9.075416 42 H 10.875332 4.610463 3.831944 4.588191 6.189524 43 H 10.636624 5.145000 2.745090 4.560213 7.272942 36 37 38 39 40 36 H 0.000000 37 H 5.529636 0.000000 38 H 6.594095 2.210985 0.000000 39 H 8.325493 4.647407 2.446117 0.000000 40 H 6.589453 6.327162 4.957989 4.305587 0.000000 41 H 4.164012 4.812263 4.305640 4.957615 2.469832 42 H 2.683531 7.044259 8.406499 10.327143 8.914631 43 H 3.297583 5.982516 7.556953 9.674984 9.033929 41 42 43 41 H 0.000000 42 H 6.568920 0.000000 43 H 6.691115 1.776040 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): 0.3068630 0.0580122 0.0547651 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 2788.4219009876 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.44D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= -0.000452 -0.000161 -0.000006 Rot= 1.000000 0.000001 -0.000020 -0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1717 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3337 1817. Error on total polarization charges = 0.02476 SCF Done: E(RB3LYP) = -1755.13271478 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 -0.000002145 0.000031087 -0.000012202 2 9 0.000015014 0.000007103 -0.000021200 3 9 -0.000071885 -0.000044857 -0.000053953 4 8 -0.000012223 0.000063406 0.000016115 5 1 0.000007239 0.000004910 -0.000027392 6 7 -0.000003669 0.000058568 -0.000022079 7 7 -0.000017215 -0.000076860 -0.000048013 8 7 0.000027053 -0.000027430 -0.000000908 9 7 0.000009501 0.000064940 -0.000032571 10 7 -0.000029511 0.000001902 -0.000013440 11 6 0.000029757 0.000078398 -0.000096763 12 6 -0.000038443 0.000001098 0.000129514 13 6 -0.000013498 -0.000021276 0.000036014 14 6 -0.000041389 -0.000036310 0.000091306 15 6 -0.000005068 -0.000003516 -0.000016037 16 6 0.000030861 0.000011551 0.000031936 17 6 -0.000041039 0.000021424 0.000004869 18 6 0.000011490 -0.000048950 0.000000801 19 6 -0.000052693 0.000070341 -0.000030440 20 6 0.000161003 0.000014149 0.000103152 21 6 0.000021680 -0.000025422 -0.000111519 22 6 -0.000028700 -0.000084924 0.000082954 23 6 0.000033873 0.000022731 -0.000036591 24 6 -0.000041375 -0.000034170 0.000049425 25 6 0.000011406 0.000040395 -0.000020110 26 6 0.000003915 -0.000003656 -0.000025727 27 6 -0.000010109 0.000019973 0.000007967 28 6 -0.000019168 -0.000007886 -0.000030087 29 6 -0.000009076 -0.000001856 0.000024223 30 6 0.000026182 -0.000040525 -0.000023576 31 6 0.000061322 -0.000006422 0.000043658 32 1 0.000006927 0.000004209 -0.000019404 33 1 -0.000003590 -0.000007212 0.000009268 34 1 -0.000019353 -0.000020780 0.000004976 35 1 -0.000022184 0.000008202 -0.000008368 36 1 0.000010593 0.000013255 0.000023454 37 1 -0.000001106 -0.000019943 -0.000008060 38 1 -0.000002211 -0.000012541 -0.000006977 39 1 -0.000000356 -0.000004177 0.000003496 40 1 0.000002268 -0.000001332 0.000005327 41 1 0.000002343 0.000004456 -0.000002425 42 1 0.000002876 -0.000003332 0.000002859 43 1 0.000010701 -0.000008722 -0.000003474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161003 RMS 0.000038650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102550 RMS 0.000023539 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -9.64D-07 DEPred=-1.02D-06 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 7.1352D-01 3.7194D-02 Trust test= 9.47D-01 RLast= 1.24D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00306 0.00332 0.00781 0.01045 0.01083 Eigenvalues --- 0.01193 0.01451 0.01513 0.01608 0.01721 Eigenvalues --- 0.01756 0.01776 0.01937 0.01972 0.02047 Eigenvalues --- 0.02054 0.02089 0.02116 0.02120 0.02129 Eigenvalues --- 0.02155 0.02157 0.02172 0.02188 0.02191 Eigenvalues --- 0.02193 0.02250 0.02286 0.02298 0.02379 Eigenvalues --- 0.02445 0.02476 0.02502 0.02563 0.03348 Eigenvalues --- 0.04134 0.04854 0.05453 0.06881 0.07547 Eigenvalues --- 0.07829 0.08687 0.09433 0.12116 0.12962 Eigenvalues --- 0.15782 0.15861 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16011 0.16030 0.16075 Eigenvalues --- 0.16196 0.17523 0.20263 0.21849 0.22043 Eigenvalues --- 0.22131 0.22987 0.23205 0.23350 0.23623 Eigenvalues --- 0.23886 0.23991 0.24542 0.24908 0.24936 Eigenvalues --- 0.25011 0.25103 0.25292 0.25774 0.26045 Eigenvalues --- 0.26193 0.26576 0.27107 0.31713 0.32887 Eigenvalues --- 0.33453 0.34605 0.34972 0.35154 0.35283 Eigenvalues --- 0.35381 0.35529 0.35544 0.35592 0.35696 Eigenvalues --- 0.35867 0.36039 0.36083 0.36390 0.36979 Eigenvalues --- 0.38834 0.40996 0.41385 0.41713 0.42181 Eigenvalues --- 0.42461 0.43590 0.43982 0.45004 0.45382 Eigenvalues --- 0.45395 0.46053 0.46428 0.46713 0.47583 Eigenvalues --- 0.48119 0.48713 0.49719 0.50904 0.52345 Eigenvalues --- 0.52862 0.53408 0.54220 0.54351 0.54984 Eigenvalues --- 0.59833 0.64760 1.30812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.32628286D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61786 -0.18374 -0.30285 -0.09849 -0.05930 RFO-DIIS coefs: 0.01665 0.00986 Iteration 1 RMS(Cart)= 0.00343037 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37635 -0.00005 0.00007 -0.00014 -0.00006 3.37629 R2 3.17529 -0.00003 -0.00036 0.00015 -0.00021 3.17509 R3 2.58805 0.00000 -0.00002 -0.00006 -0.00008 2.58797 R4 2.64351 -0.00010 0.00018 -0.00025 -0.00007 2.64344 R5 1.82469 -0.00001 -0.00006 0.00001 -0.00005 1.82464 R6 2.68146 -0.00006 0.00051 -0.00028 0.00023 2.68169 R7 2.57686 0.00001 0.00010 -0.00002 0.00009 2.57694 R8 2.49918 0.00010 -0.00010 0.00018 0.00008 2.49927 R9 2.57461 0.00006 -0.00012 0.00018 0.00006 2.57467 R10 2.49539 -0.00001 -0.00003 -0.00001 -0.00004 2.49535 R11 2.55132 -0.00007 0.00001 -0.00010 -0.00009 2.55123 R12 2.74041 0.00003 -0.00001 0.00006 0.00005 2.74046 R13 2.54786 -0.00002 -0.00007 -0.00003 -0.00010 2.54776 R14 2.51732 0.00001 0.00014 -0.00003 0.00011 2.51743 R15 2.18468 -0.00000 0.00007 -0.00003 0.00003 2.18471 R16 2.03987 0.00002 -0.00010 0.00010 0.00000 2.03987 R17 2.03718 0.00001 -0.00009 0.00008 -0.00001 2.03717 R18 2.95273 0.00001 0.00010 -0.00001 0.00009 2.95283 R19 2.05164 -0.00000 0.00000 0.00000 0.00001 2.05164 R20 2.06035 0.00001 -0.00006 0.00005 -0.00000 2.06034 R21 2.95796 -0.00002 0.00003 -0.00019 -0.00016 2.95780 R22 2.81225 -0.00009 0.00011 -0.00026 -0.00015 2.81210 R23 2.64695 -0.00001 -0.00017 0.00005 -0.00012 2.64683 R24 2.64047 0.00001 0.00034 -0.00014 0.00020 2.64067 R25 2.61740 0.00002 0.00002 0.00004 0.00006 2.61746 R26 2.04341 0.00002 -0.00005 0.00010 0.00004 2.04345 R27 2.62933 -0.00002 0.00014 -0.00009 0.00005 2.62938 R28 2.63417 0.00003 0.00012 -0.00005 0.00007 2.63424 R29 2.05518 0.00002 -0.00007 0.00009 0.00001 2.05519 R30 2.58468 0.00009 -0.00021 0.00018 -0.00003 2.58465 R31 2.59898 0.00000 -0.00005 0.00002 -0.00003 2.59895 R32 2.04741 0.00002 -0.00002 0.00006 0.00004 2.04744 R33 2.67645 0.00002 -0.00002 0.00001 -0.00002 2.67643 R34 2.04011 0.00001 -0.00005 0.00005 0.00000 2.04011 R35 2.78561 -0.00004 0.00013 -0.00015 -0.00002 2.78559 R36 2.65131 -0.00001 0.00007 -0.00006 0.00001 2.65132 R37 2.65321 -0.00003 0.00003 -0.00007 -0.00004 2.65317 R38 2.62153 0.00002 0.00005 0.00002 0.00006 2.62160 R39 2.04491 0.00001 -0.00015 0.00010 -0.00005 2.04486 R40 2.64946 -0.00001 -0.00001 -0.00002 -0.00003 2.64944 R41 2.04510 0.00000 -0.00010 0.00006 -0.00004 2.04506 R42 2.65251 -0.00001 0.00007 -0.00005 0.00002 2.65253 R43 2.70195 0.00002 -0.00012 0.00009 -0.00002 2.70193 R44 2.61853 0.00003 -0.00004 0.00007 0.00002 2.61855 R45 2.04552 0.00000 -0.00009 0.00005 -0.00004 2.04548 R46 2.04394 0.00001 -0.00005 0.00005 -0.00001 2.04393 A1 1.55108 -0.00002 0.00014 -0.00018 -0.00004 1.55104 A2 1.92463 -0.00000 0.00004 -0.00005 -0.00001 1.92462 A3 1.79567 0.00007 -0.00048 0.00055 0.00007 1.79574 A4 1.79265 0.00008 -0.00040 0.00053 0.00013 1.79278 A5 1.90873 -0.00002 0.00014 -0.00018 -0.00004 1.90869 A6 2.11728 0.00004 -0.00000 0.00020 0.00020 2.11748 A7 2.25714 -0.00003 -0.00014 -0.00002 -0.00016 2.25698 A8 1.96731 -0.00005 0.00026 -0.00027 -0.00001 1.96730 A9 2.00285 -0.00009 0.00052 -0.00068 -0.00015 2.00270 A10 2.15448 0.00004 -0.00029 0.00031 0.00002 2.15450 A11 2.12583 0.00005 -0.00023 0.00036 0.00013 2.12596 A12 1.92487 -0.00003 0.00021 -0.00022 -0.00001 1.92486 A13 2.21313 0.00002 0.00002 0.00011 0.00013 2.21326 A14 2.14517 0.00001 -0.00023 0.00012 -0.00011 2.14506 A15 1.96583 -0.00000 -0.00009 0.00008 -0.00001 1.96582 A16 1.87932 -0.00000 0.00013 -0.00009 0.00004 1.87936 A17 1.89955 -0.00001 -0.00007 0.00001 -0.00005 1.89950 A18 1.92822 -0.00001 0.00035 -0.00020 0.00015 1.92838 A19 1.88079 0.00002 -0.00010 0.00011 0.00001 1.88080 A20 1.90962 -0.00000 -0.00024 0.00008 -0.00015 1.90947 A21 1.82747 0.00001 -0.00001 0.00007 0.00006 1.82753 A22 1.96082 -0.00003 0.00057 -0.00045 0.00012 1.96093 A23 1.94617 0.00001 -0.00059 0.00020 -0.00039 1.94578 A24 1.95213 0.00001 0.00017 0.00001 0.00018 1.95231 A25 1.91339 -0.00000 -0.00042 0.00031 -0.00011 1.91328 A26 1.86502 0.00001 0.00024 -0.00012 0.00012 1.86515 A27 2.09683 -0.00005 0.00020 -0.00014 0.00006 2.09690 A28 2.14371 0.00004 0.00019 -0.00008 0.00011 2.14382 A29 2.04215 0.00002 -0.00039 0.00023 -0.00016 2.04199 A30 2.06849 0.00001 0.00035 -0.00010 0.00025 2.06875 A31 2.14540 0.00000 0.00006 0.00004 0.00010 2.14550 A32 2.06835 -0.00001 -0.00039 0.00005 -0.00034 2.06801 A33 2.05449 0.00001 -0.00012 0.00011 -0.00001 2.05448 A34 2.08427 -0.00001 0.00038 -0.00016 0.00022 2.08449 A35 2.14394 -0.00000 -0.00028 0.00007 -0.00021 2.14373 A36 2.08161 0.00001 0.00020 -0.00012 0.00007 2.08169 A37 2.06498 -0.00001 -0.00033 0.00012 -0.00022 2.06476 A38 2.13603 0.00000 0.00014 -0.00000 0.00014 2.13617 A39 2.04310 -0.00001 -0.00029 0.00027 -0.00001 2.04308 A40 2.03097 0.00002 -0.00009 0.00009 -0.00000 2.03097 A41 2.06640 0.00001 -0.00031 0.00031 -0.00001 2.06640 A42 2.18520 -0.00003 0.00037 -0.00035 0.00002 2.18522 A43 2.23847 -0.00002 0.00026 -0.00026 -0.00000 2.23847 A44 2.03711 0.00003 -0.00021 0.00024 0.00003 2.03715 A45 2.00759 -0.00001 -0.00006 0.00002 -0.00003 2.00755 A46 1.95907 0.00006 -0.00027 0.00033 0.00005 1.95912 A47 2.19552 -0.00004 0.00023 -0.00028 -0.00005 2.19548 A48 2.12748 -0.00002 0.00006 -0.00004 0.00002 2.12750 A49 1.95836 0.00001 0.00012 0.00001 0.00013 1.95849 A50 2.09685 -0.00002 -0.00008 -0.00007 -0.00016 2.09670 A51 2.22795 0.00001 -0.00004 0.00006 0.00002 2.22798 A52 1.98890 -0.00000 -0.00025 0.00011 -0.00014 1.98876 A53 2.11227 -0.00003 0.00018 -0.00020 -0.00003 2.11225 A54 2.18196 0.00003 0.00007 0.00009 0.00017 2.18213 A55 2.11853 -0.00001 -0.00002 -0.00002 -0.00003 2.11850 A56 2.08548 0.00001 -0.00002 0.00002 0.00000 2.08548 A57 2.07918 0.00001 0.00003 -0.00001 0.00003 2.07921 A58 2.10571 -0.00001 -0.00000 -0.00001 -0.00002 2.10570 A59 2.11069 -0.00000 0.00010 -0.00006 0.00004 2.11073 A60 2.06675 0.00001 -0.00009 0.00007 -0.00002 2.06673 A61 2.08998 0.00000 -0.00010 0.00007 -0.00003 2.08995 A62 2.09732 0.00000 -0.00000 0.00001 0.00001 2.09733 A63 2.09588 -0.00000 0.00011 -0.00008 0.00003 2.09591 A64 2.09558 -0.00000 0.00015 -0.00010 0.00005 2.09563 A65 2.09340 0.00000 -0.00007 0.00006 -0.00001 2.09339 A66 2.09421 0.00000 -0.00008 0.00004 -0.00004 2.09417 A67 2.09012 -0.00000 -0.00009 0.00006 -0.00004 2.09008 A68 2.09467 -0.00000 0.00011 -0.00009 0.00003 2.09470 A69 2.09840 0.00000 -0.00002 0.00003 0.00001 2.09841 A70 2.10580 -0.00000 0.00002 -0.00001 0.00001 2.10581 A71 2.08470 0.00000 0.00009 -0.00004 0.00004 2.08474 A72 2.09268 -0.00000 -0.00010 0.00006 -0.00005 2.09263 A73 3.14184 0.00002 -0.00044 0.00055 0.00012 3.14196 A74 3.14248 -0.00006 0.00057 -0.00279 -0.00222 3.14026 D1 -0.00813 0.00000 -0.00019 0.00018 -0.00001 -0.00814 D2 3.08340 0.00000 0.00018 0.00033 0.00051 3.08390 D3 0.00252 0.00000 0.00003 0.00000 0.00003 0.00255 D4 3.13744 -0.00000 0.00006 -0.00007 -0.00001 3.13743 D5 -2.81618 0.00002 0.00430 -0.00013 0.00417 -2.81201 D6 -0.69396 0.00002 0.00482 -0.00033 0.00449 -0.68947 D7 1.39928 0.00001 0.00511 -0.00065 0.00446 1.40374 D8 0.00221 -0.00000 0.00000 -0.00011 -0.00010 0.00211 D9 3.13626 -0.00000 0.00015 -0.00011 0.00004 3.13630 D10 -0.00229 -0.00000 0.00001 -0.00007 -0.00006 -0.00235 D11 -3.14104 0.00000 0.00037 -0.00014 0.00023 -3.14081 D12 -0.00032 -0.00001 0.00002 -0.00026 -0.00024 -0.00056 D13 -3.13412 -0.00000 0.00018 -0.00006 0.00012 -3.13400 D14 -0.00119 0.00001 -0.00002 0.00023 0.00021 -0.00098 D15 -3.13538 0.00000 -0.00016 0.00023 0.00007 -3.13530 D16 0.00174 0.00001 -0.00002 0.00022 0.00020 0.00193 D17 3.14062 0.00000 -0.00036 0.00028 -0.00008 3.14054 D18 3.13473 0.00000 -0.00020 -0.00000 -0.00020 3.13453 D19 -0.00957 -0.00000 -0.00054 0.00006 -0.00048 -0.01005 D20 1.76155 -0.00002 -0.00145 -0.00040 -0.00185 1.75969 D21 -0.36871 -0.00001 -0.00193 -0.00014 -0.00207 -0.37078 D22 -2.43710 -0.00000 -0.00168 -0.00020 -0.00188 -2.43898 D23 -1.37055 -0.00001 -0.00126 -0.00015 -0.00141 -1.37196 D24 2.78238 -0.00000 -0.00173 0.00011 -0.00163 2.78076 D25 0.71399 0.00000 -0.00149 0.00005 -0.00144 0.71255 D26 0.01179 -0.00000 0.00031 -0.00032 -0.00001 0.01178 D27 -3.08197 -0.00001 -0.00005 -0.00046 -0.00050 -3.08247 D28 -0.01003 0.00001 -0.00030 0.00033 0.00003 -0.01000 D29 -3.14124 -0.00000 -0.00031 0.00005 -0.00026 -3.14150 D30 1.14264 -0.00001 0.00058 -0.00019 0.00039 1.14303 D31 -0.98528 0.00002 -0.00020 0.00031 0.00011 -0.98516 D32 -3.05072 0.00001 -0.00033 0.00025 -0.00008 -3.05080 D33 -3.03816 -0.00001 0.00093 -0.00038 0.00055 -3.03761 D34 1.11711 0.00001 0.00015 0.00011 0.00027 1.11738 D35 -0.94834 0.00000 0.00002 0.00005 0.00007 -0.94827 D36 -0.95276 -0.00001 0.00079 -0.00033 0.00046 -0.95230 D37 -3.08067 0.00001 0.00001 0.00017 0.00018 -3.08049 D38 1.13707 0.00001 -0.00013 0.00011 -0.00002 1.13705 D39 -0.02608 0.00001 -0.00022 0.00050 0.00027 -0.02581 D40 -3.13307 -0.00000 -0.00037 0.00008 -0.00029 -3.13336 D41 2.02333 0.00001 0.00026 0.00029 0.00055 2.02388 D42 -1.08366 0.00000 0.00011 -0.00013 -0.00002 -1.08368 D43 -2.16583 0.00001 -0.00001 0.00061 0.00060 -2.16523 D44 1.01036 0.00000 -0.00015 0.00019 0.00003 1.01039 D45 0.11008 0.00000 -0.00120 -0.00048 -0.00168 0.10839 D46 -3.03626 0.00000 -0.00131 -0.00035 -0.00167 -3.03793 D47 -1.90549 -0.00001 -0.00059 -0.00087 -0.00146 -1.90695 D48 1.23136 -0.00001 -0.00070 -0.00074 -0.00145 1.22991 D49 2.25896 -0.00002 -0.00070 -0.00100 -0.00169 2.25726 D50 -0.88738 -0.00002 -0.00081 -0.00087 -0.00168 -0.88906 D51 -3.12384 -0.00001 -0.00040 -0.00021 -0.00060 -3.12445 D52 -0.02974 -0.00000 0.00022 -0.00046 -0.00024 -0.02998 D53 -0.01488 -0.00000 -0.00025 0.00018 -0.00006 -0.01495 D54 3.07922 0.00000 0.00037 -0.00007 0.00030 3.07952 D55 0.05236 -0.00000 0.00157 -0.00093 0.00064 0.05300 D56 -3.12770 0.00001 0.00057 0.00057 0.00114 -3.12656 D57 -3.05565 -0.00001 0.00142 -0.00133 0.00009 -3.05556 D58 0.04748 0.00001 0.00041 0.00017 0.00058 0.04806 D59 3.13787 -0.00001 0.00043 -0.00078 -0.00036 3.13751 D60 -0.03762 -0.00001 -0.00019 -0.00020 -0.00040 -0.03802 D61 0.04164 -0.00002 -0.00018 -0.00054 -0.00072 0.04092 D62 -3.13386 -0.00001 -0.00080 0.00004 -0.00076 -3.13461 D63 -3.11531 0.00001 -0.00010 0.00044 0.00034 -3.11497 D64 0.06152 0.00001 -0.00034 0.00079 0.00045 0.06198 D65 0.06074 0.00000 0.00054 -0.00015 0.00038 0.06113 D66 -3.04561 0.00000 0.00030 0.00020 0.00050 -3.04512 D67 -0.02860 0.00001 -0.00039 0.00049 0.00010 -0.02850 D68 3.07626 0.00000 -0.00015 0.00013 -0.00003 3.07623 D69 3.07714 0.00001 -0.00111 0.00101 -0.00010 3.07705 D70 -0.02527 -0.00001 -0.00009 -0.00051 -0.00060 -0.02587 D71 0.05746 -0.00001 -0.00091 -0.00000 -0.00091 0.05655 D72 -3.13872 0.00000 -0.00052 0.00017 -0.00035 -3.13907 D73 -3.07946 -0.00001 -0.00080 -0.00013 -0.00093 -3.08038 D74 0.00755 -0.00000 -0.00040 0.00005 -0.00036 0.00719 D75 0.00363 -0.00000 0.00014 -0.00019 -0.00004 0.00359 D76 3.13436 0.00000 0.00016 0.00011 0.00027 3.13462 D77 -3.13068 -0.00000 0.00011 -0.00011 0.00000 -3.13067 D78 0.00005 0.00000 0.00013 0.00018 0.00031 0.00036 D79 -3.02823 -0.00001 -0.00244 -0.00035 -0.00279 -3.03103 D80 0.11167 -0.00001 -0.00256 -0.00027 -0.00283 0.10884 D81 0.12494 -0.00002 -0.00245 -0.00066 -0.00312 0.12183 D82 -3.01834 -0.00002 -0.00258 -0.00058 -0.00316 -3.02149 D83 3.14121 0.00000 -0.00012 0.00012 -0.00000 3.14121 D84 0.00754 -0.00000 -0.00028 0.00006 -0.00022 0.00732 D85 0.00130 0.00000 0.00000 0.00003 0.00004 0.00133 D86 -3.13237 -0.00000 -0.00016 -0.00002 -0.00018 -3.13255 D87 3.14065 -0.00000 0.00011 -0.00009 0.00003 3.14068 D88 0.00185 -0.00000 0.00012 -0.00011 0.00001 0.00186 D89 -0.00259 0.00000 -0.00001 -0.00001 -0.00001 -0.00260 D90 -3.14140 -0.00000 0.00000 -0.00003 -0.00003 -3.14142 D91 0.00052 -0.00000 0.00003 -0.00009 -0.00006 0.00046 D92 -3.13914 -0.00000 -0.00006 0.00000 -0.00005 -3.13919 D93 3.13438 0.00000 0.00019 -0.00004 0.00015 3.13454 D94 -0.00528 0.00000 0.00010 0.00006 0.00016 -0.00511 D95 -0.00109 0.00000 -0.00006 0.00012 0.00005 -0.00103 D96 3.14078 0.00000 -0.00008 0.00016 0.00008 3.14085 D97 3.13857 0.00000 0.00002 0.00002 0.00005 3.13862 D98 -0.00275 0.00000 0.00001 0.00006 0.00007 -0.00268 D99 -0.00019 -0.00000 0.00006 -0.00009 -0.00003 -0.00022 D100 3.14102 -0.00000 0.00011 -0.00003 0.00007 3.14110 D101 3.14113 -0.00000 0.00007 -0.00013 -0.00005 3.14108 D102 -0.00084 -0.00000 0.00012 -0.00007 0.00005 -0.00079 D103 0.00204 0.00000 -0.00002 0.00003 0.00001 0.00205 D104 3.14083 0.00000 -0.00003 0.00006 0.00002 3.14086 D105 -3.13917 -0.00000 -0.00007 -0.00002 -0.00009 -3.13926 D106 -0.00038 -0.00000 -0.00008 0.00000 -0.00008 -0.00046 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.019110 0.001800 NO RMS Displacement 0.003431 0.001200 NO Predicted change in Energy=-6.040405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106551 5.349530 7.709643 2 9 0 -0.403706 7.462226 1.406460 3 9 0 2.914990 10.179073 4.788486 4 8 0 2.654509 5.925892 5.019497 5 1 0 1.721176 5.726982 4.872425 6 7 0 5.323071 6.028442 1.705853 7 7 0 4.965890 8.101139 2.534788 8 7 0 4.770157 7.160640 3.500938 9 7 0 1.851093 7.736506 8.744550 10 7 0 -0.002431 9.116722 16.002710 11 6 0 5.293392 7.373398 1.482736 12 6 0 4.987723 5.933584 2.981664 13 6 0 4.377981 7.532541 4.846649 14 6 0 2.850604 7.328709 5.105870 15 6 0 1.974425 8.116785 4.075777 16 6 0 1.144079 7.425500 3.184458 17 6 0 0.398700 8.155292 2.273245 18 6 0 0.405979 9.546147 2.234685 19 6 0 1.247744 10.247501 3.096494 20 6 0 2.003134 9.509528 3.965682 21 6 0 2.499492 7.845999 6.456267 22 6 0 2.149402 7.130781 7.577589 23 6 0 1.702527 5.512837 9.332332 24 6 0 1.608214 6.869858 9.726690 25 6 0 1.263009 7.334963 11.082194 26 6 0 1.134448 6.436612 12.152189 27 6 0 0.809411 6.891085 13.421983 28 6 0 0.606547 8.261170 13.639653 29 6 0 0.733363 9.168612 12.576297 30 6 0 1.059813 8.705053 11.311920 31 6 0 0.270502 8.734081 14.946464 32 1 0 5.523816 7.823450 0.529017 33 1 0 4.893943 5.028212 3.559282 34 1 0 1.090864 6.346093 3.147506 35 1 0 -0.275488 10.046588 1.550618 36 1 0 2.522620 8.921267 6.587216 37 1 0 1.541603 4.636274 9.941625 38 1 0 1.292798 5.375668 12.009885 39 1 0 0.714408 6.191544 14.242209 40 1 0 0.576102 10.226142 12.745225 41 1 0 1.157467 9.402125 10.490695 42 1 0 4.653125 8.572278 4.994801 43 1 0 4.921953 6.909167 5.556737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.105984 0.000000 3 F 5.701861 5.461968 0.000000 4 O 2.805235 4.976649 4.267407 0.000000 5 H 2.888043 4.420307 4.610135 0.965560 0.000000 6 N 6.844883 5.911121 5.703439 4.255817 4.805383 7 N 6.521219 5.523938 3.688246 4.030875 4.650734 8 N 5.299823 5.589870 3.769664 2.882115 3.637669 9 N 2.614182 7.681596 4.769534 4.218984 4.364450 10 N 9.349572 14.695200 11.636097 11.741878 11.761990 11 C 7.281921 5.698301 4.945361 4.644099 5.192437 12 C 5.567411 5.821127 5.058163 3.097856 3.779946 13 C 4.256955 5.891042 3.024542 2.362531 3.212369 14 C 3.354162 4.928894 2.868702 1.419088 1.973736 15 C 4.569480 3.634447 2.376057 2.480551 2.531786 16 C 5.070829 2.357598 3.645709 2.810265 2.463176 17 C 6.351652 1.369494 4.093145 4.195331 3.794913 18 C 7.104837 2.384171 3.635606 5.090904 4.824255 19 C 6.782980 3.652569 2.376390 4.934899 4.879873 20 C 5.597636 4.066195 1.398849 3.791736 3.899915 21 C 2.820942 5.837499 2.897820 2.403154 2.757638 22 C 1.786653 6.686633 4.202059 2.872408 3.077653 23 C 1.680185 8.429459 6.624979 4.435925 4.465084 24 C 2.574532 8.580498 6.086413 4.913601 4.988268 25 C 4.003449 9.819061 7.101320 6.377935 6.430922 26 C 4.675783 10.903601 8.449879 7.310727 7.337765 27 C 6.057210 12.090106 9.475315 8.656660 8.676486 28 C 6.774414 12.300811 9.346144 9.162684 9.193955 29 C 6.336825 11.356493 8.150492 8.444600 8.495307 30 C 5.033050 10.089829 6.940433 7.061260 7.125547 31 C 8.197429 13.616310 10.595557 10.588395 10.612887 32 H 8.328228 6.002991 5.522501 5.656683 6.141697 33 H 5.009821 6.214833 5.653190 2.820128 3.504150 34 H 4.778897 2.551614 4.551042 2.475056 1.938024 35 H 8.103707 2.591552 4.547581 6.131732 5.803453 36 H 3.766997 6.126371 2.229676 3.383402 3.712988 37 H 2.410320 9.198874 7.691791 5.208553 5.188322 38 H 4.376637 10.939126 8.823423 7.143006 7.158929 39 H 6.732121 12.946863 10.493608 9.428307 9.435160 40 H 7.175005 11.711825 8.293509 9.082885 9.139728 41 H 5.005850 9.419331 6.017285 6.652770 6.737166 42 H 4.923567 6.299202 2.376020 3.316389 4.087420 43 H 3.872204 6.774461 3.912850 2.529181 3.480060 6 7 8 9 10 6 N 0.000000 7 N 2.260704 0.000000 8 N 2.193152 1.362459 0.000000 9 N 8.032147 6.956728 6.028933 0.000000 10 N 15.565943 14.390988 13.523985 7.617180 0.000000 11 C 1.363659 1.320484 2.095753 8.044578 15.553603 12 C 1.322554 2.213249 1.350055 6.804399 14.303205 13 C 3.608339 2.452272 1.450190 4.649775 12.089472 14 C 4.400444 3.417827 2.507736 3.795434 11.405171 15 C 4.603384 3.365078 3.010112 4.685859 12.130935 16 C 4.647797 3.935073 3.649487 5.613485 12.980073 17 C 5.393965 4.574993 4.648247 6.645496 13.768931 18 C 6.068913 4.792796 5.132260 6.909523 13.780774 19 C 6.028485 4.329780 4.701030 6.210448 13.015837 20 C 5.314768 3.578957 3.659191 5.099442 12.209285 21 C 5.817435 4.639635 3.789407 2.380893 9.950323 22 C 6.764955 5.856965 4.846477 1.348217 8.919473 23 C 8.457977 7.972167 6.791963 2.304835 7.771024 24 C 8.879300 8.032029 6.988736 1.332166 6.857915 25 C 10.300819 9.346469 8.354993 2.443697 5.384003 26 C 11.262198 10.485466 9.412053 3.716894 4.827214 27 C 12.585110 11.716295 10.685846 4.866027 3.503241 28 C 13.024833 11.930948 11.015460 5.078011 2.585896 29 C 12.210350 10.949232 10.133598 4.240581 3.504910 30 C 10.845098 9.626017 8.784265 2.855800 4.827146 31 C 14.427846 13.285217 12.398495 6.477434 1.156098 32 H 2.155758 2.100360 3.136819 8.999525 16.481722 33 H 2.149374 3.240006 2.136814 6.593998 13.983179 34 H 4.482281 4.297841 3.784917 5.817053 13.195755 35 H 6.893001 5.676743 6.131149 7.849299 14.484550 36 H 6.327612 4.802536 4.204324 2.551215 9.750160 37 H 9.168729 8.865228 7.634031 3.337695 7.693842 38 H 11.083424 10.521276 9.363777 4.067881 5.622789 39 H 13.357642 12.601005 11.522289 5.822646 3.488537 40 H 12.728792 11.315427 10.603973 4.881525 3.489516 41 H 10.291134 8.915891 8.181228 2.510861 5.639958 42 H 4.211544 2.524174 2.058651 4.755052 11.964309 43 H 3.970627 3.248831 2.076678 4.502980 11.757603 11 12 13 14 15 11 C 0.000000 12 C 2.100782 0.000000 13 C 3.489873 2.531130 0.000000 14 C 4.369933 3.320528 1.562569 0.000000 15 C 4.276918 3.878585 2.590881 1.565198 0.000000 16 C 4.485017 4.128019 3.637644 2.571657 1.400642 17 C 5.019390 5.147522 4.779634 3.836514 2.394475 18 C 5.401210 5.882259 5.162728 4.374577 2.809398 19 C 5.218424 5.710561 4.498047 3.889228 2.454997 20 C 4.642615 4.760613 3.213172 2.602730 1.397382 21 C 5.724093 4.682040 2.493561 1.488100 2.452703 22 C 6.862272 5.532801 3.547677 2.576870 3.642185 23 C 8.830184 7.162439 5.599876 4.741145 5.872465 24 C 9.044163 7.602176 5.650271 4.806876 5.798427 25 C 10.411295 9.025295 6.973099 6.183603 7.085707 26 C 11.489631 9.959885 8.067991 7.306959 8.291983 27 C 12.762615 11.286070 9.310345 8.574131 9.497957 28 C 13.059300 11.756067 9.595392 8.873034 9.662281 29 C 12.127810 10.982804 8.701002 7.979676 8.654792 30 C 10.784682 9.617832 7.361030 6.604265 7.317401 31 C 14.434434 13.162500 10.969109 10.269825 11.020720 32 H 1.079455 3.142367 4.476552 5.323384 5.026304 33 H 3.157768 1.078023 2.862724 3.443756 4.281312 34 H 4.635522 3.922140 3.885856 2.810233 2.185799 35 H 6.177620 6.831258 6.232096 5.458859 3.893928 36 H 6.010723 5.291786 2.898361 2.199591 2.693517 37 H 9.649900 7.873997 6.510928 5.687462 6.834433 38 H 11.437506 9.771004 8.092120 7.342108 8.421901 39 H 13.607646 12.046893 10.173327 9.451410 10.423557 40 H 12.539324 11.541906 9.170457 8.481051 9.031280 41 H 10.117556 9.115218 6.761828 6.013494 6.593231 42 H 3.765881 3.335773 1.085683 2.192688 2.868364 43 H 4.117155 2.754467 1.090287 2.160968 3.512764 16 17 18 19 20 16 C 0.000000 17 C 1.385098 0.000000 18 C 2.438033 1.391408 0.000000 19 C 2.825274 2.403321 1.393980 0.000000 20 C 2.385678 2.696758 2.355546 1.367737 0.000000 21 C 3.566328 4.691125 5.009496 4.315339 3.035904 22 C 4.516319 5.678965 6.117201 5.532372 4.327321 23 C 6.462700 7.649394 8.265906 7.842801 6.698122 24 C 6.582169 7.659576 8.045994 7.449692 6.349255 25 C 7.899150 8.889181 9.159817 8.500265 7.478052 26 C 9.022094 10.054289 10.419058 9.825544 8.787282 27 C 10.256925 11.227701 11.505118 10.866158 9.884476 28 C 10.502304 11.368801 11.478881 10.747784 9.853658 29 C 9.561054 10.358170 10.353678 9.554855 8.710410 30 C 8.228001 9.079480 9.139537 8.361082 7.450118 31 C 11.866773 12.687077 12.738412 11.986127 11.143649 32 H 5.137298 5.423954 5.662972 5.545517 5.200839 33 H 4.466426 5.624920 6.504468 6.383565 5.348282 34 H 1.081349 2.125235 3.397448 3.904894 3.392487 35 H 3.399222 2.133944 1.087560 2.179527 3.363494 36 H 3.964398 4.869096 4.880079 3.945801 2.736486 37 H 7.321005 8.514327 9.208334 8.855960 7.724863 38 H 9.061572 10.165032 10.664608 10.158017 9.072077 39 H 11.134680 12.133098 12.471131 11.872749 10.875515 40 H 9.978700 10.676247 10.533887 9.672102 8.923583 41 H 7.568905 8.346065 8.291392 7.442917 6.580462 42 H 4.111671 5.067630 5.157994 4.243413 2.993321 43 H 4.490728 5.726602 6.195459 5.540495 4.220526 21 22 23 24 25 21 C 0.000000 22 C 1.375305 0.000000 23 C 3.788212 2.428283 0.000000 24 C 3.527449 2.231501 1.416305 0.000000 25 C 4.815521 3.620723 2.564242 1.474069 0.000000 26 C 6.024388 4.736978 3.021203 2.509024 1.403016 27 C 7.231144 6.000831 4.407094 3.780705 2.424334 28 C 7.440205 6.356634 5.225660 4.272045 2.798107 29 C 6.505635 5.580771 4.982698 3.764292 2.423868 30 C 5.136927 4.196518 3.810787 2.486290 1.403998 31 C 8.822729 7.771818 6.629147 5.701828 4.227906 32 H 6.654273 7.845307 9.871147 10.041836 11.391341 33 H 4.697429 5.300952 6.614235 7.226659 8.665967 34 H 3.896389 4.621891 6.270607 6.620245 7.997922 35 H 6.050496 7.120844 9.220765 8.971516 10.028500 36 H 1.083459 2.079897 4.452596 3.860145 4.930295 37 H 4.834005 3.490078 1.079582 2.244890 2.943031 38 H 6.196880 4.843494 2.712192 2.746829 2.168026 39 H 8.157489 6.881753 5.054099 4.652838 3.405006 40 H 6.993962 6.225833 5.927218 4.630491 3.405353 41 H 4.527601 3.824804 4.094564 2.683142 2.152712 42 H 2.702129 3.875221 6.072922 5.878817 7.076735 43 H 2.748659 3.438022 5.154567 5.326436 6.640771 26 27 28 29 30 26 C 0.000000 27 C 1.387289 0.000000 28 C 2.412518 1.402022 0.000000 29 C 2.793664 2.430657 1.403659 0.000000 30 C 2.420216 2.793841 2.412638 1.385678 0.000000 31 C 3.719239 2.451754 1.429799 2.453722 3.719377 32 H 12.501520 13.759488 14.009280 13.034373 11.703656 33 H 9.484485 10.836355 11.421369 10.759177 9.398038 34 H 9.005243 10.292770 10.676481 9.848681 8.498430 35 H 11.287744 12.331404 12.251959 11.106495 9.943127 36 H 6.250557 7.332856 7.337843 6.255535 4.950696 37 H 2.879858 4.211077 5.262092 5.304416 4.320277 38 H 1.082094 2.127011 3.384259 3.875592 3.409727 39 H 2.145850 1.082198 2.158253 3.411532 3.876031 40 H 3.876078 3.411018 2.159177 1.082422 2.145239 41 H 3.399318 3.875425 3.394294 2.141058 1.081599 42 H 8.256534 9.413711 9.550134 8.555655 7.268805 43 H 7.620268 8.875553 9.261975 8.480779 7.159851 31 32 33 34 35 31 C 0.000000 32 H 15.371707 0.000000 33 H 12.836573 4.170443 0.000000 34 H 12.066105 5.356318 4.045958 0.000000 35 H 13.471061 6.294279 7.479428 4.255659 0.000000 36 H 8.659337 6.849391 5.472425 4.529133 5.870526 37 H 6.592126 10.705761 7.219841 7.020449 10.148021 38 H 4.576847 12.478120 9.192479 8.917637 11.561716 39 H 2.675355 14.623445 11.530255 11.102163 13.301043 40 H 2.676769 13.397334 11.403674 10.365132 11.228387 41 H 4.592044 10.990553 9.007600 7.954005 9.077096 42 H 10.875163 4.611082 3.831332 4.588910 6.190898 43 H 10.636413 5.145496 2.743829 4.560558 7.273637 36 37 38 39 40 36 H 0.000000 37 H 5.529523 0.000000 38 H 6.594624 2.210499 0.000000 39 H 8.325859 4.647379 2.446111 0.000000 40 H 6.588832 6.327637 4.957971 4.305586 0.000000 41 H 4.163174 4.812730 4.305648 4.957619 2.469796 42 H 2.682654 7.045904 8.409608 10.329372 8.912152 43 H 3.296549 5.984985 7.560787 9.677594 9.031230 41 42 43 41 H 0.000000 42 H 6.566059 0.000000 43 H 6.688060 1.775945 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): 0.3068222 0.0580121 0.0547759 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 2788.4485759619 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.44D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.002489 -0.001864 0.001105 Rot= 1.000000 0.000035 -0.000016 -0.000112 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 3.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1719 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2869 1379. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -1755.13271515 A.U. after 12 cycles NFock= 12 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 0.000026525 0.000028715 -0.000044560 2 9 -0.000001468 0.000017985 -0.000018694 3 9 -0.000057821 -0.000054748 -0.000041307 4 8 0.000011968 0.000119289 -0.000029096 5 1 0.000002570 -0.000002048 -0.000005127 6 7 0.000001308 0.000039854 -0.000011587 7 7 0.000002994 -0.000012517 0.000001962 8 7 0.000004625 -0.000006145 -0.000027501 9 7 -0.000013838 0.000052089 0.000035452 10 7 0.000058049 -0.000005803 -0.000029895 11 6 -0.000009563 -0.000006477 -0.000027198 12 6 -0.000004527 0.000009683 0.000072322 13 6 -0.000008253 -0.000001884 0.000003307 14 6 0.000000190 -0.000126303 0.000092528 15 6 -0.000019839 0.000095448 -0.000014685 16 6 -0.000017892 -0.000052989 0.000000610 17 6 0.000019281 0.000058598 0.000058544 18 6 -0.000001999 -0.000081680 -0.000016827 19 6 -0.000063931 0.000063852 -0.000072095 20 6 0.000142848 -0.000048072 0.000143794 21 6 0.000008287 0.000032216 -0.000093766 22 6 -0.000035007 -0.000093826 0.000039291 23 6 0.000001439 -0.000011834 0.000018679 24 6 -0.000012240 0.000018406 -0.000002493 25 6 0.000018702 0.000011610 -0.000025163 26 6 -0.000016907 0.000023087 0.000004100 27 6 0.000010707 0.000017010 -0.000035596 28 6 0.000045227 0.000009981 -0.000012388 29 6 0.000008300 -0.000034800 0.000015613 30 6 0.000004709 -0.000016140 -0.000005938 31 6 -0.000104414 0.000000234 0.000050711 32 1 0.000004779 0.000007032 -0.000013363 33 1 -0.000004938 -0.000021831 -0.000006507 34 1 -0.000009128 -0.000017173 -0.000017423 35 1 -0.000010479 0.000027767 -0.000004480 36 1 0.000017920 0.000012394 0.000018169 37 1 -0.000000740 -0.000015030 0.000002235 38 1 0.000002360 -0.000026727 -0.000009823 39 1 0.000000670 -0.000010812 0.000014731 40 1 0.000001573 0.000010802 0.000009693 41 1 0.000003754 0.000002075 -0.000006441 42 1 -0.000014569 0.000005904 0.000000945 43 1 0.000008769 -0.000017189 -0.000010729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143794 RMS 0.000039624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114395 RMS 0.000020537 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -3.69D-07 DEPred=-6.04D-07 R= 6.11D-01 Trust test= 6.11D-01 RLast= 1.19D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00200 0.00341 0.00776 0.01040 0.01082 Eigenvalues --- 0.01191 0.01453 0.01514 0.01606 0.01724 Eigenvalues --- 0.01758 0.01774 0.01966 0.02042 0.02050 Eigenvalues --- 0.02052 0.02109 0.02120 0.02120 0.02129 Eigenvalues --- 0.02155 0.02157 0.02186 0.02189 0.02192 Eigenvalues --- 0.02249 0.02284 0.02291 0.02339 0.02414 Eigenvalues --- 0.02442 0.02477 0.02501 0.03200 0.03809 Eigenvalues --- 0.04198 0.04878 0.05468 0.06906 0.07581 Eigenvalues --- 0.07827 0.08659 0.09445 0.12111 0.12985 Eigenvalues --- 0.15758 0.15847 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16014 0.16047 0.16142 Eigenvalues --- 0.16248 0.17534 0.20299 0.21480 0.22042 Eigenvalues --- 0.22157 0.22987 0.23254 0.23597 0.23625 Eigenvalues --- 0.23920 0.24058 0.24482 0.24926 0.24943 Eigenvalues --- 0.25012 0.25118 0.25354 0.25769 0.26032 Eigenvalues --- 0.26548 0.27069 0.27125 0.31753 0.32860 Eigenvalues --- 0.33849 0.34607 0.34940 0.35149 0.35234 Eigenvalues --- 0.35357 0.35526 0.35543 0.35610 0.35696 Eigenvalues --- 0.35859 0.36052 0.36087 0.36392 0.36762 Eigenvalues --- 0.38625 0.40994 0.41387 0.41616 0.42163 Eigenvalues --- 0.42533 0.43739 0.44572 0.44881 0.45387 Eigenvalues --- 0.45514 0.46067 0.46448 0.46801 0.48039 Eigenvalues --- 0.48218 0.48708 0.49918 0.50879 0.52496 Eigenvalues --- 0.52757 0.53387 0.54215 0.54391 0.56125 Eigenvalues --- 0.59424 0.63531 1.31096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.22729433D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93007 0.36109 -0.09789 -0.17297 -0.02799 RFO-DIIS coefs: -0.01378 0.02306 -0.00159 Iteration 1 RMS(Cart)= 0.00151717 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37629 -0.00004 -0.00001 -0.00013 -0.00013 3.37615 R2 3.17509 0.00002 -0.00014 0.00011 -0.00003 3.17506 R3 2.58797 0.00001 0.00001 -0.00001 0.00000 2.58797 R4 2.64344 -0.00009 0.00005 -0.00020 -0.00016 2.64328 R5 1.82464 -0.00000 -0.00002 0.00001 -0.00001 1.82463 R6 2.68169 -0.00011 0.00018 -0.00030 -0.00011 2.68158 R7 2.57694 -0.00001 0.00004 -0.00003 0.00001 2.57695 R8 2.49927 0.00003 -0.00003 0.00009 0.00007 2.49933 R9 2.57467 0.00001 -0.00005 0.00008 0.00003 2.57470 R10 2.49535 0.00000 -0.00001 0.00000 -0.00001 2.49535 R11 2.55123 -0.00002 -0.00000 -0.00006 -0.00006 2.55117 R12 2.74046 0.00000 0.00001 0.00002 0.00004 2.74050 R13 2.54776 0.00002 -0.00002 0.00001 -0.00001 2.54775 R14 2.51743 -0.00003 0.00008 -0.00006 0.00002 2.51745 R15 2.18471 -0.00004 0.00003 -0.00003 -0.00001 2.18470 R16 2.03987 0.00001 -0.00004 0.00006 0.00002 2.03990 R17 2.03717 0.00002 -0.00004 0.00006 0.00002 2.03719 R18 2.95283 -0.00001 0.00004 -0.00002 0.00002 2.95284 R19 2.05164 0.00000 0.00001 -0.00001 0.00000 2.05165 R20 2.06034 0.00001 -0.00002 0.00003 0.00001 2.06035 R21 2.95780 -0.00000 0.00004 -0.00004 0.00000 2.95780 R22 2.81210 -0.00004 0.00001 -0.00015 -0.00015 2.81195 R23 2.64683 0.00004 -0.00005 0.00007 0.00001 2.64684 R24 2.64067 -0.00006 0.00010 -0.00011 -0.00001 2.64066 R25 2.61746 0.00000 0.00001 0.00001 0.00001 2.61747 R26 2.04345 0.00002 -0.00003 0.00007 0.00004 2.04349 R27 2.62938 -0.00004 0.00004 -0.00008 -0.00004 2.62934 R28 2.63424 0.00000 0.00007 -0.00003 0.00004 2.63428 R29 2.05519 0.00002 -0.00002 0.00006 0.00004 2.05523 R30 2.58465 0.00010 -0.00005 0.00018 0.00013 2.58478 R31 2.59895 0.00002 0.00000 0.00003 0.00003 2.59898 R32 2.04744 0.00001 -0.00000 0.00004 0.00003 2.04747 R33 2.67643 0.00003 -0.00001 0.00004 0.00003 2.67646 R34 2.04011 0.00001 -0.00002 0.00004 0.00002 2.04014 R35 2.78559 -0.00003 0.00005 -0.00012 -0.00006 2.78552 R36 2.65132 -0.00001 0.00003 -0.00004 -0.00001 2.65130 R37 2.65317 -0.00001 -0.00000 -0.00003 -0.00003 2.65314 R38 2.62160 -0.00001 0.00003 -0.00002 0.00001 2.62161 R39 2.04486 0.00003 -0.00006 0.00008 0.00002 2.04488 R40 2.64944 -0.00000 -0.00001 -0.00000 -0.00001 2.64942 R41 2.04506 0.00002 -0.00004 0.00005 0.00001 2.04507 R42 2.65253 -0.00002 0.00003 -0.00004 -0.00002 2.65252 R43 2.70193 0.00003 -0.00004 0.00007 0.00003 2.70196 R44 2.61855 0.00001 -0.00001 0.00003 0.00003 2.61858 R45 2.04548 0.00001 -0.00004 0.00004 0.00001 2.04549 R46 2.04393 0.00001 -0.00002 0.00003 0.00001 2.04394 A1 1.55104 -0.00002 0.00008 -0.00012 -0.00004 1.55100 A2 1.92462 0.00001 0.00003 -0.00000 0.00003 1.92464 A3 1.79574 0.00003 -0.00019 0.00028 0.00008 1.79583 A4 1.79278 0.00002 -0.00015 0.00022 0.00007 1.79285 A5 1.90869 0.00001 0.00005 -0.00004 0.00001 1.90870 A6 2.11748 0.00001 0.00000 0.00008 0.00008 2.11756 A7 2.25698 -0.00002 -0.00005 -0.00004 -0.00009 2.25689 A8 1.96730 -0.00003 0.00013 -0.00022 -0.00009 1.96721 A9 2.00270 -0.00003 0.00020 -0.00031 -0.00010 2.00260 A10 2.15450 0.00001 -0.00012 0.00015 0.00003 2.15453 A11 2.12596 0.00001 -0.00009 0.00016 0.00007 2.12603 A12 1.92486 -0.00002 0.00009 -0.00015 -0.00006 1.92480 A13 2.21326 -0.00000 0.00000 0.00001 0.00001 2.21327 A14 2.14506 0.00003 -0.00010 0.00014 0.00004 2.14511 A15 1.96582 0.00000 -0.00003 0.00002 -0.00001 1.96581 A16 1.87936 0.00001 -0.00001 0.00001 0.00000 1.87936 A17 1.89950 -0.00001 0.00003 -0.00009 -0.00006 1.89944 A18 1.92838 -0.00002 0.00011 -0.00016 -0.00005 1.92833 A19 1.88080 0.00001 -0.00001 0.00011 0.00010 1.88090 A20 1.90947 0.00001 -0.00010 0.00011 0.00001 1.90949 A21 1.82753 -0.00001 0.00006 -0.00002 0.00004 1.82757 A22 1.96093 -0.00001 0.00028 -0.00033 -0.00004 1.96089 A23 1.94578 0.00004 -0.00019 0.00034 0.00015 1.94594 A24 1.95231 0.00001 -0.00003 0.00001 -0.00002 1.95229 A25 1.91328 0.00001 -0.00022 0.00021 -0.00000 1.91328 A26 1.86515 -0.00003 0.00007 -0.00019 -0.00012 1.86503 A27 2.09690 0.00002 0.00011 -0.00012 -0.00001 2.09689 A28 2.14382 -0.00005 0.00003 -0.00006 -0.00003 2.14379 A29 2.04199 0.00003 -0.00014 0.00019 0.00005 2.04204 A30 2.06875 -0.00004 0.00014 -0.00017 -0.00003 2.06872 A31 2.14550 0.00004 0.00002 0.00009 0.00011 2.14560 A32 2.06801 0.00000 -0.00015 0.00007 -0.00008 2.06793 A33 2.05448 0.00001 -0.00004 0.00006 0.00002 2.05450 A34 2.08449 -0.00004 0.00015 -0.00017 -0.00002 2.08447 A35 2.14373 0.00004 -0.00012 0.00013 0.00001 2.14373 A36 2.08169 0.00001 0.00009 -0.00004 0.00005 2.08174 A37 2.06476 0.00001 -0.00015 0.00012 -0.00003 2.06473 A38 2.13617 -0.00002 0.00006 -0.00008 -0.00002 2.13615 A39 2.04308 -0.00002 -0.00013 0.00007 -0.00005 2.04303 A40 2.03097 -0.00001 -0.00007 0.00007 -0.00000 2.03096 A41 2.06640 0.00003 -0.00008 0.00012 0.00004 2.06644 A42 2.18522 -0.00002 0.00014 -0.00017 -0.00003 2.18519 A43 2.23847 0.00001 0.00014 -0.00009 0.00005 2.23852 A44 2.03715 0.00001 -0.00010 0.00014 0.00004 2.03719 A45 2.00755 -0.00002 -0.00003 -0.00005 -0.00008 2.00747 A46 1.95912 0.00004 -0.00014 0.00025 0.00011 1.95924 A47 2.19548 -0.00001 0.00012 -0.00015 -0.00003 2.19545 A48 2.12750 -0.00003 0.00003 -0.00011 -0.00008 2.12742 A49 1.95849 -0.00001 0.00003 -0.00001 0.00003 1.95851 A50 2.09670 -0.00000 -0.00003 -0.00004 -0.00007 2.09663 A51 2.22798 0.00001 -0.00000 0.00005 0.00005 2.22802 A52 1.98876 0.00001 -0.00011 0.00010 -0.00001 1.98875 A53 2.11225 -0.00003 0.00007 -0.00014 -0.00007 2.11218 A54 2.18213 0.00001 0.00004 0.00004 0.00008 2.18221 A55 2.11850 -0.00001 0.00000 -0.00004 -0.00004 2.11846 A56 2.08548 0.00001 -0.00001 0.00004 0.00002 2.08550 A57 2.07921 -0.00000 0.00001 0.00000 0.00001 2.07922 A58 2.10570 -0.00000 0.00000 -0.00001 -0.00001 2.10569 A59 2.11073 -0.00000 0.00003 -0.00004 -0.00001 2.11073 A60 2.06673 0.00001 -0.00004 0.00005 0.00002 2.06675 A61 2.08995 0.00001 -0.00004 0.00005 0.00001 2.08995 A62 2.09733 -0.00000 0.00001 -0.00000 0.00000 2.09733 A63 2.09591 -0.00001 0.00004 -0.00005 -0.00001 2.09590 A64 2.09563 -0.00001 0.00006 -0.00006 -0.00000 2.09563 A65 2.09339 0.00001 -0.00003 0.00005 0.00002 2.09340 A66 2.09417 0.00000 -0.00003 0.00001 -0.00001 2.09416 A67 2.09008 0.00001 -0.00003 0.00003 0.00000 2.09008 A68 2.09470 -0.00001 0.00004 -0.00006 -0.00002 2.09468 A69 2.09841 0.00000 -0.00001 0.00002 0.00001 2.09842 A70 2.10581 -0.00000 0.00001 -0.00001 -0.00001 2.10580 A71 2.08474 -0.00000 0.00003 -0.00002 0.00001 2.08476 A72 2.09263 0.00000 -0.00004 0.00003 -0.00001 2.09262 A73 3.14196 0.00001 0.00012 0.00003 0.00015 3.14211 A74 3.14026 0.00008 0.00045 0.00111 0.00156 3.14183 D1 -0.00814 0.00001 -0.00031 0.00046 0.00015 -0.00799 D2 3.08390 0.00000 -0.00008 0.00029 0.00021 3.08411 D3 0.00255 -0.00000 0.00025 -0.00034 -0.00009 0.00246 D4 3.13743 -0.00000 0.00008 -0.00010 -0.00003 3.13740 D5 -2.81201 0.00001 0.00133 -0.00027 0.00105 -2.81095 D6 -0.68947 0.00001 0.00150 -0.00046 0.00103 -0.68844 D7 1.40374 -0.00001 0.00165 -0.00069 0.00095 1.40469 D8 0.00211 0.00000 -0.00005 0.00007 0.00003 0.00213 D9 3.13630 -0.00000 0.00008 -0.00013 -0.00005 3.13625 D10 -0.00235 -0.00000 0.00003 -0.00006 -0.00003 -0.00237 D11 -3.14081 -0.00001 0.00015 -0.00018 -0.00003 -3.14084 D12 -0.00056 0.00000 -0.00002 0.00002 -0.00000 -0.00056 D13 -3.13400 0.00000 0.00004 0.00006 0.00010 -3.13390 D14 -0.00098 -0.00000 0.00004 -0.00006 -0.00001 -0.00099 D15 -3.13530 0.00000 -0.00008 0.00014 0.00006 -3.13524 D16 0.00193 -0.00000 -0.00001 0.00003 0.00002 0.00195 D17 3.14054 0.00000 -0.00012 0.00015 0.00002 3.14056 D18 3.13453 -0.00000 -0.00007 -0.00002 -0.00010 3.13443 D19 -0.01005 0.00000 -0.00019 0.00010 -0.00009 -0.01014 D20 1.75969 -0.00001 -0.00056 -0.00013 -0.00069 1.75901 D21 -0.37078 0.00000 -0.00067 0.00005 -0.00062 -0.37140 D22 -2.43898 -0.00000 -0.00056 -0.00004 -0.00061 -2.43959 D23 -1.37196 -0.00001 -0.00048 -0.00007 -0.00056 -1.37252 D24 2.78076 0.00000 -0.00060 0.00011 -0.00049 2.78026 D25 0.71255 -0.00000 -0.00049 0.00001 -0.00048 0.71207 D26 0.01178 -0.00001 0.00029 -0.00046 -0.00017 0.01161 D27 -3.08247 -0.00000 0.00006 -0.00029 -0.00023 -3.08270 D28 -0.01000 0.00000 -0.00010 0.00020 0.00010 -0.00990 D29 -3.14150 0.00000 -0.00016 0.00012 -0.00004 -3.14154 D30 1.14303 -0.00002 0.00054 -0.00008 0.00046 1.14349 D31 -0.98516 -0.00001 0.00017 0.00032 0.00049 -0.98467 D32 -3.05080 0.00002 0.00024 0.00042 0.00066 -3.05015 D33 -3.03761 -0.00002 0.00059 -0.00017 0.00042 -3.03719 D34 1.11738 -0.00001 0.00022 0.00024 0.00046 1.11783 D35 -0.94827 0.00002 0.00029 0.00033 0.00062 -0.94764 D36 -0.95230 -0.00001 0.00052 -0.00005 0.00047 -0.95183 D37 -3.08049 -0.00000 0.00016 0.00035 0.00051 -3.07999 D38 1.13705 0.00003 0.00023 0.00044 0.00067 1.13772 D39 -0.02581 0.00001 0.00016 0.00010 0.00026 -0.02555 D40 -3.13336 0.00001 0.00022 -0.00015 0.00008 -3.13329 D41 2.02388 -0.00000 0.00041 -0.00014 0.00027 2.02414 D42 -1.08368 -0.00000 0.00047 -0.00039 0.00009 -1.08360 D43 -2.16523 -0.00001 0.00017 0.00000 0.00018 -2.16506 D44 1.01039 -0.00001 0.00024 -0.00024 -0.00000 1.01039 D45 0.10839 0.00000 -0.00043 -0.00025 -0.00068 0.10771 D46 -3.03793 0.00000 -0.00043 -0.00024 -0.00068 -3.03860 D47 -1.90695 -0.00001 -0.00027 -0.00056 -0.00082 -1.90777 D48 1.22991 -0.00001 -0.00027 -0.00055 -0.00082 1.22910 D49 2.25726 -0.00001 -0.00015 -0.00057 -0.00073 2.25654 D50 -0.88906 -0.00001 -0.00016 -0.00057 -0.00072 -0.88978 D51 -3.12445 0.00000 -0.00013 -0.00002 -0.00015 -3.12460 D52 -0.02998 -0.00000 0.00016 -0.00029 -0.00013 -0.03011 D53 -0.01495 0.00000 -0.00018 0.00020 0.00002 -0.01493 D54 3.07952 -0.00000 0.00010 -0.00007 0.00004 3.07956 D55 0.05300 -0.00001 0.00062 -0.00052 0.00010 0.05310 D56 -3.12656 -0.00000 0.00022 0.00009 0.00031 -3.12625 D57 -3.05556 -0.00001 0.00068 -0.00075 -0.00007 -3.05564 D58 0.04806 -0.00000 0.00028 -0.00014 0.00014 0.04820 D59 3.13751 -0.00001 0.00025 -0.00058 -0.00034 3.13718 D60 -0.03802 0.00000 -0.00009 -0.00002 -0.00011 -0.03813 D61 0.04092 -0.00000 -0.00003 -0.00033 -0.00036 0.04057 D62 -3.13461 0.00001 -0.00036 0.00023 -0.00013 -3.13475 D63 -3.11497 0.00001 -0.00005 0.00033 0.00028 -3.11469 D64 0.06198 0.00001 -0.00018 0.00054 0.00036 0.06234 D65 0.06113 -0.00000 0.00029 -0.00024 0.00006 0.06118 D66 -3.04512 -0.00000 0.00016 -0.00003 0.00014 -3.04498 D67 -0.02850 0.00000 -0.00021 0.00030 0.00010 -0.02840 D68 3.07623 0.00000 -0.00008 0.00009 0.00001 3.07624 D69 3.07705 0.00000 -0.00049 0.00051 0.00002 3.07706 D70 -0.02587 0.00000 -0.00009 -0.00011 -0.00020 -0.02607 D71 0.05655 0.00001 -0.00037 0.00042 0.00006 0.05661 D72 -3.13907 0.00001 -0.00012 0.00025 0.00013 -3.13894 D73 -3.08038 0.00001 -0.00036 0.00041 0.00005 -3.08033 D74 0.00719 0.00001 -0.00011 0.00024 0.00012 0.00731 D75 0.00359 0.00000 -0.00015 0.00016 0.00001 0.00360 D76 3.13462 0.00000 -0.00009 0.00024 0.00016 3.13478 D77 -3.13067 -0.00000 0.00004 -0.00010 -0.00005 -3.13073 D78 0.00036 -0.00000 0.00010 -0.00001 0.00009 0.00045 D79 -3.03103 -0.00001 -0.00076 -0.00045 -0.00121 -3.03223 D80 0.10884 -0.00001 -0.00083 -0.00033 -0.00116 0.10768 D81 0.12183 -0.00001 -0.00082 -0.00054 -0.00136 0.12046 D82 -3.02149 -0.00001 -0.00090 -0.00042 -0.00131 -3.02281 D83 3.14121 0.00000 -0.00007 0.00011 0.00004 3.14125 D84 0.00732 0.00000 -0.00012 0.00007 -0.00005 0.00727 D85 0.00133 -0.00000 0.00000 -0.00001 -0.00001 0.00133 D86 -3.13255 -0.00000 -0.00005 -0.00005 -0.00010 -3.13265 D87 3.14068 -0.00000 0.00006 -0.00008 -0.00002 3.14066 D88 0.00186 -0.00000 0.00007 -0.00011 -0.00004 0.00182 D89 -0.00260 0.00000 -0.00001 0.00003 0.00002 -0.00258 D90 -3.14142 0.00000 0.00000 0.00000 0.00001 -3.14142 D91 0.00046 0.00000 0.00002 -0.00000 0.00001 0.00047 D92 -3.13919 -0.00000 -0.00002 -0.00001 -0.00003 -3.13922 D93 3.13454 0.00000 0.00007 0.00003 0.00010 3.13464 D94 -0.00511 0.00000 0.00004 0.00002 0.00006 -0.00505 D95 -0.00103 -0.00000 -0.00003 -0.00000 -0.00003 -0.00107 D96 3.14085 -0.00001 -0.00003 -0.00006 -0.00010 3.14076 D97 3.13862 -0.00000 0.00000 0.00000 0.00001 3.13863 D98 -0.00268 -0.00000 0.00000 -0.00006 -0.00006 -0.00273 D99 -0.00022 0.00000 0.00003 0.00002 0.00005 -0.00017 D100 3.14110 0.00000 0.00004 -0.00001 0.00003 3.14112 D101 3.14108 0.00001 0.00003 0.00008 0.00011 3.14119 D102 -0.00079 0.00000 0.00004 0.00005 0.00009 -0.00070 D103 0.00205 -0.00000 -0.00001 -0.00004 -0.00004 0.00200 D104 3.14086 -0.00000 -0.00002 -0.00001 -0.00003 3.14083 D105 -3.13926 0.00000 -0.00002 -0.00000 -0.00002 -3.13929 D106 -0.00046 0.00000 -0.00003 0.00003 -0.00001 -0.00046 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007937 0.001800 NO RMS Displacement 0.001517 0.001200 NO Predicted change in Energy=-2.579445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106255 5.349240 7.709685 2 9 0 -0.404066 7.461084 1.407605 3 9 0 2.915146 10.178472 4.788605 4 8 0 2.655554 5.925398 5.019680 5 1 0 1.722387 5.726302 4.871860 6 7 0 5.323284 6.030124 1.704830 7 7 0 4.965010 8.102251 2.534519 8 7 0 4.770477 7.161332 3.500523 9 7 0 1.851582 7.736337 8.744585 10 7 0 -0.001657 9.117767 16.002470 11 6 0 5.292497 7.375116 1.482048 12 6 0 4.988656 5.934601 2.980818 13 6 0 4.378614 7.532458 4.846561 14 6 0 2.851342 7.328195 5.106106 15 6 0 1.974747 8.116085 4.076222 16 6 0 1.144161 7.424619 3.185256 17 6 0 0.398281 8.154283 2.274341 18 6 0 0.405202 9.545119 2.235850 19 6 0 1.247131 10.246707 3.097341 20 6 0 2.003176 9.508829 3.966148 21 6 0 2.500358 7.845510 6.456440 22 6 0 2.149838 7.130409 7.577723 23 6 0 1.701774 5.512702 9.332227 24 6 0 1.607975 6.869763 9.726624 25 6 0 1.262744 7.335066 11.082016 26 6 0 1.132010 6.436601 12.151645 27 6 0 0.806925 6.891239 13.421376 28 6 0 0.606196 8.261585 13.639336 29 6 0 0.735222 9.169133 12.576347 30 6 0 1.061682 8.705408 11.312018 31 6 0 0.269992 8.734668 14.946063 32 1 0 5.522144 7.825603 0.528333 33 1 0 4.895831 5.028973 3.558207 34 1 0 1.091043 6.345188 3.148277 35 1 0 -0.276746 10.045408 1.552117 36 1 0 2.523938 8.920771 6.587513 37 1 0 1.540295 4.636148 9.941406 38 1 0 1.288603 5.375419 12.009084 39 1 0 0.710209 6.191608 14.241332 40 1 0 0.579630 10.226875 12.745517 41 1 0 1.161013 9.402575 10.491067 42 1 0 4.653541 8.572190 4.995160 43 1 0 4.923002 6.908836 5.556121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.104774 0.000000 3 F 5.701622 5.461916 0.000000 4 O 2.805319 4.976614 4.267250 0.000000 5 H 2.888387 4.419540 4.609926 0.965552 0.000000 6 N 6.846252 5.910881 5.702420 4.256287 4.805086 7 N 6.521802 5.523405 3.686942 4.030918 4.650044 8 N 5.300831 5.589817 3.768891 2.882408 3.637408 9 N 2.614213 7.680819 4.769168 4.219098 4.365195 10 N 9.349619 14.694102 11.635446 11.741962 11.762858 11 C 7.282842 5.697698 4.944080 4.644351 5.191831 12 C 5.568937 5.821219 5.057467 3.098452 3.779939 13 C 4.257645 5.891141 3.024316 2.362530 3.212224 14 C 3.354108 4.928920 2.868616 1.419029 1.973695 15 C 4.568893 3.634459 2.375979 2.480468 2.531361 16 C 5.069841 2.357621 3.645658 2.810175 2.462369 17 C 6.350466 1.369495 4.093101 4.195247 3.794134 18 C 7.103651 2.384137 3.635590 5.090793 4.823576 19 C 6.782109 3.652582 2.376406 4.934851 4.879432 20 C 5.597042 4.066229 1.398766 3.791637 3.899573 21 C 2.820870 5.837311 2.897660 2.403164 2.758111 22 C 1.786583 6.685965 4.201852 2.872522 3.078298 23 C 1.680169 8.427952 6.624664 4.435998 4.465525 24 C 2.574552 8.579280 6.086072 4.913712 4.988920 25 C 4.003453 9.817758 7.100874 6.378010 6.431596 26 C 4.675737 10.901537 8.449588 7.310776 7.338143 27 C 6.057180 12.088090 9.474979 8.656719 8.676945 28 C 6.774414 12.299458 9.345648 9.162756 9.194681 29 C 6.336854 11.355889 8.149832 8.444685 8.496275 30 C 5.033071 10.089309 6.939752 7.061332 7.126516 31 C 8.197448 13.614926 10.595063 10.588484 10.613636 32 H 8.329015 6.002162 5.521083 5.656882 6.140965 33 H 5.011894 6.215236 5.652817 2.821050 3.504669 34 H 4.777972 2.551571 4.551054 2.475089 1.937099 35 H 8.102366 2.591491 4.547607 6.131628 5.802750 36 H 3.766904 6.126609 2.229557 3.383443 3.713567 37 H 2.410267 9.197095 7.691484 5.208585 5.188630 38 H 4.376536 10.936475 8.823280 7.143025 7.158998 39 H 6.732083 12.944410 10.493373 9.428368 9.435466 40 H 7.175062 11.711768 8.292733 9.082991 9.140871 41 H 5.005907 9.419562 6.016400 6.652856 6.738369 42 H 4.923893 6.299563 2.375884 3.316333 4.087292 43 H 3.873532 6.774424 3.912938 2.529080 3.480020 6 7 8 9 10 6 N 0.000000 7 N 2.260631 0.000000 8 N 2.193112 1.362474 0.000000 9 N 8.032560 6.956454 6.029160 0.000000 10 N 15.566343 14.390440 13.524037 7.617069 0.000000 11 C 1.363665 1.320481 2.095817 8.044552 15.553378 12 C 1.322591 2.213244 1.350024 6.805034 14.303817 13 C 3.608307 2.452359 1.450210 4.649951 12.089429 14 C 4.400473 3.417575 2.507752 3.795343 11.404951 15 C 4.602981 3.364330 3.009832 4.685402 12.130331 16 C 4.647725 3.934658 3.649505 5.612820 12.979238 17 C 5.393704 4.574431 4.648180 6.644608 13.767708 18 C 6.068336 4.791965 5.132004 6.908497 13.779259 19 C 6.027743 4.328751 4.700645 6.209564 13.014467 20 C 5.313950 3.577777 3.658621 5.098840 12.208412 21 C 5.817417 4.639169 3.789326 2.380848 9.950146 22 C 6.765519 5.856925 4.846882 1.348211 8.919355 23 C 8.459329 7.972660 6.792915 2.304847 7.771121 24 C 8.880185 8.032128 6.989332 1.332177 6.857892 25 C 10.301577 9.346393 8.355442 2.443631 5.384013 26 C 11.263567 10.485962 9.413055 3.716875 4.827287 27 C 12.586360 11.716650 10.686722 4.865992 3.503324 28 C 13.025466 11.930700 11.015776 5.077938 2.585911 29 C 12.210388 10.948409 10.133367 4.240468 3.504846 30 C 10.845112 9.625188 8.784007 2.855653 4.827118 31 C 14.428464 13.284938 12.398796 6.477378 1.156094 32 H 2.155791 2.100408 3.136905 8.999322 16.481231 33 H 2.149424 3.240025 2.136820 6.595134 13.984395 34 H 4.482707 4.297859 3.785288 5.816561 13.195130 35 H 6.892471 5.676000 6.130958 7.848132 14.482710 36 H 6.327146 4.801622 4.203816 2.551060 9.749813 37 H 9.170352 8.865919 7.635156 3.337732 7.694090 38 H 11.085348 10.522308 9.365284 4.067903 5.622906 39 H 13.359283 12.601721 11.523504 5.822642 3.488662 40 H 12.728383 11.314154 10.603333 4.881403 3.489378 41 H 10.290573 8.914477 8.180410 2.510665 5.639900 42 H 4.211524 2.524403 2.058673 4.754767 11.963670 43 H 3.970492 3.249012 2.076656 4.503852 11.758310 11 12 13 14 15 11 C 0.000000 12 C 2.100884 0.000000 13 C 3.489970 2.531065 0.000000 14 C 4.369810 3.320702 1.562577 0.000000 15 C 4.276241 3.878457 2.590872 1.565200 0.000000 16 C 4.484648 4.128207 3.637754 2.571659 1.400650 17 C 5.018783 5.147585 4.779752 3.836512 2.394468 18 C 5.400258 5.882080 5.162811 4.374554 2.809373 19 C 5.217298 5.710240 4.498123 3.889260 2.455033 20 C 4.641457 4.760155 3.213079 2.602702 1.397377 21 C 5.723801 4.682216 2.493503 1.488021 2.452533 22 C 6.862466 5.533567 3.548003 2.576842 3.641802 23 C 8.831036 7.163936 5.600543 4.741057 5.871772 24 C 9.044563 7.603250 5.650718 4.806798 5.797834 25 C 10.411528 9.026246 6.973415 6.183461 7.085061 26 C 11.490465 9.961415 8.068804 7.306892 8.291160 27 C 12.763309 11.287483 9.311046 8.574047 9.497156 28 C 13.059360 11.756904 9.595606 8.872875 9.661638 29 C 12.127272 10.983081 8.700724 7.979443 8.654332 30 C 10.784145 9.618075 7.360705 6.604009 7.316948 31 C 14.434460 13.163329 10.969322 10.269678 11.020085 32 H 1.079467 3.142480 4.476683 5.323214 5.025527 33 H 3.157874 1.078034 2.862658 3.444176 4.281511 34 H 4.635653 3.922755 3.886116 2.810347 2.185884 35 H 6.176717 6.831133 6.232227 5.458848 3.893920 36 H 6.009971 5.291530 2.897956 2.199559 2.693643 37 H 9.650995 7.875719 6.511690 5.687362 6.833674 38 H 11.438901 9.773058 8.093375 7.342111 8.420947 39 H 13.608725 12.048665 10.174321 9.451383 10.422674 40 H 12.538317 11.541770 9.169824 8.480780 9.030972 41 H 10.116432 9.114907 6.760972 6.013158 6.592986 42 H 3.766061 3.335679 1.085684 2.192660 2.868522 43 H 4.117283 2.754202 1.090293 2.161054 3.512800 16 17 18 19 20 16 C 0.000000 17 C 1.385104 0.000000 18 C 2.438022 1.391385 0.000000 19 C 2.825334 2.403354 1.394000 0.000000 20 C 2.385714 2.696793 2.355582 1.367806 0.000000 21 C 3.566099 4.690844 5.009164 4.315075 3.035684 22 C 4.515718 5.678215 6.116386 5.531729 4.326877 23 C 6.461548 7.647928 8.264384 7.841640 6.697364 24 C 6.581222 7.658321 8.044618 7.448581 6.348538 25 C 7.898158 8.887832 9.158295 8.498997 7.477237 26 C 9.020669 10.052360 10.417011 9.823981 8.786347 27 C 10.255553 11.225804 11.503063 10.864560 9.883529 28 C 10.501319 11.367403 11.477253 10.746403 9.852803 29 C 9.560499 10.357354 10.352591 9.553783 8.709686 30 C 8.227483 9.078736 9.138539 8.360079 7.449409 31 C 11.865790 12.685655 12.736743 11.984710 11.142791 32 H 5.136805 5.423149 5.661753 5.544122 5.199515 33 H 4.466906 5.625285 6.504610 6.383586 5.348176 34 H 1.081370 2.125208 3.397419 3.904972 3.392569 35 H 3.399214 2.133922 1.087581 2.179550 3.363555 36 H 3.964544 4.869227 4.880146 3.945839 2.736523 37 H 7.319703 8.512659 9.206629 8.854691 7.724053 38 H 9.059803 10.162676 10.662218 10.156295 9.071081 39 H 11.133079 12.130881 12.468788 11.871001 10.874518 40 H 9.978473 10.675863 10.533200 9.671259 8.922970 41 H 7.568849 8.345933 8.290970 7.442256 6.579902 42 H 4.111986 5.068012 5.158369 4.243743 2.993426 43 H 4.490732 5.726633 6.195539 5.540669 4.220588 21 22 23 24 25 21 C 0.000000 22 C 1.375321 0.000000 23 C 3.788124 2.428173 0.000000 24 C 3.527397 2.231441 1.416320 0.000000 25 C 4.815412 3.620621 2.564278 1.474035 0.000000 26 C 6.024348 4.736889 3.021149 2.508964 1.403010 27 C 7.231091 6.000742 4.407070 3.780653 2.424326 28 C 7.440091 6.356536 5.225690 4.272007 2.798102 29 C 6.505455 5.580662 4.982773 3.764269 2.423862 30 C 5.136715 4.196388 3.810861 2.486263 1.403982 31 C 8.822631 7.771738 6.629195 5.701808 4.227919 32 H 6.653874 7.845357 9.871843 10.042057 11.391371 33 H 4.697971 5.302171 6.616291 7.228269 8.667473 34 H 3.896290 4.621429 6.269550 6.619444 7.997097 35 H 6.050144 7.119933 9.219006 8.969919 10.026712 36 H 1.083477 2.079871 4.452454 3.860005 4.930074 37 H 4.833913 3.489968 1.079593 2.244938 2.943159 38 H 6.196899 4.843416 2.712033 2.746759 2.168026 39 H 8.157486 6.881684 5.054051 4.652792 3.405007 40 H 6.993753 6.225734 5.927325 4.630487 3.405354 41 H 4.527307 3.824669 4.094686 2.683149 2.152711 42 H 2.701778 3.875163 6.073183 5.878816 7.076567 43 H 2.749025 3.438954 5.156014 5.327666 6.641888 26 27 28 29 30 26 C 0.000000 27 C 1.387297 0.000000 28 C 2.412523 1.402015 0.000000 29 C 2.793661 2.430641 1.403651 0.000000 30 C 2.420208 2.793833 2.412645 1.385693 0.000000 31 C 3.719268 2.451774 1.429817 2.453722 3.719397 32 H 12.502160 13.759974 14.009105 13.033585 11.702890 33 H 9.486567 10.838325 11.422780 10.760039 9.398854 34 H 9.003926 10.291524 10.675672 9.848339 8.498127 35 H 11.285304 12.328927 12.249998 11.105205 9.941964 36 H 6.250451 7.332723 7.337606 6.255184 4.950305 37 H 2.879842 4.211112 5.262226 5.304622 4.320478 38 H 1.082105 2.127038 3.384280 3.875601 3.409724 39 H 2.145863 1.082204 2.158245 3.411518 3.876030 40 H 3.876078 3.410999 2.159162 1.082426 2.145263 41 H 3.399318 3.875422 3.394300 2.141071 1.081604 42 H 8.256949 9.413988 9.549830 8.554763 7.267867 43 H 7.622045 8.877198 9.262996 8.481157 7.160154 31 32 33 34 35 31 C 0.000000 32 H 15.371481 0.000000 33 H 12.837984 4.170557 0.000000 34 H 12.065301 5.356341 4.046835 0.000000 35 H 13.469029 6.293075 7.479610 4.255608 0.000000 36 H 8.659114 6.848525 5.472538 4.529366 5.870592 37 H 6.592278 10.706712 7.222130 7.019205 10.146028 38 H 4.576895 12.479339 9.195077 8.915906 11.558861 39 H 2.675367 14.624330 11.532577 11.100653 13.298197 40 H 2.676744 13.396049 11.404142 10.365136 11.227578 41 H 4.592059 10.989194 9.007876 7.954187 9.076630 42 H 10.874850 4.611335 3.831179 4.589325 6.191336 43 H 10.637442 5.145686 2.743408 4.560627 7.273755 36 37 38 39 40 36 H 0.000000 37 H 5.529389 0.000000 38 H 6.594619 2.210241 0.000000 39 H 8.325797 4.647351 2.446147 0.000000 40 H 6.588418 6.327886 4.957983 4.305565 0.000000 41 H 4.162624 4.812984 4.305652 4.957623 2.469822 42 H 2.681848 7.046281 8.410546 10.329993 8.910823 43 H 3.296538 5.986530 7.563132 9.679615 9.031151 41 42 43 41 H 0.000000 42 H 6.564472 0.000000 43 H 6.687675 1.775960 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): 0.3068451 0.0580130 0.0547823 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 2788.5005783277 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.44D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.001347 -0.000955 0.000663 Rot= 1.000000 0.000018 -0.000008 -0.000055 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 3.33D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2025 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2862 1265. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -1755.13271537 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 0.000017491 0.000027553 -0.000044957 2 9 -0.000010317 0.000014505 -0.000006092 3 9 -0.000037202 -0.000032687 -0.000033611 4 8 0.000010540 0.000091812 -0.000015152 5 1 0.000002116 -0.000005638 0.000002822 6 7 0.000000051 0.000009066 -0.000010925 7 7 -0.000001593 0.000017203 0.000021854 8 7 0.000000906 0.000008543 -0.000023830 9 7 -0.000021912 0.000020318 0.000033102 10 7 0.000001103 -0.000015535 -0.000033854 11 6 -0.000011751 -0.000042997 0.000018911 12 6 0.000007829 0.000016063 0.000013670 13 6 -0.000000386 0.000016934 -0.000018146 14 6 0.000028890 -0.000114140 0.000051440 15 6 -0.000032126 0.000098190 -0.000011424 16 6 -0.000028637 -0.000052833 -0.000007369 17 6 0.000039669 0.000040104 0.000045858 18 6 -0.000003997 -0.000048860 -0.000011341 19 6 -0.000042463 0.000036988 -0.000055922 20 6 0.000082474 -0.000042328 0.000105929 21 6 0.000001786 0.000035261 -0.000046394 22 6 -0.000018550 -0.000059673 0.000001275 23 6 -0.000004686 -0.000017818 0.000041389 24 6 -0.000001769 0.000017361 -0.000017670 25 6 0.000011171 -0.000005081 -0.000015623 26 6 -0.000013663 0.000020408 0.000019288 27 6 0.000006745 0.000002390 -0.000036461 28 6 -0.000005388 0.000003609 -0.000009320 29 6 0.000003535 -0.000031673 0.000003393 30 6 0.000005525 0.000003070 0.000007698 31 6 0.000007997 0.000016918 0.000052887 32 1 0.000000047 0.000004446 -0.000003796 33 1 -0.000002509 -0.000016332 -0.000011362 34 1 -0.000003543 -0.000004862 -0.000021189 35 1 0.000000050 0.000023147 0.000002089 36 1 0.000015135 0.000000977 0.000008281 37 1 0.000001281 -0.000005243 0.000003510 38 1 0.000002807 -0.000017583 -0.000005112 39 1 -0.000000744 -0.000009039 0.000010903 40 1 0.000000997 0.000008010 0.000006618 41 1 0.000004231 -0.000000939 -0.000002947 42 1 -0.000009112 0.000004008 0.000000097 43 1 -0.000002029 -0.000013621 -0.000008518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114140 RMS 0.000029092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084775 RMS 0.000014283 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -2.30D-07 DEPred=-2.58D-07 R= 8.90D-01 Trust test= 8.90D-01 RLast= 4.63D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00197 0.00386 0.00766 0.01022 0.01079 Eigenvalues --- 0.01158 0.01462 0.01514 0.01615 0.01724 Eigenvalues --- 0.01757 0.01775 0.01974 0.02039 0.02050 Eigenvalues --- 0.02055 0.02113 0.02120 0.02127 0.02155 Eigenvalues --- 0.02157 0.02180 0.02188 0.02192 0.02215 Eigenvalues --- 0.02251 0.02286 0.02302 0.02345 0.02406 Eigenvalues --- 0.02462 0.02486 0.02501 0.03353 0.04092 Eigenvalues --- 0.04892 0.05462 0.05949 0.06917 0.07335 Eigenvalues --- 0.07866 0.08676 0.09461 0.12069 0.12937 Eigenvalues --- 0.15675 0.15857 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16009 0.16013 0.16056 0.16178 Eigenvalues --- 0.16263 0.17676 0.20144 0.20900 0.22043 Eigenvalues --- 0.22176 0.22995 0.23261 0.23623 0.23815 Eigenvalues --- 0.23832 0.24137 0.24372 0.24943 0.24961 Eigenvalues --- 0.25015 0.25114 0.25339 0.25778 0.26237 Eigenvalues --- 0.26437 0.26758 0.27220 0.31991 0.32944 Eigenvalues --- 0.34493 0.34609 0.35000 0.35169 0.35319 Eigenvalues --- 0.35460 0.35533 0.35543 0.35690 0.35705 Eigenvalues --- 0.35831 0.36044 0.36114 0.36427 0.36817 Eigenvalues --- 0.38514 0.40999 0.41396 0.41562 0.42054 Eigenvalues --- 0.42265 0.43802 0.44391 0.44930 0.45331 Eigenvalues --- 0.45444 0.46081 0.46450 0.46743 0.48125 Eigenvalues --- 0.48343 0.48706 0.48939 0.51253 0.51564 Eigenvalues --- 0.52865 0.53363 0.54205 0.54359 0.55279 Eigenvalues --- 0.60428 0.66554 1.31036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.64231191D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47106 -0.11962 -0.19128 -0.26315 0.04641 RFO-DIIS coefs: 0.03468 0.02177 0.00202 -0.00189 Iteration 1 RMS(Cart)= 0.00205357 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37615 -0.00003 -0.00015 -0.00002 -0.00017 3.37598 R2 3.17506 0.00004 -0.00008 0.00009 0.00001 3.17507 R3 2.58797 0.00000 -0.00002 0.00002 0.00000 2.58797 R4 2.64328 -0.00006 -0.00017 -0.00002 -0.00019 2.64309 R5 1.82463 -0.00000 -0.00002 -0.00000 -0.00002 1.82461 R6 2.68158 -0.00008 -0.00001 -0.00015 -0.00015 2.68142 R7 2.57695 -0.00002 0.00003 -0.00004 -0.00001 2.57695 R8 2.49933 -0.00001 0.00012 -0.00007 0.00005 2.49939 R9 2.57470 -0.00002 0.00008 -0.00008 -0.00000 2.57470 R10 2.49535 0.00001 -0.00001 0.00002 0.00000 2.49535 R11 2.55117 0.00001 -0.00009 0.00005 -0.00005 2.55113 R12 2.74050 -0.00001 0.00008 -0.00005 0.00002 2.74052 R13 2.54775 0.00003 -0.00005 0.00006 0.00001 2.54776 R14 2.51745 -0.00002 0.00008 -0.00006 0.00002 2.51747 R15 2.18470 -0.00004 0.00001 -0.00002 -0.00001 2.18469 R16 2.03990 0.00000 0.00003 -0.00001 0.00002 2.03992 R17 2.03719 0.00001 0.00002 0.00001 0.00002 2.03721 R18 2.95284 -0.00001 0.00005 -0.00003 0.00001 2.95286 R19 2.05165 0.00000 0.00001 0.00000 0.00001 2.05166 R20 2.06035 0.00000 0.00001 -0.00000 0.00000 2.06036 R21 2.95780 0.00002 -0.00005 0.00010 0.00005 2.95785 R22 2.81195 -0.00001 -0.00022 0.00007 -0.00015 2.81180 R23 2.64684 0.00004 -0.00003 0.00008 0.00005 2.64689 R24 2.64066 -0.00005 0.00003 -0.00007 -0.00004 2.64062 R25 2.61747 -0.00001 0.00003 -0.00003 0.00000 2.61747 R26 2.04349 0.00001 0.00004 0.00000 0.00004 2.04353 R27 2.62934 -0.00003 -0.00002 -0.00004 -0.00006 2.62928 R28 2.63428 -0.00001 0.00005 -0.00003 0.00003 2.63430 R29 2.05523 0.00001 0.00004 0.00000 0.00004 2.05527 R30 2.58478 0.00006 0.00010 0.00005 0.00016 2.58494 R31 2.59898 0.00002 0.00002 0.00002 0.00004 2.59902 R32 2.04747 0.00000 0.00004 -0.00001 0.00003 2.04750 R33 2.67646 0.00002 -0.00000 0.00004 0.00004 2.67650 R34 2.04014 0.00001 0.00002 0.00000 0.00002 2.04016 R35 2.78552 -0.00001 -0.00006 0.00001 -0.00005 2.78547 R36 2.65130 -0.00000 -0.00001 0.00001 -0.00000 2.65130 R37 2.65314 0.00000 -0.00005 0.00003 -0.00002 2.65312 R38 2.62161 -0.00001 0.00004 -0.00005 -0.00000 2.62161 R39 2.04488 0.00002 -0.00000 0.00003 0.00003 2.04491 R40 2.64942 0.00000 -0.00002 0.00001 -0.00001 2.64941 R41 2.04507 0.00001 -0.00000 0.00003 0.00002 2.04509 R42 2.65252 -0.00001 -0.00000 -0.00002 -0.00002 2.65249 R43 2.70196 0.00002 0.00002 0.00002 0.00004 2.70200 R44 2.61858 0.00000 0.00004 -0.00002 0.00002 2.61860 R45 2.04549 0.00001 -0.00001 0.00002 0.00001 2.04550 R46 2.04394 0.00000 0.00001 -0.00000 0.00001 2.04394 A1 1.55100 -0.00000 -0.00004 0.00002 -0.00002 1.55098 A2 1.92464 0.00001 0.00001 0.00007 0.00009 1.92473 A3 1.79583 -0.00001 0.00018 -0.00015 0.00002 1.79585 A4 1.79285 -0.00002 0.00022 -0.00020 0.00001 1.79286 A5 1.90870 0.00001 -0.00007 0.00009 0.00002 1.90873 A6 2.11756 -0.00000 0.00019 -0.00009 0.00009 2.11765 A7 2.25689 -0.00001 -0.00012 0.00000 -0.00012 2.25677 A8 1.96721 -0.00001 -0.00008 0.00000 -0.00007 1.96714 A9 2.00260 0.00002 -0.00026 0.00023 -0.00003 2.00256 A10 2.15453 -0.00001 0.00009 -0.00009 -0.00000 2.15453 A11 2.12603 -0.00001 0.00017 -0.00014 0.00003 2.12607 A12 1.92480 -0.00000 -0.00006 0.00003 -0.00003 1.92477 A13 2.21327 -0.00002 0.00009 -0.00013 -0.00004 2.21323 A14 2.14511 0.00002 -0.00003 0.00010 0.00007 2.14518 A15 1.96581 0.00001 0.00003 -0.00002 0.00001 1.96582 A16 1.87936 0.00001 -0.00001 0.00010 0.00009 1.87946 A17 1.89944 -0.00001 -0.00004 -0.00011 -0.00015 1.89928 A18 1.92833 -0.00001 0.00004 -0.00004 -0.00001 1.92832 A19 1.88090 0.00000 0.00003 -0.00001 0.00002 1.88091 A20 1.90949 0.00001 -0.00006 0.00010 0.00004 1.90953 A21 1.82757 -0.00001 0.00009 -0.00003 0.00006 1.82764 A22 1.96089 0.00001 0.00000 0.00007 0.00007 1.96096 A23 1.94594 0.00002 -0.00007 0.00019 0.00012 1.94606 A24 1.95229 0.00001 0.00001 -0.00003 -0.00002 1.95227 A25 1.91328 0.00002 -0.00001 0.00003 0.00002 1.91330 A26 1.86503 -0.00003 -0.00003 -0.00022 -0.00025 1.86478 A27 2.09689 0.00002 0.00000 0.00008 0.00008 2.09697 A28 2.14379 -0.00004 0.00001 -0.00015 -0.00014 2.14365 A29 2.04204 0.00002 0.00000 0.00006 0.00006 2.04210 A30 2.06872 -0.00004 0.00008 -0.00017 -0.00008 2.06864 A31 2.14560 0.00004 0.00007 0.00015 0.00022 2.14582 A32 2.06793 0.00000 -0.00015 0.00001 -0.00014 2.06779 A33 2.05450 0.00000 0.00003 -0.00002 0.00001 2.05452 A34 2.08447 -0.00003 0.00006 -0.00012 -0.00006 2.08441 A35 2.14373 0.00003 -0.00009 0.00014 0.00005 2.14378 A36 2.08174 0.00000 0.00005 0.00002 0.00006 2.08180 A37 2.06473 0.00002 -0.00011 0.00011 0.00001 2.06473 A38 2.13615 -0.00002 0.00006 -0.00013 -0.00007 2.13608 A39 2.04303 -0.00001 0.00000 -0.00010 -0.00010 2.04293 A40 2.03096 -0.00000 -0.00000 -0.00003 -0.00004 2.03093 A41 2.06644 0.00001 0.00009 -0.00006 0.00003 2.06647 A42 2.18519 -0.00001 -0.00007 0.00007 0.00000 2.18519 A43 2.23852 -0.00000 -0.00004 0.00006 0.00002 2.23854 A44 2.03719 0.00000 0.00008 -0.00003 0.00004 2.03723 A45 2.00747 -0.00000 -0.00004 -0.00003 -0.00006 2.00741 A46 1.95924 0.00001 0.00011 -0.00001 0.00010 1.95934 A47 2.19545 -0.00001 -0.00008 0.00005 -0.00003 2.19541 A48 2.12742 -0.00001 -0.00001 -0.00005 -0.00006 2.12735 A49 1.95851 -0.00001 0.00006 -0.00006 0.00000 1.95852 A50 2.09663 0.00001 -0.00012 0.00007 -0.00005 2.09658 A51 2.22802 0.00001 0.00005 -0.00001 0.00005 2.22807 A52 1.98875 0.00001 -0.00006 0.00004 -0.00001 1.98874 A53 2.11218 -0.00001 -0.00007 0.00001 -0.00006 2.11212 A54 2.18221 -0.00000 0.00013 -0.00005 0.00007 2.18228 A55 2.11846 0.00000 -0.00003 0.00000 -0.00002 2.11844 A56 2.08550 0.00001 0.00001 0.00002 0.00003 2.08553 A57 2.07922 -0.00001 0.00002 -0.00002 -0.00000 2.07922 A58 2.10569 0.00000 -0.00001 0.00001 -0.00000 2.10568 A59 2.11073 -0.00000 0.00000 -0.00001 -0.00001 2.11072 A60 2.06675 0.00000 0.00001 -0.00000 0.00001 2.06676 A61 2.08995 0.00001 -0.00000 0.00002 0.00001 2.08997 A62 2.09733 -0.00000 0.00001 -0.00001 0.00001 2.09734 A63 2.09590 -0.00001 -0.00001 -0.00001 -0.00002 2.09588 A64 2.09563 -0.00001 0.00001 -0.00002 -0.00001 2.09561 A65 2.09340 0.00001 0.00001 0.00002 0.00003 2.09343 A66 2.09416 0.00000 -0.00001 -0.00000 -0.00001 2.09414 A67 2.09008 0.00001 -0.00001 0.00002 0.00001 2.09009 A68 2.09468 -0.00001 -0.00001 -0.00002 -0.00002 2.09466 A69 2.09842 -0.00000 0.00001 -0.00000 0.00001 2.09844 A70 2.10580 -0.00000 -0.00000 -0.00000 -0.00001 2.10580 A71 2.08476 -0.00000 0.00002 -0.00001 0.00001 2.08477 A72 2.09262 0.00000 -0.00002 0.00001 -0.00000 2.09262 A73 3.14211 0.00000 0.00031 -0.00019 0.00013 3.14224 A74 3.14183 -0.00002 0.00036 -0.00047 -0.00011 3.14172 D1 -0.00799 0.00000 -0.00003 0.00003 -0.00001 -0.00800 D2 3.08411 -0.00000 0.00030 -0.00019 0.00011 3.08422 D3 0.00246 0.00000 0.00009 -0.00003 0.00006 0.00252 D4 3.13740 0.00000 0.00000 0.00008 0.00008 3.13749 D5 -2.81095 0.00000 0.00168 -0.00026 0.00142 -2.80953 D6 -0.68844 0.00001 0.00176 -0.00029 0.00148 -0.68696 D7 1.40469 -0.00002 0.00168 -0.00039 0.00130 1.40599 D8 0.00213 0.00000 -0.00002 0.00006 0.00005 0.00218 D9 3.13625 -0.00000 -0.00004 -0.00004 -0.00008 3.13617 D10 -0.00237 0.00000 -0.00001 0.00005 0.00003 -0.00234 D11 -3.14084 -0.00000 0.00005 -0.00011 -0.00006 -3.14090 D12 -0.00056 0.00000 -0.00004 0.00016 0.00012 -0.00045 D13 -3.13390 0.00000 0.00013 0.00006 0.00019 -3.13371 D14 -0.00099 -0.00000 0.00004 -0.00014 -0.00010 -0.00109 D15 -3.13524 -0.00000 0.00006 -0.00004 0.00002 -3.13522 D16 0.00195 -0.00000 0.00004 -0.00013 -0.00010 0.00186 D17 3.14056 0.00000 -0.00003 0.00002 -0.00001 3.14055 D18 3.13443 -0.00000 -0.00015 -0.00002 -0.00018 3.13425 D19 -0.01014 0.00000 -0.00021 0.00013 -0.00009 -0.01023 D20 1.75901 -0.00000 -0.00091 0.00011 -0.00080 1.75821 D21 -0.37140 0.00000 -0.00097 0.00011 -0.00086 -0.37226 D22 -2.43959 -0.00000 -0.00088 0.00000 -0.00088 -2.44046 D23 -1.37252 -0.00000 -0.00070 -0.00001 -0.00071 -1.37323 D24 2.78026 0.00000 -0.00077 -0.00001 -0.00077 2.77949 D25 0.71207 -0.00001 -0.00067 -0.00012 -0.00079 0.71128 D26 0.01161 -0.00000 -0.00004 -0.00001 -0.00005 0.01156 D27 -3.08270 0.00000 -0.00036 0.00019 -0.00016 -3.08286 D28 -0.00990 0.00000 0.00012 -0.00002 0.00010 -0.00979 D29 -3.14154 0.00000 -0.00014 0.00004 -0.00010 3.14155 D30 1.14349 -0.00001 -0.00045 -0.00017 -0.00062 1.14287 D31 -0.98467 -0.00002 -0.00052 -0.00021 -0.00073 -0.98540 D32 -3.05015 0.00001 -0.00049 0.00006 -0.00043 -3.05058 D33 -3.03719 -0.00001 -0.00041 -0.00009 -0.00050 -3.03769 D34 1.11783 -0.00001 -0.00048 -0.00013 -0.00062 1.11722 D35 -0.94764 0.00001 -0.00045 0.00014 -0.00031 -0.94796 D36 -0.95183 -0.00000 -0.00044 -0.00000 -0.00044 -0.95227 D37 -3.07999 -0.00001 -0.00051 -0.00005 -0.00056 -3.08055 D38 1.13772 0.00002 -0.00048 0.00023 -0.00026 1.13746 D39 -0.02555 0.00000 0.00053 -0.00023 0.00030 -0.02525 D40 -3.13329 0.00000 0.00022 0.00004 0.00026 -3.13303 D41 2.02414 -0.00001 0.00066 -0.00024 0.00042 2.02456 D42 -1.08360 -0.00001 0.00035 0.00003 0.00038 -1.08322 D43 -2.16506 -0.00000 0.00064 -0.00036 0.00028 -2.16478 D44 1.01039 -0.00000 0.00033 -0.00009 0.00024 1.01062 D45 0.10771 -0.00001 -0.00107 -0.00014 -0.00121 0.10650 D46 -3.03860 -0.00000 -0.00100 -0.00007 -0.00108 -3.03968 D47 -1.90777 -0.00001 -0.00114 -0.00024 -0.00137 -1.90915 D48 1.22910 -0.00001 -0.00107 -0.00017 -0.00123 1.22786 D49 2.25654 -0.00001 -0.00113 -0.00008 -0.00122 2.25532 D50 -0.88978 -0.00000 -0.00106 -0.00002 -0.00108 -0.89086 D51 -3.12460 0.00000 -0.00036 0.00027 -0.00009 -3.12468 D52 -0.03011 -0.00000 -0.00018 -0.00001 -0.00018 -0.03029 D53 -0.01493 0.00000 -0.00006 0.00001 -0.00005 -0.01498 D54 3.07956 -0.00001 0.00012 -0.00027 -0.00015 3.07941 D55 0.05310 -0.00000 0.00015 0.00009 0.00023 0.05333 D56 -3.12625 -0.00001 0.00077 -0.00056 0.00021 -3.12604 D57 -3.05564 0.00000 -0.00016 0.00035 0.00019 -3.05544 D58 0.04820 -0.00000 0.00046 -0.00030 0.00017 0.04836 D59 3.13718 0.00000 -0.00036 0.00015 -0.00021 3.13697 D60 -0.03813 0.00000 -0.00028 0.00021 -0.00008 -0.03821 D61 0.04057 0.00001 -0.00054 0.00041 -0.00013 0.04043 D62 -3.13475 0.00001 -0.00046 0.00046 0.00000 -3.13474 D63 -3.11469 -0.00000 0.00033 -0.00009 0.00024 -3.11444 D64 0.06234 0.00000 0.00043 -0.00016 0.00028 0.06262 D65 0.06118 -0.00000 0.00025 -0.00015 0.00010 0.06128 D66 -3.04498 -0.00000 0.00035 -0.00021 0.00014 -3.04484 D67 -0.02840 0.00000 0.00013 -0.00012 0.00000 -0.02840 D68 3.07624 -0.00000 0.00002 -0.00005 -0.00003 3.07621 D69 3.07706 -0.00000 0.00013 -0.00030 -0.00017 3.07690 D70 -0.02607 0.00000 -0.00050 0.00036 -0.00014 -0.02621 D71 0.05661 0.00001 -0.00039 0.00061 0.00021 0.05682 D72 -3.13894 0.00001 -0.00003 0.00037 0.00035 -3.13859 D73 -3.08033 0.00001 -0.00046 0.00054 0.00008 -3.08025 D74 0.00731 0.00001 -0.00010 0.00031 0.00021 0.00752 D75 0.00360 -0.00000 -0.00014 0.00004 -0.00011 0.00349 D76 3.13478 -0.00000 0.00012 -0.00002 0.00010 3.13488 D77 -3.13073 -0.00000 -0.00004 -0.00009 -0.00013 -3.13086 D78 0.00045 -0.00000 0.00022 -0.00015 0.00008 0.00053 D79 -3.03223 -0.00001 -0.00150 -0.00049 -0.00199 -3.03422 D80 0.10768 -0.00001 -0.00151 -0.00041 -0.00192 0.10576 D81 0.12046 -0.00001 -0.00178 -0.00043 -0.00221 0.11825 D82 -3.02281 -0.00001 -0.00179 -0.00035 -0.00214 -3.02495 D83 3.14125 0.00000 0.00000 0.00009 0.00009 3.14134 D84 0.00727 0.00000 -0.00012 0.00008 -0.00004 0.00723 D85 0.00133 0.00000 0.00001 0.00001 0.00002 0.00135 D86 -3.13265 -0.00000 -0.00011 0.00000 -0.00011 -3.13276 D87 3.14066 -0.00000 0.00001 -0.00008 -0.00007 3.14059 D88 0.00182 -0.00000 -0.00000 -0.00009 -0.00009 0.00172 D89 -0.00258 -0.00000 0.00000 0.00000 0.00001 -0.00257 D90 -3.14142 -0.00000 -0.00001 -0.00001 -0.00002 -3.14144 D91 0.00047 -0.00000 -0.00002 0.00000 -0.00002 0.00046 D92 -3.13922 -0.00000 -0.00003 -0.00001 -0.00004 -3.13926 D93 3.13464 0.00000 0.00010 0.00001 0.00011 3.13475 D94 -0.00505 0.00000 0.00009 -0.00001 0.00008 -0.00497 D95 -0.00107 0.00000 0.00000 -0.00002 -0.00001 -0.00108 D96 3.14076 0.00000 -0.00002 -0.00002 -0.00005 3.14071 D97 3.13863 -0.00000 0.00002 -0.00000 0.00001 3.13864 D98 -0.00273 0.00000 -0.00001 -0.00001 -0.00002 -0.00275 D99 -0.00017 0.00000 0.00001 0.00002 0.00004 -0.00013 D100 3.14112 0.00000 0.00004 0.00001 0.00005 3.14118 D101 3.14119 0.00000 0.00004 0.00003 0.00007 3.14126 D102 -0.00070 0.00000 0.00007 0.00002 0.00008 -0.00062 D103 0.00200 -0.00000 -0.00002 -0.00002 -0.00004 0.00197 D104 3.14083 0.00000 -0.00000 -0.00000 -0.00001 3.14082 D105 -3.13929 -0.00000 -0.00004 -0.00000 -0.00005 -3.13934 D106 -0.00046 0.00000 -0.00003 0.00001 -0.00002 -0.00048 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010840 0.001800 NO RMS Displacement 0.002054 0.001200 NO Predicted change in Energy=-1.637072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106354 5.349302 7.709359 2 9 0 -0.405453 7.460208 1.409635 3 9 0 2.915216 10.178274 4.788452 4 8 0 2.657418 5.925441 5.019811 5 1 0 1.724524 5.725758 4.871139 6 7 0 5.324302 6.030044 1.704902 7 7 0 4.963679 8.102350 2.533059 8 7 0 4.771084 7.161980 3.499984 9 7 0 1.852229 7.736377 8.744479 10 7 0 -0.002628 9.118029 16.001842 11 6 0 5.291427 7.374790 1.480960 12 6 0 4.990697 5.935128 2.981232 13 6 0 4.379415 7.533560 4.845966 14 6 0 2.852388 7.328272 5.106189 15 6 0 1.974815 8.115782 4.076806 16 6 0 1.143838 7.424036 3.186381 17 6 0 0.397099 8.153564 2.276056 18 6 0 0.403456 9.544376 2.237703 19 6 0 1.245751 10.246283 3.098598 20 6 0 2.002770 9.508520 3.966786 21 6 0 2.501604 7.845496 6.456522 22 6 0 2.150606 7.130385 7.577675 23 6 0 1.701455 5.512706 9.331807 24 6 0 1.607950 6.869773 9.726336 25 6 0 1.262603 7.335121 11.081653 26 6 0 1.128839 6.436347 12.150648 27 6 0 0.803577 6.890997 13.420327 28 6 0 0.605740 8.261660 13.638893 29 6 0 0.737844 9.169510 12.576556 30 6 0 1.064429 8.705773 11.312251 31 6 0 0.269305 8.734781 14.945570 32 1 0 5.519831 7.824774 0.526698 33 1 0 4.899543 5.029823 3.559418 34 1 0 1.090985 6.344579 3.149166 35 1 0 -0.279238 10.044488 1.554552 36 1 0 2.525617 8.920736 6.587811 37 1 0 1.539566 4.636093 9.940811 38 1 0 1.283068 5.374869 12.007597 39 1 0 0.704472 6.191116 14.239799 40 1 0 0.584526 10.227512 12.746217 41 1 0 1.166120 9.403196 10.491802 42 1 0 4.653618 8.573571 4.994000 43 1 0 4.924556 6.910621 5.555551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.102931 0.000000 3 F 5.701309 5.461789 0.000000 4 O 2.805223 4.976954 4.266916 0.000000 5 H 2.888426 4.418952 4.609716 0.965540 0.000000 6 N 6.846320 5.912923 5.702612 4.255800 4.803754 7 N 6.522090 5.522862 3.686795 4.030100 4.648326 8 N 5.301455 5.590620 3.768610 2.882097 3.636527 9 N 2.614226 7.679410 4.768956 4.219120 4.365966 10 N 9.349673 14.691601 11.635207 11.741953 11.763634 11 C 7.282873 5.697967 4.944229 4.643499 5.189934 12 C 5.569363 5.823592 5.057465 3.098401 3.779348 13 C 4.258733 5.891411 3.023524 2.362529 3.212044 14 C 3.354010 4.929042 2.868346 1.418947 1.973671 15 C 4.567949 3.634454 2.375850 2.480484 2.530974 16 C 5.068362 2.357634 3.645578 2.810371 2.461658 17 C 6.348718 1.369496 4.092982 4.195446 3.793515 18 C 7.101938 2.384069 3.635531 5.090890 4.823075 19 C 6.780868 3.652572 2.376415 4.934931 4.879167 20 C 5.596130 4.066220 1.398665 3.791554 3.899303 21 C 2.820781 5.836995 2.897479 2.403129 2.758728 22 C 1.786492 6.684830 4.201668 2.872528 3.078938 23 C 1.680173 8.425713 6.624410 4.435935 4.465812 24 C 2.574575 8.577292 6.085871 4.913708 4.989519 25 C 4.003469 9.815600 7.100636 6.377981 6.432255 26 C 4.675708 10.898243 8.449561 7.310705 7.338325 27 C 6.057162 12.084804 9.474939 8.656656 8.677243 28 C 6.774440 12.297137 9.345447 9.162744 9.195432 29 C 6.336909 11.354690 8.149424 8.444711 8.497436 30 C 5.033124 10.088300 6.939281 7.061350 7.127702 31 C 8.197498 13.612545 10.594884 10.588493 10.614426 32 H 8.328890 6.001790 5.521371 5.655877 6.138762 33 H 5.012583 6.218628 5.652842 2.821703 3.505094 34 H 4.776705 2.551455 4.551076 2.475622 1.936364 35 H 8.100461 2.591416 4.547587 6.131763 5.802262 36 H 3.766801 6.126812 2.229547 3.383458 3.714377 37 H 2.410248 9.194548 7.691228 5.208479 5.188752 38 H 4.376449 10.932363 8.823415 7.142907 7.158704 39 H 6.732055 12.940466 10.493463 9.428296 9.435510 40 H 7.175154 11.711368 8.292199 9.083064 9.142332 41 H 5.006004 9.419703 6.015670 6.652926 6.739971 42 H 4.925204 6.299322 2.374734 3.316334 4.087142 43 H 3.875418 6.774929 3.911962 2.529330 3.480305 6 7 8 9 10 6 N 0.000000 7 N 2.260607 0.000000 8 N 2.193091 1.362473 0.000000 9 N 8.032590 6.956780 6.029459 0.000000 10 N 15.566449 14.391105 13.524456 7.617006 0.000000 11 C 1.363662 1.320483 2.095830 8.044721 15.553839 12 C 1.322619 2.213242 1.349999 6.805107 14.303860 13 C 3.608276 2.452432 1.450222 4.650399 12.089930 14 C 4.400512 3.417271 2.507776 3.795263 11.404806 15 C 4.603835 3.364021 3.010246 4.684672 12.129355 16 C 4.649116 3.934225 3.650197 5.611758 12.977675 17 C 5.395636 4.574093 4.648976 6.643188 13.765434 18 C 6.070349 4.791900 5.132771 6.906948 13.776726 19 C 6.029398 4.328888 4.701277 6.208334 13.012498 20 C 5.314931 3.577690 3.658923 5.097990 12.207239 21 C 5.817335 4.639110 3.789307 2.380828 9.950057 22 C 6.765542 5.857153 4.847212 1.348216 8.919290 23 C 8.459452 7.973163 6.793591 2.304864 7.771205 24 C 8.880306 8.032646 6.989869 1.332186 6.857885 25 C 10.301655 9.346928 8.355904 2.443573 5.384034 26 C 11.264129 10.487114 9.414164 3.716902 4.827352 27 C 12.586874 11.717782 10.687739 4.865994 3.503406 28 C 13.025555 11.931326 11.016209 5.077888 2.585925 29 C 12.210025 10.948440 10.133181 4.240347 3.504787 30 C 10.844686 9.625096 8.783741 2.855488 4.827093 31 C 14.428579 13.285614 12.399241 6.477345 1.156086 32 H 2.155795 2.100438 3.136933 8.999502 16.481813 33 H 2.149440 3.240053 2.136850 6.595182 13.984228 34 H 4.483950 4.297337 3.786072 5.815851 13.193911 35 H 6.894783 5.676051 6.131827 7.846373 14.479607 36 H 6.327049 4.801554 4.203573 2.550955 9.749611 37 H 9.170470 8.866469 7.635906 3.337774 7.694297 38 H 11.086314 10.523921 9.366937 4.067998 5.623011 39 H 13.360105 12.603230 11.524909 5.822690 3.488783 40 H 12.727720 11.313792 10.602716 4.881264 3.489240 41 H 10.289715 8.913767 8.179507 2.510412 5.639843 42 H 4.211593 2.524761 2.058755 4.755498 11.964516 43 H 3.970228 3.249185 2.076557 4.504479 11.759030 11 12 13 14 15 11 C 0.000000 12 C 2.100924 0.000000 13 C 3.490019 2.530984 0.000000 14 C 4.369595 3.320942 1.562585 0.000000 15 C 4.276377 3.879572 2.590887 1.565227 0.000000 16 C 4.484795 4.130044 3.638019 2.571766 1.400676 17 C 5.019274 5.149745 4.779925 3.836561 2.394434 18 C 5.401113 5.884071 5.162816 4.374539 2.809332 19 C 5.218210 5.711782 4.498001 3.889279 2.455088 20 C 4.641917 4.761108 3.212766 2.602608 1.397356 21 C 5.723713 4.682171 2.493466 1.487941 2.452267 22 C 6.862538 5.533718 3.548574 2.576801 3.641153 23 C 8.831254 7.164311 5.601615 4.740968 5.870755 24 C 9.044848 7.603484 5.651518 4.806726 5.796924 25 C 10.411835 9.026377 6.974073 6.183336 7.084107 26 C 11.491303 9.962095 8.070223 7.306884 8.289940 27 C 12.764143 11.288063 9.312314 8.574015 9.495962 28 C 13.059767 11.756969 9.596162 8.872749 9.660702 29 C 12.127175 10.982633 8.700540 7.979213 8.653681 30 C 10.783938 9.617584 7.360439 6.603750 7.316322 31 C 14.434923 13.163396 10.969866 10.269567 11.019164 32 H 1.079477 3.142528 4.476766 5.322923 5.025444 33 H 3.157915 1.078047 2.862593 3.444737 4.283091 34 H 4.635510 3.924743 3.886718 2.810718 2.186054 35 H 6.177784 6.833335 6.232272 5.458849 3.893896 36 H 6.009957 5.291303 2.897388 2.199529 2.693786 37 H 9.651218 7.876137 6.512873 5.687258 6.832587 38 H 11.440136 9.774235 8.095448 7.342206 8.419535 39 H 13.609894 12.049588 10.176024 9.451429 10.421351 40 H 12.537901 11.540963 9.169108 8.480497 9.030559 41 H 10.115723 9.113920 6.759902 6.012789 6.592693 42 H 3.766341 3.335602 1.085691 2.192666 2.868240 43 H 4.117321 2.753738 1.090294 2.161073 3.512844 16 17 18 19 20 16 C 0.000000 17 C 1.385106 0.000000 18 C 2.438030 1.391355 0.000000 19 C 2.825450 2.403385 1.394013 0.000000 20 C 2.385763 2.696785 2.355593 1.367890 0.000000 21 C 3.565808 4.690431 5.008678 4.314696 3.035337 22 C 4.514785 5.677046 6.115160 5.530797 4.326188 23 C 6.459906 7.645855 8.262292 7.840109 6.696325 24 C 6.579789 7.656432 8.042632 7.447075 6.347542 25 C 7.896667 8.885803 9.156112 8.497312 7.476152 26 C 9.018528 10.049470 10.414052 9.821857 8.785078 27 C 10.253466 11.222927 11.500069 10.862392 9.882254 28 C 10.499818 11.365266 11.474903 10.744587 9.851701 29 C 9.559650 10.356088 10.351049 9.552439 8.708795 30 C 8.226720 9.077615 9.137153 8.358836 7.448540 31 C 11.864291 12.683483 12.734336 11.982856 11.141691 32 H 5.136519 5.423167 5.662320 5.544920 5.199897 33 H 4.469535 5.628213 6.507144 6.385453 5.349390 34 H 1.081391 2.125140 3.397375 3.905099 3.392694 35 H 3.399232 2.133916 1.087602 2.179539 3.363583 36 H 3.964739 4.869330 4.880157 3.945851 2.736537 37 H 7.317894 8.510365 9.204339 8.853047 7.722958 38 H 9.057170 10.159182 10.658768 10.153932 9.069713 39 H 11.130642 12.127524 12.465363 11.868602 10.873157 40 H 9.978115 10.675236 10.532252 9.670270 8.922263 41 H 7.568801 8.345745 8.290460 7.441545 6.579279 42 H 4.111870 5.067700 5.157859 4.243121 2.992707 43 H 4.491146 5.726941 6.195573 5.540475 4.220200 21 22 23 24 25 21 C 0.000000 22 C 1.375343 0.000000 23 C 3.788061 2.428086 0.000000 24 C 3.527370 2.231399 1.416343 0.000000 25 C 4.815334 3.620543 2.564323 1.474008 0.000000 26 C 6.024388 4.736853 3.021070 2.508922 1.403010 27 C 7.231110 6.000698 4.407025 3.780613 2.424324 28 C 7.440023 6.356473 5.225737 4.271987 2.798109 29 C 6.505281 5.580568 4.982887 3.764257 2.423858 30 C 5.136502 4.196271 3.810989 2.486250 1.403971 31 C 8.822580 7.771696 6.629266 5.701809 4.227948 32 H 6.653791 7.845389 9.871960 10.042320 11.391701 33 H 4.698015 5.302397 6.616753 7.228478 8.667512 34 H 3.896307 4.620821 6.268153 6.618327 7.995936 35 H 6.049625 7.118578 9.216609 8.967628 10.024151 36 H 1.083492 2.079861 4.452350 3.859910 4.929908 37 H 4.833845 3.489882 1.079604 2.244995 2.943295 38 H 6.197036 4.843415 2.711808 2.746714 2.168035 39 H 8.157577 6.881673 5.053969 4.652762 3.405017 40 H 6.993529 6.225643 5.927489 4.630496 3.405362 41 H 4.526967 3.824528 4.094885 2.683166 2.152711 42 H 2.701893 3.875981 6.074597 5.879968 7.077589 43 H 2.748897 3.439779 5.157776 5.328883 6.642884 26 27 28 29 30 26 C 0.000000 27 C 1.387295 0.000000 28 C 2.412524 1.402008 0.000000 29 C 2.793645 2.430615 1.403639 0.000000 30 C 2.420197 2.793822 2.412653 1.385704 0.000000 31 C 3.719300 2.451806 1.429839 2.453721 3.719418 32 H 12.502990 13.760838 14.009597 13.033603 11.702774 33 H 9.487136 10.838748 11.422668 10.759440 9.398252 34 H 9.002029 10.289700 10.674504 9.847875 8.497759 35 H 11.281782 12.325324 12.247161 11.103360 9.940336 36 H 6.250466 7.332703 7.337442 6.254845 4.949910 37 H 2.879755 4.211093 5.262374 5.304883 4.320753 38 H 1.082120 2.127055 3.384296 3.875601 3.409726 39 H 2.145875 1.082215 2.158238 3.411498 3.876030 40 H 3.876069 3.410974 2.159142 1.082433 2.145287 41 H 3.399316 3.875415 3.394305 2.141081 1.081608 42 H 8.258898 9.415777 9.550747 8.554740 7.267740 43 H 7.624153 8.879052 9.263795 8.480899 7.159801 31 32 33 34 35 31 C 0.000000 32 H 15.372053 0.000000 33 H 12.837846 4.170599 0.000000 34 H 12.064136 5.355651 4.049939 0.000000 35 H 13.466091 6.293872 7.482388 4.255541 0.000000 36 H 8.658964 6.848617 5.472285 4.529794 5.870581 37 H 6.592452 10.706808 7.222649 7.017592 10.143379 38 H 4.576943 12.480515 9.196178 8.913419 11.554752 39 H 2.675391 14.625514 11.533333 11.098428 13.294046 40 H 2.676708 13.395785 11.403185 10.365185 11.226440 41 H 4.592070 10.988608 9.006819 7.954564 9.076053 42 H 10.875750 4.611704 3.831013 4.589572 6.190838 43 H 10.638205 5.145813 2.742731 4.561508 7.273829 36 37 38 39 40 36 H 0.000000 37 H 5.529293 0.000000 38 H 6.594784 2.209793 0.000000 39 H 8.325882 4.647233 2.446172 0.000000 40 H 6.587978 6.328221 4.957990 4.305539 0.000000 41 H 4.161987 4.813348 4.305662 4.957626 2.469846 42 H 2.681259 7.047836 8.413254 10.332311 8.910101 43 H 3.295609 5.988501 7.566232 9.682095 9.030134 41 42 43 41 H 0.000000 42 H 6.563287 0.000000 43 H 6.686206 1.775993 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): 0.3067887 0.0580190 0.0547896 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 2788.5367259802 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.45D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.001407 -0.000944 0.000572 Rot= 1.000000 0.000016 -0.000007 -0.000058 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2001. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2864 1266. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2001. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3347 1786. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -1755.13271550 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019058 0.000017495 -0.000028483 2 9 -0.000015781 0.000007348 0.000000911 3 9 -0.000019554 0.000004041 -0.000013450 4 8 0.000001425 0.000063236 -0.000011121 5 1 -0.000001927 -0.000006203 0.000005967 6 7 -0.000000726 -0.000004449 -0.000000128 7 7 -0.000019120 0.000027939 0.000022786 8 7 0.000000182 0.000019763 -0.000005890 9 7 -0.000018299 -0.000008521 0.000024099 10 7 0.000000759 -0.000014086 -0.000015634 11 6 0.000001870 -0.000051745 0.000032281 12 6 0.000004068 0.000009379 -0.000030090 13 6 0.000016938 0.000012786 -0.000021447 14 6 0.000056584 -0.000087034 0.000005997 15 6 -0.000033638 0.000071222 -0.000016416 16 6 -0.000034444 -0.000039948 -0.000008988 17 6 0.000046342 0.000012069 0.000032536 18 6 -0.000003999 -0.000001800 -0.000007234 19 6 -0.000016217 0.000002907 -0.000027049 20 6 0.000023393 -0.000025080 0.000044641 21 6 -0.000011433 0.000038191 0.000000908 22 6 -0.000015247 -0.000019204 -0.000026880 23 6 -0.000019936 -0.000014195 0.000049176 24 6 0.000014885 0.000009682 -0.000030303 25 6 0.000003493 -0.000018201 -0.000003600 26 6 -0.000012820 0.000011724 0.000024380 27 6 0.000007590 -0.000011074 -0.000025850 28 6 -0.000005930 0.000003080 0.000006143 29 6 0.000004258 -0.000020610 -0.000005470 30 6 0.000001484 0.000015674 0.000015478 31 6 0.000008760 0.000013398 0.000018614 32 1 -0.000003548 0.000003137 0.000003626 33 1 -0.000000839 -0.000006036 -0.000014183 34 1 0.000002736 0.000004354 -0.000011330 35 1 0.000008099 0.000013174 0.000008412 36 1 0.000011377 -0.000008756 0.000000190 37 1 0.000002926 0.000003880 0.000002333 38 1 0.000001545 -0.000005503 -0.000000230 39 1 -0.000000075 -0.000005289 0.000004613 40 1 0.000002352 0.000002960 0.000003000 41 1 0.000003568 -0.000003527 0.000000202 42 1 -0.000006025 -0.000007049 -0.000000529 43 1 -0.000004133 -0.000009125 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087034 RMS 0.000020780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054597 RMS 0.000011018 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= -1.27D-07 DEPred=-1.64D-07 R= 7.78D-01 Trust test= 7.78D-01 RLast= 6.33D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00397 0.00751 0.00962 0.01069 Eigenvalues --- 0.01130 0.01464 0.01514 0.01614 0.01721 Eigenvalues --- 0.01757 0.01780 0.01974 0.02047 0.02051 Eigenvalues --- 0.02084 0.02113 0.02120 0.02143 0.02156 Eigenvalues --- 0.02157 0.02183 0.02189 0.02192 0.02207 Eigenvalues --- 0.02265 0.02285 0.02303 0.02383 0.02402 Eigenvalues --- 0.02472 0.02486 0.02520 0.03514 0.04097 Eigenvalues --- 0.04883 0.05452 0.06007 0.06857 0.07226 Eigenvalues --- 0.07982 0.08737 0.09466 0.12115 0.12999 Eigenvalues --- 0.15625 0.15893 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16016 0.16048 0.16070 Eigenvalues --- 0.16311 0.17701 0.19459 0.21144 0.22044 Eigenvalues --- 0.22172 0.22989 0.23116 0.23491 0.23630 Eigenvalues --- 0.23877 0.24020 0.24475 0.24938 0.24960 Eigenvalues --- 0.25002 0.25107 0.25394 0.25782 0.26311 Eigenvalues --- 0.26548 0.26939 0.27382 0.31950 0.32885 Eigenvalues --- 0.34552 0.34642 0.35069 0.35162 0.35343 Eigenvalues --- 0.35514 0.35542 0.35577 0.35615 0.35698 Eigenvalues --- 0.35931 0.36062 0.36109 0.36831 0.37916 Eigenvalues --- 0.38948 0.40390 0.41045 0.41404 0.42187 Eigenvalues --- 0.42358 0.43552 0.43938 0.45095 0.45281 Eigenvalues --- 0.45498 0.46082 0.46419 0.46833 0.48148 Eigenvalues --- 0.48371 0.48781 0.49944 0.51175 0.51732 Eigenvalues --- 0.53026 0.53630 0.54226 0.54437 0.54898 Eigenvalues --- 0.60723 0.68001 1.30753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.86480738D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74667 -0.38078 -0.33974 -0.18835 0.10188 RFO-DIIS coefs: 0.05486 0.00546 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00180661 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37598 -0.00001 -0.00019 0.00004 -0.00015 3.37583 R2 3.17507 0.00004 0.00004 0.00006 0.00010 3.17517 R3 2.58797 0.00001 0.00001 0.00000 0.00002 2.58799 R4 2.64309 -0.00002 -0.00022 0.00004 -0.00018 2.64291 R5 1.82461 0.00000 -0.00001 0.00000 -0.00001 1.82460 R6 2.68142 -0.00005 -0.00025 0.00004 -0.00021 2.68122 R7 2.57695 -0.00002 -0.00002 -0.00002 -0.00004 2.57691 R8 2.49939 -0.00003 0.00007 -0.00005 0.00002 2.49940 R9 2.57470 -0.00003 0.00002 -0.00004 -0.00003 2.57467 R10 2.49535 0.00001 0.00001 0.00002 0.00002 2.49537 R11 2.55113 0.00002 -0.00005 0.00005 -0.00001 2.55112 R12 2.74052 -0.00001 0.00003 -0.00003 -0.00000 2.74052 R13 2.54776 0.00002 0.00002 0.00001 0.00003 2.54779 R14 2.51747 -0.00001 -0.00001 0.00003 0.00002 2.51749 R15 2.18469 -0.00002 -0.00002 0.00001 -0.00002 2.18467 R16 2.03992 -0.00000 0.00003 -0.00003 0.00001 2.03992 R17 2.03721 -0.00000 0.00004 -0.00003 0.00001 2.03722 R18 2.95286 -0.00000 0.00000 0.00001 0.00001 2.95287 R19 2.05166 -0.00001 0.00001 -0.00002 -0.00001 2.05165 R20 2.06036 0.00000 0.00001 -0.00001 0.00001 2.06037 R21 2.95785 0.00004 0.00006 0.00013 0.00019 2.95804 R22 2.81180 0.00002 -0.00017 0.00010 -0.00008 2.81173 R23 2.64689 0.00003 0.00007 0.00000 0.00007 2.64696 R24 2.64062 -0.00001 -0.00007 0.00003 -0.00004 2.64058 R25 2.61747 -0.00002 -0.00000 -0.00003 -0.00003 2.61744 R26 2.04353 -0.00000 0.00005 -0.00004 0.00002 2.04355 R27 2.62928 -0.00000 -0.00008 0.00005 -0.00003 2.62925 R28 2.63430 -0.00002 0.00002 -0.00004 -0.00003 2.63428 R29 2.05527 -0.00000 0.00005 -0.00004 0.00001 2.05528 R30 2.58494 0.00001 0.00020 -0.00007 0.00013 2.58507 R31 2.59902 0.00002 0.00005 0.00001 0.00006 2.59908 R32 2.04750 -0.00001 0.00003 -0.00004 -0.00000 2.04750 R33 2.67650 -0.00000 0.00005 -0.00005 0.00000 2.67650 R34 2.04016 -0.00000 0.00003 -0.00003 0.00000 2.04016 R35 2.78547 0.00001 -0.00008 0.00008 0.00000 2.78547 R36 2.65130 0.00001 -0.00001 0.00003 0.00002 2.65132 R37 2.65312 0.00001 -0.00003 0.00003 0.00000 2.65312 R38 2.62161 -0.00002 -0.00001 -0.00002 -0.00002 2.62158 R39 2.04491 0.00000 0.00005 -0.00003 0.00002 2.04493 R40 2.64941 0.00000 -0.00001 0.00001 -0.00000 2.64941 R41 2.04509 0.00001 0.00003 -0.00001 0.00002 2.04511 R42 2.65249 -0.00001 -0.00003 0.00001 -0.00002 2.65247 R43 2.70200 0.00000 0.00006 -0.00003 0.00002 2.70203 R44 2.61860 -0.00001 0.00003 -0.00003 0.00000 2.61861 R45 2.04550 0.00001 0.00003 -0.00001 0.00002 2.04552 R46 2.04394 -0.00000 0.00002 -0.00001 0.00000 2.04395 A1 1.55098 0.00001 -0.00005 0.00008 0.00003 1.55102 A2 1.92473 0.00001 0.00007 0.00006 0.00013 1.92486 A3 1.79585 -0.00002 0.00009 -0.00011 -0.00002 1.79583 A4 1.79286 -0.00003 0.00006 -0.00007 -0.00002 1.79285 A5 1.90873 0.00001 0.00002 -0.00002 0.00000 1.90873 A6 2.11765 -0.00001 0.00008 -0.00004 0.00004 2.11769 A7 2.25677 0.00001 -0.00010 0.00006 -0.00004 2.25673 A8 1.96714 0.00001 -0.00013 0.00012 -0.00001 1.96713 A9 2.00256 0.00003 -0.00010 0.00012 0.00002 2.00259 A10 2.15453 -0.00001 0.00003 -0.00004 -0.00001 2.15452 A11 2.12607 -0.00002 0.00006 -0.00008 -0.00002 2.12605 A12 1.92477 0.00001 -0.00007 0.00008 0.00001 1.92478 A13 2.21323 -0.00002 -0.00004 -0.00005 -0.00009 2.21314 A14 2.14518 0.00001 0.00011 -0.00003 0.00009 2.14526 A15 1.96582 0.00000 0.00000 0.00000 0.00001 1.96583 A16 1.87946 0.00000 0.00006 -0.00000 0.00005 1.87951 A17 1.89928 -0.00000 -0.00014 0.00006 -0.00008 1.89920 A18 1.92832 -0.00000 -0.00008 0.00007 -0.00001 1.92831 A19 1.88091 -0.00000 0.00008 -0.00010 -0.00002 1.88089 A20 1.90953 0.00000 0.00008 -0.00002 0.00005 1.90958 A21 1.82764 -0.00001 0.00004 0.00002 0.00006 1.82770 A22 1.96096 0.00000 -0.00007 0.00005 -0.00002 1.96094 A23 1.94606 0.00001 0.00025 -0.00016 0.00009 1.94614 A24 1.95227 0.00002 -0.00003 0.00009 0.00006 1.95233 A25 1.91330 0.00002 0.00008 0.00007 0.00015 1.91346 A26 1.86478 -0.00003 -0.00026 -0.00006 -0.00032 1.86446 A27 2.09697 -0.00001 -0.00000 -0.00004 -0.00004 2.09693 A28 2.14365 0.00000 -0.00011 0.00007 -0.00005 2.14360 A29 2.04210 0.00001 0.00012 -0.00002 0.00009 2.04219 A30 2.06864 -0.00002 -0.00013 0.00002 -0.00011 2.06852 A31 2.14582 0.00002 0.00019 -0.00002 0.00017 2.14599 A32 2.06779 0.00001 -0.00006 0.00000 -0.00006 2.06773 A33 2.05452 -0.00000 0.00003 -0.00002 0.00001 2.05453 A34 2.08441 -0.00002 -0.00012 0.00002 -0.00009 2.08432 A35 2.14378 0.00002 0.00009 -0.00001 0.00008 2.14386 A36 2.08180 -0.00000 0.00005 -0.00002 0.00003 2.08183 A37 2.06473 0.00001 0.00004 0.00002 0.00006 2.06480 A38 2.13608 -0.00001 -0.00009 -0.00000 -0.00009 2.13598 A39 2.04293 0.00000 -0.00007 0.00004 -0.00004 2.04289 A40 2.03093 0.00002 0.00000 0.00008 0.00008 2.03101 A41 2.06647 -0.00002 0.00005 -0.00008 -0.00003 2.06644 A42 2.18519 -0.00001 -0.00005 0.00000 -0.00005 2.18514 A43 2.23854 0.00000 0.00000 -0.00000 -0.00000 2.23854 A44 2.03723 -0.00000 0.00008 -0.00005 0.00003 2.03726 A45 2.00741 0.00000 -0.00008 0.00005 -0.00003 2.00738 A46 1.95934 -0.00001 0.00016 -0.00014 0.00002 1.95936 A47 2.19541 0.00001 -0.00006 0.00006 -0.00000 2.19541 A48 2.12735 0.00001 -0.00010 0.00007 -0.00002 2.12733 A49 1.95852 -0.00002 -0.00001 -0.00005 -0.00006 1.95846 A50 2.09658 0.00001 -0.00005 0.00006 0.00001 2.09659 A51 2.22807 0.00000 0.00006 -0.00001 0.00005 2.22812 A52 1.98874 0.00001 0.00002 -0.00001 0.00001 1.98875 A53 2.11212 0.00000 -0.00009 0.00006 -0.00003 2.11209 A54 2.18228 -0.00001 0.00007 -0.00005 0.00002 2.18230 A55 2.11844 0.00001 -0.00003 0.00005 0.00002 2.11846 A56 2.08553 -0.00000 0.00003 -0.00002 0.00001 2.08554 A57 2.07922 -0.00001 0.00000 -0.00003 -0.00003 2.07919 A58 2.10568 0.00001 -0.00001 0.00003 0.00002 2.10570 A59 2.11072 -0.00000 -0.00002 0.00001 -0.00001 2.11071 A60 2.06676 -0.00000 0.00003 -0.00004 -0.00001 2.06675 A61 2.08997 0.00000 0.00003 -0.00001 0.00001 2.08998 A62 2.09734 -0.00000 0.00000 0.00001 0.00001 2.09735 A63 2.09588 -0.00000 -0.00003 0.00001 -0.00002 2.09586 A64 2.09561 -0.00001 -0.00003 0.00000 -0.00003 2.09559 A65 2.09343 0.00000 0.00003 -0.00001 0.00003 2.09345 A66 2.09414 0.00000 -0.00000 0.00000 -0.00000 2.09414 A67 2.09009 0.00001 0.00002 0.00000 0.00003 2.09012 A68 2.09466 -0.00000 -0.00004 0.00001 -0.00002 2.09463 A69 2.09844 -0.00000 0.00002 -0.00002 -0.00000 2.09843 A70 2.10580 0.00000 -0.00001 0.00001 0.00000 2.10580 A71 2.08477 -0.00000 0.00000 -0.00001 -0.00001 2.08476 A72 2.09262 0.00000 0.00001 -0.00000 0.00001 2.09263 A73 3.14224 -0.00001 0.00015 -0.00016 -0.00002 3.14222 A74 3.14172 -0.00001 0.00023 -0.00020 0.00003 3.14174 D1 -0.00800 0.00000 0.00004 0.00010 0.00014 -0.00786 D2 3.08422 -0.00000 0.00009 -0.00004 0.00005 3.08427 D3 0.00252 -0.00000 0.00004 -0.00015 -0.00011 0.00241 D4 3.13749 0.00000 0.00006 0.00004 0.00010 3.13759 D5 -2.80953 -0.00000 0.00072 -0.00022 0.00050 -2.80903 D6 -0.68696 0.00001 0.00067 -0.00007 0.00060 -0.68636 D7 1.40599 -0.00002 0.00047 -0.00023 0.00024 1.40623 D8 0.00218 -0.00000 0.00002 -0.00009 -0.00007 0.00211 D9 3.13617 0.00000 -0.00009 0.00013 0.00004 3.13621 D10 -0.00234 -0.00000 0.00001 -0.00004 -0.00003 -0.00237 D11 -3.14090 0.00000 -0.00010 0.00010 0.00000 -3.14090 D12 -0.00045 -0.00000 0.00005 -0.00020 -0.00015 -0.00060 D13 -3.13371 -0.00000 0.00012 -0.00021 -0.00009 -3.13380 D14 -0.00109 0.00000 -0.00005 0.00018 0.00014 -0.00096 D15 -3.13522 0.00000 0.00006 -0.00003 0.00003 -3.13519 D16 0.00186 0.00000 -0.00004 0.00016 0.00012 0.00198 D17 3.14055 0.00000 0.00007 0.00002 0.00009 3.14064 D18 3.13425 0.00000 -0.00011 0.00016 0.00005 3.13430 D19 -0.01023 0.00000 -0.00001 0.00002 0.00001 -0.01022 D20 1.75821 0.00000 -0.00061 0.00009 -0.00051 1.75769 D21 -0.37226 0.00000 -0.00055 0.00001 -0.00054 -0.37280 D22 -2.44046 -0.00000 -0.00060 0.00000 -0.00059 -2.44106 D23 -1.37323 0.00000 -0.00052 0.00009 -0.00043 -1.37366 D24 2.77949 0.00000 -0.00046 0.00000 -0.00046 2.77903 D25 0.71128 -0.00000 -0.00051 0.00000 -0.00051 0.71077 D26 0.01156 -0.00000 -0.00012 -0.00001 -0.00013 0.01143 D27 -3.08286 0.00000 -0.00016 0.00012 -0.00004 -3.08290 D28 -0.00979 -0.00000 0.00015 -0.00011 0.00005 -0.00975 D29 3.14155 0.00000 -0.00004 0.00005 0.00001 3.14156 D30 1.14287 -0.00000 -0.00018 0.00007 -0.00010 1.14277 D31 -0.98540 -0.00001 -0.00011 -0.00005 -0.00015 -0.98555 D32 -3.05058 0.00001 0.00018 -0.00007 0.00011 -3.05047 D33 -3.03769 -0.00000 -0.00016 0.00012 -0.00004 -3.03773 D34 1.11722 -0.00000 -0.00009 0.00000 -0.00009 1.11713 D35 -0.94796 0.00001 0.00020 -0.00002 0.00018 -0.94778 D36 -0.95227 -0.00000 -0.00006 0.00007 0.00001 -0.95226 D37 -3.08055 -0.00000 0.00001 -0.00005 -0.00004 -3.08059 D38 1.13746 0.00001 0.00029 -0.00007 0.00022 1.13768 D39 -0.02525 -0.00000 0.00027 -0.00006 0.00021 -0.02503 D40 -3.13303 -0.00000 0.00018 -0.00006 0.00012 -3.13291 D41 2.02456 -0.00001 0.00026 0.00006 0.00032 2.02488 D42 -1.08322 -0.00001 0.00017 0.00006 0.00022 -1.08300 D43 -2.16478 0.00001 0.00018 0.00016 0.00033 -2.16444 D44 1.01062 0.00000 0.00008 0.00015 0.00024 1.01086 D45 0.10650 -0.00000 -0.00096 -0.00004 -0.00101 0.10549 D46 -3.03968 0.00000 -0.00085 0.00012 -0.00074 -3.04042 D47 -1.90915 -0.00000 -0.00121 -0.00002 -0.00122 -1.91037 D48 1.22786 0.00000 -0.00110 0.00014 -0.00095 1.22691 D49 2.25532 -0.00001 -0.00106 -0.00013 -0.00119 2.25413 D50 -0.89086 -0.00001 -0.00095 0.00003 -0.00092 -0.89178 D51 -3.12468 0.00000 -0.00005 0.00004 -0.00001 -3.12469 D52 -0.03029 -0.00000 -0.00020 0.00000 -0.00020 -0.03049 D53 -0.01498 0.00000 0.00004 0.00004 0.00008 -0.01490 D54 3.07941 -0.00000 -0.00012 0.00001 -0.00011 3.07930 D55 0.05333 -0.00000 0.00001 -0.00002 -0.00000 0.05333 D56 -3.12604 -0.00001 0.00013 -0.00008 0.00005 -3.12599 D57 -3.05544 -0.00000 -0.00008 -0.00002 -0.00009 -3.05554 D58 0.04836 -0.00001 0.00004 -0.00008 -0.00004 0.04832 D59 3.13697 0.00001 -0.00035 0.00038 0.00003 3.13700 D60 -0.03821 0.00000 -0.00005 -0.00003 -0.00008 -0.03829 D61 0.04043 0.00001 -0.00021 0.00041 0.00020 0.04064 D62 -3.13474 0.00000 0.00009 0.00001 0.00010 -3.13464 D63 -3.11444 -0.00001 0.00029 -0.00037 -0.00009 -3.11453 D64 0.06262 -0.00000 0.00038 -0.00035 0.00003 0.06264 D65 0.06128 -0.00000 -0.00002 0.00004 0.00002 0.06131 D66 -3.04484 0.00000 0.00008 0.00006 0.00013 -3.04471 D67 -0.02840 0.00000 0.00010 -0.00007 0.00003 -0.02837 D68 3.07621 -0.00000 0.00000 -0.00009 -0.00009 3.07613 D69 3.07690 0.00000 0.00001 0.00003 0.00004 3.07694 D70 -0.02621 0.00000 -0.00011 0.00010 -0.00001 -0.02622 D71 0.05682 0.00001 0.00034 0.00029 0.00063 0.05746 D72 -3.13859 0.00001 0.00039 0.00014 0.00053 -3.13806 D73 -3.08025 0.00001 0.00023 0.00014 0.00037 -3.07988 D74 0.00752 0.00001 0.00029 -0.00002 0.00027 0.00779 D75 0.00349 0.00000 -0.00012 0.00018 0.00006 0.00356 D76 3.13488 0.00000 0.00009 0.00002 0.00011 3.13499 D77 -3.13086 -0.00000 -0.00014 -0.00003 -0.00017 -3.13103 D78 0.00053 -0.00000 0.00006 -0.00019 -0.00012 0.00040 D79 -3.03422 -0.00001 -0.00152 -0.00027 -0.00178 -3.03600 D80 0.10576 -0.00001 -0.00142 -0.00029 -0.00171 0.10405 D81 0.11825 -0.00001 -0.00173 -0.00009 -0.00183 0.11643 D82 -3.02495 -0.00001 -0.00164 -0.00012 -0.00176 -3.02670 D83 3.14134 0.00000 0.00010 0.00000 0.00010 3.14144 D84 0.00723 0.00000 0.00000 0.00002 0.00002 0.00726 D85 0.00135 0.00000 0.00001 0.00003 0.00004 0.00138 D86 -3.13276 0.00000 -0.00010 0.00005 -0.00005 -3.13281 D87 3.14059 -0.00000 -0.00008 -0.00001 -0.00009 3.14050 D88 0.00172 -0.00000 -0.00010 -0.00000 -0.00011 0.00161 D89 -0.00257 -0.00000 0.00002 -0.00004 -0.00002 -0.00259 D90 -3.14144 -0.00000 -0.00001 -0.00003 -0.00004 -3.14148 D91 0.00046 -0.00000 -0.00001 0.00001 -0.00001 0.00045 D92 -3.13926 -0.00000 -0.00003 -0.00001 -0.00004 -3.13930 D93 3.13475 -0.00000 0.00009 -0.00001 0.00007 3.13482 D94 -0.00497 -0.00000 0.00007 -0.00003 0.00004 -0.00493 D95 -0.00108 -0.00000 -0.00001 -0.00003 -0.00004 -0.00112 D96 3.14071 -0.00000 -0.00005 -0.00001 -0.00006 3.14065 D97 3.13864 -0.00000 0.00001 -0.00002 -0.00000 3.13864 D98 -0.00275 0.00000 -0.00003 0.00001 -0.00003 -0.00278 D99 -0.00013 0.00000 0.00003 0.00002 0.00005 -0.00008 D100 3.14118 0.00000 0.00003 0.00003 0.00006 3.14124 D101 3.14126 0.00000 0.00008 -0.00000 0.00007 3.14134 D102 -0.00062 0.00000 0.00007 0.00001 0.00008 -0.00053 D103 0.00197 0.00000 -0.00004 0.00001 -0.00002 0.00194 D104 3.14082 0.00000 -0.00001 0.00001 -0.00000 3.14082 D105 -3.13934 -0.00000 -0.00003 0.00000 -0.00003 -3.13937 D106 -0.00048 0.00000 -0.00000 -0.00001 -0.00001 -0.00049 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009997 0.001800 NO RMS Displacement 0.001807 0.001200 NO Predicted change in Energy=-9.215723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107083 5.349254 7.709380 2 9 0 -0.407114 7.459377 1.412195 3 9 0 2.915510 10.178138 4.788389 4 8 0 2.659060 5.925333 5.019986 5 1 0 1.726240 5.725287 4.871374 6 7 0 5.324570 6.030576 1.703890 7 7 0 4.962745 8.102763 2.531845 8 7 0 4.771572 7.162452 3.499090 9 7 0 1.853041 7.736314 8.744455 10 7 0 -0.004323 9.118460 16.001101 11 6 0 5.290518 7.375234 1.479718 12 6 0 4.991787 5.935668 2.980444 13 6 0 4.380476 7.533944 4.845262 14 6 0 2.853658 7.328109 5.106312 15 6 0 1.975111 8.115447 4.077476 16 6 0 1.143565 7.423425 3.187736 17 6 0 0.396049 8.152837 2.277980 18 6 0 0.402064 9.543632 2.239576 19 6 0 1.244821 10.245782 3.099796 20 6 0 2.002710 9.508168 3.967459 21 6 0 2.503173 7.845330 6.456680 22 6 0 2.151645 7.130251 7.577728 23 6 0 1.701518 5.512659 9.331716 24 6 0 1.608195 6.869746 9.726219 25 6 0 1.262514 7.335196 11.081418 26 6 0 1.126060 6.436254 12.149943 27 6 0 0.800402 6.890985 13.419478 28 6 0 0.604871 8.261918 13.638423 29 6 0 0.739725 9.169933 12.576590 30 6 0 1.066667 8.706118 11.312403 31 6 0 0.267962 8.735146 14.944954 32 1 0 5.517978 7.825207 0.525221 33 1 0 4.901698 5.030354 3.558792 34 1 0 1.090902 6.343955 3.150420 35 1 0 -0.281308 10.043634 1.557012 36 1 0 2.527637 8.920542 6.588107 37 1 0 1.539343 4.636050 9.940656 38 1 0 1.278407 5.374534 12.006607 39 1 0 0.699182 6.190953 14.238578 40 1 0 0.588240 10.228159 12.746554 41 1 0 1.170467 9.403691 10.492345 42 1 0 4.654375 8.574047 4.993172 43 1 0 4.926203 6.911139 5.554521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.101292 0.000000 3 F 5.701216 5.461702 0.000000 4 O 2.805243 4.977034 4.266820 0.000000 5 H 2.888031 4.418618 4.609679 0.965535 0.000000 6 N 6.847068 5.914284 5.702628 4.255880 4.803555 7 N 6.522537 5.522947 3.686508 4.029766 4.647662 8 N 5.302238 5.591250 3.768504 2.882064 3.636297 9 N 2.614186 7.677697 4.768836 4.219122 4.365898 10 N 9.349737 14.688464 11.635001 11.742000 11.763473 11 C 7.283374 5.698653 4.944111 4.643304 5.189387 12 C 5.570299 5.824879 5.057484 3.098621 3.779375 13 C 4.259619 5.891734 3.023429 2.362506 3.211993 14 C 3.353983 4.929134 2.868373 1.418838 1.973653 15 C 4.567271 3.634439 2.375804 2.480466 2.530825 16 C 5.067131 2.357635 3.645589 2.810364 2.461264 17 C 6.347269 1.369505 4.092882 4.195425 3.793165 18 C 7.100610 2.383998 3.635445 5.090855 4.822817 19 C 6.779952 3.652526 2.376368 4.934925 4.879050 20 C 5.595483 4.066223 1.398568 3.791479 3.899191 21 C 2.820734 5.836571 2.897449 2.403077 2.758877 22 C 1.786412 6.683515 4.201609 2.872515 3.078839 23 C 1.680226 8.423471 6.624371 4.436012 4.465476 24 C 2.574572 8.575088 6.085778 4.913742 4.989312 25 C 4.003486 9.813101 7.100488 6.378010 6.432067 26 C 4.675743 10.894799 8.449634 7.310774 7.337797 27 C 6.057192 12.081226 9.474955 8.656707 8.676757 28 C 6.774496 12.294261 9.345269 9.162793 9.195277 29 C 6.336954 11.352751 8.149024 8.444734 8.497597 30 C 5.033167 10.086651 6.938864 7.061374 7.127920 31 C 8.197570 13.609515 10.594694 10.588550 10.614275 32 H 8.329267 6.002272 5.521207 5.655603 6.138078 33 H 5.013876 6.220250 5.653011 2.822321 3.505615 34 H 4.775581 2.551401 4.551165 2.475811 1.935998 35 H 8.098966 2.591367 4.547476 6.131750 5.802014 36 H 3.766725 6.126813 2.229569 3.383424 3.714710 37 H 2.410307 9.192090 7.691192 5.208551 5.188351 38 H 4.376471 10.928363 8.823684 7.143000 7.157872 39 H 6.732092 12.936340 10.493609 9.428367 9.434839 40 H 7.175215 11.710021 8.291627 9.083086 9.142721 41 H 5.006056 9.419037 6.014986 6.652939 6.740538 42 H 4.926030 6.299568 2.374593 3.316276 4.087083 43 H 3.876898 6.775227 3.911921 2.529324 3.480330 6 7 8 9 10 6 N 0.000000 7 N 2.260616 0.000000 8 N 2.193101 1.362459 0.000000 9 N 8.033094 6.957087 6.030008 0.000000 10 N 15.567349 14.391812 13.525362 7.617023 0.000000 11 C 1.363640 1.320494 2.095815 8.045062 15.554572 12 C 1.322627 2.213230 1.349995 6.805723 14.304851 13 C 3.608275 2.452446 1.450222 4.651084 12.090901 14 C 4.400622 3.417048 2.507788 3.795253 11.404816 15 C 4.604288 3.363791 3.010469 4.683945 12.128356 16 C 4.650014 3.934187 3.650682 5.610559 12.975866 17 C 5.396655 4.574021 4.649427 6.641657 13.762876 18 C 6.071210 4.791799 5.133127 6.905446 13.774088 19 C 6.029997 4.328748 4.701525 6.207216 13.010567 20 C 5.315275 3.577423 3.659010 5.097211 12.206088 21 C 5.817441 4.638975 3.789366 2.380855 9.950094 22 C 6.765997 5.857388 4.847716 1.348231 8.919326 23 C 8.460406 7.973863 6.794599 2.304881 7.771254 24 C 8.881070 8.033203 6.990691 1.332197 6.857920 25 C 10.302444 9.347516 8.356735 2.443566 5.384068 26 C 11.265527 10.488337 9.415646 3.716989 4.827360 27 C 12.588225 11.718962 10.689153 4.866054 3.503428 28 C 13.026416 11.931993 11.017091 5.077905 2.585929 29 C 12.210322 10.948500 10.133449 4.240282 3.504787 30 C 10.844897 9.625054 8.783911 2.855392 4.827104 31 C 14.429475 13.286315 12.400148 6.477371 1.156077 32 H 2.155775 2.100444 3.136919 8.999748 16.482450 33 H 2.149402 3.240069 2.136899 6.596031 13.985446 34 H 4.484930 4.297349 3.786665 5.814873 13.192323 35 H 6.895801 5.676035 6.132248 7.844648 14.476338 36 H 6.326951 4.801226 4.203350 2.550943 9.749587 37 H 9.171530 8.867257 7.637001 3.337805 7.694407 38 H 11.088183 10.525620 9.368922 4.068150 5.623021 39 H 13.361824 12.604784 11.526698 5.822793 3.488798 40 H 12.727645 11.313438 10.602567 4.881169 3.489217 41 H 10.289384 8.913099 8.179042 2.510214 5.639847 42 H 4.211624 2.524941 2.058791 4.756195 11.965548 43 H 3.970068 3.249288 2.076503 4.505654 11.760671 11 12 13 14 15 11 C 0.000000 12 C 2.100897 0.000000 13 C 3.490021 2.530955 0.000000 14 C 4.369519 3.321115 1.562591 0.000000 15 C 4.276469 3.880109 2.591028 1.565327 0.000000 16 C 4.485183 4.131005 3.638296 2.571855 1.400713 17 C 5.019732 5.150737 4.780128 3.836597 2.394372 18 C 5.401511 5.884883 5.162966 4.374589 2.809282 19 C 5.218464 5.712362 4.498116 3.889380 2.455098 20 C 4.641976 4.761464 3.212767 2.602644 1.397332 21 C 5.723672 4.682331 2.493571 1.487901 2.452025 22 C 6.862818 5.534298 3.549229 2.576794 3.640542 23 C 8.831986 7.165435 5.602739 4.741026 5.869958 24 C 9.045429 7.604385 5.652472 4.806746 5.796093 25 C 10.412447 9.027288 6.975014 6.183338 7.083205 26 C 11.492523 9.963641 8.071835 7.307033 8.288867 27 C 12.765324 11.289542 9.313835 8.574128 9.494855 28 C 13.060459 11.757933 9.597126 8.872765 9.659748 29 C 12.127292 10.983010 8.700860 7.979102 8.652922 30 C 10.783963 9.617874 7.360655 6.603621 7.315623 31 C 14.435650 13.164387 10.970845 10.269588 11.018188 32 H 1.079481 3.142508 4.476774 5.322792 5.025402 33 H 3.157877 1.078052 2.862629 3.445137 4.283893 34 H 4.635898 3.925874 3.887141 2.810940 2.186193 35 H 6.178315 6.834257 6.232444 5.458902 3.893850 36 H 6.009752 5.291194 2.897098 2.199511 2.693833 37 H 9.652041 7.877367 6.514051 5.687309 6.831762 38 H 11.441818 9.776281 8.097576 7.342475 8.418380 39 H 13.611443 12.051439 10.177914 9.451622 10.420157 40 H 12.537631 11.540953 9.168984 8.480312 9.029943 41 H 10.115182 9.113634 6.759413 6.012530 6.592236 42 H 3.766456 3.335561 1.085685 2.192657 2.868321 43 H 4.117296 2.753491 1.090299 2.161064 3.512971 16 17 18 19 20 16 C 0.000000 17 C 1.385091 0.000000 18 C 2.438054 1.391338 0.000000 19 C 2.825541 2.403376 1.394000 0.000000 20 C 2.385843 2.696779 2.355612 1.367958 0.000000 21 C 3.565464 4.689996 5.008279 4.314428 3.035081 22 C 4.513780 5.675837 6.114026 5.529985 4.325589 23 C 6.458392 7.643951 8.260495 7.838868 6.695526 24 C 6.578312 7.654533 8.040786 7.445746 6.346671 25 C 7.895071 8.883682 9.154001 8.495770 7.475166 26 C 9.016428 10.046653 10.411309 9.819968 8.783975 27 C 10.251332 11.220016 11.497193 10.860387 9.881086 28 C 10.498101 11.362886 11.472474 10.742807 9.850616 29 C 9.558449 10.354417 10.349277 9.551031 8.707851 30 C 8.225657 9.076158 9.135608 8.357584 7.447662 31 C 11.862524 12.680998 12.731782 11.980986 11.140571 32 H 5.136721 5.423436 5.662559 5.545042 5.199853 33 H 4.470798 5.629498 6.508204 6.386244 5.349949 34 H 1.081399 2.125095 3.397362 3.905191 3.392815 35 H 3.399267 2.133945 1.087608 2.179477 3.363587 36 H 3.964787 4.869316 4.880167 3.945908 2.736540 37 H 7.316285 8.508320 9.202413 8.851734 7.722132 38 H 9.054757 10.155969 10.655715 10.151919 9.068597 39 H 11.128233 12.124223 12.462134 11.866415 10.871936 40 H 9.977270 10.674031 10.530899 9.669092 8.921414 41 H 7.568321 8.345068 8.289646 7.440727 6.578578 42 H 4.112093 5.067841 5.157958 4.243186 2.992657 43 H 4.491376 5.727113 6.195701 5.540586 4.220206 21 22 23 24 25 21 C 0.000000 22 C 1.375376 0.000000 23 C 3.788118 2.428105 0.000000 24 C 3.527412 2.231415 1.416343 0.000000 25 C 4.815358 3.620552 2.564336 1.474009 0.000000 26 C 6.024548 4.736941 3.021024 2.508946 1.403019 27 C 7.231236 6.000762 4.406993 3.780628 2.424335 28 C 7.440063 6.356509 5.225781 4.272019 2.798139 29 C 6.505199 5.580541 4.982961 3.764268 2.423862 30 C 5.136395 4.196228 3.811081 2.486261 1.403972 31 C 8.822627 7.771741 6.629325 5.701854 4.227991 32 H 6.653695 7.845574 9.872568 10.042792 11.392207 33 H 4.698379 5.303226 6.618189 7.229639 8.668671 34 H 3.896151 4.620010 6.266764 6.617037 7.994544 35 H 6.049184 7.117309 9.214519 8.965474 10.021643 36 H 1.083491 2.079871 4.452362 3.859907 4.929878 37 H 4.833894 3.489897 1.079607 2.245022 2.943359 38 H 6.197304 4.843558 2.711667 2.746742 2.168046 39 H 8.157774 6.881776 5.053914 4.652789 3.405040 40 H 6.993379 6.225594 5.927600 4.630515 3.405372 41 H 4.526719 3.824426 4.095022 2.683176 2.152708 42 H 2.701953 3.876614 6.075724 5.880951 7.078574 43 H 2.749123 3.440865 5.159607 5.330474 6.644474 26 27 28 29 30 26 C 0.000000 27 C 1.387282 0.000000 28 C 2.412521 1.402008 0.000000 29 C 2.793614 2.430586 1.403626 0.000000 30 C 2.420182 2.793809 2.412662 1.385707 0.000000 31 C 3.719317 2.451836 1.429852 2.453721 3.719435 32 H 12.504092 13.761910 14.010190 13.033629 11.702713 33 H 9.488934 10.840466 11.423865 10.760056 9.398787 34 H 9.000065 10.287721 10.673004 9.846936 8.496963 35 H 11.278478 12.321827 12.244196 11.101214 9.938493 36 H 6.250610 7.332808 7.337423 6.254658 4.949685 37 H 2.879669 4.211054 5.262475 5.305057 4.320945 38 H 1.082131 2.127045 3.384296 3.875579 3.409722 39 H 2.145878 1.082226 2.158234 3.411476 3.876029 40 H 3.876046 3.410949 2.159123 1.082441 2.145295 41 H 3.399307 3.875404 3.394312 2.141088 1.081610 42 H 8.260662 9.417454 9.551768 8.554986 7.267859 43 H 7.626677 8.881453 9.265419 8.481639 7.160390 31 32 33 34 35 31 C 0.000000 32 H 15.372682 0.000000 33 H 12.839068 4.170559 0.000000 34 H 12.062589 5.355817 4.051478 0.000000 35 H 13.462943 6.294262 7.483558 4.255530 0.000000 36 H 8.658949 6.848393 5.472338 4.529979 5.870556 37 H 6.592572 10.707505 7.224201 7.016077 10.141115 38 H 4.576964 12.482067 9.198493 8.911060 11.551071 39 H 2.675414 14.626952 11.535421 11.096130 13.290095 40 H 2.676683 13.395427 11.403423 10.364627 11.224795 41 H 4.592080 10.987995 9.006793 7.954381 9.075096 42 H 10.876789 4.611850 3.830976 4.589922 6.190948 43 H 10.639852 5.145831 2.742423 4.561900 7.273979 36 37 38 39 40 36 H 0.000000 37 H 5.529302 0.000000 38 H 6.595065 2.209434 0.000000 39 H 8.326080 4.647120 2.446168 0.000000 40 H 6.587684 6.328455 4.957977 4.305517 0.000000 41 H 4.161540 4.813610 4.305665 4.957626 2.469857 42 H 2.680837 7.049031 8.415599 10.334419 8.909796 43 H 3.295318 5.990411 7.569477 9.685000 9.030276 41 42 43 41 H 0.000000 42 H 6.562532 0.000000 43 H 6.685842 1.776026 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): 0.3067479 0.0580233 0.0547952 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 2788.5541850121 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.46D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.001832 -0.001062 0.000651 Rot= 1.000000 0.000018 -0.000005 -0.000070 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3300 1818. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3017 865. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -1755.13271560 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001496 -0.000004968 -0.000006214 2 9 -0.000011011 0.000000519 0.000001584 3 9 0.000007503 0.000015547 0.000004167 4 8 0.000001749 0.000011442 -0.000011989 5 1 -0.000001955 -0.000001259 0.000004462 6 7 -0.000001967 -0.000006414 0.000011929 7 7 0.000006458 0.000026849 0.000017983 8 7 -0.000018445 0.000009824 -0.000002487 9 7 -0.000011144 -0.000016917 0.000007866 10 7 -0.000005485 -0.000006592 0.000002838 11 6 -0.000012417 -0.000030232 0.000017363 12 6 0.000014347 -0.000004530 -0.000035143 13 6 0.000001109 0.000004928 -0.000018932 14 6 0.000053142 -0.000036636 -0.000017847 15 6 -0.000020657 0.000033129 -0.000004080 16 6 -0.000020522 -0.000010603 -0.000009761 17 6 0.000022514 -0.000010302 0.000014124 18 6 -0.000000406 0.000030662 -0.000000722 19 6 0.000007734 -0.000018840 -0.000001490 20 6 -0.000026590 -0.000005448 -0.000003327 21 6 -0.000015588 0.000026974 0.000028906 22 6 -0.000003412 0.000011166 -0.000017152 23 6 -0.000005543 -0.000000485 0.000027846 24 6 0.000010089 0.000001272 -0.000032098 25 6 -0.000001194 -0.000017968 0.000005253 26 6 -0.000005458 0.000000486 0.000011856 27 6 0.000003580 -0.000015021 -0.000007298 28 6 -0.000008028 0.000002816 0.000011888 29 6 0.000002525 -0.000004698 -0.000007539 30 6 0.000001434 0.000014322 0.000013294 31 6 0.000019164 0.000000708 -0.000008437 32 1 -0.000004021 0.000002809 0.000006150 33 1 -0.000001238 0.000001769 -0.000007877 34 1 0.000004784 0.000009155 -0.000001673 35 1 0.000008137 0.000002124 0.000007886 36 1 0.000005508 -0.000007580 -0.000004131 37 1 0.000003084 0.000005711 -0.000000537 38 1 -0.000000051 0.000002141 0.000002204 39 1 0.000000730 -0.000001894 -0.000002042 40 1 0.000003419 -0.000002690 0.000000163 41 1 0.000002491 -0.000003808 0.000002278 42 1 -0.000000649 -0.000005530 -0.000000447 43 1 -0.000005218 -0.000001938 0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053142 RMS 0.000013243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033215 RMS 0.000007761 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= -9.29D-08 DEPred=-9.22D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.83D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00404 0.00704 0.00908 0.01068 Eigenvalues --- 0.01117 0.01464 0.01511 0.01624 0.01715 Eigenvalues --- 0.01758 0.01781 0.01963 0.02045 0.02051 Eigenvalues --- 0.02077 0.02113 0.02117 0.02135 0.02144 Eigenvalues --- 0.02156 0.02157 0.02187 0.02189 0.02192 Eigenvalues --- 0.02276 0.02285 0.02322 0.02387 0.02442 Eigenvalues --- 0.02466 0.02500 0.02609 0.03536 0.04108 Eigenvalues --- 0.04898 0.05463 0.06135 0.06793 0.07194 Eigenvalues --- 0.07869 0.08677 0.09452 0.12091 0.13094 Eigenvalues --- 0.15737 0.15853 0.15941 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16021 0.16065 0.16081 Eigenvalues --- 0.16324 0.17678 0.18809 0.21615 0.22044 Eigenvalues --- 0.22176 0.23010 0.23132 0.23365 0.23659 Eigenvalues --- 0.23878 0.23979 0.24516 0.24894 0.24966 Eigenvalues --- 0.25035 0.25112 0.25435 0.25776 0.26357 Eigenvalues --- 0.26712 0.27375 0.27613 0.31859 0.33176 Eigenvalues --- 0.34086 0.34623 0.35128 0.35155 0.35318 Eigenvalues --- 0.35435 0.35530 0.35545 0.35627 0.35699 Eigenvalues --- 0.35934 0.36071 0.36102 0.36761 0.37505 Eigenvalues --- 0.39028 0.40518 0.41216 0.41403 0.42197 Eigenvalues --- 0.42264 0.43601 0.44183 0.45073 0.45406 Eigenvalues --- 0.45625 0.46046 0.46416 0.47117 0.48165 Eigenvalues --- 0.48400 0.48773 0.50543 0.50910 0.52218 Eigenvalues --- 0.52979 0.54098 0.54222 0.54591 0.55806 Eigenvalues --- 0.60359 0.65073 1.31037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.02396819D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.71039 -0.65646 -0.04875 -0.00517 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142534 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37583 0.00001 -0.00012 0.00006 -0.00006 3.37577 R2 3.17517 0.00002 0.00007 0.00001 0.00009 3.17525 R3 2.58799 0.00001 0.00001 0.00001 0.00002 2.58801 R4 2.64291 0.00001 -0.00014 0.00005 -0.00010 2.64281 R5 1.82460 0.00000 -0.00001 0.00000 -0.00001 1.82459 R6 2.68122 -0.00001 -0.00015 0.00002 -0.00013 2.68108 R7 2.57691 -0.00001 -0.00003 -0.00000 -0.00003 2.57688 R8 2.49940 -0.00003 0.00001 -0.00003 -0.00002 2.49938 R9 2.57467 -0.00002 -0.00002 -0.00000 -0.00002 2.57465 R10 2.49537 0.00001 0.00002 0.00000 0.00002 2.49539 R11 2.55112 0.00002 -0.00001 0.00002 0.00002 2.55114 R12 2.74052 -0.00001 0.00000 -0.00003 -0.00003 2.74050 R13 2.54779 0.00000 0.00002 -0.00001 0.00001 2.54780 R14 2.51749 -0.00001 0.00002 -0.00002 -0.00000 2.51749 R15 2.18467 0.00000 -0.00001 0.00001 -0.00001 2.18466 R16 2.03992 -0.00001 0.00001 -0.00001 -0.00000 2.03992 R17 2.03722 -0.00000 0.00001 -0.00001 -0.00000 2.03722 R18 2.95287 -0.00001 0.00001 -0.00006 -0.00005 2.95282 R19 2.05165 -0.00001 -0.00001 -0.00001 -0.00002 2.05163 R20 2.06037 -0.00000 0.00001 -0.00000 0.00001 2.06037 R21 2.95804 0.00003 0.00014 0.00003 0.00017 2.95821 R22 2.81173 0.00003 -0.00006 0.00009 0.00002 2.81175 R23 2.64696 0.00001 0.00005 -0.00000 0.00005 2.64702 R24 2.64058 -0.00000 -0.00003 -0.00000 -0.00004 2.64054 R25 2.61744 -0.00001 -0.00002 -0.00002 -0.00004 2.61741 R26 2.04355 -0.00001 0.00001 -0.00002 -0.00000 2.04354 R27 2.62925 0.00001 -0.00003 0.00004 0.00001 2.62926 R28 2.63428 -0.00002 -0.00002 -0.00002 -0.00004 2.63424 R29 2.05528 -0.00001 0.00001 -0.00002 -0.00001 2.05527 R30 2.58507 -0.00002 0.00010 -0.00005 0.00005 2.58512 R31 2.59908 0.00001 0.00005 -0.00000 0.00005 2.59913 R32 2.04750 -0.00001 0.00000 -0.00001 -0.00001 2.04749 R33 2.67650 -0.00001 0.00000 -0.00003 -0.00003 2.67647 R34 2.04016 -0.00001 0.00000 -0.00001 -0.00001 2.04015 R35 2.78547 0.00002 -0.00000 0.00003 0.00003 2.78550 R36 2.65132 0.00001 0.00001 0.00000 0.00002 2.65134 R37 2.65312 0.00001 -0.00000 0.00001 0.00001 2.65313 R38 2.62158 -0.00001 -0.00002 -0.00001 -0.00002 2.62156 R39 2.04493 -0.00000 0.00002 -0.00001 0.00000 2.04493 R40 2.64941 0.00001 -0.00000 0.00001 0.00001 2.64942 R41 2.04511 -0.00000 0.00002 -0.00001 0.00001 2.04512 R42 2.65247 0.00000 -0.00002 0.00001 -0.00001 2.65246 R43 2.70203 -0.00001 0.00002 -0.00002 -0.00000 2.70202 R44 2.61861 -0.00001 0.00000 -0.00001 -0.00001 2.61860 R45 2.04552 -0.00000 0.00001 -0.00001 0.00001 2.04552 R46 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04394 A1 1.55102 0.00000 0.00002 -0.00000 0.00002 1.55104 A2 1.92486 0.00000 0.00009 -0.00001 0.00008 1.92494 A3 1.79583 -0.00001 -0.00001 -0.00000 -0.00002 1.79581 A4 1.79285 -0.00002 -0.00001 -0.00003 -0.00004 1.79280 A5 1.90873 0.00001 0.00000 0.00002 0.00002 1.90875 A6 2.11769 -0.00002 0.00003 -0.00005 -0.00002 2.11767 A7 2.25673 0.00001 -0.00004 0.00004 0.00000 2.25673 A8 1.96713 0.00001 -0.00001 0.00002 0.00001 1.96714 A9 2.00259 0.00002 0.00001 0.00003 0.00004 2.00263 A10 2.15452 -0.00001 -0.00001 0.00001 0.00000 2.15452 A11 2.12605 -0.00002 -0.00001 -0.00004 -0.00005 2.12600 A12 1.92478 0.00001 0.00000 -0.00001 -0.00000 1.92478 A13 2.21314 -0.00001 -0.00007 0.00001 -0.00006 2.21308 A14 2.14526 0.00000 0.00007 -0.00000 0.00006 2.14533 A15 1.96583 -0.00000 0.00001 -0.00000 0.00000 1.96583 A16 1.87951 -0.00000 0.00004 -0.00001 0.00004 1.87955 A17 1.89920 0.00000 -0.00007 0.00004 -0.00002 1.89918 A18 1.92831 0.00000 -0.00001 0.00002 0.00001 1.92832 A19 1.88089 -0.00000 -0.00002 -0.00004 -0.00006 1.88083 A20 1.90958 0.00000 0.00004 -0.00001 0.00003 1.90962 A21 1.82770 -0.00001 0.00005 -0.00004 0.00001 1.82771 A22 1.96094 0.00000 -0.00001 -0.00003 -0.00004 1.96091 A23 1.94614 0.00001 0.00007 0.00006 0.00012 1.94627 A24 1.95233 0.00001 0.00004 0.00005 0.00009 1.95242 A25 1.91346 0.00001 0.00011 0.00007 0.00018 1.91364 A26 1.86446 -0.00002 -0.00024 -0.00010 -0.00034 1.86411 A27 2.09693 -0.00001 -0.00003 -0.00003 -0.00006 2.09687 A28 2.14360 0.00001 -0.00004 0.00003 -0.00001 2.14359 A29 2.04219 0.00000 0.00007 -0.00000 0.00007 2.04226 A30 2.06852 -0.00001 -0.00009 0.00002 -0.00007 2.06846 A31 2.14599 0.00000 0.00013 -0.00005 0.00008 2.14607 A32 2.06773 0.00001 -0.00005 0.00003 -0.00002 2.06771 A33 2.05453 -0.00000 0.00001 -0.00000 0.00001 2.05453 A34 2.08432 -0.00000 -0.00007 0.00002 -0.00005 2.08426 A35 2.14386 0.00000 0.00006 -0.00002 0.00004 2.14390 A36 2.08183 -0.00000 0.00002 -0.00003 -0.00000 2.08183 A37 2.06480 0.00001 0.00005 0.00000 0.00005 2.06485 A38 2.13598 -0.00000 -0.00007 0.00002 -0.00005 2.13593 A39 2.04289 0.00001 -0.00003 0.00005 0.00002 2.04291 A40 2.03101 0.00001 0.00005 0.00002 0.00007 2.03108 A41 2.06644 -0.00001 -0.00002 -0.00001 -0.00003 2.06642 A42 2.18514 -0.00000 -0.00003 -0.00002 -0.00005 2.18509 A43 2.23854 0.00001 0.00000 0.00004 0.00004 2.23858 A44 2.03726 -0.00001 0.00002 -0.00005 -0.00003 2.03723 A45 2.00738 0.00000 -0.00002 0.00001 -0.00001 2.00736 A46 1.95936 -0.00002 0.00002 -0.00003 -0.00001 1.95935 A47 2.19541 0.00001 -0.00000 0.00004 0.00003 2.19544 A48 2.12733 0.00000 -0.00002 -0.00001 -0.00003 2.12730 A49 1.95846 -0.00001 -0.00004 -0.00000 -0.00004 1.95842 A50 2.09659 0.00001 0.00001 0.00002 0.00002 2.09661 A51 2.22812 -0.00000 0.00003 -0.00001 0.00002 2.22814 A52 1.98875 0.00001 0.00001 0.00002 0.00002 1.98877 A53 2.11209 0.00001 -0.00002 0.00002 -0.00001 2.11209 A54 2.18230 -0.00001 0.00002 -0.00003 -0.00002 2.18228 A55 2.11846 0.00001 0.00001 0.00003 0.00004 2.11850 A56 2.08554 -0.00000 0.00001 -0.00002 -0.00001 2.08554 A57 2.07919 -0.00001 -0.00002 -0.00001 -0.00004 2.07915 A58 2.10570 0.00000 0.00001 0.00001 0.00002 2.10573 A59 2.11071 0.00000 -0.00001 0.00001 0.00000 2.11071 A60 2.06675 -0.00000 -0.00001 -0.00002 -0.00002 2.06672 A61 2.08998 0.00000 0.00001 -0.00000 0.00001 2.08999 A62 2.09735 -0.00000 0.00001 -0.00000 0.00000 2.09735 A63 2.09586 0.00000 -0.00002 0.00000 -0.00001 2.09585 A64 2.09559 -0.00000 -0.00002 -0.00000 -0.00002 2.09556 A65 2.09345 0.00000 0.00002 -0.00000 0.00002 2.09347 A66 2.09414 0.00000 -0.00000 0.00001 0.00001 2.09415 A67 2.09012 0.00000 0.00002 -0.00000 0.00002 2.09014 A68 2.09463 0.00000 -0.00002 0.00001 -0.00001 2.09462 A69 2.09843 -0.00000 -0.00000 -0.00001 -0.00001 2.09843 A70 2.10580 0.00000 0.00000 0.00001 0.00001 2.10581 A71 2.08476 -0.00000 -0.00000 -0.00001 -0.00002 2.08474 A72 2.09263 0.00000 0.00000 0.00000 0.00001 2.09263 A73 3.14222 -0.00001 -0.00000 -0.00006 -0.00007 3.14215 A74 3.14174 -0.00001 0.00002 -0.00021 -0.00019 3.14155 D1 -0.00786 -0.00000 0.00010 -0.00019 -0.00009 -0.00794 D2 3.08427 -0.00000 0.00004 -0.00023 -0.00019 3.08407 D3 0.00241 0.00000 -0.00008 0.00021 0.00013 0.00254 D4 3.13759 0.00000 0.00007 0.00010 0.00017 3.13776 D5 -2.80903 -0.00000 0.00044 -0.00020 0.00024 -2.80880 D6 -0.68636 0.00001 0.00051 -0.00018 0.00033 -0.68602 D7 1.40623 -0.00001 0.00025 -0.00029 -0.00004 1.40618 D8 0.00211 0.00000 -0.00005 0.00023 0.00018 0.00229 D9 3.13621 -0.00000 0.00002 -0.00009 -0.00006 3.13614 D10 -0.00237 0.00000 -0.00002 0.00004 0.00002 -0.00235 D11 -3.14090 -0.00000 -0.00000 -0.00010 -0.00010 -3.14100 D12 -0.00060 0.00000 -0.00010 0.00040 0.00029 -0.00030 D13 -3.13380 0.00000 -0.00005 0.00020 0.00015 -3.13365 D14 -0.00096 -0.00000 0.00009 -0.00039 -0.00030 -0.00126 D15 -3.13519 -0.00000 0.00002 -0.00008 -0.00006 -3.13525 D16 0.00198 -0.00000 0.00008 -0.00029 -0.00021 0.00177 D17 3.14064 -0.00000 0.00006 -0.00015 -0.00009 3.14055 D18 3.13430 -0.00000 0.00002 -0.00007 -0.00005 3.13426 D19 -0.01022 0.00000 0.00001 0.00006 0.00007 -0.01015 D20 1.75769 0.00000 -0.00041 0.00024 -0.00017 1.75752 D21 -0.37280 0.00000 -0.00043 0.00022 -0.00021 -0.37301 D22 -2.44106 -0.00000 -0.00047 0.00021 -0.00026 -2.44131 D23 -1.37366 0.00000 -0.00035 -0.00000 -0.00035 -1.37402 D24 2.77903 -0.00000 -0.00037 -0.00002 -0.00039 2.77864 D25 0.71077 -0.00000 -0.00041 -0.00003 -0.00044 0.71034 D26 0.01143 0.00000 -0.00010 0.00011 0.00001 0.01144 D27 -3.08290 0.00000 -0.00004 0.00015 0.00011 -3.08279 D28 -0.00975 0.00000 0.00004 0.00005 0.00009 -0.00966 D29 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D30 1.14277 -0.00000 -0.00010 0.00003 -0.00007 1.14270 D31 -0.98555 -0.00000 -0.00015 0.00006 -0.00008 -0.98563 D32 -3.05047 0.00001 0.00006 0.00011 0.00017 -3.05029 D33 -3.03773 -0.00000 -0.00005 0.00003 -0.00002 -3.03774 D34 1.11713 -0.00000 -0.00009 0.00007 -0.00003 1.11711 D35 -0.94778 0.00001 0.00011 0.00012 0.00023 -0.94755 D36 -0.95226 -0.00000 -0.00002 0.00001 -0.00000 -0.95227 D37 -3.08059 -0.00000 -0.00006 0.00004 -0.00001 -3.08060 D38 1.13768 0.00001 0.00015 0.00009 0.00024 1.13792 D39 -0.02503 0.00000 0.00017 0.00009 0.00026 -0.02477 D40 -3.13291 0.00000 0.00010 0.00011 0.00021 -3.13270 D41 2.02488 -0.00000 0.00025 0.00006 0.00031 2.02519 D42 -1.08300 -0.00000 0.00018 0.00008 0.00026 -1.08274 D43 -2.16444 0.00000 0.00025 0.00011 0.00036 -2.16408 D44 1.01086 0.00000 0.00018 0.00013 0.00031 1.01118 D45 0.10549 0.00000 -0.00078 0.00012 -0.00066 0.10483 D46 -3.04042 0.00000 -0.00059 0.00019 -0.00039 -3.04081 D47 -1.91037 0.00000 -0.00095 0.00009 -0.00085 -1.91122 D48 1.22691 0.00000 -0.00075 0.00016 -0.00059 1.22632 D49 2.25413 -0.00001 -0.00091 0.00006 -0.00086 2.25327 D50 -0.89178 -0.00000 -0.00072 0.00012 -0.00059 -0.89237 D51 -3.12469 0.00000 -0.00001 0.00009 0.00008 -3.12461 D52 -0.03049 0.00000 -0.00015 0.00004 -0.00011 -0.03060 D53 -0.01490 0.00000 0.00006 0.00007 0.00013 -0.01477 D54 3.07930 -0.00000 -0.00008 0.00002 -0.00006 3.07924 D55 0.05333 0.00000 0.00001 -0.00003 -0.00002 0.05331 D56 -3.12599 -0.00001 0.00005 -0.00020 -0.00015 -3.12614 D57 -3.05554 0.00000 -0.00006 -0.00001 -0.00007 -3.05560 D58 0.04832 -0.00001 -0.00002 -0.00018 -0.00020 0.04813 D59 3.13700 0.00000 0.00001 0.00006 0.00007 3.13707 D60 -0.03829 0.00000 -0.00006 0.00006 -0.00000 -0.03829 D61 0.04064 0.00001 0.00014 0.00011 0.00025 0.04089 D62 -3.13464 0.00000 0.00007 0.00011 0.00017 -3.13447 D63 -3.11453 -0.00000 -0.00005 -0.00009 -0.00014 -3.11467 D64 0.06264 -0.00000 0.00004 -0.00007 -0.00003 0.06261 D65 0.06131 -0.00000 0.00002 -0.00009 -0.00007 0.06124 D66 -3.04471 -0.00000 0.00010 -0.00006 0.00004 -3.04467 D67 -0.02837 -0.00000 0.00002 -0.00002 0.00001 -0.02837 D68 3.07613 -0.00000 -0.00006 -0.00004 -0.00010 3.07602 D69 3.07694 -0.00000 0.00002 -0.00002 -0.00000 3.07694 D70 -0.02622 0.00000 -0.00002 0.00015 0.00013 -0.02609 D71 0.05746 0.00001 0.00046 0.00019 0.00066 0.05811 D72 -3.13806 0.00001 0.00040 0.00015 0.00054 -3.13752 D73 -3.07988 0.00001 0.00027 0.00013 0.00040 -3.07949 D74 0.00779 0.00000 0.00020 0.00008 0.00028 0.00807 D75 0.00356 -0.00000 0.00004 -0.00020 -0.00016 0.00340 D76 3.13499 -0.00000 0.00008 -0.00017 -0.00009 3.13490 D77 -3.13103 -0.00000 -0.00013 -0.00008 -0.00020 -3.13123 D78 0.00040 -0.00000 -0.00008 -0.00005 -0.00013 0.00027 D79 -3.03600 -0.00000 -0.00138 -0.00015 -0.00153 -3.03753 D80 0.10405 -0.00000 -0.00133 -0.00015 -0.00147 0.10258 D81 0.11643 -0.00000 -0.00142 -0.00018 -0.00160 0.11482 D82 -3.02670 -0.00000 -0.00137 -0.00018 -0.00155 -3.02825 D83 3.14144 0.00000 0.00008 0.00003 0.00011 3.14155 D84 0.00726 0.00000 0.00001 0.00002 0.00003 0.00729 D85 0.00138 0.00000 0.00003 0.00003 0.00005 0.00143 D86 -3.13281 0.00000 -0.00004 0.00002 -0.00002 -3.13283 D87 3.14050 -0.00000 -0.00007 -0.00002 -0.00009 3.14042 D88 0.00161 -0.00000 -0.00008 -0.00002 -0.00010 0.00151 D89 -0.00259 -0.00000 -0.00001 -0.00002 -0.00003 -0.00262 D90 -3.14148 -0.00000 -0.00003 -0.00002 -0.00005 -3.14153 D91 0.00045 -0.00000 -0.00001 -0.00002 -0.00002 0.00043 D92 -3.13930 -0.00000 -0.00003 -0.00002 -0.00005 -3.13935 D93 3.13482 -0.00000 0.00006 -0.00001 0.00005 3.13487 D94 -0.00493 -0.00000 0.00003 -0.00001 0.00002 -0.00490 D95 -0.00112 0.00000 -0.00003 0.00000 -0.00003 -0.00114 D96 3.14065 0.00000 -0.00004 0.00000 -0.00004 3.14061 D97 3.13864 -0.00000 -0.00000 0.00000 -0.00000 3.13863 D98 -0.00278 0.00000 -0.00002 0.00000 -0.00002 -0.00280 D99 -0.00008 0.00000 0.00004 0.00001 0.00004 -0.00003 D100 3.14124 0.00000 0.00005 0.00001 0.00006 3.14129 D101 3.14134 -0.00000 0.00006 0.00000 0.00006 3.14140 D102 -0.00053 0.00000 0.00006 0.00001 0.00007 -0.00046 D103 0.00194 0.00000 -0.00002 0.00000 -0.00001 0.00193 D104 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13937 -0.00000 -0.00003 -0.00000 -0.00003 -3.13940 D106 -0.00049 -0.00000 -0.00001 -0.00000 -0.00001 -0.00050 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007745 0.001800 NO RMS Displacement 0.001425 0.001200 NO Predicted change in Energy=-5.113610D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107998 5.349046 7.709596 2 9 0 -0.408662 7.458953 1.414484 3 9 0 2.916052 10.177983 4.788366 4 8 0 2.660335 5.925132 5.019932 5 1 0 1.727532 5.724879 4.871514 6 7 0 5.324456 6.031103 1.702776 7 7 0 4.962248 8.103142 2.530997 8 7 0 4.771904 7.162713 3.498275 9 7 0 1.853625 7.736150 8.744415 10 7 0 -0.006320 9.118914 16.000318 11 6 0 5.289567 7.375728 1.478638 12 6 0 4.992477 5.936033 2.979516 13 6 0 4.381355 7.534011 4.844645 14 6 0 2.854720 7.327859 5.106375 15 6 0 1.975380 8.115204 4.078084 16 6 0 1.143245 7.423061 3.188948 17 6 0 0.395159 8.152433 2.279659 18 6 0 0.401137 9.543229 2.241136 19 6 0 1.244385 10.245443 3.100789 20 6 0 2.002822 9.507909 3.968084 21 6 0 2.504453 7.845049 6.456824 22 6 0 2.152545 7.130003 7.577805 23 6 0 1.702144 5.512547 9.331897 24 6 0 1.608567 6.869659 9.726193 25 6 0 1.262501 7.335229 11.081270 26 6 0 1.124020 6.436235 12.149501 27 6 0 0.797909 6.891084 13.418864 28 6 0 0.603971 8.262221 13.637984 29 6 0 0.740911 9.170293 12.576474 30 6 0 1.068271 8.706355 11.312445 31 6 0 0.266548 8.735584 14.944331 32 1 0 5.516282 7.825835 0.524028 33 1 0 4.903134 5.030637 3.557850 34 1 0 1.090648 6.343590 3.151594 35 1 0 -0.282692 10.043215 1.559029 36 1 0 2.529191 8.920240 6.588316 37 1 0 1.540039 4.635988 9.940920 38 1 0 1.275061 5.374341 12.006053 39 1 0 0.695084 6.190990 14.237715 40 1 0 0.590711 10.228684 12.746569 41 1 0 1.173675 9.403985 10.492641 42 1 0 4.655137 8.574133 4.992567 43 1 0 4.927476 6.911177 5.553580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.100262 0.000000 3 F 5.701330 5.461677 0.000000 4 O 2.805574 4.977008 4.266820 0.000000 5 H 2.888030 4.418302 4.609731 0.965531 0.000000 6 N 6.847824 5.915278 5.702446 4.255855 4.803388 7 N 6.523011 5.523428 3.686136 4.029556 4.647315 8 N 5.302924 5.591798 3.768338 2.881973 3.636118 9 N 2.614157 7.676110 4.768818 4.219281 4.365830 10 N 9.349776 14.685500 11.634851 11.742239 11.763333 11 C 7.283863 5.699198 4.943734 4.643043 5.188930 12 C 5.571214 5.825883 5.057432 3.098758 3.779432 13 C 4.260301 5.892020 3.023387 2.362440 3.211923 14 C 3.354110 4.929189 2.868466 1.418768 1.973641 15 C 4.566957 3.634431 2.375799 2.480454 2.530733 16 C 5.066413 2.357632 3.645624 2.810312 2.460943 17 C 6.346418 1.369514 4.092843 4.195353 3.792881 18 C 7.099901 2.383974 3.635394 5.090806 4.822655 19 C 6.779501 3.652494 2.376328 4.934887 4.878974 20 C 5.595187 4.066245 1.398517 3.791437 3.899139 21 C 2.820752 5.836137 2.897542 2.403131 2.758973 22 C 1.786382 6.682404 4.201678 2.872678 3.078802 23 C 1.680271 8.421961 6.624465 4.436373 4.465507 24 C 2.574560 8.573272 6.085775 4.913984 4.989247 25 C 4.003494 9.810955 7.100431 6.378254 6.431994 26 C 4.675783 10.892000 8.449756 7.311105 7.337531 27 C 6.057223 12.078222 9.475006 8.657006 8.676487 28 C 6.774545 12.291648 9.345138 9.163047 9.195188 29 C 6.336983 11.350781 8.148700 8.444915 8.497689 30 C 5.033197 10.084988 6.938559 7.061557 7.128073 31 C 8.197620 13.606707 10.594528 10.588794 10.614164 32 H 8.329662 6.002705 5.520722 5.655285 6.137530 33 H 5.015093 6.221408 5.653126 2.822756 3.506013 34 H 4.774882 2.551375 4.551229 2.475825 1.935600 35 H 8.098154 2.591365 4.547388 6.131709 5.801860 36 H 3.766709 6.126572 2.229664 3.383445 3.714889 37 H 2.410360 9.190575 7.691289 5.208942 5.188421 38 H 4.376525 10.925286 8.823992 7.143406 7.157462 39 H 6.732127 12.932952 10.493761 9.428702 9.434454 40 H 7.175244 11.708386 8.291127 9.083217 9.142927 41 H 5.006079 9.418061 6.014458 6.653053 6.740893 42 H 4.926596 6.299870 2.374542 3.316201 4.087025 43 H 3.877901 6.775437 3.911956 2.529228 3.480253 6 7 8 9 10 6 N 0.000000 7 N 2.260640 0.000000 8 N 2.193097 1.362447 0.000000 9 N 8.033588 6.957354 6.030519 0.000000 10 N 15.568284 14.392396 13.526242 7.617058 0.000000 11 C 1.363624 1.320503 2.095778 8.045316 15.555202 12 C 1.322617 2.213243 1.350003 6.806384 14.305942 13 C 3.608257 2.452410 1.450208 4.651718 12.091842 14 C 4.400644 3.416915 2.507758 3.795290 11.404886 15 C 4.604550 3.363779 3.010642 4.683283 12.127416 16 C 4.650675 3.934488 3.651113 5.609445 12.974152 17 C 5.397297 4.574266 4.649782 6.640292 13.760514 18 C 6.071568 4.791827 5.133309 6.904193 13.771752 19 C 6.030099 4.328583 4.701554 6.206306 13.008889 20 C 5.315361 3.577261 3.659027 5.096540 12.205025 21 C 5.817542 4.638910 3.789449 2.380863 9.950125 22 C 6.766430 5.857619 4.848162 1.348237 8.919371 23 C 8.461297 7.974440 6.795412 2.304884 7.771265 24 C 8.881793 8.033648 6.991391 1.332197 6.857962 25 C 10.303222 9.347993 8.357480 2.443575 5.384095 26 C 11.266849 10.489337 9.416928 3.717085 4.827341 27 C 12.589517 11.719917 10.690393 4.866123 3.503415 28 C 13.027282 11.932520 11.017907 5.077933 2.585924 29 C 12.210681 10.948521 10.133754 4.240234 3.504811 30 C 10.845176 9.625007 8.784132 2.855322 4.827122 31 C 14.430366 13.286852 12.400982 6.477395 1.156074 32 H 2.155761 2.100423 3.136873 8.999881 16.482923 33 H 2.149360 3.240094 2.136942 6.596950 13.986842 34 H 4.485740 4.297727 3.787189 5.813862 13.190734 35 H 6.896218 5.676091 6.132447 7.843224 14.473477 36 H 6.326858 4.800964 4.203215 2.550925 9.749567 37 H 9.172523 8.867898 7.637864 3.337808 7.694424 38 H 11.089927 10.527031 9.370618 4.068312 5.622981 39 H 13.363434 12.606040 11.528238 5.822893 3.488764 40 H 12.727663 11.313098 10.602523 4.881078 3.489258 41 H 10.289171 8.912533 8.178735 2.510040 5.639873 42 H 4.211617 2.524970 2.058798 4.756789 11.966476 43 H 3.969990 3.249307 2.076476 4.506724 11.762261 11 12 13 14 15 11 C 0.000000 12 C 2.100861 0.000000 13 C 3.489972 2.530950 0.000000 14 C 4.369353 3.321252 1.562566 0.000000 15 C 4.276422 3.880530 2.591161 1.565417 0.000000 16 C 4.485464 4.131792 3.638543 2.571913 1.400740 17 C 5.019974 5.151463 4.780309 3.836625 2.394331 18 C 5.401501 5.885361 5.163075 4.374646 2.809248 19 C 5.218251 5.712611 4.498164 3.889454 2.455072 20 C 4.641792 4.761681 3.212795 2.602701 1.397312 21 C 5.723588 4.682550 2.493717 1.487913 2.451796 22 C 6.863026 5.534893 3.549786 2.576852 3.640062 23 C 8.832595 7.166476 5.603563 4.741184 5.869500 24 C 9.045885 7.605272 5.653249 4.806825 5.795435 25 C 10.412946 9.028227 6.975833 6.183412 7.082455 26 C 11.493553 9.965129 8.073182 7.307253 8.288035 27 C 12.766318 11.290993 9.315131 8.574306 9.493949 28 C 13.061025 11.758957 9.598006 8.872838 9.658885 29 C 12.127354 10.983527 8.701232 7.979043 8.652153 30 C 10.783955 9.618305 7.360934 6.603557 7.314936 31 C 14.436233 13.165436 10.971740 10.269650 11.017273 32 H 1.079480 3.142474 4.476712 5.322574 5.025240 33 H 3.157832 1.078052 2.862687 3.445455 4.284500 34 H 4.636272 3.926829 3.887451 2.811033 2.186264 35 H 6.178351 6.834774 6.232552 5.458953 3.893810 36 H 6.009493 5.291192 2.896987 2.199499 2.693707 37 H 9.652738 7.878489 6.514877 5.687476 6.831347 38 H 11.443263 9.778193 8.099321 7.342828 8.417569 39 H 13.612748 12.053200 10.179492 9.451871 10.419206 40 H 12.537340 11.541132 9.169005 8.480159 9.029216 41 H 10.114674 9.113560 6.759132 6.012326 6.591678 42 H 3.766480 3.335528 1.085676 2.192635 2.868448 43 H 4.117289 2.753350 1.090302 2.161003 3.513067 16 17 18 19 20 16 C 0.000000 17 C 1.385072 0.000000 18 C 2.438070 1.391342 0.000000 19 C 2.825569 2.403358 1.393978 0.000000 20 C 2.385899 2.696790 2.355629 1.367985 0.000000 21 C 3.565104 4.689596 5.007971 4.314236 3.034891 22 C 4.512941 5.674868 6.113193 5.529412 4.325152 23 C 6.457418 7.642727 8.259413 7.838147 6.695059 24 C 6.577108 7.653022 8.039399 7.444765 6.345993 25 C 7.893711 8.881917 9.152332 8.494572 7.474358 26 C 9.014749 10.044420 10.409211 9.818541 8.783113 27 C 10.249558 11.217625 11.494908 10.858809 9.880123 28 C 10.496540 11.360775 11.470408 10.741312 9.849644 29 C 9.557214 10.352777 10.347644 9.549767 8.706939 30 C 8.224577 9.074753 9.134225 8.356501 7.446846 31 C 11.860875 12.678743 12.729555 11.979371 11.139531 32 H 5.136874 5.423542 5.662385 5.544665 5.199548 33 H 4.471749 5.630384 6.508855 6.386670 5.350334 34 H 1.081397 2.125062 3.397359 3.905211 3.392880 35 H 3.399285 2.133974 1.087602 2.179422 3.363580 36 H 3.964605 4.869102 4.880031 3.945851 2.736428 37 H 7.315349 8.507117 9.201346 8.851033 7.721693 38 H 9.052954 10.153559 10.653496 10.150483 9.067799 39 H 11.126279 12.121564 12.459607 11.864714 10.870945 40 H 9.976219 10.672641 10.529478 9.667918 8.920503 41 H 7.567623 8.344192 8.288759 7.439928 6.577851 42 H 4.112346 5.068048 5.158104 4.243269 2.992704 43 H 4.491538 5.727231 6.195783 5.540638 4.220239 21 22 23 24 25 21 C 0.000000 22 C 1.375401 0.000000 23 C 3.788181 2.428140 0.000000 24 C 3.527431 2.231426 1.416326 0.000000 25 C 4.815378 3.620574 2.564324 1.474025 0.000000 26 C 6.024693 4.737044 3.020980 2.508997 1.403027 27 C 7.231345 6.000841 4.406961 3.780667 2.424347 28 C 7.440089 6.356553 5.225808 4.272066 2.798171 29 C 6.505111 5.580518 4.983007 3.764285 2.423871 30 C 5.136295 4.196197 3.811138 2.486276 1.403978 31 C 8.822645 7.771781 6.629353 5.701899 4.228021 32 H 6.653537 7.845679 9.873070 10.043125 11.392572 33 H 4.698791 5.304066 6.619531 7.230811 8.669902 34 H 3.895865 4.619244 6.265836 6.615916 7.993287 35 H 6.048843 7.116379 9.213251 8.963865 10.019674 36 H 1.083485 2.079880 4.452372 3.859884 4.929847 37 H 4.833952 3.489926 1.079603 2.245014 2.943353 38 H 6.197560 4.843729 2.711570 2.746810 2.168055 39 H 8.157941 6.881885 5.053860 4.652835 3.405054 40 H 6.993213 6.225534 5.927666 4.630524 3.405379 41 H 4.526485 3.824323 4.095106 2.683166 2.152702 42 H 2.702046 3.877104 6.076452 5.881669 7.079348 43 H 2.749365 3.441746 5.160874 5.331752 6.645842 26 27 28 29 30 26 C 0.000000 27 C 1.387270 0.000000 28 C 2.412521 1.402013 0.000000 29 C 2.793591 2.430569 1.403621 0.000000 30 C 2.420169 2.793798 2.412667 1.385703 0.000000 31 C 3.719320 2.451851 1.429850 2.453720 3.719437 32 H 12.504982 13.762762 14.010606 13.033541 11.702567 33 H 9.490726 10.842220 11.425193 10.760875 9.399512 34 H 8.998446 10.286023 10.671568 9.845858 8.496037 35 H 11.275959 12.319063 12.241701 11.099272 9.936871 36 H 6.250725 7.332885 7.337389 6.254479 4.949488 37 H 2.879547 4.210975 5.262515 5.305155 4.321057 38 H 1.082132 2.127021 3.384288 3.875558 3.409718 39 H 2.145872 1.082230 2.158235 3.411462 3.876021 40 H 3.876027 3.410937 2.159115 1.082444 2.145288 41 H 3.399293 3.875391 3.394315 2.141088 1.081609 42 H 8.262028 9.418776 9.552616 8.555245 7.268009 43 H 7.628763 8.883492 9.266909 8.482451 7.161051 31 32 33 34 35 31 C 0.000000 32 H 15.373110 0.000000 33 H 12.840425 4.170511 0.000000 34 H 12.061071 5.356061 4.052646 0.000000 35 H 13.460233 6.294132 7.484251 4.255532 0.000000 36 H 8.658905 6.848068 5.472508 4.529856 5.870391 37 H 6.592616 10.708103 7.225630 7.015183 10.139849 38 H 4.576956 12.483376 9.200716 8.909259 11.548389 39 H 2.675427 14.628119 11.537487 11.094225 13.287014 40 H 2.676675 13.394979 11.403914 10.363756 11.223114 41 H 4.592079 10.987358 9.007017 7.953859 9.074086 42 H 10.877656 4.611872 3.830963 4.590216 6.191085 43 H 10.641378 5.145842 2.742255 4.562121 7.274060 36 37 38 39 40 36 H 0.000000 37 H 5.529303 0.000000 38 H 6.595310 2.209107 0.000000 39 H 8.326227 4.646980 2.446140 0.000000 40 H 6.587398 6.328597 4.957958 4.305507 0.000000 41 H 4.161151 4.813773 4.305663 4.957618 2.469852 42 H 2.680644 7.049753 8.417397 10.336061 8.909638 43 H 3.295267 5.991658 7.572081 9.687415 9.030641 41 42 43 41 H 0.000000 42 H 6.562015 0.000000 43 H 6.685763 1.776042 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): 0.3067086 0.0580271 0.0547992 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 2788.5576065214 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.47D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.001473 -0.000807 0.000489 Rot= 1.000000 0.000013 -0.000002 -0.000054 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2321 2142. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2849. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1777 1239. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -1755.13271562 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 0.000003961 -0.000012284 0.000006192 2 9 -0.000003789 -0.000000327 0.000002722 3 9 0.000018670 0.000015271 0.000014712 4 8 -0.000001268 -0.000019017 -0.000000208 5 1 -0.000000869 0.000000828 0.000007544 6 7 -0.000012404 -0.000004686 0.000004809 7 7 -0.000031594 0.000004934 -0.000005029 8 7 0.000009059 0.000002843 0.000014314 9 7 -0.000000216 -0.000014588 -0.000006460 10 7 -0.000001332 -0.000000397 0.000011197 11 6 0.000028133 -0.000001638 0.000008240 12 6 -0.000006969 -0.000005191 -0.000028566 13 6 -0.000005054 -0.000000173 -0.000003679 14 6 0.000033814 0.000002807 -0.000023589 15 6 -0.000007582 0.000000725 0.000008936 16 6 -0.000006213 0.000011703 -0.000008249 17 6 0.000002510 -0.000016822 -0.000003357 18 6 0.000000256 0.000034892 0.000007229 19 6 0.000016740 -0.000019558 0.000013594 20 6 -0.000039790 0.000006956 -0.000035386 21 6 -0.000012334 0.000003478 0.000024497 22 6 -0.000004848 0.000024034 -0.000007645 23 6 -0.000008588 0.000005753 -0.000001445 24 6 0.000010314 -0.000004623 -0.000012061 25 6 -0.000001517 -0.000010388 0.000008872 26 6 -0.000000370 -0.000006082 -0.000001294 27 6 0.000001053 -0.000010068 0.000005559 28 6 -0.000001838 0.000000782 0.000009047 29 6 0.000001851 0.000004510 -0.000004740 30 6 0.000001556 0.000006274 0.000006201 31 6 0.000009936 -0.000009421 -0.000017414 32 1 -0.000003433 0.000001465 0.000003177 33 1 -0.000001865 0.000005635 -0.000000984 34 1 0.000002132 0.000008509 0.000002293 35 1 0.000003698 -0.000002239 0.000003771 36 1 0.000001369 -0.000003402 -0.000004745 37 1 0.000001882 0.000002695 -0.000001986 38 1 -0.000001230 0.000003412 0.000002206 39 1 0.000001357 -0.000001075 -0.000004287 40 1 0.000003703 -0.000004913 -0.000000508 41 1 0.000001426 -0.000002624 0.000003031 42 1 0.000003398 -0.000001173 0.000000151 43 1 -0.000003718 0.000003181 0.000003336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039790 RMS 0.000011065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027259 RMS 0.000005550 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= -2.73D-08 DEPred=-5.11D-08 R= 5.33D-01 Trust test= 5.33D-01 RLast= 3.98D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00404 0.00640 0.00860 0.01058 Eigenvalues --- 0.01119 0.01457 0.01511 0.01627 0.01729 Eigenvalues --- 0.01758 0.01779 0.01944 0.02038 0.02050 Eigenvalues --- 0.02053 0.02113 0.02117 0.02141 0.02153 Eigenvalues --- 0.02157 0.02166 0.02186 0.02191 0.02192 Eigenvalues --- 0.02275 0.02287 0.02332 0.02388 0.02442 Eigenvalues --- 0.02469 0.02499 0.03332 0.03767 0.04166 Eigenvalues --- 0.04927 0.05473 0.06139 0.06816 0.07486 Eigenvalues --- 0.07808 0.08668 0.09439 0.12053 0.13096 Eigenvalues --- 0.15754 0.15814 0.15953 0.16000 0.16001 Eigenvalues --- 0.16003 0.16011 0.16019 0.16073 0.16138 Eigenvalues --- 0.16360 0.17549 0.19038 0.21528 0.22047 Eigenvalues --- 0.22243 0.23008 0.23318 0.23609 0.23717 Eigenvalues --- 0.23888 0.23967 0.24483 0.24864 0.24963 Eigenvalues --- 0.25055 0.25166 0.25466 0.25781 0.26541 Eigenvalues --- 0.26883 0.27512 0.27824 0.32013 0.33164 Eigenvalues --- 0.34275 0.34631 0.35068 0.35157 0.35277 Eigenvalues --- 0.35413 0.35531 0.35544 0.35640 0.35700 Eigenvalues --- 0.35933 0.36088 0.36117 0.36584 0.37197 Eigenvalues --- 0.38643 0.40862 0.41406 0.41673 0.42024 Eigenvalues --- 0.42216 0.43676 0.44609 0.45016 0.45474 Eigenvalues --- 0.45711 0.46072 0.46420 0.47457 0.48204 Eigenvalues --- 0.48424 0.48734 0.50233 0.51017 0.52159 Eigenvalues --- 0.52863 0.53703 0.54225 0.54560 0.57284 Eigenvalues --- 0.59458 0.63662 1.31398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.92082509D-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: 1.04510 0.15842 -0.20352 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046908 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37577 0.00001 -0.00003 0.00005 0.00002 3.37579 R2 3.17525 -0.00000 0.00002 -0.00000 0.00002 3.17528 R3 2.58801 0.00000 0.00000 0.00000 0.00001 2.58801 R4 2.64281 0.00003 -0.00004 0.00005 0.00001 2.64282 R5 1.82459 -0.00000 -0.00000 -0.00000 -0.00000 1.82459 R6 2.68108 0.00002 -0.00005 0.00003 -0.00002 2.68107 R7 2.57688 0.00000 -0.00001 0.00000 -0.00001 2.57687 R8 2.49938 -0.00001 0.00000 -0.00002 -0.00002 2.49936 R9 2.57465 -0.00000 -0.00001 -0.00000 -0.00001 2.57464 R10 2.49539 0.00000 0.00001 0.00000 0.00001 2.49540 R11 2.55114 0.00001 -0.00000 0.00002 0.00002 2.55115 R12 2.74050 -0.00000 -0.00000 -0.00002 -0.00002 2.74048 R13 2.54780 -0.00001 0.00001 -0.00001 -0.00001 2.54779 R14 2.51749 -0.00000 0.00000 -0.00001 -0.00001 2.51748 R15 2.18466 0.00001 -0.00000 0.00001 0.00000 2.18466 R16 2.03992 -0.00000 0.00000 -0.00001 -0.00001 2.03992 R17 2.03722 -0.00000 0.00000 -0.00001 -0.00000 2.03722 R18 2.95282 -0.00001 0.00000 -0.00006 -0.00006 2.95277 R19 2.05163 -0.00000 -0.00000 -0.00000 -0.00000 2.05163 R20 2.06037 -0.00000 0.00000 -0.00000 0.00000 2.06037 R21 2.95821 0.00001 0.00005 0.00003 0.00007 2.95829 R22 2.81175 0.00001 -0.00001 0.00005 0.00003 2.81178 R23 2.64702 -0.00000 0.00002 -0.00000 0.00002 2.64703 R24 2.64054 0.00001 -0.00001 0.00000 -0.00001 2.64053 R25 2.61741 -0.00001 -0.00001 -0.00001 -0.00002 2.61739 R26 2.04354 -0.00001 0.00000 -0.00001 -0.00001 2.04353 R27 2.62926 0.00002 -0.00001 0.00003 0.00002 2.62928 R28 2.63424 -0.00001 -0.00001 -0.00002 -0.00003 2.63421 R29 2.05527 -0.00001 0.00000 -0.00001 -0.00001 2.05526 R30 2.58512 -0.00003 0.00003 -0.00005 -0.00002 2.58510 R31 2.59913 -0.00001 0.00002 -0.00001 0.00000 2.59913 R32 2.04749 -0.00000 -0.00000 -0.00001 -0.00001 2.04748 R33 2.67647 -0.00001 -0.00000 -0.00002 -0.00002 2.67644 R34 2.04015 -0.00000 0.00000 -0.00001 -0.00001 2.04015 R35 2.78550 0.00001 0.00000 0.00002 0.00002 2.78553 R36 2.65134 0.00000 0.00000 -0.00000 0.00000 2.65134 R37 2.65313 0.00001 0.00000 0.00001 0.00001 2.65315 R38 2.62156 -0.00000 -0.00001 -0.00000 -0.00001 2.62155 R39 2.04493 -0.00001 0.00000 -0.00001 -0.00000 2.04493 R40 2.64942 0.00000 0.00000 0.00001 0.00001 2.64943 R41 2.04512 -0.00000 0.00000 -0.00001 -0.00000 2.04512 R42 2.65246 0.00000 -0.00001 0.00001 0.00000 2.65246 R43 2.70202 -0.00001 0.00000 -0.00002 -0.00001 2.70201 R44 2.61860 -0.00001 0.00000 -0.00001 -0.00001 2.61859 R45 2.04552 -0.00000 0.00000 -0.00001 -0.00000 2.04552 R46 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 A1 1.55104 -0.00000 0.00001 -0.00001 -0.00000 1.55104 A2 1.92494 0.00000 0.00003 -0.00001 0.00002 1.92496 A3 1.79581 -0.00000 -0.00000 -0.00001 -0.00001 1.79580 A4 1.79280 -0.00000 -0.00001 -0.00002 -0.00002 1.79278 A5 1.90875 -0.00000 0.00000 0.00000 0.00001 1.90876 A6 2.11767 -0.00001 0.00001 -0.00004 -0.00003 2.11764 A7 2.25673 0.00001 -0.00001 0.00003 0.00002 2.25675 A8 1.96714 0.00000 -0.00000 0.00001 0.00000 1.96714 A9 2.00263 0.00001 0.00001 0.00002 0.00003 2.00266 A10 2.15452 -0.00000 -0.00000 0.00000 0.00000 2.15453 A11 2.12600 -0.00000 -0.00001 -0.00002 -0.00003 2.12598 A12 1.92478 0.00001 0.00000 0.00000 0.00001 1.92478 A13 2.21308 0.00000 -0.00002 0.00001 -0.00001 2.21307 A14 2.14533 -0.00001 0.00002 -0.00002 0.00000 2.14533 A15 1.96583 -0.00001 0.00000 -0.00002 -0.00001 1.96582 A16 1.87955 -0.00000 0.00001 -0.00000 0.00001 1.87956 A17 1.89918 0.00001 -0.00002 0.00004 0.00002 1.89920 A18 1.92832 0.00001 -0.00000 0.00002 0.00002 1.92834 A19 1.88083 -0.00000 -0.00001 -0.00003 -0.00004 1.88080 A20 1.90962 -0.00000 0.00001 -0.00001 0.00000 1.90962 A21 1.82771 -0.00000 0.00001 -0.00002 -0.00001 1.82770 A22 1.96091 0.00001 -0.00001 0.00004 0.00003 1.96094 A23 1.94627 -0.00001 0.00002 -0.00002 0.00001 1.94627 A24 1.95242 -0.00000 0.00002 0.00002 0.00004 1.95246 A25 1.91364 0.00001 0.00004 0.00004 0.00008 1.91372 A26 1.86411 -0.00001 -0.00008 -0.00006 -0.00015 1.86397 A27 2.09687 0.00000 -0.00001 0.00001 -0.00000 2.09687 A28 2.14359 0.00001 -0.00001 0.00001 -0.00000 2.14359 A29 2.04226 -0.00001 0.00002 -0.00002 0.00000 2.04227 A30 2.06846 0.00001 -0.00003 0.00002 -0.00000 2.06845 A31 2.14607 -0.00001 0.00004 -0.00004 -0.00000 2.14607 A32 2.06771 0.00000 -0.00001 0.00002 0.00000 2.06771 A33 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A34 2.08426 0.00001 -0.00002 0.00002 -0.00001 2.08426 A35 2.14390 -0.00001 0.00002 -0.00001 0.00000 2.14391 A36 2.08183 -0.00000 0.00001 -0.00002 -0.00002 2.08181 A37 2.06485 -0.00000 0.00002 -0.00000 0.00001 2.06486 A38 2.13593 0.00001 -0.00002 0.00003 0.00000 2.13594 A39 2.04291 0.00001 -0.00001 0.00003 0.00003 2.04294 A40 2.03108 -0.00000 0.00002 -0.00000 0.00002 2.03110 A41 2.06642 -0.00001 -0.00001 -0.00000 -0.00001 2.06641 A42 2.18509 0.00001 -0.00001 0.00000 -0.00001 2.18508 A43 2.23858 -0.00001 0.00000 -0.00002 -0.00001 2.23857 A44 2.03723 -0.00000 0.00000 -0.00002 -0.00001 2.03722 A45 2.00736 0.00001 -0.00001 0.00004 0.00003 2.00739 A46 1.95935 -0.00001 0.00000 -0.00001 -0.00001 1.95935 A47 2.19544 -0.00000 0.00000 -0.00001 -0.00001 2.19544 A48 2.12730 0.00001 -0.00001 0.00002 0.00001 2.12731 A49 1.95842 0.00000 -0.00001 0.00001 -0.00001 1.95841 A50 2.09661 0.00000 0.00000 0.00001 0.00001 2.09662 A51 2.22814 -0.00000 0.00001 -0.00001 -0.00000 2.22814 A52 1.98877 0.00000 0.00000 0.00001 0.00001 1.98878 A53 2.11209 0.00001 -0.00001 0.00001 0.00001 2.11210 A54 2.18228 -0.00001 0.00000 -0.00002 -0.00002 2.18226 A55 2.11850 0.00000 0.00001 0.00002 0.00002 2.11852 A56 2.08554 -0.00000 0.00000 -0.00001 -0.00001 2.08553 A57 2.07915 -0.00000 -0.00001 -0.00000 -0.00001 2.07914 A58 2.10573 0.00000 0.00001 0.00000 0.00001 2.10573 A59 2.11071 0.00000 -0.00000 0.00001 0.00001 2.11072 A60 2.06672 -0.00000 -0.00000 -0.00001 -0.00001 2.06671 A61 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A62 2.09735 -0.00000 0.00000 -0.00000 -0.00000 2.09735 A63 2.09585 0.00000 -0.00000 0.00000 -0.00000 2.09585 A64 2.09556 0.00000 -0.00001 -0.00000 -0.00001 2.09556 A65 2.09347 -0.00000 0.00001 -0.00001 0.00000 2.09347 A66 2.09415 0.00000 0.00000 0.00001 0.00001 2.09416 A67 2.09014 -0.00000 0.00001 -0.00000 0.00000 2.09014 A68 2.09462 0.00000 -0.00001 0.00001 0.00000 2.09463 A69 2.09843 -0.00000 -0.00000 -0.00001 -0.00001 2.09842 A70 2.10581 0.00000 0.00000 0.00001 0.00001 2.10581 A71 2.08474 -0.00000 -0.00000 -0.00001 -0.00001 2.08473 A72 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A73 3.14215 -0.00000 -0.00001 -0.00003 -0.00003 3.14212 A74 3.14155 -0.00000 -0.00000 -0.00002 -0.00003 3.14153 D1 -0.00794 0.00000 0.00002 0.00008 0.00010 -0.00784 D2 3.08407 0.00000 0.00000 0.00000 0.00000 3.08408 D3 0.00254 -0.00000 -0.00002 -0.00008 -0.00010 0.00244 D4 3.13776 0.00000 0.00003 0.00002 0.00005 3.13781 D5 -2.80880 -0.00000 0.00011 -0.00037 -0.00025 -2.80905 D6 -0.68602 -0.00000 0.00014 -0.00033 -0.00019 -0.68621 D7 1.40618 -0.00001 0.00005 -0.00040 -0.00035 1.40583 D8 0.00229 -0.00001 -0.00001 -0.00022 -0.00022 0.00207 D9 3.13614 0.00000 0.00001 0.00007 0.00007 3.13622 D10 -0.00235 0.00000 -0.00001 0.00003 0.00003 -0.00233 D11 -3.14100 0.00001 -0.00000 0.00009 0.00009 -3.14091 D12 -0.00030 -0.00001 -0.00002 -0.00026 -0.00028 -0.00058 D13 -3.13365 -0.00001 -0.00001 -0.00022 -0.00023 -3.13388 D14 -0.00126 0.00001 0.00001 0.00030 0.00031 -0.00094 D15 -3.13525 0.00000 0.00000 0.00002 0.00002 -3.13522 D16 0.00177 0.00001 0.00002 0.00015 0.00016 0.00193 D17 3.14055 0.00000 0.00001 0.00009 0.00010 3.14065 D18 3.13426 0.00000 0.00001 0.00010 0.00011 3.13437 D19 -0.01015 0.00000 0.00001 0.00005 0.00005 -0.01009 D20 1.75752 0.00000 -0.00011 0.00011 0.00000 1.75752 D21 -0.37301 -0.00000 -0.00012 0.00010 -0.00002 -0.37303 D22 -2.44131 -0.00000 -0.00013 0.00009 -0.00004 -2.44135 D23 -1.37402 0.00000 -0.00010 0.00016 0.00006 -1.37396 D24 2.77864 0.00000 -0.00011 0.00015 0.00003 2.77867 D25 0.71034 0.00000 -0.00012 0.00014 0.00002 0.71035 D26 0.01144 -0.00000 -0.00003 -0.00005 -0.00008 0.01136 D27 -3.08279 0.00000 -0.00000 0.00002 0.00002 -3.08277 D28 -0.00966 -0.00000 0.00001 -0.00001 0.00000 -0.00966 D29 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14156 D30 1.14270 0.00001 -0.00002 0.00000 -0.00002 1.14268 D31 -0.98563 -0.00000 -0.00003 -0.00005 -0.00008 -0.98571 D32 -3.05029 0.00000 0.00003 -0.00001 0.00002 -3.05027 D33 -3.03774 0.00001 -0.00001 0.00000 -0.00001 -3.03775 D34 1.11711 -0.00000 -0.00002 -0.00004 -0.00006 1.11704 D35 -0.94755 -0.00000 0.00005 -0.00001 0.00004 -0.94751 D36 -0.95227 0.00000 0.00000 -0.00002 -0.00002 -0.95228 D37 -3.08060 -0.00001 -0.00001 -0.00006 -0.00007 -3.08068 D38 1.13792 -0.00000 0.00006 -0.00003 0.00003 1.13795 D39 -0.02477 -0.00000 0.00006 0.00001 0.00007 -0.02470 D40 -3.13270 -0.00000 0.00003 0.00011 0.00014 -3.13256 D41 2.02519 -0.00000 0.00008 0.00003 0.00011 2.02530 D42 -1.08274 0.00000 0.00006 0.00012 0.00018 -1.08256 D43 -2.16408 0.00000 0.00008 0.00005 0.00014 -2.16394 D44 1.01118 0.00001 0.00006 0.00015 0.00021 1.01139 D45 0.10483 -0.00000 -0.00023 0.00007 -0.00017 0.10466 D46 -3.04081 -0.00000 -0.00017 0.00011 -0.00006 -3.04087 D47 -1.91122 0.00000 -0.00029 0.00008 -0.00021 -1.91144 D48 1.22632 0.00000 -0.00022 0.00012 -0.00010 1.22622 D49 2.25327 0.00000 -0.00028 0.00006 -0.00022 2.25305 D50 -0.89237 0.00000 -0.00021 0.00010 -0.00011 -0.89248 D51 -3.12461 0.00000 0.00000 0.00008 0.00009 -3.12453 D52 -0.03060 0.00000 -0.00005 0.00006 0.00002 -0.03058 D53 -0.01477 -0.00000 0.00002 -0.00001 0.00002 -0.01476 D54 3.07924 -0.00000 -0.00002 -0.00003 -0.00005 3.07919 D55 0.05331 0.00000 -0.00000 -0.00004 -0.00004 0.05327 D56 -3.12614 -0.00000 0.00000 -0.00016 -0.00016 -3.12630 D57 -3.05560 0.00000 -0.00002 0.00006 0.00003 -3.05557 D58 0.04813 -0.00000 -0.00002 -0.00007 -0.00009 0.04804 D59 3.13707 0.00000 0.00001 0.00005 0.00006 3.13713 D60 -0.03829 0.00000 -0.00002 0.00005 0.00003 -0.03826 D61 0.04089 0.00000 0.00005 0.00007 0.00013 0.04101 D62 -3.13447 0.00000 0.00003 0.00007 0.00010 -3.13437 D63 -3.11467 -0.00000 -0.00002 -0.00002 -0.00005 -3.11472 D64 0.06261 -0.00000 0.00000 -0.00006 -0.00005 0.06256 D65 0.06124 0.00000 0.00000 -0.00002 -0.00002 0.06122 D66 -3.04467 -0.00000 0.00003 -0.00005 -0.00002 -3.04469 D67 -0.02837 -0.00000 0.00001 -0.00005 -0.00005 -0.02841 D68 3.07602 -0.00000 -0.00002 -0.00002 -0.00004 3.07598 D69 3.07694 -0.00000 0.00001 -0.00003 -0.00002 3.07692 D70 -0.02609 0.00000 0.00000 0.00010 0.00010 -0.02599 D71 0.05811 0.00000 0.00016 0.00013 0.00029 0.05840 D72 -3.13752 0.00000 0.00013 0.00005 0.00018 -3.13734 D73 -3.07949 0.00000 0.00009 0.00009 0.00018 -3.07931 D74 0.00807 -0.00000 0.00007 0.00000 0.00007 0.00814 D75 0.00340 0.00000 0.00001 0.00007 0.00008 0.00348 D76 3.13490 0.00000 0.00002 0.00002 0.00004 3.13494 D77 -3.13123 -0.00000 -0.00004 -0.00004 -0.00008 -3.13131 D78 0.00027 -0.00000 -0.00003 -0.00009 -0.00012 0.00015 D79 -3.03753 -0.00000 -0.00043 -0.00014 -0.00057 -3.03810 D80 0.10258 -0.00000 -0.00042 -0.00013 -0.00055 0.10203 D81 0.11482 -0.00000 -0.00044 -0.00008 -0.00053 0.11430 D82 -3.02825 -0.00000 -0.00043 -0.00007 -0.00050 -3.02875 D83 3.14155 0.00000 0.00003 0.00002 0.00004 3.14159 D84 0.00729 0.00000 0.00001 0.00001 0.00002 0.00731 D85 0.00143 0.00000 0.00001 0.00001 0.00002 0.00145 D86 -3.13283 -0.00000 -0.00001 0.00000 -0.00001 -3.13283 D87 3.14042 -0.00000 -0.00002 -0.00001 -0.00003 3.14038 D88 0.00151 -0.00000 -0.00003 -0.00001 -0.00004 0.00147 D89 -0.00262 -0.00000 -0.00001 -0.00000 -0.00001 -0.00263 D90 -3.14153 -0.00000 -0.00001 -0.00000 -0.00001 -3.14154 D91 0.00043 -0.00000 -0.00000 -0.00001 -0.00001 0.00042 D92 -3.13935 -0.00000 -0.00001 -0.00001 -0.00002 -3.13937 D93 3.13487 0.00000 0.00002 -0.00000 0.00002 3.13488 D94 -0.00490 -0.00000 0.00001 -0.00000 0.00000 -0.00490 D95 -0.00114 0.00000 -0.00001 0.00000 -0.00001 -0.00115 D96 3.14061 0.00000 -0.00001 -0.00000 -0.00001 3.14060 D97 3.13863 0.00000 -0.00000 0.00000 0.00000 3.13864 D98 -0.00280 0.00000 -0.00001 0.00000 -0.00000 -0.00280 D99 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 D100 3.14129 0.00000 0.00001 0.00001 0.00002 3.14131 D101 3.14140 -0.00000 0.00002 0.00000 0.00002 3.14142 D102 -0.00046 0.00000 0.00002 0.00001 0.00003 -0.00043 D103 0.00193 -0.00000 -0.00001 -0.00000 -0.00001 0.00192 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13940 -0.00000 -0.00001 -0.00000 -0.00001 -3.13941 D106 -0.00050 -0.00000 -0.00000 -0.00000 -0.00001 -0.00051 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002568 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-2.368650D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108624 5.349043 7.709705 2 9 0 -0.409302 7.458822 1.415316 3 9 0 2.916341 10.177975 4.788193 4 8 0 2.660772 5.925103 5.019997 5 1 0 1.727931 5.724749 4.871967 6 7 0 5.324341 6.031151 1.702433 7 7 0 4.962033 8.103190 2.530662 8 7 0 4.771936 7.162761 3.497981 9 7 0 1.853861 7.736154 8.744409 10 7 0 -0.007126 9.118918 16.000065 11 6 0 5.289498 7.375780 1.478341 12 6 0 4.992449 5.936077 2.979184 13 6 0 4.381609 7.534085 4.844398 14 6 0 2.855063 7.327837 5.106387 15 6 0 1.975417 8.115169 4.078288 16 6 0 1.143053 7.422990 3.189382 17 6 0 0.394799 8.152326 2.280216 18 6 0 0.400852 9.543130 2.241566 19 6 0 1.244332 10.245343 3.100968 20 6 0 2.002877 9.507862 3.968199 21 6 0 2.504857 7.845053 6.456861 22 6 0 2.152911 7.130011 7.577835 23 6 0 1.702520 5.512562 9.331955 24 6 0 1.608809 6.869669 9.726189 25 6 0 1.262556 7.335235 11.081233 26 6 0 1.123405 6.436204 12.149348 27 6 0 0.797083 6.891061 13.418649 28 6 0 0.603609 8.262256 13.637840 29 6 0 0.741238 9.170370 12.576455 30 6 0 1.068795 8.706421 11.312486 31 6 0 0.265953 8.735623 14.944119 32 1 0 5.516103 7.825904 0.523716 33 1 0 4.903178 5.030677 3.557519 34 1 0 1.090452 6.343523 3.152078 35 1 0 -0.283086 10.043105 1.559571 36 1 0 2.529591 8.920244 6.588317 37 1 0 1.540512 4.636017 9.941016 38 1 0 1.274060 5.374263 12.005859 39 1 0 0.693725 6.190928 14.237398 40 1 0 0.591418 10.228807 12.746598 41 1 0 1.174729 9.404082 10.492779 42 1 0 4.655365 8.574222 4.992246 43 1 0 4.927861 6.911299 5.553275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.100031 0.000000 3 F 5.701423 5.461685 0.000000 4 O 2.805572 4.977085 4.266846 0.000000 5 H 2.887704 4.418508 4.609833 0.965529 0.000000 6 N 6.847877 5.915686 5.702327 4.255829 4.803540 7 N 6.523017 5.523626 3.685924 4.029474 4.647377 8 N 5.302963 5.591992 3.768208 2.881900 3.636164 9 N 2.614156 7.675573 4.768962 4.219272 4.365480 10 N 9.349782 14.684433 11.635048 11.742232 11.762881 11 C 7.283922 5.699754 4.943612 4.643059 5.189158 12 C 5.571255 5.826092 5.057316 3.098671 3.779467 13 C 4.260381 5.892121 3.023297 2.362401 3.211925 14 C 3.354110 4.929223 2.868500 1.418759 1.973644 15 C 4.566879 3.634432 2.375810 2.480508 2.530866 16 C 5.066250 2.357626 3.645641 2.810389 2.461137 17 C 6.346254 1.369517 4.092846 4.195421 3.793092 18 C 7.099816 2.383984 3.635385 5.090878 4.822881 19 C 6.779469 3.652482 2.376317 4.934921 4.879147 20 C 5.595160 4.066249 1.398521 3.791473 3.899274 21 C 2.820759 5.835981 2.897637 2.403143 2.758839 22 C 1.786392 6.682042 4.201787 2.872674 3.078488 23 C 1.680284 8.421454 6.624592 4.436374 4.465104 24 C 2.574554 8.572659 6.085913 4.913967 4.988838 25 C 4.003497 9.810216 7.100600 6.378248 6.431580 26 C 4.675789 10.891023 8.449975 7.311112 7.337021 27 C 6.057227 12.077157 9.475222 8.657006 8.675974 28 C 6.774561 12.290712 9.345318 9.163047 9.194758 29 C 6.336998 11.350073 8.148826 8.444905 8.497352 30 C 5.033216 10.084407 6.938681 7.061553 7.127770 31 C 8.197628 13.605686 10.594705 10.588785 10.613717 32 H 8.329717 6.003342 5.520576 5.655307 6.137783 33 H 5.015130 6.221524 5.653031 2.822627 3.505953 34 H 4.774685 2.551372 4.551239 2.475904 1.935789 35 H 8.098064 2.591382 4.547365 6.131785 5.802099 36 H 3.766723 6.126401 2.229778 3.383446 3.714796 37 H 2.410375 9.190079 7.691410 5.208949 5.188036 38 H 4.376537 10.924226 8.824253 7.143435 7.156903 39 H 6.732123 12.931744 10.494000 9.428701 9.433885 40 H 7.175256 11.707784 8.291203 9.083196 9.142647 41 H 5.006097 9.417724 6.014518 6.653041 6.740701 42 H 4.926688 6.299952 2.374419 3.316173 4.087033 43 H 3.878006 6.775529 3.911871 2.529162 3.480177 6 7 8 9 10 6 N 0.000000 7 N 2.260658 0.000000 8 N 2.193100 1.362443 0.000000 9 N 8.033722 6.957450 6.030667 0.000000 10 N 15.568594 14.392674 13.526569 7.617076 0.000000 11 C 1.363619 1.320507 2.095756 8.045447 15.555489 12 C 1.322605 2.213250 1.350012 6.806529 14.306278 13 C 3.608254 2.452376 1.450198 4.651928 12.092212 14 C 4.400640 3.416849 2.507713 3.795304 11.404925 15 C 4.604683 3.363803 3.010707 4.683067 12.127108 16 C 4.650957 3.934615 3.651266 5.609068 12.973537 17 C 5.397554 4.574359 4.649894 6.639869 13.759728 18 C 6.071688 4.791803 5.133333 6.903866 13.771082 19 C 6.030073 4.328437 4.701480 6.206125 13.008524 20 C 5.315386 3.577181 3.659001 5.096405 12.204802 21 C 5.817587 4.638900 3.789477 2.380868 9.950152 22 C 6.766521 5.857662 4.848254 1.348234 8.919387 23 C 8.461449 7.974545 6.795566 2.304881 7.771254 24 C 8.881946 8.033760 6.991556 1.332193 6.857979 25 C 10.303427 9.348163 8.357703 2.443588 5.384099 26 C 11.267207 10.489663 9.417314 3.717128 4.827326 27 C 12.589886 11.720253 10.690787 4.866156 3.503399 28 C 13.027551 11.932752 11.018193 5.077951 2.585918 29 C 12.210810 10.948605 10.133889 4.240222 3.504826 30 C 10.845269 9.625052 8.784226 2.855305 4.827127 31 C 14.430651 13.287101 12.401284 6.477406 1.156075 32 H 2.155756 2.100407 3.136845 8.999992 16.483183 33 H 2.149342 3.240099 2.136950 6.597103 13.987199 34 H 4.486074 4.297875 3.787364 5.813465 13.190082 35 H 6.896334 5.676052 6.132460 7.842861 14.472669 36 H 6.326875 4.800929 4.203217 2.550964 9.749636 37 H 9.172677 8.868001 7.638012 3.337799 7.694391 38 H 11.090396 10.527467 9.371118 4.068385 5.622949 39 H 13.363887 12.606461 11.528718 5.822934 3.488740 40 H 12.727704 11.313084 10.602560 4.881045 3.489292 41 H 10.289126 8.912424 8.178668 2.509981 5.639885 42 H 4.211604 2.524938 2.058795 4.757049 11.966938 43 H 3.969993 3.249302 2.076483 4.507016 11.762784 11 12 13 14 15 11 C 0.000000 12 C 2.100836 0.000000 13 C 3.489937 2.530964 0.000000 14 C 4.369382 3.321207 1.562536 0.000000 15 C 4.276629 3.880587 2.591205 1.565457 0.000000 16 C 4.485855 4.131942 3.638635 2.571952 1.400748 17 C 5.020369 5.151573 4.780367 3.836655 2.394326 18 C 5.401739 5.885378 5.163083 4.374686 2.809248 19 C 5.218302 5.712529 4.498108 3.889473 2.455052 20 C 4.641880 4.761653 3.212769 2.602729 1.397307 21 C 5.723644 4.682579 2.493779 1.487930 2.451710 22 C 6.863119 5.534984 3.549936 2.576860 3.639899 23 C 8.832737 7.166638 5.603770 4.741202 5.869331 24 C 9.046028 7.605439 5.653473 4.806832 5.795210 25 C 10.413137 9.028452 6.976112 6.183438 7.082210 26 C 11.493890 9.965517 8.073631 7.307321 8.287753 27 C 12.766663 11.291392 9.315583 8.574366 9.493643 28 C 13.061272 11.759251 9.598341 8.872873 9.658599 29 C 12.127463 10.983673 8.701404 7.979041 8.651906 30 C 10.784032 9.618410 7.361065 6.603553 7.314722 31 C 14.436494 13.165747 10.972087 10.269679 11.016965 32 H 1.079477 3.142448 4.476664 5.322601 5.025446 33 H 3.157805 1.078050 2.862716 3.445390 4.284516 34 H 4.636695 3.927020 3.887557 2.811059 2.186266 35 H 6.178586 6.834783 6.232548 5.458989 3.893804 36 H 6.009519 5.291197 2.897009 2.199502 2.693604 37 H 9.652878 7.878650 6.515070 5.687493 6.831194 38 H 11.443708 9.778698 8.099890 7.342938 8.417295 39 H 13.613175 12.053687 10.180030 9.451947 10.418874 40 H 12.537357 11.541187 9.169070 8.480125 9.028982 41 H 10.114614 9.113515 6.759081 6.012281 6.591517 42 H 3.766419 3.335544 1.085674 2.192622 2.868479 43 H 4.117234 2.753394 1.090303 2.160950 3.513092 16 17 18 19 20 16 C 0.000000 17 C 1.385063 0.000000 18 C 2.438076 1.391354 0.000000 19 C 2.825553 2.403344 1.393963 0.000000 20 C 2.385905 2.696790 2.355629 1.367976 0.000000 21 C 3.564978 4.689470 5.007896 4.314202 3.034857 22 C 4.512667 5.674580 6.112988 5.529299 4.325062 23 C 6.457084 7.642350 8.259142 7.838007 6.694962 24 C 6.576697 7.652552 8.039039 7.444567 6.345849 25 C 7.893243 8.881359 9.151887 8.494332 7.474198 26 C 9.014162 10.043690 10.408613 9.818215 8.782924 27 C 10.248929 11.216832 11.494244 10.858443 9.879909 28 C 10.495982 11.360076 11.469822 10.740989 9.849439 29 C 9.556774 10.352245 10.347210 9.549530 8.706762 30 C 8.224204 9.074316 9.133884 8.356323 7.446702 31 C 11.860276 12.677984 12.728909 11.979011 11.139304 32 H 5.137283 5.423983 5.662655 5.544721 5.199634 33 H 4.471825 5.630424 6.508833 6.386574 5.350289 34 H 1.081392 2.125052 3.397362 3.905188 3.392877 35 H 3.399289 2.133988 1.087595 2.179406 3.363570 36 H 3.964469 4.868960 4.879935 3.945805 2.736374 37 H 7.315035 8.506759 9.201093 8.850905 7.721606 38 H 9.052332 10.152777 10.652857 10.150143 9.067624 39 H 11.125579 12.120670 12.458853 11.864296 10.870712 40 H 9.975835 10.672188 10.529110 9.667717 8.920329 41 H 7.567386 8.343943 8.288591 7.439855 6.577746 42 H 4.112418 5.068089 5.158091 4.243197 2.992666 43 H 4.491613 5.727278 6.195786 5.540582 4.220206 21 22 23 24 25 21 C 0.000000 22 C 1.375403 0.000000 23 C 3.788195 2.428153 0.000000 24 C 3.527433 2.231424 1.416313 0.000000 25 C 4.815396 3.620586 2.564309 1.474037 0.000000 26 C 6.024754 4.737086 3.020959 2.509025 1.403029 27 C 7.231395 6.000873 4.406943 3.780689 2.424350 28 C 7.440112 6.356570 5.225809 4.272088 2.798182 29 C 6.505094 5.580510 4.983012 3.764295 2.423878 30 C 5.136275 4.196189 3.811148 2.486284 1.403984 31 C 8.822661 7.771792 6.629347 5.701915 4.228025 32 H 6.653584 7.845758 9.873197 10.043249 11.392742 33 H 4.698812 5.304159 6.619707 7.230992 8.670143 34 H 3.895732 4.618950 6.265460 6.615471 7.992784 35 H 6.048762 7.116158 9.212947 8.963460 10.019162 36 H 1.083480 2.079897 4.452403 3.859915 4.929901 37 H 4.833964 3.489937 1.079599 2.244998 2.943320 38 H 6.197664 4.843803 2.711544 2.746851 2.168059 39 H 8.158007 6.881924 5.053832 4.652856 3.405053 40 H 6.993162 6.225505 5.927673 4.630524 3.405382 41 H 4.526416 3.824283 4.095120 2.683157 2.152700 42 H 2.702123 3.877279 6.076687 5.881941 7.079689 43 H 2.749420 3.441951 5.161173 5.332078 6.646239 26 27 28 29 30 26 C 0.000000 27 C 1.387266 0.000000 28 C 2.412523 1.402018 0.000000 29 C 2.793589 2.430568 1.403621 0.000000 30 C 2.420166 2.793793 2.412665 1.385698 0.000000 31 C 3.719314 2.451850 1.429843 2.453719 3.719431 32 H 12.505293 13.763080 14.010826 13.033627 11.702624 33 H 9.491138 10.842644 11.425510 10.761041 9.399633 34 H 8.997807 10.285345 10.670977 9.845399 8.495647 35 H 11.275253 12.318274 12.241007 11.098767 9.936481 36 H 6.250830 7.332981 7.337447 6.254483 4.949487 37 H 2.879476 4.210919 5.262500 5.305162 4.321069 38 H 1.082129 2.127006 3.384283 3.875553 3.409718 39 H 2.145865 1.082228 2.158237 3.411461 3.876014 40 H 3.876023 3.410938 2.159117 1.082443 2.145279 41 H 3.399288 3.875385 3.394312 2.141084 1.081607 42 H 8.262564 9.419323 9.553029 8.555467 7.268177 43 H 7.629401 8.884134 9.267385 8.482704 7.161240 31 32 33 34 35 31 C 0.000000 32 H 15.373343 0.000000 33 H 12.840761 4.170483 0.000000 34 H 12.060438 5.356503 4.052755 0.000000 35 H 13.459461 6.294408 7.484221 4.255537 0.000000 36 H 8.658959 6.848081 5.472512 4.529719 5.870286 37 H 6.592595 10.708232 7.225808 7.014827 10.139562 38 H 4.576941 12.483793 9.201250 8.908570 11.547629 39 H 2.675428 14.628518 11.538001 11.093466 13.286110 40 H 2.676682 13.394973 11.403990 10.363362 11.222692 41 H 4.592074 10.987283 9.006988 7.953616 9.073907 42 H 10.878087 4.611790 3.831000 4.590298 6.191056 43 H 10.641874 5.145774 2.742333 4.562217 7.274053 36 37 38 39 40 36 H 0.000000 37 H 5.529328 0.000000 38 H 6.595461 2.208978 0.000000 39 H 8.326344 4.646902 2.446118 0.000000 40 H 6.587357 6.328615 4.957952 4.305510 0.000000 41 H 4.161078 4.813802 4.305662 4.957610 2.469842 42 H 2.680688 7.049971 8.418060 10.336707 8.909730 43 H 3.295280 5.991937 7.572885 9.688179 9.030752 41 42 43 41 H 0.000000 42 H 6.561963 0.000000 43 H 6.685706 1.776041 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): 0.3066943 0.0580284 0.0548001 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 2788.5594461561 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.47D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.chk" B after Tr= 0.000612 -0.000310 0.000171 Rot= 1.000000 0.000005 -0.000001 -0.000022 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= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2026 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3193 3070. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -1755.13271564 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 -0.000006480 -0.000009650 0.000009198 2 9 -0.000000342 0.000001089 0.000002177 3 9 0.000015020 0.000011449 0.000015839 4 8 -0.000003146 -0.000019174 -0.000004868 5 1 -0.000002999 0.000001513 0.000003217 6 7 0.000005317 0.000001775 0.000004196 7 7 0.000015152 -0.000004477 -0.000000527 8 7 -0.000011492 -0.000003489 0.000008313 9 7 0.000000775 -0.000010235 -0.000012470 10 7 -0.000000192 0.000000403 0.000009320 11 6 -0.000012865 0.000008738 -0.000014117 12 6 -0.000000353 -0.000002899 -0.000010342 13 6 -0.000011873 -0.000003376 0.000003178 14 6 0.000014733 0.000017811 -0.000010985 15 6 0.000001555 -0.000013636 0.000008779 16 6 -0.000000115 0.000014493 -0.000003274 17 6 -0.000004560 -0.000011637 -0.000007764 18 6 0.000000827 0.000023722 0.000007133 19 6 0.000012986 -0.000010349 0.000015798 20 6 -0.000028306 0.000008877 -0.000035649 21 6 -0.000006288 -0.000003668 0.000011213 22 6 0.000003337 0.000021223 0.000001157 23 6 0.000004322 0.000004540 -0.000007989 24 6 -0.000000670 -0.000006391 0.000001346 25 6 -0.000001188 -0.000003972 0.000006315 26 6 0.000001682 -0.000006850 -0.000005598 27 6 -0.000000181 -0.000004771 0.000008187 28 6 0.000000118 -0.000001905 0.000004050 29 6 0.000001445 0.000005015 -0.000001454 30 6 0.000002962 0.000000265 0.000001789 31 6 0.000007389 -0.000010086 -0.000011723 32 1 -0.000001521 0.000001082 0.000000328 33 1 -0.000002728 0.000005330 0.000001030 34 1 0.000000069 0.000004349 0.000005709 35 1 -0.000000012 -0.000001396 0.000001817 36 1 -0.000000597 -0.000000461 -0.000003062 37 1 0.000000549 0.000000142 -0.000001988 38 1 -0.000001186 0.000001936 0.000001248 39 1 0.000001329 -0.000001508 -0.000003308 40 1 0.000003319 -0.000004591 0.000000202 41 1 0.000001169 -0.000001650 0.000002536 42 1 0.000003333 -0.000000849 -0.000000415 43 1 -0.000000291 0.000003268 0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035649 RMS 0.000008378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023189 RMS 0.000003932 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= -1.73D-08 DEPred=-2.37D-08 R= 7.29D-01 Trust test= 7.29D-01 RLast= 1.55D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00407 0.00552 0.00841 0.01040 Eigenvalues --- 0.01120 0.01452 0.01514 0.01628 0.01732 Eigenvalues --- 0.01758 0.01779 0.01950 0.02047 0.02051 Eigenvalues --- 0.02065 0.02113 0.02117 0.02153 0.02157 Eigenvalues --- 0.02158 0.02183 0.02189 0.02191 0.02195 Eigenvalues --- 0.02287 0.02295 0.02334 0.02399 0.02439 Eigenvalues --- 0.02470 0.02508 0.03549 0.04116 0.04860 Eigenvalues --- 0.05385 0.05535 0.06184 0.06837 0.07532 Eigenvalues --- 0.07738 0.08674 0.09484 0.12144 0.13029 Eigenvalues --- 0.15632 0.15831 0.15981 0.16000 0.16002 Eigenvalues --- 0.16005 0.16010 0.16018 0.16074 0.16183 Eigenvalues --- 0.16399 0.17555 0.19036 0.20776 0.22047 Eigenvalues --- 0.22312 0.23009 0.23447 0.23659 0.23851 Eigenvalues --- 0.23934 0.24007 0.24412 0.24912 0.24986 Eigenvalues --- 0.25053 0.25157 0.25462 0.25785 0.26349 Eigenvalues --- 0.26813 0.27752 0.27905 0.32173 0.32963 Eigenvalues --- 0.34602 0.34865 0.35044 0.35165 0.35291 Eigenvalues --- 0.35420 0.35533 0.35544 0.35693 0.35706 Eigenvalues --- 0.35918 0.36090 0.36176 0.36419 0.37090 Eigenvalues --- 0.38540 0.40965 0.41398 0.41618 0.41999 Eigenvalues --- 0.42228 0.43634 0.44740 0.44830 0.45409 Eigenvalues --- 0.45592 0.46078 0.46435 0.47093 0.48198 Eigenvalues --- 0.48309 0.48846 0.49288 0.51185 0.51610 Eigenvalues --- 0.52847 0.53522 0.54253 0.54590 0.55668 Eigenvalues --- 0.60189 0.65956 1.31246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.51322262D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.36596 -0.39090 0.02494 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019304 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37579 0.00001 0.00001 0.00003 0.00004 3.37583 R2 3.17528 -0.00001 0.00001 -0.00001 -0.00000 3.17527 R3 2.58801 -0.00000 0.00000 -0.00000 -0.00000 2.58801 R4 2.64282 0.00002 0.00001 0.00004 0.00005 2.64287 R5 1.82459 0.00000 -0.00000 0.00000 0.00000 1.82459 R6 2.68107 0.00002 -0.00000 0.00003 0.00003 2.68109 R7 2.57687 0.00000 -0.00000 0.00000 -0.00000 2.57687 R8 2.49936 0.00000 -0.00001 -0.00000 -0.00001 2.49935 R9 2.57464 0.00001 -0.00000 0.00000 0.00000 2.57464 R10 2.49540 -0.00000 0.00000 -0.00000 0.00000 2.49540 R11 2.55115 -0.00000 0.00001 0.00000 0.00001 2.55116 R12 2.74048 0.00000 -0.00001 0.00001 -0.00000 2.74048 R13 2.54779 -0.00001 -0.00000 -0.00001 -0.00001 2.54778 R14 2.51748 0.00001 -0.00000 0.00000 0.00000 2.51748 R15 2.18466 0.00001 0.00000 0.00000 0.00000 2.18467 R16 2.03992 -0.00000 -0.00000 -0.00000 -0.00000 2.03991 R17 2.03722 -0.00000 -0.00000 -0.00000 -0.00001 2.03721 R18 2.95277 -0.00001 -0.00002 -0.00002 -0.00004 2.95273 R19 2.05163 0.00000 -0.00000 -0.00000 -0.00000 2.05162 R20 2.06037 -0.00000 0.00000 -0.00000 0.00000 2.06037 R21 2.95829 -0.00000 0.00002 -0.00001 0.00002 2.95830 R22 2.81178 0.00001 0.00001 0.00002 0.00003 2.81181 R23 2.64703 -0.00001 0.00000 -0.00001 -0.00000 2.64703 R24 2.64053 0.00001 -0.00000 0.00001 0.00001 2.64054 R25 2.61739 -0.00000 -0.00001 -0.00000 -0.00001 2.61738 R26 2.04353 -0.00000 -0.00000 -0.00000 -0.00001 2.04353 R27 2.62928 0.00001 0.00001 0.00002 0.00003 2.62930 R28 2.63421 -0.00000 -0.00001 -0.00000 -0.00001 2.63420 R29 2.05526 -0.00000 -0.00000 -0.00000 -0.00001 2.05525 R30 2.58510 -0.00002 -0.00001 -0.00003 -0.00004 2.58506 R31 2.59913 -0.00000 -0.00000 -0.00001 -0.00001 2.59913 R32 2.04748 -0.00000 -0.00000 -0.00000 -0.00001 2.04748 R33 2.67644 -0.00001 -0.00001 -0.00001 -0.00002 2.67643 R34 2.04015 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R35 2.78553 0.00001 0.00001 0.00001 0.00002 2.78554 R36 2.65134 0.00000 0.00000 -0.00000 -0.00000 2.65134 R37 2.65315 0.00000 0.00000 0.00000 0.00001 2.65315 R38 2.62155 0.00000 -0.00000 0.00000 0.00000 2.62155 R39 2.04493 -0.00000 -0.00000 -0.00001 -0.00001 2.04492 R40 2.64943 0.00000 0.00000 0.00000 0.00000 2.64943 R41 2.04512 -0.00000 -0.00000 -0.00000 -0.00001 2.04511 R42 2.65246 0.00000 0.00000 0.00000 0.00001 2.65247 R43 2.70201 -0.00001 -0.00000 -0.00001 -0.00001 2.70200 R44 2.61859 -0.00000 -0.00000 -0.00000 -0.00001 2.61858 R45 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R46 2.04394 -0.00000 -0.00000 -0.00000 -0.00000 2.04394 A1 1.55104 0.00000 -0.00000 0.00000 0.00000 1.55104 A2 1.92496 -0.00000 0.00001 -0.00001 -0.00000 1.92496 A3 1.79580 0.00000 -0.00000 -0.00000 -0.00001 1.79579 A4 1.79278 0.00001 -0.00001 0.00001 0.00000 1.79279 A5 1.90876 -0.00001 0.00000 -0.00002 -0.00001 1.90874 A6 2.11764 -0.00000 -0.00001 -0.00001 -0.00002 2.11762 A7 2.25675 0.00001 0.00001 0.00003 0.00003 2.25679 A8 1.96714 0.00000 0.00000 0.00002 0.00002 1.96716 A9 2.00266 -0.00001 0.00001 -0.00001 0.00000 2.00266 A10 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A11 2.12598 0.00000 -0.00001 0.00000 -0.00001 2.12597 A12 1.92478 0.00000 0.00000 0.00001 0.00001 1.92480 A13 2.21307 0.00000 -0.00000 0.00002 0.00001 2.21308 A14 2.14533 -0.00001 -0.00000 -0.00003 -0.00003 2.14530 A15 1.96582 0.00000 -0.00001 0.00001 0.00000 1.96582 A16 1.87956 -0.00000 0.00000 -0.00002 -0.00002 1.87954 A17 1.89920 0.00000 0.00001 0.00002 0.00003 1.89923 A18 1.92834 0.00000 0.00001 0.00001 0.00002 1.92835 A19 1.88080 -0.00000 -0.00001 0.00000 -0.00001 1.88079 A20 1.90962 -0.00000 -0.00000 -0.00002 -0.00002 1.90960 A21 1.82770 0.00000 -0.00000 -0.00000 -0.00001 1.82769 A22 1.96094 0.00000 0.00001 -0.00001 0.00001 1.96095 A23 1.94627 -0.00000 -0.00000 -0.00001 -0.00001 1.94626 A24 1.95246 0.00000 0.00001 0.00002 0.00003 1.95249 A25 1.91372 0.00000 0.00003 0.00002 0.00004 1.91376 A26 1.86397 -0.00000 -0.00004 -0.00001 -0.00006 1.86391 A27 2.09687 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A28 2.14359 0.00001 -0.00000 0.00002 0.00002 2.14361 A29 2.04227 -0.00001 -0.00000 -0.00002 -0.00002 2.04225 A30 2.06845 0.00001 -0.00000 0.00002 0.00002 2.06847 A31 2.14607 -0.00001 -0.00000 -0.00004 -0.00004 2.14603 A32 2.06771 0.00000 0.00000 0.00002 0.00002 2.06773 A33 2.05453 -0.00000 -0.00000 -0.00000 -0.00000 2.05453 A34 2.08426 0.00001 -0.00000 0.00001 0.00001 2.08427 A35 2.14391 -0.00001 0.00000 -0.00001 -0.00001 2.14390 A36 2.08181 -0.00000 -0.00001 -0.00001 -0.00001 2.08180 A37 2.06486 -0.00000 0.00000 -0.00001 -0.00001 2.06485 A38 2.13594 0.00001 0.00000 0.00002 0.00002 2.13596 A39 2.04294 0.00000 0.00001 0.00001 0.00002 2.04295 A40 2.03110 -0.00000 0.00000 -0.00001 -0.00000 2.03110 A41 2.06641 -0.00000 -0.00000 -0.00000 -0.00001 2.06640 A42 2.18508 0.00000 -0.00000 0.00001 0.00001 2.18509 A43 2.23857 0.00000 -0.00001 0.00001 -0.00000 2.23856 A44 2.03722 -0.00000 -0.00000 -0.00002 -0.00002 2.03720 A45 2.00739 0.00000 0.00001 0.00001 0.00003 2.00742 A46 1.95935 -0.00001 -0.00000 -0.00002 -0.00002 1.95932 A47 2.19544 0.00000 -0.00000 -0.00000 -0.00000 2.19544 A48 2.12731 0.00001 0.00000 0.00002 0.00002 2.12733 A49 1.95841 0.00000 -0.00000 0.00001 0.00000 1.95841 A50 2.09662 -0.00000 0.00000 0.00000 0.00000 2.09662 A51 2.22814 -0.00000 -0.00000 -0.00001 -0.00001 2.22813 A52 1.98878 -0.00000 0.00000 -0.00001 -0.00000 1.98878 A53 2.11210 0.00000 0.00000 0.00001 0.00002 2.11211 A54 2.18226 -0.00000 -0.00001 -0.00001 -0.00001 2.18225 A55 2.11852 0.00000 0.00001 0.00000 0.00001 2.11853 A56 2.08553 -0.00000 -0.00000 -0.00001 -0.00001 2.08552 A57 2.07914 0.00000 -0.00000 0.00000 -0.00000 2.07913 A58 2.10573 -0.00000 0.00000 -0.00000 0.00000 2.10573 A59 2.11072 0.00000 0.00000 0.00001 0.00001 2.11073 A60 2.06671 -0.00000 -0.00000 -0.00001 -0.00001 2.06670 A61 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A62 2.09735 -0.00000 -0.00000 -0.00000 -0.00000 2.09735 A63 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A64 2.09556 0.00000 -0.00000 0.00000 0.00000 2.09556 A65 2.09347 -0.00000 -0.00000 -0.00001 -0.00001 2.09347 A66 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A67 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A68 2.09463 0.00000 0.00000 0.00001 0.00001 2.09463 A69 2.09842 -0.00000 -0.00000 -0.00000 -0.00000 2.09842 A70 2.10581 0.00000 0.00000 0.00000 0.00001 2.10582 A71 2.08473 0.00000 -0.00000 0.00000 -0.00000 2.08473 A72 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A73 3.14212 0.00000 -0.00001 0.00001 -0.00001 3.14211 A74 3.14153 -0.00000 -0.00000 -0.00003 -0.00003 3.14150 D1 -0.00784 -0.00000 0.00004 -0.00006 -0.00002 -0.00786 D2 3.08408 -0.00000 0.00001 -0.00006 -0.00005 3.08402 D3 0.00244 0.00000 -0.00004 0.00005 0.00002 0.00246 D4 3.13781 0.00000 0.00001 0.00003 0.00005 3.13785 D5 -2.80905 -0.00000 -0.00010 -0.00023 -0.00033 -2.80937 D6 -0.68621 -0.00000 -0.00008 -0.00021 -0.00029 -0.68650 D7 1.40583 -0.00000 -0.00013 -0.00024 -0.00037 1.40547 D8 0.00207 0.00001 -0.00009 0.00022 0.00013 0.00220 D9 3.13622 -0.00000 0.00003 -0.00002 0.00001 3.13622 D10 -0.00233 -0.00000 0.00001 -0.00009 -0.00008 -0.00240 D11 -3.14091 -0.00000 0.00004 -0.00007 -0.00003 -3.14094 D12 -0.00058 0.00000 -0.00011 0.00018 0.00007 -0.00051 D13 -3.13388 0.00000 -0.00009 0.00010 0.00001 -3.13387 D14 -0.00094 -0.00001 0.00012 -0.00025 -0.00013 -0.00107 D15 -3.13522 -0.00000 0.00001 -0.00001 -0.00000 -3.13523 D16 0.00193 -0.00000 0.00006 -0.00006 0.00001 0.00194 D17 3.14065 -0.00000 0.00004 -0.00008 -0.00004 3.14062 D18 3.13437 0.00000 0.00004 0.00003 0.00007 3.13444 D19 -0.01009 -0.00000 0.00002 0.00001 0.00003 -0.01007 D20 1.75752 0.00000 0.00001 0.00015 0.00015 1.75767 D21 -0.37303 0.00000 -0.00000 0.00014 0.00014 -0.37289 D22 -2.44135 0.00000 -0.00001 0.00017 0.00016 -2.44119 D23 -1.37396 0.00000 0.00003 0.00005 0.00008 -1.37388 D24 2.77867 -0.00000 0.00002 0.00005 0.00007 2.77875 D25 0.71035 0.00000 0.00002 0.00007 0.00009 0.71044 D26 0.01136 0.00000 -0.00003 0.00005 0.00002 0.01139 D27 -3.08277 0.00000 0.00000 0.00005 0.00005 -3.08272 D28 -0.00966 -0.00000 -0.00000 -0.00001 -0.00001 -0.00967 D29 -3.14156 -0.00000 0.00001 -0.00001 0.00000 -3.14156 D30 1.14268 0.00000 -0.00001 0.00014 0.00013 1.14281 D31 -0.98571 0.00000 -0.00003 0.00014 0.00011 -0.98560 D32 -3.05027 0.00000 0.00000 0.00013 0.00014 -3.05013 D33 -3.03775 0.00000 -0.00000 0.00013 0.00013 -3.03762 D34 1.11704 -0.00000 -0.00002 0.00013 0.00010 1.11715 D35 -0.94751 0.00000 0.00001 0.00012 0.00013 -0.94738 D36 -0.95228 -0.00000 -0.00001 0.00011 0.00011 -0.95218 D37 -3.08068 -0.00000 -0.00003 0.00011 0.00008 -3.08059 D38 1.13795 -0.00000 0.00000 0.00011 0.00011 1.13806 D39 -0.02470 -0.00000 0.00002 0.00004 0.00005 -0.02465 D40 -3.13256 -0.00000 0.00005 0.00004 0.00008 -3.13248 D41 2.02530 0.00000 0.00003 0.00004 0.00007 2.02537 D42 -1.08256 0.00000 0.00006 0.00004 0.00010 -1.08246 D43 -2.16394 0.00000 0.00004 0.00006 0.00010 -2.16384 D44 1.01139 0.00000 0.00007 0.00006 0.00013 1.01152 D45 0.10466 0.00000 -0.00005 0.00012 0.00007 0.10473 D46 -3.04087 0.00000 -0.00001 0.00012 0.00011 -3.04076 D47 -1.91144 0.00000 -0.00006 0.00012 0.00006 -1.91137 D48 1.22622 0.00000 -0.00002 0.00012 0.00010 1.22631 D49 2.25305 0.00000 -0.00006 0.00009 0.00003 2.25309 D50 -0.89248 0.00000 -0.00003 0.00010 0.00007 -0.89241 D51 -3.12453 -0.00000 0.00003 0.00000 0.00003 -3.12450 D52 -0.03058 0.00000 0.00001 0.00004 0.00005 -0.03053 D53 -0.01476 -0.00000 0.00000 0.00000 0.00000 -0.01476 D54 3.07919 0.00000 -0.00002 0.00004 0.00002 3.07921 D55 0.05327 -0.00000 -0.00001 -0.00006 -0.00008 0.05320 D56 -3.12630 0.00000 -0.00005 0.00001 -0.00004 -3.12635 D57 -3.05557 -0.00000 0.00001 -0.00006 -0.00005 -3.05562 D58 0.04804 0.00000 -0.00003 0.00001 -0.00002 0.04802 D59 3.13713 0.00000 0.00002 0.00003 0.00005 3.13718 D60 -0.03826 -0.00000 0.00001 -0.00002 -0.00001 -0.03826 D61 0.04101 -0.00000 0.00004 -0.00001 0.00003 0.04105 D62 -3.13437 -0.00000 0.00003 -0.00005 -0.00002 -3.13439 D63 -3.11472 -0.00000 -0.00001 -0.00002 -0.00004 -3.11475 D64 0.06256 -0.00000 -0.00002 -0.00003 -0.00005 0.06251 D65 0.06122 0.00000 -0.00000 0.00002 0.00002 0.06124 D66 -3.04469 0.00000 -0.00001 0.00002 0.00001 -3.04468 D67 -0.02841 -0.00000 -0.00002 -0.00001 -0.00003 -0.02844 D68 3.07598 -0.00000 -0.00001 -0.00000 -0.00002 3.07596 D69 3.07692 0.00000 -0.00001 0.00007 0.00006 3.07698 D70 -0.02599 -0.00000 0.00003 -0.00001 0.00003 -0.02596 D71 0.05840 -0.00000 0.00009 0.00000 0.00009 0.05849 D72 -3.13734 -0.00000 0.00005 0.00001 0.00006 -3.13728 D73 -3.07931 -0.00000 0.00006 -0.00000 0.00006 -3.07925 D74 0.00814 -0.00000 0.00002 0.00000 0.00002 0.00816 D75 0.00348 -0.00000 0.00003 -0.00004 -0.00001 0.00347 D76 3.13494 -0.00000 0.00002 -0.00004 -0.00002 3.13492 D77 -3.13131 -0.00000 -0.00002 -0.00002 -0.00004 -3.13135 D78 0.00015 -0.00000 -0.00004 -0.00001 -0.00006 0.00009 D79 -3.03810 -0.00000 -0.00017 -0.00006 -0.00023 -3.03834 D80 0.10203 -0.00000 -0.00016 -0.00006 -0.00022 0.10181 D81 0.11430 -0.00000 -0.00015 -0.00006 -0.00022 0.11408 D82 -3.02875 -0.00000 -0.00014 -0.00007 -0.00021 -3.02896 D83 3.14159 -0.00000 0.00001 -0.00000 0.00001 -3.14158 D84 0.00731 -0.00000 0.00001 -0.00000 0.00000 0.00731 D85 0.00145 0.00000 0.00000 0.00000 0.00001 0.00146 D86 -3.13283 -0.00000 -0.00000 -0.00000 -0.00001 -3.13284 D87 3.14038 0.00000 -0.00001 0.00000 -0.00001 3.14038 D88 0.00147 0.00000 -0.00001 0.00000 -0.00001 0.00146 D89 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D90 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D91 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D92 -3.13937 -0.00000 -0.00001 -0.00000 -0.00001 -3.13937 D93 3.13488 0.00000 0.00000 0.00000 0.00001 3.13489 D94 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D95 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D96 3.14060 0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D98 -0.00280 0.00000 -0.00000 0.00001 0.00000 -0.00280 D99 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D100 3.14131 0.00000 0.00001 0.00000 0.00001 3.14132 D101 3.14142 -0.00000 0.00001 -0.00000 0.00000 3.14143 D102 -0.00043 0.00000 0.00001 -0.00000 0.00001 -0.00042 D103 0.00192 -0.00000 -0.00000 -0.00000 -0.00000 0.00192 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13941 -0.00000 -0.00000 -0.00000 -0.00001 -3.13942 D106 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000820 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-8.251940D-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) 1.6803 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3695 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3985 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9655 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4188 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3636 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3226 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3624 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.35 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4502 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3482 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3322 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1561 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(12,33) 1.078 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5625 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0857 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0903 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5655 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4879 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3973 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3851 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3914 -DE/DX = 0.0 ! ! R28 R(18,19) 1.394 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0876 -DE/DX = 0.0 ! ! R30 R(19,20) 1.368 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3754 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4163 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0796 -DE/DX = 0.0 ! ! R35 R(24,25) 1.474 -DE/DX = 0.0 ! ! R36 R(25,26) 1.403 -DE/DX = 0.0 ! ! R37 R(25,30) 1.404 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3873 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0821 -DE/DX = 0.0 ! ! R40 R(27,28) 1.402 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0822 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4036 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3857 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0824 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8678 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.2921 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8918 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7187 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3636 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.3319 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3024 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.709 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7438 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4454 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8094 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2819 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7996 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9183 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6331 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6906 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8161 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4855 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7618 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.413 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7194 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.3535 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.5132 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.8678 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.648 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.7976 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1416 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.8185 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.0133 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.5136 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9609 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.471 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.716 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4193 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.8368 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.2788 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.3078 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.3802 -DE/DX = 0.0 ! ! A39 A(18,19,20) 117.0516 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.3733 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.3964 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.1959 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2604 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7241 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0152 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2622 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7894 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8859 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.2085 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1275 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.6628 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.949 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.0142 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0342 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.3824 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4919 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1257 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6497 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.9354 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4137 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7475 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1693 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0832 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0665 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9472 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9864 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7562 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0133 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2306 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6543 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4464 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8991 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0301 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9963 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4493 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.7045 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1399 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.783 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -160.9466 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.3171 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.5484 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1186 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.692 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1332 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9607 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0333 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.558 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.054 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6351 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1107 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9462 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.5861 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.5784 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6985 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.3731 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8792 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.7221 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.2063 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.7002 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6512 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6299 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5533 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9984 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.4707 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4773 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.7677 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.0502 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0019 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.2885 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.5618 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.5097 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.1999 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.4154 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.4823 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0409 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0261 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -123.9847 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.9483 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.9966 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.2291 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.5172 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.2571 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.0904 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.1353 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.0222 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7522 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8456 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.4244 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0524 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.124 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.0712 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7524 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7443 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.1919 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.35 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5863 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.46 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.5843 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.5078 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.4478 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6279 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.2408 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.2943 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4891 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.3461 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.7563 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.4314 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4662 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1994 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6186 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4107 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0085 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.0706 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.846 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.5488 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.5346 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -180.0001 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4187 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0831 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4982 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9307 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0844 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1508 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9971 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.024 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8724 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6157 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2807 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0659 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.943 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8306 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1606 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) -0.001 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9841 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9902 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0247 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1101 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9557 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8749 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108624 5.349043 7.709705 2 9 0 -0.409302 7.458822 1.415316 3 9 0 2.916341 10.177975 4.788193 4 8 0 2.660772 5.925103 5.019997 5 1 0 1.727931 5.724749 4.871967 6 7 0 5.324341 6.031151 1.702433 7 7 0 4.962033 8.103190 2.530662 8 7 0 4.771936 7.162761 3.497981 9 7 0 1.853861 7.736154 8.744409 10 7 0 -0.007126 9.118918 16.000065 11 6 0 5.289498 7.375780 1.478341 12 6 0 4.992449 5.936077 2.979184 13 6 0 4.381609 7.534085 4.844398 14 6 0 2.855063 7.327837 5.106387 15 6 0 1.975417 8.115169 4.078288 16 6 0 1.143053 7.422990 3.189382 17 6 0 0.394799 8.152326 2.280216 18 6 0 0.400852 9.543130 2.241566 19 6 0 1.244332 10.245343 3.100968 20 6 0 2.002877 9.507862 3.968199 21 6 0 2.504857 7.845053 6.456861 22 6 0 2.152911 7.130011 7.577835 23 6 0 1.702520 5.512562 9.331955 24 6 0 1.608809 6.869669 9.726189 25 6 0 1.262556 7.335235 11.081233 26 6 0 1.123405 6.436204 12.149348 27 6 0 0.797083 6.891061 13.418649 28 6 0 0.603609 8.262256 13.637840 29 6 0 0.741238 9.170370 12.576455 30 6 0 1.068795 8.706421 11.312486 31 6 0 0.265953 8.735623 14.944119 32 1 0 5.516103 7.825904 0.523716 33 1 0 4.903178 5.030677 3.557519 34 1 0 1.090452 6.343523 3.152078 35 1 0 -0.283086 10.043105 1.559571 36 1 0 2.529591 8.920244 6.588317 37 1 0 1.540512 4.636017 9.941016 38 1 0 1.274060 5.374263 12.005859 39 1 0 0.693725 6.190928 14.237398 40 1 0 0.591418 10.228807 12.746598 41 1 0 1.174729 9.404082 10.492779 42 1 0 4.655365 8.574222 4.992246 43 1 0 4.927861 6.911299 5.553275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.100031 0.000000 3 F 5.701423 5.461685 0.000000 4 O 2.805572 4.977085 4.266846 0.000000 5 H 2.887704 4.418508 4.609833 0.965529 0.000000 6 N 6.847877 5.915686 5.702327 4.255829 4.803540 7 N 6.523017 5.523626 3.685924 4.029474 4.647377 8 N 5.302963 5.591992 3.768208 2.881900 3.636164 9 N 2.614156 7.675573 4.768962 4.219272 4.365480 10 N 9.349782 14.684433 11.635048 11.742232 11.762881 11 C 7.283922 5.699754 4.943612 4.643059 5.189158 12 C 5.571255 5.826092 5.057316 3.098671 3.779467 13 C 4.260381 5.892121 3.023297 2.362401 3.211925 14 C 3.354110 4.929223 2.868500 1.418759 1.973644 15 C 4.566879 3.634432 2.375810 2.480508 2.530866 16 C 5.066250 2.357626 3.645641 2.810389 2.461137 17 C 6.346254 1.369517 4.092846 4.195421 3.793092 18 C 7.099816 2.383984 3.635385 5.090878 4.822881 19 C 6.779469 3.652482 2.376317 4.934921 4.879147 20 C 5.595160 4.066249 1.398521 3.791473 3.899274 21 C 2.820759 5.835981 2.897637 2.403143 2.758839 22 C 1.786392 6.682042 4.201787 2.872674 3.078488 23 C 1.680284 8.421454 6.624592 4.436374 4.465104 24 C 2.574554 8.572659 6.085913 4.913967 4.988838 25 C 4.003497 9.810216 7.100600 6.378248 6.431580 26 C 4.675789 10.891023 8.449975 7.311112 7.337021 27 C 6.057227 12.077157 9.475222 8.657006 8.675974 28 C 6.774561 12.290712 9.345318 9.163047 9.194758 29 C 6.336998 11.350073 8.148826 8.444905 8.497352 30 C 5.033216 10.084407 6.938681 7.061553 7.127770 31 C 8.197628 13.605686 10.594705 10.588785 10.613717 32 H 8.329717 6.003342 5.520576 5.655307 6.137783 33 H 5.015130 6.221524 5.653031 2.822627 3.505953 34 H 4.774685 2.551372 4.551239 2.475904 1.935789 35 H 8.098064 2.591382 4.547365 6.131785 5.802099 36 H 3.766723 6.126401 2.229778 3.383446 3.714796 37 H 2.410375 9.190079 7.691410 5.208949 5.188036 38 H 4.376537 10.924226 8.824253 7.143435 7.156903 39 H 6.732123 12.931744 10.494000 9.428701 9.433885 40 H 7.175256 11.707784 8.291203 9.083196 9.142647 41 H 5.006097 9.417724 6.014518 6.653041 6.740701 42 H 4.926688 6.299952 2.374419 3.316173 4.087033 43 H 3.878006 6.775529 3.911871 2.529162 3.480177 6 7 8 9 10 6 N 0.000000 7 N 2.260658 0.000000 8 N 2.193100 1.362443 0.000000 9 N 8.033722 6.957450 6.030667 0.000000 10 N 15.568594 14.392674 13.526569 7.617076 0.000000 11 C 1.363619 1.320507 2.095756 8.045447 15.555489 12 C 1.322605 2.213250 1.350012 6.806529 14.306278 13 C 3.608254 2.452376 1.450198 4.651928 12.092212 14 C 4.400640 3.416849 2.507713 3.795304 11.404925 15 C 4.604683 3.363803 3.010707 4.683067 12.127108 16 C 4.650957 3.934615 3.651266 5.609068 12.973537 17 C 5.397554 4.574359 4.649894 6.639869 13.759728 18 C 6.071688 4.791803 5.133333 6.903866 13.771082 19 C 6.030073 4.328437 4.701480 6.206125 13.008524 20 C 5.315386 3.577181 3.659001 5.096405 12.204802 21 C 5.817587 4.638900 3.789477 2.380868 9.950152 22 C 6.766521 5.857662 4.848254 1.348234 8.919387 23 C 8.461449 7.974545 6.795566 2.304881 7.771254 24 C 8.881946 8.033760 6.991556 1.332193 6.857979 25 C 10.303427 9.348163 8.357703 2.443588 5.384099 26 C 11.267207 10.489663 9.417314 3.717128 4.827326 27 C 12.589886 11.720253 10.690787 4.866156 3.503399 28 C 13.027551 11.932752 11.018193 5.077951 2.585918 29 C 12.210810 10.948605 10.133889 4.240222 3.504826 30 C 10.845269 9.625052 8.784226 2.855305 4.827127 31 C 14.430651 13.287101 12.401284 6.477406 1.156075 32 H 2.155756 2.100407 3.136845 8.999992 16.483183 33 H 2.149342 3.240099 2.136950 6.597103 13.987199 34 H 4.486074 4.297875 3.787364 5.813465 13.190082 35 H 6.896334 5.676052 6.132460 7.842861 14.472669 36 H 6.326875 4.800929 4.203217 2.550964 9.749636 37 H 9.172677 8.868001 7.638012 3.337799 7.694391 38 H 11.090396 10.527467 9.371118 4.068385 5.622949 39 H 13.363887 12.606461 11.528718 5.822934 3.488740 40 H 12.727704 11.313084 10.602560 4.881045 3.489292 41 H 10.289126 8.912424 8.178668 2.509981 5.639885 42 H 4.211604 2.524938 2.058795 4.757049 11.966938 43 H 3.969993 3.249302 2.076483 4.507016 11.762784 11 12 13 14 15 11 C 0.000000 12 C 2.100836 0.000000 13 C 3.489937 2.530964 0.000000 14 C 4.369382 3.321207 1.562536 0.000000 15 C 4.276629 3.880587 2.591205 1.565457 0.000000 16 C 4.485855 4.131942 3.638635 2.571952 1.400748 17 C 5.020369 5.151573 4.780367 3.836655 2.394326 18 C 5.401739 5.885378 5.163083 4.374686 2.809248 19 C 5.218302 5.712529 4.498108 3.889473 2.455052 20 C 4.641880 4.761653 3.212769 2.602729 1.397307 21 C 5.723644 4.682579 2.493779 1.487930 2.451710 22 C 6.863119 5.534984 3.549936 2.576860 3.639899 23 C 8.832737 7.166638 5.603770 4.741202 5.869331 24 C 9.046028 7.605439 5.653473 4.806832 5.795210 25 C 10.413137 9.028452 6.976112 6.183438 7.082210 26 C 11.493890 9.965517 8.073631 7.307321 8.287753 27 C 12.766663 11.291392 9.315583 8.574366 9.493643 28 C 13.061272 11.759251 9.598341 8.872873 9.658599 29 C 12.127463 10.983673 8.701404 7.979041 8.651906 30 C 10.784032 9.618410 7.361065 6.603553 7.314722 31 C 14.436494 13.165747 10.972087 10.269679 11.016965 32 H 1.079477 3.142448 4.476664 5.322601 5.025446 33 H 3.157805 1.078050 2.862716 3.445390 4.284516 34 H 4.636695 3.927020 3.887557 2.811059 2.186266 35 H 6.178586 6.834783 6.232548 5.458989 3.893804 36 H 6.009519 5.291197 2.897009 2.199502 2.693604 37 H 9.652878 7.878650 6.515070 5.687493 6.831194 38 H 11.443708 9.778698 8.099890 7.342938 8.417295 39 H 13.613175 12.053687 10.180030 9.451947 10.418874 40 H 12.537357 11.541187 9.169070 8.480125 9.028982 41 H 10.114614 9.113515 6.759081 6.012281 6.591517 42 H 3.766419 3.335544 1.085674 2.192622 2.868479 43 H 4.117234 2.753394 1.090303 2.160950 3.513092 16 17 18 19 20 16 C 0.000000 17 C 1.385063 0.000000 18 C 2.438076 1.391354 0.000000 19 C 2.825553 2.403344 1.393963 0.000000 20 C 2.385905 2.696790 2.355629 1.367976 0.000000 21 C 3.564978 4.689470 5.007896 4.314202 3.034857 22 C 4.512667 5.674580 6.112988 5.529299 4.325062 23 C 6.457084 7.642350 8.259142 7.838007 6.694962 24 C 6.576697 7.652552 8.039039 7.444567 6.345849 25 C 7.893243 8.881359 9.151887 8.494332 7.474198 26 C 9.014162 10.043690 10.408613 9.818215 8.782924 27 C 10.248929 11.216832 11.494244 10.858443 9.879909 28 C 10.495982 11.360076 11.469822 10.740989 9.849439 29 C 9.556774 10.352245 10.347210 9.549530 8.706762 30 C 8.224204 9.074316 9.133884 8.356323 7.446702 31 C 11.860276 12.677984 12.728909 11.979011 11.139304 32 H 5.137283 5.423983 5.662655 5.544721 5.199634 33 H 4.471825 5.630424 6.508833 6.386574 5.350289 34 H 1.081392 2.125052 3.397362 3.905188 3.392877 35 H 3.399289 2.133988 1.087595 2.179406 3.363570 36 H 3.964469 4.868960 4.879935 3.945805 2.736374 37 H 7.315035 8.506759 9.201093 8.850905 7.721606 38 H 9.052332 10.152777 10.652857 10.150143 9.067624 39 H 11.125579 12.120670 12.458853 11.864296 10.870712 40 H 9.975835 10.672188 10.529110 9.667717 8.920329 41 H 7.567386 8.343943 8.288591 7.439855 6.577746 42 H 4.112418 5.068089 5.158091 4.243197 2.992666 43 H 4.491613 5.727278 6.195786 5.540582 4.220206 21 22 23 24 25 21 C 0.000000 22 C 1.375403 0.000000 23 C 3.788195 2.428153 0.000000 24 C 3.527433 2.231424 1.416313 0.000000 25 C 4.815396 3.620586 2.564309 1.474037 0.000000 26 C 6.024754 4.737086 3.020959 2.509025 1.403029 27 C 7.231395 6.000873 4.406943 3.780689 2.424350 28 C 7.440112 6.356570 5.225809 4.272088 2.798182 29 C 6.505094 5.580510 4.983012 3.764295 2.423878 30 C 5.136275 4.196189 3.811148 2.486284 1.403984 31 C 8.822661 7.771792 6.629347 5.701915 4.228025 32 H 6.653584 7.845758 9.873197 10.043249 11.392742 33 H 4.698812 5.304159 6.619707 7.230992 8.670143 34 H 3.895732 4.618950 6.265460 6.615471 7.992784 35 H 6.048762 7.116158 9.212947 8.963460 10.019162 36 H 1.083480 2.079897 4.452403 3.859915 4.929901 37 H 4.833964 3.489937 1.079599 2.244998 2.943320 38 H 6.197664 4.843803 2.711544 2.746851 2.168059 39 H 8.158007 6.881924 5.053832 4.652856 3.405053 40 H 6.993162 6.225505 5.927673 4.630524 3.405382 41 H 4.526416 3.824283 4.095120 2.683157 2.152700 42 H 2.702123 3.877279 6.076687 5.881941 7.079689 43 H 2.749420 3.441951 5.161173 5.332078 6.646239 26 27 28 29 30 26 C 0.000000 27 C 1.387266 0.000000 28 C 2.412523 1.402018 0.000000 29 C 2.793589 2.430568 1.403621 0.000000 30 C 2.420166 2.793793 2.412665 1.385698 0.000000 31 C 3.719314 2.451850 1.429843 2.453719 3.719431 32 H 12.505293 13.763080 14.010826 13.033627 11.702624 33 H 9.491138 10.842644 11.425510 10.761041 9.399633 34 H 8.997807 10.285345 10.670977 9.845399 8.495647 35 H 11.275253 12.318274 12.241007 11.098767 9.936481 36 H 6.250830 7.332981 7.337447 6.254483 4.949487 37 H 2.879476 4.210919 5.262500 5.305162 4.321069 38 H 1.082129 2.127006 3.384283 3.875553 3.409718 39 H 2.145865 1.082228 2.158237 3.411461 3.876014 40 H 3.876023 3.410938 2.159117 1.082443 2.145279 41 H 3.399288 3.875385 3.394312 2.141084 1.081607 42 H 8.262564 9.419323 9.553029 8.555467 7.268177 43 H 7.629401 8.884134 9.267385 8.482704 7.161240 31 32 33 34 35 31 C 0.000000 32 H 15.373343 0.000000 33 H 12.840761 4.170483 0.000000 34 H 12.060438 5.356503 4.052755 0.000000 35 H 13.459461 6.294408 7.484221 4.255537 0.000000 36 H 8.658959 6.848081 5.472512 4.529719 5.870286 37 H 6.592595 10.708232 7.225808 7.014827 10.139562 38 H 4.576941 12.483793 9.201250 8.908570 11.547629 39 H 2.675428 14.628518 11.538001 11.093466 13.286110 40 H 2.676682 13.394973 11.403990 10.363362 11.222692 41 H 4.592074 10.987283 9.006988 7.953616 9.073907 42 H 10.878087 4.611790 3.831000 4.590298 6.191056 43 H 10.641874 5.145774 2.742333 4.562217 7.274053 36 37 38 39 40 36 H 0.000000 37 H 5.529328 0.000000 38 H 6.595461 2.208978 0.000000 39 H 8.326344 4.646902 2.446118 0.000000 40 H 6.587357 6.328615 4.957952 4.305510 0.000000 41 H 4.161078 4.813802 4.305662 4.957610 2.469842 42 H 2.680688 7.049971 8.418060 10.336707 8.909730 43 H 3.295280 5.991937 7.572885 9.688179 9.030752 41 42 43 41 H 0.000000 42 H 6.561963 0.000000 43 H 6.685706 1.776041 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): 0.3066943 0.0580284 0.0548001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94189 -24.69376 -24.68255 -19.17105 -14.41767 Alpha occ. eigenvalues -- -14.36729 -14.35369 -14.33531 -14.32207 -10.29919 Alpha occ. eigenvalues -- -10.28699 -10.27088 -10.26969 -10.26359 -10.25806 Alpha occ. eigenvalues -- -10.25373 -10.25198 -10.24691 -10.24086 -10.23519 Alpha occ. eigenvalues -- -10.23189 -10.22949 -10.21928 -10.21569 -10.21491 Alpha occ. eigenvalues -- -10.21269 -10.20820 -10.19547 -10.18382 -10.15317 Alpha occ. eigenvalues -- -8.02686 -5.98904 -5.98532 -5.98415 -1.22840 Alpha occ. eigenvalues -- -1.21261 -1.09866 -1.08252 -1.02124 -0.93719 Alpha occ. eigenvalues -- -0.92504 -0.90264 -0.88047 -0.86421 -0.86018 Alpha occ. eigenvalues -- -0.85352 -0.82182 -0.78942 -0.78753 -0.75931 Alpha occ. eigenvalues -- -0.74884 -0.73567 -0.68755 -0.67840 -0.64898 Alpha occ. eigenvalues -- -0.64659 -0.63118 -0.62120 -0.61906 -0.60891 Alpha occ. eigenvalues -- -0.59761 -0.58296 -0.56674 -0.56155 -0.54544 Alpha occ. eigenvalues -- -0.53594 -0.52922 -0.51926 -0.51016 -0.50615 Alpha occ. eigenvalues -- -0.49597 -0.48506 -0.47665 -0.47446 -0.47079 Alpha occ. eigenvalues -- -0.46991 -0.45847 -0.45638 -0.45050 -0.44681 Alpha occ. eigenvalues -- -0.44199 -0.43821 -0.43342 -0.42647 -0.42541 Alpha occ. eigenvalues -- -0.42164 -0.40624 -0.39856 -0.39277 -0.39019 Alpha occ. eigenvalues -- -0.38809 -0.38107 -0.37299 -0.36142 -0.35939 Alpha occ. eigenvalues -- -0.35027 -0.34279 -0.33916 -0.33193 -0.32862 Alpha occ. eigenvalues -- -0.30950 -0.30103 -0.29272 -0.28647 -0.27491 Alpha occ. eigenvalues -- -0.26560 -0.24766 -0.20377 Alpha virt. eigenvalues -- -0.17277 -0.09394 -0.04782 -0.03683 -0.02302 Alpha virt. eigenvalues -- -0.02110 -0.01817 -0.01266 -0.00632 -0.00456 Alpha virt. eigenvalues -- 0.00296 0.00478 0.00733 0.00880 0.01161 Alpha virt. eigenvalues -- 0.01319 0.01994 0.02177 0.02602 0.02875 Alpha virt. eigenvalues -- 0.03103 0.03424 0.03816 0.04013 0.04527 Alpha virt. eigenvalues -- 0.04698 0.04990 0.05272 0.05783 0.05935 Alpha virt. eigenvalues -- 0.06239 0.06406 0.06680 0.07011 0.07349 Alpha virt. eigenvalues -- 0.07571 0.07801 0.08138 0.08397 0.08531 Alpha virt. eigenvalues -- 0.08801 0.09342 0.09792 0.09819 0.10088 Alpha virt. eigenvalues -- 0.10435 0.10521 0.10632 0.10827 0.11307 Alpha virt. eigenvalues -- 0.11446 0.11702 0.12110 0.12243 0.12402 Alpha virt. eigenvalues -- 0.12570 0.12715 0.12875 0.13003 0.13055 Alpha virt. eigenvalues -- 0.13248 0.13496 0.13593 0.13839 0.13970 Alpha virt. eigenvalues -- 0.14144 0.14328 0.14536 0.14816 0.14881 Alpha virt. eigenvalues -- 0.15373 0.15603 0.15743 0.16012 0.16091 Alpha virt. eigenvalues -- 0.16490 0.16693 0.16909 0.17362 0.17534 Alpha virt. eigenvalues -- 0.17875 0.18221 0.18405 0.18518 0.18715 Alpha virt. eigenvalues -- 0.18788 0.18991 0.19255 0.19583 0.19769 Alpha virt. eigenvalues -- 0.20002 0.20283 0.20523 0.20637 0.20998 Alpha virt. eigenvalues -- 0.21140 0.21615 0.21862 0.22208 0.22441 Alpha virt. eigenvalues -- 0.22670 0.22708 0.22914 0.23295 0.23344 Alpha virt. eigenvalues -- 0.23708 0.23911 0.24043 0.24197 0.24428 Alpha virt. eigenvalues -- 0.24852 0.25006 0.25209 0.25681 0.25746 Alpha virt. eigenvalues -- 0.25887 0.26099 0.26368 0.26540 0.26829 Alpha virt. eigenvalues -- 0.27073 0.27288 0.27505 0.27934 0.28231 Alpha virt. eigenvalues -- 0.28453 0.28664 0.28858 0.29106 0.29324 Alpha virt. eigenvalues -- 0.29939 0.29999 0.30274 0.30413 0.30688 Alpha virt. eigenvalues -- 0.30970 0.31103 0.31299 0.31638 0.32095 Alpha virt. eigenvalues -- 0.32397 0.32727 0.33203 0.33343 0.33820 Alpha virt. eigenvalues -- 0.34151 0.34533 0.34695 0.34986 0.35188 Alpha virt. eigenvalues -- 0.35693 0.36022 0.36137 0.36666 0.36866 Alpha virt. eigenvalues -- 0.37121 0.37316 0.37910 0.38409 0.38840 Alpha virt. eigenvalues -- 0.38976 0.39735 0.40140 0.40482 0.40904 Alpha virt. eigenvalues -- 0.41488 0.41782 0.42124 0.42732 0.43170 Alpha virt. eigenvalues -- 0.43468 0.43761 0.44156 0.44415 0.45313 Alpha virt. eigenvalues -- 0.45577 0.45844 0.46784 0.47195 0.47835 Alpha virt. eigenvalues -- 0.48590 0.49028 0.49875 0.50467 0.50979 Alpha virt. eigenvalues -- 0.52170 0.52425 0.52971 0.53457 0.54226 Alpha virt. eigenvalues -- 0.54417 0.55224 0.56024 0.56474 0.57080 Alpha virt. eigenvalues -- 0.57162 0.57386 0.58724 0.59097 0.59530 Alpha virt. eigenvalues -- 0.59769 0.60178 0.60323 0.60673 0.61360 Alpha virt. eigenvalues -- 0.61599 0.62147 0.62356 0.62776 0.62875 Alpha virt. eigenvalues -- 0.63215 0.63673 0.64130 0.64374 0.64562 Alpha virt. eigenvalues -- 0.65132 0.65909 0.66352 0.66685 0.67383 Alpha virt. eigenvalues -- 0.67594 0.68013 0.68541 0.68785 0.69312 Alpha virt. eigenvalues -- 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Alpha virt. eigenvalues -- 2.33948 2.34824 2.37724 2.38806 2.38970 Alpha virt. eigenvalues -- 2.40944 2.41809 2.42302 2.43248 2.43978 Alpha virt. eigenvalues -- 2.45133 2.45779 2.47605 2.50452 2.52189 Alpha virt. eigenvalues -- 2.56932 2.58168 2.59080 2.59243 2.59522 Alpha virt. eigenvalues -- 2.60497 2.60990 2.61435 2.62492 2.63229 Alpha virt. eigenvalues -- 2.64557 2.66018 2.66419 2.66981 2.67156 Alpha virt. eigenvalues -- 2.68194 2.69030 2.69315 2.70923 2.71335 Alpha virt. eigenvalues -- 2.71395 2.72377 2.73632 2.73845 2.76022 Alpha virt. eigenvalues -- 2.76353 2.76697 2.78072 2.78350 2.79007 Alpha virt. eigenvalues -- 2.79233 2.79688 2.80981 2.82525 2.82858 Alpha virt. eigenvalues -- 2.83674 2.84910 2.85245 2.86617 2.87332 Alpha virt. eigenvalues -- 2.88465 2.88601 2.89557 2.90752 2.91867 Alpha virt. eigenvalues -- 2.92065 2.93029 2.95110 2.96411 2.96596 Alpha virt. eigenvalues -- 2.97025 2.98815 2.99526 3.01412 3.01794 Alpha virt. eigenvalues -- 3.04284 3.06231 3.06292 3.07029 3.07784 Alpha virt. eigenvalues -- 3.09695 3.10531 3.11524 3.11735 3.12703 Alpha virt. eigenvalues -- 3.13249 3.14834 3.17605 3.19015 3.19125 Alpha virt. eigenvalues -- 3.19629 3.20480 3.24074 3.25739 3.26530 Alpha virt. eigenvalues -- 3.31025 3.33566 3.35780 3.38624 3.41915 Alpha virt. eigenvalues -- 3.42199 3.45456 3.46923 3.50653 3.51444 Alpha virt. eigenvalues -- 3.53709 3.56555 3.56834 3.60710 3.63752 Alpha virt. eigenvalues -- 3.66251 3.66789 3.67079 3.71342 3.74687 Alpha virt. eigenvalues -- 3.78510 3.80304 3.81236 3.82933 3.84485 Alpha virt. eigenvalues -- 3.85662 3.86737 3.89243 3.89935 3.91293 Alpha virt. eigenvalues -- 3.93253 3.94829 3.95387 3.96651 3.96774 Alpha virt. eigenvalues -- 3.98860 3.99930 4.01596 4.04030 4.05164 Alpha virt. eigenvalues -- 4.07828 4.10780 4.12210 4.13260 4.14421 Alpha virt. eigenvalues -- 4.17309 4.19233 4.23450 4.28685 4.42199 Alpha virt. eigenvalues -- 4.46871 4.55153 4.60201 4.63826 4.80106 Alpha virt. eigenvalues -- 4.81523 4.82074 4.84835 4.86657 5.06972 Alpha virt. eigenvalues -- 5.11489 5.19927 5.42977 5.44790 5.69888 Alpha virt. eigenvalues -- 6.34368 6.41485 6.45204 6.52595 6.68586 Alpha virt. eigenvalues -- 6.78137 8.01419 17.24848 17.48363 17.51612 Alpha virt. eigenvalues -- 23.51058 23.57537 23.68860 23.75937 23.79294 Alpha virt. eigenvalues -- 23.86524 23.87280 23.90844 23.92446 23.93325 Alpha virt. eigenvalues -- 23.93520 23.94347 23.97944 24.00275 24.05680 Alpha virt. eigenvalues -- 24.06248 24.08430 24.09247 24.15136 24.16576 Alpha virt. eigenvalues -- 24.44243 35.47044 35.53001 35.62323 35.67684 Alpha virt. eigenvalues -- 35.87622 49.95805 66.80165 66.84542 189.19214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.095669 -0.000244 -0.001101 0.093416 -0.100022 -0.001980 2 F -0.000244 9.197028 0.000458 -0.000110 0.002252 0.000190 3 F -0.001101 0.000458 9.136995 -0.002350 -0.001421 -0.000161 4 O 0.093416 -0.000110 -0.002350 7.922071 0.200876 0.003480 5 H -0.100022 0.002252 -0.001421 0.200876 0.550322 -0.000701 6 N -0.001980 0.000190 -0.000161 0.003480 -0.000701 6.678757 7 N 0.008741 0.000309 -0.007837 0.015231 -0.010601 -0.031426 8 N 0.048632 -0.000486 0.000906 0.069993 -0.045869 -0.002405 9 N 0.188621 -0.000001 -0.002709 0.001245 -0.004226 -0.000102 10 N 0.000026 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000850 -0.001046 -0.000251 -0.004263 0.000713 0.272023 12 C 0.014703 -0.001284 0.000093 -0.003722 0.003632 0.355338 13 C -0.244219 0.000388 0.033987 -0.431554 0.246139 0.018354 14 C -0.212169 0.016134 -0.191480 0.604093 -0.011648 0.051996 15 C 0.228103 -0.047156 -0.737952 0.037617 -0.060443 -0.037829 16 C -0.058811 -0.252706 -0.000985 0.104150 -0.105612 -0.008392 17 C -0.098599 0.477759 -0.038123 0.049163 -0.031618 0.011982 18 C -0.010172 -0.171369 0.113940 -0.003166 0.018886 -0.003317 19 C 0.082951 -0.004269 -0.387035 0.081877 -0.050207 0.003641 20 C 0.231397 0.007180 0.961622 0.048839 -0.055888 -0.008053 21 C -0.553046 0.004641 0.150450 -0.108587 0.009414 0.023251 22 C -1.699928 0.000169 0.101119 -0.462075 0.119352 0.019084 23 C -5.416394 0.000042 0.001219 0.005140 0.023695 -0.000255 24 C 3.715568 -0.000025 -0.007315 -0.086995 0.069250 0.000536 25 C 0.440243 0.000002 -0.000343 -0.000250 0.007767 0.000004 26 C -0.610654 0.000001 0.000034 -0.003241 0.008083 0.000002 27 C -0.314335 0.000000 0.000007 -0.000102 0.000941 -0.000000 28 C -0.040775 0.000000 -0.000003 0.000006 -0.000116 0.000000 29 C 0.123519 -0.000000 -0.000063 0.000543 -0.001893 -0.000001 30 C 0.757101 -0.000003 0.000133 0.004357 -0.008076 -0.000007 31 C -0.021681 -0.000000 -0.000000 0.000002 -0.000008 -0.000000 32 H 0.000137 -0.000109 -0.000046 -0.000217 0.000263 -0.070647 33 H 0.002308 -0.000074 -0.000181 -0.002145 -0.000145 -0.052153 34 H 0.018859 -0.026378 0.000223 0.012776 -0.042317 0.002885 35 H -0.000071 -0.005290 0.004310 -0.000524 0.000177 -0.000203 36 H 0.023905 -0.000309 0.017209 0.025080 0.008629 -0.000876 37 H -0.262228 0.000001 -0.000002 -0.000772 -0.002595 0.000002 38 H 0.052362 -0.000000 0.000003 0.000055 0.000477 -0.000000 39 H -0.001566 -0.000000 -0.000000 0.000001 -0.000002 -0.000000 40 H -0.000873 0.000000 0.000002 0.000000 0.000014 -0.000000 41 H 0.008248 -0.000000 -0.000007 0.000044 -0.000158 0.000002 42 H -0.011572 0.000085 -0.026002 0.001600 -0.005019 0.008057 43 H -0.044140 0.000011 0.009209 0.004505 0.004979 -0.000134 7 8 9 10 11 12 1 S 0.008741 0.048632 0.188621 0.000026 -0.000850 0.014703 2 F 0.000309 -0.000486 -0.000001 -0.000000 -0.001046 -0.001284 3 F -0.007837 0.000906 -0.002709 0.000000 -0.000251 0.000093 4 O 0.015231 0.069993 0.001245 -0.000000 -0.004263 -0.003722 5 H -0.010601 -0.045869 -0.004226 0.000000 0.000713 0.003632 6 N -0.031426 -0.002405 -0.000102 -0.000000 0.272023 0.355338 7 N 6.996970 0.121174 0.001390 0.000000 0.186331 0.002898 8 N 0.121174 8.015317 0.003352 0.000000 -0.217432 0.303257 9 N 0.001390 0.003352 7.072230 -0.000000 0.000269 0.003208 10 N 0.000000 0.000000 -0.000000 6.973185 -0.000000 -0.000000 11 C 0.186331 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-0.022130 21 C -0.192736 1.472808 11.718445 0.216248 0.400018 1.095422 22 C -0.043589 1.354538 0.216248 24.825322 1.248163 -7.847438 23 C -0.024187 -0.062046 0.400018 1.248163 18.875884 -6.881903 24 C -0.081017 -0.022130 1.095422 -7.847438 -6.881903 18.077724 25 C -0.012400 0.023631 -0.006223 -0.412291 -1.053529 1.018092 26 C -0.003731 -0.002809 0.284524 -2.012505 1.089041 -0.395053 27 C 0.000070 -0.001470 0.027223 0.656051 -0.436964 0.088479 28 C 0.000093 0.002302 -0.027672 -0.106989 -0.221459 -0.808252 29 C 0.004535 -0.010477 0.091801 -0.304298 0.256950 0.118464 30 C 0.013817 0.027234 -0.420527 0.120967 -2.571355 0.159561 31 C -0.000006 -0.000007 -0.003620 0.050077 -0.018238 0.355273 32 H 0.004708 -0.003612 0.001094 0.000741 0.000033 0.000036 33 H -0.003293 0.010371 0.011013 -0.000574 -0.002715 0.001470 34 H 0.058471 0.105173 0.062267 0.041378 0.002212 -0.009747 35 H -0.213236 0.186676 -0.003465 -0.003532 0.000077 -0.000162 36 H 0.129410 0.180449 0.246706 0.096743 -0.030785 -0.088225 37 H 0.000562 0.000966 0.004393 0.189238 0.658972 -0.270776 38 H -0.000183 -0.000078 0.005044 -0.095283 -0.077362 0.005365 39 H 0.000007 -0.000003 -0.000206 0.008967 0.016912 0.006023 40 H -0.000134 -0.000320 0.002240 0.003679 0.005576 0.002836 41 H 0.002401 0.004226 -0.003980 -0.021262 0.003073 0.024075 42 H 0.015116 -0.014401 0.172705 0.119208 0.002132 0.019555 43 H -0.025759 -0.094317 -0.111112 -0.069428 0.051112 -0.058320 25 26 27 28 29 30 1 S 0.440243 -0.610654 -0.314335 -0.040775 0.123519 0.757101 2 F 0.000002 0.000001 0.000000 0.000000 -0.000000 -0.000003 3 F -0.000343 0.000034 0.000007 -0.000003 -0.000063 0.000133 4 O -0.000250 -0.003241 -0.000102 0.000006 0.000543 0.004357 5 H 0.007767 0.008083 0.000941 -0.000116 -0.001893 -0.008076 6 N 0.000004 0.000002 -0.000000 0.000000 -0.000001 -0.000007 7 N 0.000031 -0.000008 0.000002 0.000000 0.000002 0.000048 8 N -0.001130 -0.000389 0.000014 0.000005 0.000135 0.001496 9 N -0.430972 -0.251286 -0.053971 0.007277 0.193737 0.515446 10 N 0.044118 0.043825 -0.044870 0.951984 0.038477 0.004198 11 C 0.000025 0.000034 -0.000000 0.000001 -0.000000 -0.000008 12 C -0.000382 -0.000170 0.000006 0.000002 0.000097 0.000686 13 C -0.000556 -0.004241 -0.003207 -0.000186 0.001310 -0.011796 14 C -0.161426 -0.096267 0.046297 -0.010188 0.045968 0.038097 15 C 0.057048 0.042883 0.004959 0.000262 0.001237 -0.013285 16 C -0.015822 -0.000022 0.001185 -0.000059 0.002944 -0.002339 17 C -0.006862 -0.000851 0.000142 -0.000139 0.000887 -0.002369 18 C 0.003108 0.000863 0.000039 0.000086 -0.000607 -0.000355 19 C -0.012400 -0.003731 0.000070 0.000093 0.004535 0.013817 20 C 0.023631 -0.002809 -0.001470 0.002302 -0.010477 0.027234 21 C -0.006223 0.284524 0.027223 -0.027672 0.091801 -0.420527 22 C -0.412291 -2.012505 0.656051 -0.106989 -0.304298 0.120967 23 C -1.053529 1.089041 -0.436964 -0.221459 0.256950 -2.571355 24 C 1.018092 -0.395053 0.088479 -0.808252 0.118464 0.159561 25 C 10.042017 1.278828 -2.795533 0.512879 -1.803829 0.534572 26 C 1.278828 10.050401 -0.544329 0.898400 -1.004385 -0.919329 27 C -2.795533 -0.544329 11.948814 -1.122137 -2.108926 -0.531534 28 C 0.512879 0.898400 -1.122137 16.183813 0.012456 -0.000856 29 C -1.803829 -1.004385 -2.108926 0.012456 12.202691 -1.208583 30 C 0.534572 -0.919329 -0.531534 -0.000856 -1.208583 9.738477 31 C -2.108412 -1.750731 1.595176 -12.313688 -0.494354 -0.292778 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000001 33 H 0.000194 -0.000012 0.000002 -0.000001 -0.000011 0.000019 34 H -0.001238 -0.000630 -0.000094 0.000043 0.000095 0.001004 35 H 0.000066 0.000016 0.000002 0.000001 -0.000016 -0.000036 36 H 0.059460 0.007755 0.005780 -0.000983 -0.039392 -0.027025 37 H -0.089050 -0.004604 0.047455 0.000577 -0.004154 -0.079699 38 H -0.038359 0.528628 0.010482 -0.002181 -0.049320 0.015025 39 H 0.072194 -0.030794 0.256961 -0.002200 0.084280 0.011230 40 H 0.047658 0.028376 0.055796 -0.033406 0.298190 -0.028073 41 H -0.082426 -0.015851 -0.037202 -0.044903 0.056695 0.431480 42 H -0.000610 0.000309 -0.000270 -0.000090 -0.000341 -0.001728 43 H -0.002575 0.000395 0.000507 -0.000123 0.000311 -0.003386 31 32 33 34 35 36 1 S -0.021681 0.000137 0.002308 0.018859 -0.000071 0.023905 2 F -0.000000 -0.000109 -0.000074 -0.026378 -0.005290 -0.000309 3 F -0.000000 -0.000046 -0.000181 0.000223 0.004310 0.017209 4 O 0.000002 -0.000217 -0.002145 0.012776 -0.000524 0.025080 5 H -0.000008 0.000263 -0.000145 -0.042317 0.000177 0.008629 6 N -0.000000 -0.070647 -0.052153 0.002885 -0.000203 -0.000876 7 N 0.000000 -0.076599 0.006714 0.004138 0.001718 -0.000837 8 N -0.000000 0.013407 -0.082931 0.015948 -0.000576 -0.002893 9 N -0.003373 -0.000001 -0.000422 0.001081 0.000068 -0.071171 10 N -0.772595 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 11 C 0.000000 0.438060 0.024927 0.009140 0.000537 0.000681 12 C 0.000000 0.021184 0.424162 -0.014959 0.000087 -0.002789 13 C 0.000083 0.012439 0.002441 -0.095675 -0.002717 -0.029391 14 C -0.000330 -0.005854 0.004994 -0.124021 -0.010288 -0.222604 15 C -0.000254 0.001150 0.020108 -0.165946 -0.006618 -0.074576 16 C 0.000041 -0.000141 -0.011236 0.494099 -0.084149 -0.016860 17 C 0.000002 -0.006142 -0.013791 -0.032213 -0.310746 -0.027335 18 C 0.000000 -0.004526 0.000646 -0.087445 0.644480 0.004981 19 C -0.000006 0.004708 -0.003293 0.058471 -0.213236 0.129410 20 C -0.000007 -0.003612 0.010371 0.105173 0.186676 0.180449 21 C -0.003620 0.001094 0.011013 0.062267 -0.003465 0.246706 22 C 0.050077 0.000741 -0.000574 0.041378 -0.003532 0.096743 23 C -0.018238 0.000033 -0.002715 0.002212 0.000077 -0.030785 24 C 0.355273 0.000036 0.001470 -0.009747 -0.000162 -0.088225 25 C -2.108412 0.000001 0.000194 -0.001238 0.000066 0.059460 26 C -1.750731 0.000000 -0.000012 -0.000630 0.000016 0.007755 27 C 1.595176 -0.000000 0.000002 -0.000094 0.000002 0.005780 28 C -12.313688 0.000000 -0.000001 0.000043 0.000001 -0.000983 29 C -0.494354 0.000000 -0.000011 0.000095 -0.000016 -0.039392 30 C -0.292778 0.000001 0.000019 0.001004 -0.000036 -0.027025 31 C 23.709635 0.000000 0.000000 0.000002 -0.000000 -0.001027 32 H 0.000000 0.471760 0.000510 -0.000461 -0.000192 0.000217 33 H 0.000000 0.000510 0.462766 -0.002760 -0.000023 -0.000174 34 H 0.000002 -0.000461 -0.002760 0.583170 -0.003022 -0.007012 35 H -0.000000 -0.000192 -0.000023 -0.003022 0.583317 0.000172 36 H -0.001027 0.000217 -0.000174 -0.007012 0.000172 0.564432 37 H 0.003352 -0.000000 -0.000244 0.000665 -0.000002 0.000886 38 H 0.040087 0.000000 0.000019 -0.000070 0.000000 -0.000377 39 H -0.132444 -0.000000 -0.000000 -0.000000 -0.000000 0.000025 40 H -0.088269 -0.000000 0.000000 -0.000004 0.000000 0.000907 41 H 0.036982 0.000000 0.000006 0.000107 -0.000018 -0.010825 42 H 0.000013 -0.000840 0.001783 0.007562 -0.000995 -0.030208 43 H 0.000009 0.000522 -0.009224 -0.004924 0.000257 -0.002333 37 38 39 40 41 42 1 S -0.262228 0.052362 -0.001566 -0.000873 0.008248 -0.011572 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000085 3 F -0.000002 0.000003 -0.000000 0.000002 -0.000007 -0.026002 4 O -0.000772 0.000055 0.000001 0.000000 0.000044 0.001600 5 H -0.002595 0.000477 -0.000002 0.000014 -0.000158 -0.005019 6 N 0.000002 -0.000000 -0.000000 -0.000000 0.000002 0.008057 7 N 0.000035 -0.000004 0.000000 0.000000 -0.000010 0.008663 8 N 0.000175 -0.000031 0.000000 -0.000002 0.000134 -0.045972 9 N -0.013493 0.005342 -0.000096 -0.000550 0.008645 -0.006939 10 N 0.000027 -0.000579 0.001637 0.001473 -0.000665 -0.000000 11 C 0.000031 0.000000 -0.000000 -0.000000 0.000002 0.003752 12 C -0.000080 -0.000006 0.000000 -0.000000 0.000005 -0.016304 13 C -0.007325 0.001489 -0.000039 0.000058 0.000142 0.274726 14 C 0.005468 -0.004252 0.000400 0.000892 -0.009623 -0.046328 15 C -0.009228 0.001113 -0.000028 0.000300 -0.006599 -0.133928 16 C 0.004632 -0.000697 0.000011 0.000015 -0.000648 0.002996 17 C 0.001114 -0.000159 0.000002 0.000021 -0.000792 0.018233 18 C -0.000135 0.000026 -0.000001 -0.000012 0.000018 -0.009466 19 C 0.000562 -0.000183 0.000007 -0.000134 0.002401 0.015116 20 C 0.000966 -0.000078 -0.000003 -0.000320 0.004226 -0.014401 21 C 0.004393 0.005044 -0.000206 0.002240 -0.003980 0.172705 22 C 0.189238 -0.095283 0.008967 0.003679 -0.021262 0.119208 23 C 0.658972 -0.077362 0.016912 0.005576 0.003073 0.002132 24 C -0.270776 0.005365 0.006023 0.002836 0.024075 0.019555 25 C -0.089050 -0.038359 0.072194 0.047658 -0.082426 -0.000610 26 C -0.004604 0.528628 -0.030794 0.028376 -0.015851 0.000309 27 C 0.047455 0.010482 0.256961 0.055796 -0.037202 -0.000270 28 C 0.000577 -0.002181 -0.002200 -0.033406 -0.044903 -0.000090 29 C -0.004154 -0.049320 0.084280 0.298190 0.056695 -0.000341 30 C -0.079699 0.015025 0.011230 -0.028073 0.431480 -0.001728 31 C 0.003352 0.040087 -0.132444 -0.088269 0.036982 0.000013 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000840 33 H -0.000244 0.000019 -0.000000 0.000000 0.000006 0.001783 34 H 0.000665 -0.000070 -0.000000 -0.000004 0.000107 0.007562 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000995 36 H 0.000886 -0.000377 0.000025 0.000907 -0.010825 -0.030208 37 H 0.436480 -0.037234 0.005776 -0.000416 0.002027 0.000076 38 H -0.037234 0.583057 -0.036672 0.003684 -0.006988 -0.000028 39 H 0.005776 -0.036672 0.491180 -0.003832 0.003556 0.000000 40 H -0.000416 0.003684 -0.003832 0.488088 -0.026024 -0.000017 41 H 0.002027 -0.006988 0.003556 -0.026024 0.496076 0.000510 42 H 0.000076 -0.000028 0.000000 -0.000017 0.000510 0.475492 43 H 0.000097 0.000175 -0.000006 0.000040 -0.000711 -0.028587 43 1 S -0.044140 2 F 0.000011 3 F 0.009209 4 O 0.004505 5 H 0.004979 6 N -0.000134 7 N -0.007517 8 N -0.013052 9 N 0.005534 10 N 0.000000 11 C -0.004705 12 C -0.000907 13 C 0.481486 14 C 0.120308 15 C -0.023520 16 C 0.026745 17 C 0.022990 18 C -0.001328 19 C -0.025759 20 C -0.094317 21 C -0.111112 22 C -0.069428 23 C 0.051112 24 C -0.058320 25 C -0.002575 26 C 0.000395 27 C 0.000507 28 C -0.000123 29 C 0.000311 30 C -0.003386 31 C 0.000009 32 H 0.000522 33 H -0.009224 34 H -0.004924 35 H 0.000257 36 H -0.002333 37 H 0.000097 38 H 0.000175 39 H -0.000006 40 H 0.000040 41 H -0.000711 42 H -0.028587 43 H 0.501676 Mulliken charges: 1 1 S -0.429081 2 F -0.195790 3 F -0.126553 4 O -0.176086 5 H 0.262726 6 N -0.230940 7 N -0.136794 8 N 0.126828 9 N 0.292486 10 N -0.234367 11 C -0.109762 12 C 0.042237 13 C -0.682754 14 C 0.858771 15 C 1.339820 16 C -0.155988 17 C -0.575303 18 C 0.076606 19 C -0.576544 20 C -0.984575 21 C -0.469143 22 C 0.189812 23 C 0.782181 24 C -0.895656 25 C 0.882276 26 C -0.610503 27 C -0.751445 28 C 2.166219 29 C -0.504676 30 C -0.251803 31 C -1.788917 32 H 0.203123 33 H 0.207656 34 H 0.197618 35 H 0.223920 36 H 0.314571 37 H 0.419026 38 H 0.097431 39 H 0.248728 40 H 0.242087 41 H 0.190238 42 H 0.247074 43 H 0.275243 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.429081 2 F -0.195790 3 F -0.126553 4 O 0.086640 6 N -0.230940 7 N -0.136794 8 N 0.126828 9 N 0.292486 10 N -0.234367 11 C 0.093361 12 C 0.249894 13 C -0.160437 14 C 0.858771 15 C 1.339820 16 C 0.041630 17 C -0.575303 18 C 0.300527 19 C -0.576544 20 C -0.984575 21 C -0.154572 22 C 0.189812 23 C 1.201207 24 C -0.895656 25 C 0.882276 26 C -0.513072 27 C -0.502717 28 C 2.166219 29 C -0.262589 30 C -0.061564 31 C -1.788917 Electronic spatial extent (au): = 102062.4148 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8949 Y= -14.0191 Z= 12.4872 Tot= 18.7953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.3868 YY= -401.2064 ZZ= -118.2289 XY= -12.2041 XZ= 50.1348 YZ= -14.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.5539 YY= -165.2657 ZZ= 117.7118 XY= -12.2041 XZ= 50.1348 YZ= -14.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.3852 YYY= -6857.8970 ZZZ= -4646.4666 XYY= -650.3696 XXY= -1454.2870 XXZ= -1153.8755 XZZ= 180.0614 YZZ= -1989.2639 YYZ= -2090.2915 XYZ= 238.3391 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8209.2951 YYYY= -96489.5965 ZZZZ= -108121.2845 XXXY= -8606.5147 XXXZ= -5488.0486 YYYX= -12158.3776 YYYZ= -40594.3395 ZZZX= 23.1229 ZZZY= -49277.9808 XXYY= -13079.8609 XXZZ= -12472.1435 YYZZ= -34643.2052 XXYZ= -9156.4114 YYXZ= -1061.9042 ZZXY= 550.7199 N-N= 2.788559446156D+03 E-N=-9.688762574685D+03 KE= 1.749230191551D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\24-Mar-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=acetone)\\gaussian input\\0,1\S,2.1086236782,5.349043498 7,7.7097046962\F,-0.4093017269,7.4588218079,1.4153158227\F,2.916341346 5,10.1779754937,4.7881932556\O,2.6607716473,5.9251027559,5.0199974477\ H,1.7279305772,5.7247489767,4.8719673737\N,5.3243407772,6.0311512629,1 .7024330961\N,4.9620330103,8.1031900723,2.530661817\N,4.7719360715,7.1 627614038,3.4979812772\N,1.8538607104,7.736153758,8.7444091622\N,-0.00 71264916,9.1189177922,16.0000648601\C,5.2894984167,7.3757795981,1.4783 41241\C,4.9924490708,5.9360767648,2.9791836736\C,4.3816088608,7.534084 5791,4.8443978695\C,2.8550625762,7.3278373014,5.1063873798\C,1.9754167 476,8.1151689702,4.0782882057\C,1.1430530666,7.4229896603,3.1893822918 \C,0.3947991081,8.1523255868,2.2802155402\C,0.4008519701,9.5431297385, 2.2415657307\C,1.2443321633,10.24534277,3.1009678489\C,2.0028766647,9. 5078616269,3.9681987546\C,2.5048573454,7.8450528036,6.4568614096\C,2.1 529106356,7.1300107501,7.5778347918\C,1.7025204222,5.5125618829,9.3319 54618\C,1.6088085143,6.8696693659,9.7261894566\C,1.2625560431,7.335235 4096,11.0812326255\C,1.1234054319,6.4362038539,12.1493477558\C,0.79708 26205,6.8910607745,13.4186488032\C,0.6036090685,8.2622561346,13.637840 4235\C,0.7412379902,9.170370459,12.5764548397\C,1.0687948445,8.7064209 843,11.3124863069\C,0.2659525773,8.735622779,14.9441189882\H,5.5161025 162,7.8259035927,0.5237162872\H,4.9031775796,5.0306767208,3.5575193467 \H,1.0904518865,6.3435226037,3.152078392\H,-0.2830863948,10.0431048879 ,1.5595710093\H,2.5295908331,8.9202444135,6.5883170179\H,1.5405115713, 4.6360169997,9.9410157018\H,1.2740598958,5.3742632594,12.0058594969\H, 0.6937251571,6.1909284035,14.2373978137\H,0.5914175507,10.2288070306,1 2.7465976514\H,1.1747291557,9.4040824285,10.4927789805\H,4.6553647425, 8.5742221552,4.9922455541\H,4.9278607679,6.911298889,5.5532753854\\Ver sion=ES64L-G16RevA.03\HF=-1755.1327156\RMSD=6.887e-09\RMSF=8.378e-06\D ipole=0.3520738,-5.5155314,4.9128292\Quadrupole=35.3551431,-122.871012 8,87.5158697,-9.073451,37.2739741,-10.4090824\PG=C01 [X(C21H13F2N5O1S1 )]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 20 hours 17 minutes 52.3 seconds. Elapsed time: 0 days 5 hours 4 minutes 48.9 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 18:44:20 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-19662.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1086236782,5.3490434987,7.7097046962 F,0,-0.4093017269,7.4588218079,1.4153158227 F,0,2.9163413465,10.1779754937,4.7881932556 O,0,2.6607716473,5.9251027559,5.0199974477 H,0,1.7279305772,5.7247489767,4.8719673737 N,0,5.3243407772,6.0311512629,1.7024330961 N,0,4.9620330103,8.1031900723,2.530661817 N,0,4.7719360715,7.1627614038,3.4979812772 N,0,1.8538607104,7.736153758,8.7444091622 N,0,-0.0071264916,9.1189177922,16.0000648601 C,0,5.2894984167,7.3757795981,1.478341241 C,0,4.9924490708,5.9360767648,2.9791836736 C,0,4.3816088608,7.5340845791,4.8443978695 C,0,2.8550625762,7.3278373014,5.1063873798 C,0,1.9754167476,8.1151689702,4.0782882057 C,0,1.1430530666,7.4229896603,3.1893822918 C,0,0.3947991081,8.1523255868,2.2802155402 C,0,0.4008519701,9.5431297385,2.2415657307 C,0,1.2443321633,10.24534277,3.1009678489 C,0,2.0028766647,9.5078616269,3.9681987546 C,0,2.5048573454,7.8450528036,6.4568614096 C,0,2.1529106356,7.1300107501,7.5778347918 C,0,1.7025204222,5.5125618829,9.331954618 C,0,1.6088085143,6.8696693659,9.7261894566 C,0,1.2625560431,7.3352354096,11.0812326255 C,0,1.1234054319,6.4362038539,12.1493477558 C,0,0.7970826205,6.8910607745,13.4186488032 C,0,0.6036090685,8.2622561346,13.6378404235 C,0,0.7412379902,9.170370459,12.5764548397 C,0,1.0687948445,8.7064209843,11.3124863069 C,0,0.2659525773,8.735622779,14.9441189882 H,0,5.5161025162,7.8259035927,0.5237162872 H,0,4.9031775796,5.0306767208,3.5575193467 H,0,1.0904518865,6.3435226037,3.152078392 H,0,-0.2830863948,10.0431048879,1.5595710093 H,0,2.5295908331,8.9202444135,6.5883170179 H,0,1.5405115713,4.6360169997,9.9410157018 H,0,1.2740598958,5.3742632594,12.0058594969 H,0,0.6937251571,6.1909284035,14.2373978137 H,0,0.5914175507,10.2288070306,12.7465976514 H,0,1.1747291557,9.4040824285,10.4927789805 H,0,4.6553647425,8.5742221552,4.9922455541 H,0,4.9278607679,6.911298889,5.5532753854 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) 1.6803 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3695 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3985 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9655 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4188 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3636 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3226 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3624 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3205 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.35 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4502 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3482 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3322 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1561 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.078 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5625 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0857 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0903 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5655 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4879 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4007 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3973 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3851 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3914 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.394 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0876 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.368 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3754 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0835 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4163 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0796 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.474 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.403 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.404 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3873 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0821 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.402 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0822 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4036 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3857 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0824 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8678 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 110.2921 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8918 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.7187 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3636 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.3319 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3024 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.709 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.7438 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.4454 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.8094 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2819 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.7996 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9183 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.6331 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6906 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.8161 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4855 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7618 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.413 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7194 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.3535 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.5132 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.8678 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 109.648 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.7976 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1416 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.8185 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.0133 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.5136 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.9609 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.471 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 117.716 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.4193 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.8368 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.2788 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.3078 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.3802 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 117.0516 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.3733 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 118.3964 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 125.1959 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.2604 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7241 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0152 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.2622 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7894 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8859 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 112.2085 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.1275 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.6628 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 113.949 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 121.0142 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.0342 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.3824 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.4919 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.1257 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6497 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.9354 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.4137 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7475 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.1693 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0832 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.0665 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9472 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9864 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7562 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0133 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2306 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6543 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.4464 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 119.8991 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0301 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9963 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4493 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.7045 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1399 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.783 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -160.9466 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -39.3171 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 80.5484 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1186 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.692 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.1332 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -179.9607 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0333 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.558 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.054 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6351 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1107 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.9462 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.5861 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.5784 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.6985 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.3731 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.8792 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -78.7221 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 159.2063 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 40.7002 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6512 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6299 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5533 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9984 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.4707 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.4773 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.7677 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.0502 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.0019 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.2885 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.5618 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.5097 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.1999 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -1.4154 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.4823 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 116.0409 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.0261 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -123.9847 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.9483 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.9966 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.2291 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.5172 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.2571 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.0904 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.1353 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -179.0222 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.7522 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -0.8456 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 176.4244 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.0524 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.124 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -175.0712 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.7524 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7443 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.1919 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.35 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.5863 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.46 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.5843 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.5078 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.4478 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.6279 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 176.2408 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 176.2943 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.4891 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.3461 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.7563 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.4314 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.4662 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1994 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6186 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4107 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0085 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -174.0706 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 5.846 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 6.5488 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -173.5346 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9999 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4187 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0831 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.4982 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9307 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0844 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1508 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) -179.9971 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) 0.024 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8724 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6157 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2807 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0659 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.943 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8306 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1606 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) -0.001 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9841 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9902 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0247 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1101 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9557 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8749 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0293 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 2.108624 5.349043 7.709705 2 9 0 -0.409302 7.458822 1.415316 3 9 0 2.916341 10.177975 4.788193 4 8 0 2.660772 5.925103 5.019997 5 1 0 1.727931 5.724749 4.871967 6 7 0 5.324341 6.031151 1.702433 7 7 0 4.962033 8.103190 2.530662 8 7 0 4.771936 7.162761 3.497981 9 7 0 1.853861 7.736154 8.744409 10 7 0 -0.007126 9.118918 16.000065 11 6 0 5.289498 7.375780 1.478341 12 6 0 4.992449 5.936077 2.979184 13 6 0 4.381609 7.534085 4.844398 14 6 0 2.855063 7.327837 5.106387 15 6 0 1.975417 8.115169 4.078288 16 6 0 1.143053 7.422990 3.189382 17 6 0 0.394799 8.152326 2.280216 18 6 0 0.400852 9.543130 2.241566 19 6 0 1.244332 10.245343 3.100968 20 6 0 2.002877 9.507862 3.968199 21 6 0 2.504857 7.845053 6.456861 22 6 0 2.152911 7.130011 7.577835 23 6 0 1.702520 5.512562 9.331955 24 6 0 1.608809 6.869669 9.726189 25 6 0 1.262556 7.335235 11.081233 26 6 0 1.123405 6.436204 12.149348 27 6 0 0.797083 6.891061 13.418649 28 6 0 0.603609 8.262256 13.637840 29 6 0 0.741238 9.170370 12.576455 30 6 0 1.068795 8.706421 11.312486 31 6 0 0.265953 8.735623 14.944119 32 1 0 5.516103 7.825904 0.523716 33 1 0 4.903178 5.030677 3.557519 34 1 0 1.090452 6.343523 3.152078 35 1 0 -0.283086 10.043105 1.559571 36 1 0 2.529591 8.920244 6.588317 37 1 0 1.540512 4.636017 9.941016 38 1 0 1.274060 5.374263 12.005859 39 1 0 0.693725 6.190928 14.237398 40 1 0 0.591418 10.228807 12.746598 41 1 0 1.174729 9.404082 10.492779 42 1 0 4.655365 8.574222 4.992246 43 1 0 4.927861 6.911299 5.553275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.100031 0.000000 3 F 5.701423 5.461685 0.000000 4 O 2.805572 4.977085 4.266846 0.000000 5 H 2.887704 4.418508 4.609833 0.965529 0.000000 6 N 6.847877 5.915686 5.702327 4.255829 4.803540 7 N 6.523017 5.523626 3.685924 4.029474 4.647377 8 N 5.302963 5.591992 3.768208 2.881900 3.636164 9 N 2.614156 7.675573 4.768962 4.219272 4.365480 10 N 9.349782 14.684433 11.635048 11.742232 11.762881 11 C 7.283922 5.699754 4.943612 4.643059 5.189158 12 C 5.571255 5.826092 5.057316 3.098671 3.779467 13 C 4.260381 5.892121 3.023297 2.362401 3.211925 14 C 3.354110 4.929223 2.868500 1.418759 1.973644 15 C 4.566879 3.634432 2.375810 2.480508 2.530866 16 C 5.066250 2.357626 3.645641 2.810389 2.461137 17 C 6.346254 1.369517 4.092846 4.195421 3.793092 18 C 7.099816 2.383984 3.635385 5.090878 4.822881 19 C 6.779469 3.652482 2.376317 4.934921 4.879147 20 C 5.595160 4.066249 1.398521 3.791473 3.899274 21 C 2.820759 5.835981 2.897637 2.403143 2.758839 22 C 1.786392 6.682042 4.201787 2.872674 3.078488 23 C 1.680284 8.421454 6.624592 4.436374 4.465104 24 C 2.574554 8.572659 6.085913 4.913967 4.988838 25 C 4.003497 9.810216 7.100600 6.378248 6.431580 26 C 4.675789 10.891023 8.449975 7.311112 7.337021 27 C 6.057227 12.077157 9.475222 8.657006 8.675974 28 C 6.774561 12.290712 9.345318 9.163047 9.194758 29 C 6.336998 11.350073 8.148826 8.444905 8.497352 30 C 5.033216 10.084407 6.938681 7.061553 7.127770 31 C 8.197628 13.605686 10.594705 10.588785 10.613717 32 H 8.329717 6.003342 5.520576 5.655307 6.137783 33 H 5.015130 6.221524 5.653031 2.822627 3.505953 34 H 4.774685 2.551372 4.551239 2.475904 1.935789 35 H 8.098064 2.591382 4.547365 6.131785 5.802099 36 H 3.766723 6.126401 2.229778 3.383446 3.714796 37 H 2.410375 9.190079 7.691410 5.208949 5.188036 38 H 4.376537 10.924226 8.824253 7.143435 7.156903 39 H 6.732123 12.931744 10.494000 9.428701 9.433885 40 H 7.175256 11.707784 8.291203 9.083196 9.142647 41 H 5.006097 9.417724 6.014518 6.653041 6.740701 42 H 4.926688 6.299952 2.374419 3.316173 4.087033 43 H 3.878006 6.775529 3.911871 2.529162 3.480177 6 7 8 9 10 6 N 0.000000 7 N 2.260658 0.000000 8 N 2.193100 1.362443 0.000000 9 N 8.033722 6.957450 6.030667 0.000000 10 N 15.568594 14.392674 13.526569 7.617076 0.000000 11 C 1.363619 1.320507 2.095756 8.045447 15.555489 12 C 1.322605 2.213250 1.350012 6.806529 14.306278 13 C 3.608254 2.452376 1.450198 4.651928 12.092212 14 C 4.400640 3.416849 2.507713 3.795304 11.404925 15 C 4.604683 3.363803 3.010707 4.683067 12.127108 16 C 4.650957 3.934615 3.651266 5.609068 12.973537 17 C 5.397554 4.574359 4.649894 6.639869 13.759728 18 C 6.071688 4.791803 5.133333 6.903866 13.771082 19 C 6.030073 4.328437 4.701480 6.206125 13.008524 20 C 5.315386 3.577181 3.659001 5.096405 12.204802 21 C 5.817587 4.638900 3.789477 2.380868 9.950152 22 C 6.766521 5.857662 4.848254 1.348234 8.919387 23 C 8.461449 7.974545 6.795566 2.304881 7.771254 24 C 8.881946 8.033760 6.991556 1.332193 6.857979 25 C 10.303427 9.348163 8.357703 2.443588 5.384099 26 C 11.267207 10.489663 9.417314 3.717128 4.827326 27 C 12.589886 11.720253 10.690787 4.866156 3.503399 28 C 13.027551 11.932752 11.018193 5.077951 2.585918 29 C 12.210810 10.948605 10.133889 4.240222 3.504826 30 C 10.845269 9.625052 8.784226 2.855305 4.827127 31 C 14.430651 13.287101 12.401284 6.477406 1.156075 32 H 2.155756 2.100407 3.136845 8.999992 16.483183 33 H 2.149342 3.240099 2.136950 6.597103 13.987199 34 H 4.486074 4.297875 3.787364 5.813465 13.190082 35 H 6.896334 5.676052 6.132460 7.842861 14.472669 36 H 6.326875 4.800929 4.203217 2.550964 9.749636 37 H 9.172677 8.868001 7.638012 3.337799 7.694391 38 H 11.090396 10.527467 9.371118 4.068385 5.622949 39 H 13.363887 12.606461 11.528718 5.822934 3.488740 40 H 12.727704 11.313084 10.602560 4.881045 3.489292 41 H 10.289126 8.912424 8.178668 2.509981 5.639885 42 H 4.211604 2.524938 2.058795 4.757049 11.966938 43 H 3.969993 3.249302 2.076483 4.507016 11.762784 11 12 13 14 15 11 C 0.000000 12 C 2.100836 0.000000 13 C 3.489937 2.530964 0.000000 14 C 4.369382 3.321207 1.562536 0.000000 15 C 4.276629 3.880587 2.591205 1.565457 0.000000 16 C 4.485855 4.131942 3.638635 2.571952 1.400748 17 C 5.020369 5.151573 4.780367 3.836655 2.394326 18 C 5.401739 5.885378 5.163083 4.374686 2.809248 19 C 5.218302 5.712529 4.498108 3.889473 2.455052 20 C 4.641880 4.761653 3.212769 2.602729 1.397307 21 C 5.723644 4.682579 2.493779 1.487930 2.451710 22 C 6.863119 5.534984 3.549936 2.576860 3.639899 23 C 8.832737 7.166638 5.603770 4.741202 5.869331 24 C 9.046028 7.605439 5.653473 4.806832 5.795210 25 C 10.413137 9.028452 6.976112 6.183438 7.082210 26 C 11.493890 9.965517 8.073631 7.307321 8.287753 27 C 12.766663 11.291392 9.315583 8.574366 9.493643 28 C 13.061272 11.759251 9.598341 8.872873 9.658599 29 C 12.127463 10.983673 8.701404 7.979041 8.651906 30 C 10.784032 9.618410 7.361065 6.603553 7.314722 31 C 14.436494 13.165747 10.972087 10.269679 11.016965 32 H 1.079477 3.142448 4.476664 5.322601 5.025446 33 H 3.157805 1.078050 2.862716 3.445390 4.284516 34 H 4.636695 3.927020 3.887557 2.811059 2.186266 35 H 6.178586 6.834783 6.232548 5.458989 3.893804 36 H 6.009519 5.291197 2.897009 2.199502 2.693604 37 H 9.652878 7.878650 6.515070 5.687493 6.831194 38 H 11.443708 9.778698 8.099890 7.342938 8.417295 39 H 13.613175 12.053687 10.180030 9.451947 10.418874 40 H 12.537357 11.541187 9.169070 8.480125 9.028982 41 H 10.114614 9.113515 6.759081 6.012281 6.591517 42 H 3.766419 3.335544 1.085674 2.192622 2.868479 43 H 4.117234 2.753394 1.090303 2.160950 3.513092 16 17 18 19 20 16 C 0.000000 17 C 1.385063 0.000000 18 C 2.438076 1.391354 0.000000 19 C 2.825553 2.403344 1.393963 0.000000 20 C 2.385905 2.696790 2.355629 1.367976 0.000000 21 C 3.564978 4.689470 5.007896 4.314202 3.034857 22 C 4.512667 5.674580 6.112988 5.529299 4.325062 23 C 6.457084 7.642350 8.259142 7.838007 6.694962 24 C 6.576697 7.652552 8.039039 7.444567 6.345849 25 C 7.893243 8.881359 9.151887 8.494332 7.474198 26 C 9.014162 10.043690 10.408613 9.818215 8.782924 27 C 10.248929 11.216832 11.494244 10.858443 9.879909 28 C 10.495982 11.360076 11.469822 10.740989 9.849439 29 C 9.556774 10.352245 10.347210 9.549530 8.706762 30 C 8.224204 9.074316 9.133884 8.356323 7.446702 31 C 11.860276 12.677984 12.728909 11.979011 11.139304 32 H 5.137283 5.423983 5.662655 5.544721 5.199634 33 H 4.471825 5.630424 6.508833 6.386574 5.350289 34 H 1.081392 2.125052 3.397362 3.905188 3.392877 35 H 3.399289 2.133988 1.087595 2.179406 3.363570 36 H 3.964469 4.868960 4.879935 3.945805 2.736374 37 H 7.315035 8.506759 9.201093 8.850905 7.721606 38 H 9.052332 10.152777 10.652857 10.150143 9.067624 39 H 11.125579 12.120670 12.458853 11.864296 10.870712 40 H 9.975835 10.672188 10.529110 9.667717 8.920329 41 H 7.567386 8.343943 8.288591 7.439855 6.577746 42 H 4.112418 5.068089 5.158091 4.243197 2.992666 43 H 4.491613 5.727278 6.195786 5.540582 4.220206 21 22 23 24 25 21 C 0.000000 22 C 1.375403 0.000000 23 C 3.788195 2.428153 0.000000 24 C 3.527433 2.231424 1.416313 0.000000 25 C 4.815396 3.620586 2.564309 1.474037 0.000000 26 C 6.024754 4.737086 3.020959 2.509025 1.403029 27 C 7.231395 6.000873 4.406943 3.780689 2.424350 28 C 7.440112 6.356570 5.225809 4.272088 2.798182 29 C 6.505094 5.580510 4.983012 3.764295 2.423878 30 C 5.136275 4.196189 3.811148 2.486284 1.403984 31 C 8.822661 7.771792 6.629347 5.701915 4.228025 32 H 6.653584 7.845758 9.873197 10.043249 11.392742 33 H 4.698812 5.304159 6.619707 7.230992 8.670143 34 H 3.895732 4.618950 6.265460 6.615471 7.992784 35 H 6.048762 7.116158 9.212947 8.963460 10.019162 36 H 1.083480 2.079897 4.452403 3.859915 4.929901 37 H 4.833964 3.489937 1.079599 2.244998 2.943320 38 H 6.197664 4.843803 2.711544 2.746851 2.168059 39 H 8.158007 6.881924 5.053832 4.652856 3.405053 40 H 6.993162 6.225505 5.927673 4.630524 3.405382 41 H 4.526416 3.824283 4.095120 2.683157 2.152700 42 H 2.702123 3.877279 6.076687 5.881941 7.079689 43 H 2.749420 3.441951 5.161173 5.332078 6.646239 26 27 28 29 30 26 C 0.000000 27 C 1.387266 0.000000 28 C 2.412523 1.402018 0.000000 29 C 2.793589 2.430568 1.403621 0.000000 30 C 2.420166 2.793793 2.412665 1.385698 0.000000 31 C 3.719314 2.451850 1.429843 2.453719 3.719431 32 H 12.505293 13.763080 14.010826 13.033627 11.702624 33 H 9.491138 10.842644 11.425510 10.761041 9.399633 34 H 8.997807 10.285345 10.670977 9.845399 8.495647 35 H 11.275253 12.318274 12.241007 11.098767 9.936481 36 H 6.250830 7.332981 7.337447 6.254483 4.949487 37 H 2.879476 4.210919 5.262500 5.305162 4.321069 38 H 1.082129 2.127006 3.384283 3.875553 3.409718 39 H 2.145865 1.082228 2.158237 3.411461 3.876014 40 H 3.876023 3.410938 2.159117 1.082443 2.145279 41 H 3.399288 3.875385 3.394312 2.141084 1.081607 42 H 8.262564 9.419323 9.553029 8.555467 7.268177 43 H 7.629401 8.884134 9.267385 8.482704 7.161240 31 32 33 34 35 31 C 0.000000 32 H 15.373343 0.000000 33 H 12.840761 4.170483 0.000000 34 H 12.060438 5.356503 4.052755 0.000000 35 H 13.459461 6.294408 7.484221 4.255537 0.000000 36 H 8.658959 6.848081 5.472512 4.529719 5.870286 37 H 6.592595 10.708232 7.225808 7.014827 10.139562 38 H 4.576941 12.483793 9.201250 8.908570 11.547629 39 H 2.675428 14.628518 11.538001 11.093466 13.286110 40 H 2.676682 13.394973 11.403990 10.363362 11.222692 41 H 4.592074 10.987283 9.006988 7.953616 9.073907 42 H 10.878087 4.611790 3.831000 4.590298 6.191056 43 H 10.641874 5.145774 2.742333 4.562217 7.274053 36 37 38 39 40 36 H 0.000000 37 H 5.529328 0.000000 38 H 6.595461 2.208978 0.000000 39 H 8.326344 4.646902 2.446118 0.000000 40 H 6.587357 6.328615 4.957952 4.305510 0.000000 41 H 4.161078 4.813802 4.305662 4.957610 2.469842 42 H 2.680688 7.049971 8.418060 10.336707 8.909730 43 H 3.295280 5.991937 7.572885 9.688179 9.030752 41 42 43 41 H 0.000000 42 H 6.561963 0.000000 43 H 6.685706 1.776041 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): 0.3066943 0.0580284 0.0548001 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 2788.5594461561 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.47D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-19662.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= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2026 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3193 3070. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -1755.13271564 A.U. after 3 cycles NFock= 3 Conv=0.57D-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 0.13446286D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31004591D-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= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) 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= 2.76D+03 3.12D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 7.71D+02 4.86D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 8.74D+00 3.26D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.51D-02 2.16D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.41D-04 1.28D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.77D-07 5.51D-05. 83 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 9.77D-10 2.55D-06. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.46D-12 1.00D-07. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 9.07D-14 2.04D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 4.49D-14 1.53D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 1.71D-13 3.62D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 4.14D-14 1.04D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 2.17D-13 2.67D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 3.11D-14 1.14D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 1.04D-13 2.21D-08. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 5.90D-14 1.49D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 7.31D-14 1.60D-08. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 3.94D-14 1.64D-08. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 4.24D-14 1.16D-08. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 1.15D-14 6.63D-09. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 6.10D-14 1.44D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 2.50D-14 9.32D-09. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 9.90D-14 1.79D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 3.71D-14 1.19D-08. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 6.23D-14 1.59D-08. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 8.00D-14 1.62D-08. 2 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 2.65D-14 9.99D-09. 1 vectors produced by pass 27 Test12= 6.97D-14 1.00D-09 XBig12= 2.38D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 918 with 132 vectors. Isotropic polarizability for W= 0.000000 773.30 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 -- -88.94189 -24.69376 -24.68255 -19.17105 -14.41767 Alpha occ. eigenvalues -- -14.36729 -14.35369 -14.33531 -14.32207 -10.29919 Alpha occ. eigenvalues -- -10.28699 -10.27088 -10.26969 -10.26359 -10.25806 Alpha occ. eigenvalues -- -10.25373 -10.25198 -10.24691 -10.24086 -10.23519 Alpha occ. eigenvalues -- -10.23189 -10.22949 -10.21928 -10.21569 -10.21491 Alpha occ. eigenvalues -- -10.21269 -10.20820 -10.19547 -10.18382 -10.15317 Alpha occ. eigenvalues -- -8.02686 -5.98904 -5.98532 -5.98415 -1.22840 Alpha occ. eigenvalues -- -1.21261 -1.09866 -1.08252 -1.02124 -0.93719 Alpha occ. eigenvalues -- -0.92504 -0.90264 -0.88047 -0.86421 -0.86018 Alpha occ. eigenvalues -- -0.85352 -0.82182 -0.78942 -0.78753 -0.75931 Alpha occ. eigenvalues -- -0.74884 -0.73567 -0.68755 -0.67840 -0.64898 Alpha occ. eigenvalues -- -0.64659 -0.63118 -0.62120 -0.61906 -0.60891 Alpha occ. eigenvalues -- -0.59761 -0.58296 -0.56674 -0.56155 -0.54544 Alpha occ. eigenvalues -- -0.53594 -0.52922 -0.51926 -0.51016 -0.50615 Alpha occ. eigenvalues -- -0.49597 -0.48506 -0.47665 -0.47446 -0.47079 Alpha occ. eigenvalues -- -0.46991 -0.45847 -0.45638 -0.45050 -0.44681 Alpha occ. eigenvalues -- -0.44199 -0.43821 -0.43342 -0.42647 -0.42541 Alpha occ. eigenvalues -- -0.42164 -0.40624 -0.39856 -0.39277 -0.39019 Alpha occ. eigenvalues -- -0.38809 -0.38107 -0.37299 -0.36142 -0.35939 Alpha occ. eigenvalues -- -0.35027 -0.34279 -0.33916 -0.33193 -0.32862 Alpha occ. eigenvalues -- -0.30950 -0.30103 -0.29272 -0.28647 -0.27491 Alpha occ. eigenvalues -- -0.26560 -0.24766 -0.20377 Alpha virt. eigenvalues -- -0.17277 -0.09394 -0.04782 -0.03683 -0.02302 Alpha virt. eigenvalues -- -0.02110 -0.01817 -0.01266 -0.00632 -0.00456 Alpha virt. eigenvalues -- 0.00296 0.00478 0.00733 0.00880 0.01161 Alpha virt. eigenvalues -- 0.01319 0.01994 0.02177 0.02602 0.02875 Alpha virt. eigenvalues -- 0.03103 0.03424 0.03816 0.04013 0.04527 Alpha virt. eigenvalues -- 0.04698 0.04990 0.05272 0.05783 0.05935 Alpha virt. eigenvalues -- 0.06239 0.06406 0.06680 0.07011 0.07349 Alpha virt. eigenvalues -- 0.07571 0.07801 0.08138 0.08397 0.08531 Alpha virt. eigenvalues -- 0.08801 0.09342 0.09792 0.09819 0.10088 Alpha virt. eigenvalues -- 0.10435 0.10521 0.10632 0.10827 0.11307 Alpha virt. eigenvalues -- 0.11446 0.11702 0.12110 0.12243 0.12402 Alpha virt. eigenvalues -- 0.12570 0.12715 0.12875 0.13003 0.13055 Alpha virt. eigenvalues -- 0.13248 0.13496 0.13593 0.13839 0.13970 Alpha virt. eigenvalues -- 0.14144 0.14328 0.14536 0.14816 0.14881 Alpha virt. eigenvalues -- 0.15373 0.15603 0.15743 0.16012 0.16091 Alpha virt. eigenvalues -- 0.16490 0.16693 0.16909 0.17362 0.17534 Alpha virt. eigenvalues -- 0.17875 0.18221 0.18405 0.18518 0.18715 Alpha virt. eigenvalues -- 0.18788 0.18991 0.19255 0.19583 0.19769 Alpha virt. eigenvalues -- 0.20002 0.20283 0.20523 0.20637 0.20998 Alpha virt. eigenvalues -- 0.21140 0.21615 0.21862 0.22208 0.22441 Alpha virt. eigenvalues -- 0.22670 0.22708 0.22914 0.23295 0.23344 Alpha virt. eigenvalues -- 0.23708 0.23911 0.24043 0.24197 0.24428 Alpha virt. eigenvalues -- 0.24852 0.25006 0.25209 0.25681 0.25746 Alpha virt. eigenvalues -- 0.25887 0.26099 0.26368 0.26540 0.26829 Alpha virt. eigenvalues -- 0.27073 0.27288 0.27505 0.27934 0.28231 Alpha virt. eigenvalues -- 0.28453 0.28664 0.28858 0.29106 0.29324 Alpha virt. eigenvalues -- 0.29939 0.29999 0.30274 0.30413 0.30688 Alpha virt. eigenvalues -- 0.30970 0.31103 0.31299 0.31638 0.32095 Alpha virt. eigenvalues -- 0.32397 0.32727 0.33203 0.33343 0.33820 Alpha virt. eigenvalues -- 0.34151 0.34533 0.34695 0.34986 0.35188 Alpha virt. eigenvalues -- 0.35693 0.36022 0.36137 0.36666 0.36866 Alpha virt. eigenvalues -- 0.37121 0.37316 0.37910 0.38409 0.38840 Alpha virt. eigenvalues -- 0.38976 0.39735 0.40140 0.40482 0.40904 Alpha virt. eigenvalues -- 0.41488 0.41782 0.42124 0.42732 0.43170 Alpha virt. eigenvalues -- 0.43468 0.43761 0.44156 0.44415 0.45313 Alpha virt. eigenvalues -- 0.45577 0.45844 0.46784 0.47195 0.47835 Alpha virt. eigenvalues -- 0.48590 0.49028 0.49875 0.50467 0.50979 Alpha virt. eigenvalues -- 0.52170 0.52425 0.52971 0.53457 0.54226 Alpha virt. eigenvalues -- 0.54417 0.55224 0.56024 0.56474 0.57080 Alpha virt. eigenvalues -- 0.57162 0.57386 0.58724 0.59097 0.59530 Alpha virt. eigenvalues -- 0.59769 0.60178 0.60323 0.60673 0.61360 Alpha virt. eigenvalues -- 0.61599 0.62147 0.62356 0.62776 0.62875 Alpha virt. eigenvalues -- 0.63215 0.63673 0.64130 0.64374 0.64562 Alpha virt. eigenvalues -- 0.65132 0.65909 0.66352 0.66685 0.67383 Alpha virt. eigenvalues -- 0.67594 0.68013 0.68541 0.68785 0.69312 Alpha virt. eigenvalues -- 0.69618 0.70135 0.70684 0.70935 0.71197 Alpha virt. eigenvalues -- 0.71611 0.71956 0.72335 0.73107 0.74094 Alpha virt. eigenvalues -- 0.74363 0.74744 0.75106 0.75412 0.76419 Alpha virt. eigenvalues -- 0.76981 0.77130 0.77750 0.78064 0.78771 Alpha virt. eigenvalues -- 0.79336 0.79930 0.80167 0.80656 0.81328 Alpha virt. eigenvalues -- 0.81689 0.82521 0.82908 0.83984 0.84334 Alpha virt. eigenvalues -- 0.84794 0.85870 0.86865 0.87008 0.87488 Alpha virt. eigenvalues -- 0.88113 0.88243 0.88591 0.89073 0.89240 Alpha virt. eigenvalues -- 0.89911 0.90119 0.90565 0.90853 0.91564 Alpha virt. eigenvalues -- 0.92016 0.92835 0.93276 0.93752 0.94460 Alpha virt. eigenvalues -- 0.94927 0.95286 0.95404 0.95935 0.96540 Alpha virt. eigenvalues -- 0.96814 0.97180 0.97922 0.98225 0.98499 Alpha virt. eigenvalues -- 0.99648 1.00072 1.00656 1.00832 1.01812 Alpha virt. eigenvalues -- 1.02027 1.02661 1.03043 1.04165 1.04506 Alpha virt. eigenvalues -- 1.04990 1.05160 1.06079 1.06324 1.06782 Alpha virt. eigenvalues -- 1.07554 1.07962 1.08783 1.08895 1.11007 Alpha virt. eigenvalues -- 1.11280 1.12048 1.12936 1.13297 1.14189 Alpha virt. eigenvalues -- 1.14653 1.14898 1.16626 1.18625 1.19098 Alpha virt. eigenvalues -- 1.19647 1.20944 1.22649 1.23122 1.24001 Alpha virt. eigenvalues -- 1.26074 1.26623 1.27005 1.27567 1.28806 Alpha virt. eigenvalues -- 1.29314 1.31234 1.31284 1.31890 1.32625 Alpha virt. eigenvalues -- 1.34161 1.35286 1.36687 1.37506 1.38557 Alpha virt. eigenvalues -- 1.39679 1.40504 1.41393 1.43983 1.45187 Alpha virt. eigenvalues -- 1.45401 1.45900 1.46736 1.47019 1.47638 Alpha virt. eigenvalues -- 1.48441 1.48843 1.49057 1.50222 1.51109 Alpha virt. eigenvalues -- 1.51477 1.52571 1.52708 1.53987 1.54321 Alpha virt. eigenvalues -- 1.54508 1.55589 1.56669 1.57822 1.59191 Alpha virt. eigenvalues -- 1.59350 1.59409 1.60362 1.60771 1.61838 Alpha virt. eigenvalues -- 1.62308 1.63464 1.63767 1.63888 1.64751 Alpha virt. eigenvalues -- 1.65769 1.66510 1.66959 1.67818 1.68417 Alpha virt. eigenvalues -- 1.69002 1.69301 1.70378 1.71039 1.71952 Alpha virt. eigenvalues -- 1.72913 1.73327 1.73578 1.74000 1.74411 Alpha virt. eigenvalues -- 1.74658 1.75275 1.75639 1.76812 1.78448 Alpha virt. eigenvalues -- 1.79278 1.79900 1.80311 1.82232 1.83051 Alpha virt. eigenvalues -- 1.83167 1.83849 1.85602 1.86078 1.87665 Alpha virt. eigenvalues -- 1.88147 1.89817 1.89933 1.91881 1.92403 Alpha virt. eigenvalues -- 1.93099 1.93510 1.93763 1.94274 1.95123 Alpha virt. eigenvalues -- 1.95545 1.95818 1.96871 1.97708 1.98158 Alpha virt. eigenvalues -- 1.98938 1.99611 2.01309 2.02234 2.03208 Alpha virt. eigenvalues -- 2.04008 2.04172 2.06223 2.06493 2.07101 Alpha virt. eigenvalues -- 2.07498 2.07644 2.08268 2.08815 2.09571 Alpha virt. eigenvalues -- 2.10069 2.11157 2.11658 2.12995 2.14440 Alpha virt. eigenvalues -- 2.15341 2.18839 2.19860 2.21874 2.22339 Alpha virt. eigenvalues -- 2.23449 2.24897 2.25807 2.28176 2.28863 Alpha virt. eigenvalues -- 2.29670 2.29869 2.31012 2.31812 2.32083 Alpha virt. eigenvalues -- 2.33948 2.34824 2.37724 2.38806 2.38970 Alpha virt. eigenvalues -- 2.40944 2.41809 2.42302 2.43248 2.43978 Alpha virt. eigenvalues -- 2.45133 2.45779 2.47605 2.50452 2.52189 Alpha virt. eigenvalues -- 2.56932 2.58168 2.59080 2.59243 2.59522 Alpha virt. eigenvalues -- 2.60497 2.60990 2.61435 2.62492 2.63229 Alpha virt. eigenvalues -- 2.64557 2.66018 2.66419 2.66981 2.67156 Alpha virt. eigenvalues -- 2.68194 2.69030 2.69315 2.70923 2.71335 Alpha virt. eigenvalues -- 2.71395 2.72377 2.73632 2.73845 2.76022 Alpha virt. eigenvalues -- 2.76353 2.76697 2.78072 2.78350 2.79007 Alpha virt. eigenvalues -- 2.79233 2.79688 2.80981 2.82525 2.82858 Alpha virt. eigenvalues -- 2.83674 2.84910 2.85245 2.86617 2.87332 Alpha virt. eigenvalues -- 2.88465 2.88601 2.89557 2.90752 2.91867 Alpha virt. eigenvalues -- 2.92065 2.93029 2.95110 2.96411 2.96596 Alpha virt. eigenvalues -- 2.97025 2.98815 2.99526 3.01412 3.01794 Alpha virt. eigenvalues -- 3.04284 3.06231 3.06292 3.07029 3.07784 Alpha virt. eigenvalues -- 3.09695 3.10531 3.11524 3.11735 3.12703 Alpha virt. eigenvalues -- 3.13249 3.14834 3.17605 3.19015 3.19125 Alpha virt. eigenvalues -- 3.19629 3.20480 3.24074 3.25739 3.26530 Alpha virt. eigenvalues -- 3.31025 3.33566 3.35780 3.38624 3.41915 Alpha virt. eigenvalues -- 3.42199 3.45456 3.46923 3.50653 3.51444 Alpha virt. eigenvalues -- 3.53709 3.56555 3.56834 3.60710 3.63752 Alpha virt. eigenvalues -- 3.66251 3.66789 3.67079 3.71342 3.74687 Alpha virt. eigenvalues -- 3.78510 3.80304 3.81236 3.82933 3.84485 Alpha virt. eigenvalues -- 3.85662 3.86737 3.89243 3.89935 3.91293 Alpha virt. eigenvalues -- 3.93253 3.94829 3.95387 3.96651 3.96774 Alpha virt. eigenvalues -- 3.98860 3.99930 4.01596 4.04030 4.05164 Alpha virt. eigenvalues -- 4.07828 4.10780 4.12210 4.13260 4.14421 Alpha virt. eigenvalues -- 4.17309 4.19233 4.23450 4.28685 4.42199 Alpha virt. eigenvalues -- 4.46871 4.55153 4.60201 4.63826 4.80106 Alpha virt. eigenvalues -- 4.81523 4.82074 4.84835 4.86657 5.06972 Alpha virt. eigenvalues -- 5.11489 5.19927 5.42977 5.44790 5.69888 Alpha virt. eigenvalues -- 6.34368 6.41485 6.45204 6.52595 6.68586 Alpha virt. eigenvalues -- 6.78137 8.01419 17.24848 17.48363 17.51612 Alpha virt. eigenvalues -- 23.51058 23.57537 23.68860 23.75937 23.79294 Alpha virt. eigenvalues -- 23.86524 23.87280 23.90844 23.92446 23.93325 Alpha virt. eigenvalues -- 23.93520 23.94347 23.97944 24.00275 24.05680 Alpha virt. eigenvalues -- 24.06248 24.08430 24.09247 24.15136 24.16576 Alpha virt. eigenvalues -- 24.44243 35.47044 35.53001 35.62323 35.67684 Alpha virt. eigenvalues -- 35.87622 49.95805 66.80165 66.84542 189.19214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.095669 -0.000244 -0.001101 0.093416 -0.100022 -0.001980 2 F -0.000244 9.197028 0.000458 -0.000110 0.002252 0.000190 3 F -0.001101 0.000458 9.136995 -0.002350 -0.001421 -0.000161 4 O 0.093416 -0.000110 -0.002350 7.922071 0.200876 0.003480 5 H -0.100022 0.002252 -0.001421 0.200876 0.550322 -0.000701 6 N -0.001980 0.000190 -0.000161 0.003480 -0.000701 6.678757 7 N 0.008741 0.000309 -0.007837 0.015231 -0.010601 -0.031426 8 N 0.048632 -0.000486 0.000906 0.069993 -0.045869 -0.002405 9 N 0.188621 -0.000001 -0.002709 0.001245 -0.004226 -0.000102 10 N 0.000026 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000850 -0.001046 -0.000251 -0.004263 0.000713 0.272023 12 C 0.014703 -0.001284 0.000093 -0.003722 0.003632 0.355338 13 C -0.244220 0.000388 0.033987 -0.431554 0.246139 0.018354 14 C -0.212169 0.016134 -0.191480 0.604093 -0.011648 0.051996 15 C 0.228103 -0.047156 -0.737952 0.037617 -0.060443 -0.037829 16 C -0.058811 -0.252706 -0.000985 0.104150 -0.105612 -0.008391 17 C -0.098599 0.477759 -0.038123 0.049163 -0.031618 0.011982 18 C -0.010172 -0.171369 0.113940 -0.003166 0.018886 -0.003317 19 C 0.082951 -0.004269 -0.387035 0.081877 -0.050207 0.003641 20 C 0.231397 0.007180 0.961622 0.048839 -0.055888 -0.008053 21 C -0.553046 0.004641 0.150450 -0.108587 0.009414 0.023251 22 C -1.699928 0.000169 0.101119 -0.462075 0.119352 0.019084 23 C -5.416394 0.000042 0.001219 0.005140 0.023695 -0.000256 24 C 3.715569 -0.000025 -0.007315 -0.086995 0.069250 0.000536 25 C 0.440243 0.000002 -0.000343 -0.000250 0.007767 0.000004 26 C -0.610654 0.000001 0.000034 -0.003241 0.008083 0.000002 27 C -0.314335 0.000000 0.000007 -0.000102 0.000941 -0.000000 28 C -0.040775 0.000000 -0.000003 0.000006 -0.000116 0.000000 29 C 0.123519 -0.000000 -0.000063 0.000543 -0.001893 -0.000001 30 C 0.757101 -0.000003 0.000133 0.004357 -0.008076 -0.000007 31 C -0.021681 -0.000000 -0.000000 0.000002 -0.000008 -0.000000 32 H 0.000137 -0.000109 -0.000046 -0.000217 0.000263 -0.070647 33 H 0.002308 -0.000074 -0.000181 -0.002145 -0.000145 -0.052153 34 H 0.018859 -0.026378 0.000223 0.012776 -0.042317 0.002885 35 H -0.000071 -0.005290 0.004310 -0.000524 0.000177 -0.000203 36 H 0.023905 -0.000309 0.017209 0.025080 0.008629 -0.000876 37 H -0.262228 0.000001 -0.000002 -0.000772 -0.002595 0.000002 38 H 0.052362 -0.000000 0.000003 0.000055 0.000477 -0.000000 39 H -0.001566 -0.000000 -0.000000 0.000001 -0.000002 -0.000000 40 H -0.000873 0.000000 0.000002 0.000000 0.000014 -0.000000 41 H 0.008248 -0.000000 -0.000007 0.000044 -0.000158 0.000002 42 H -0.011572 0.000085 -0.026002 0.001600 -0.005019 0.008057 43 H -0.044140 0.000011 0.009209 0.004505 0.004979 -0.000134 7 8 9 10 11 12 1 S 0.008741 0.048632 0.188621 0.000026 -0.000850 0.014703 2 F 0.000309 -0.000486 -0.000001 -0.000000 -0.001046 -0.001284 3 F -0.007837 0.000906 -0.002709 0.000000 -0.000251 0.000093 4 O 0.015231 0.069993 0.001245 -0.000000 -0.004263 -0.003722 5 H -0.010601 -0.045869 -0.004226 0.000000 0.000713 0.003632 6 N -0.031426 -0.002405 -0.000102 -0.000000 0.272023 0.355338 7 N 6.996970 0.121174 0.001390 0.000000 0.186331 0.002898 8 N 0.121174 8.015317 0.003352 0.000000 -0.217432 0.303257 9 N 0.001390 0.003352 7.072230 -0.000000 0.000269 0.003208 10 N 0.000000 0.000000 -0.000000 6.973185 -0.000000 -0.000000 11 C 0.186331 -0.217432 0.000269 -0.000000 5.538409 -0.255322 12 C 0.002898 0.303257 0.003208 -0.000000 -0.255322 5.872409 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0.172705 22 C 0.189238 -0.095283 0.008967 0.003679 -0.021262 0.119208 23 C 0.658972 -0.077362 0.016912 0.005576 0.003073 0.002132 24 C -0.270776 0.005365 0.006023 0.002836 0.024075 0.019555 25 C -0.089050 -0.038359 0.072194 0.047658 -0.082426 -0.000610 26 C -0.004604 0.528628 -0.030794 0.028376 -0.015851 0.000309 27 C 0.047455 0.010482 0.256961 0.055796 -0.037202 -0.000270 28 C 0.000577 -0.002181 -0.002200 -0.033406 -0.044903 -0.000090 29 C -0.004154 -0.049320 0.084280 0.298190 0.056695 -0.000341 30 C -0.079699 0.015025 0.011230 -0.028073 0.431480 -0.001728 31 C 0.003352 0.040087 -0.132444 -0.088269 0.036982 0.000013 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000840 33 H -0.000244 0.000019 -0.000000 0.000000 0.000006 0.001783 34 H 0.000665 -0.000070 -0.000000 -0.000004 0.000107 0.007562 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000995 36 H 0.000886 -0.000377 0.000025 0.000907 -0.010825 -0.030208 37 H 0.436480 -0.037234 0.005776 -0.000416 0.002027 0.000076 38 H -0.037234 0.583057 -0.036672 0.003684 -0.006988 -0.000028 39 H 0.005776 -0.036672 0.491180 -0.003832 0.003556 0.000000 40 H -0.000416 0.003684 -0.003832 0.488088 -0.026024 -0.000017 41 H 0.002027 -0.006988 0.003556 -0.026024 0.496076 0.000510 42 H 0.000076 -0.000028 0.000000 -0.000017 0.000510 0.475492 43 H 0.000097 0.000175 -0.000006 0.000040 -0.000711 -0.028587 43 1 S -0.044140 2 F 0.000011 3 F 0.009209 4 O 0.004505 5 H 0.004979 6 N -0.000134 7 N -0.007517 8 N -0.013052 9 N 0.005534 10 N 0.000000 11 C -0.004705 12 C -0.000907 13 C 0.481486 14 C 0.120308 15 C -0.023520 16 C 0.026744 17 C 0.022990 18 C -0.001328 19 C -0.025759 20 C -0.094317 21 C -0.111112 22 C -0.069428 23 C 0.051112 24 C -0.058320 25 C -0.002575 26 C 0.000395 27 C 0.000507 28 C -0.000123 29 C 0.000311 30 C -0.003386 31 C 0.000009 32 H 0.000522 33 H -0.009224 34 H -0.004924 35 H 0.000257 36 H -0.002333 37 H 0.000097 38 H 0.000175 39 H -0.000006 40 H 0.000040 41 H -0.000711 42 H -0.028587 43 H 0.501676 Mulliken charges: 1 1 S -0.429081 2 F -0.195790 3 F -0.126553 4 O -0.176086 5 H 0.262726 6 N -0.230940 7 N -0.136794 8 N 0.126829 9 N 0.292486 10 N -0.234367 11 C -0.109762 12 C 0.042237 13 C -0.682754 14 C 0.858771 15 C 1.339820 16 C -0.155988 17 C -0.575303 18 C 0.076607 19 C -0.576544 20 C -0.984575 21 C -0.469143 22 C 0.189813 23 C 0.782180 24 C -0.895656 25 C 0.882276 26 C -0.610503 27 C -0.751445 28 C 2.166219 29 C -0.504676 30 C -0.251803 31 C -1.788917 32 H 0.203123 33 H 0.207656 34 H 0.197618 35 H 0.223920 36 H 0.314571 37 H 0.419026 38 H 0.097431 39 H 0.248728 40 H 0.242087 41 H 0.190238 42 H 0.247074 43 H 0.275243 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.429081 2 F -0.195790 3 F -0.126553 4 O 0.086640 6 N -0.230940 7 N -0.136794 8 N 0.126829 9 N 0.292486 10 N -0.234367 11 C 0.093361 12 C 0.249894 13 C -0.160437 14 C 0.858771 15 C 1.339820 16 C 0.041630 17 C -0.575303 18 C 0.300527 19 C -0.576544 20 C -0.984575 21 C -0.154572 22 C 0.189813 23 C 1.201207 24 C -0.895656 25 C 0.882276 26 C -0.513072 27 C -0.502717 28 C 2.166219 29 C -0.262589 30 C -0.061564 31 C -1.788917 APT charges: 1 1 S 0.754253 2 F -0.907844 3 F -0.419967 4 O -0.557613 5 H 0.246038 6 N -0.654635 7 N -0.333135 8 N -0.443633 9 N 0.271158 10 N -0.677288 11 C 0.306302 12 C 0.471769 13 C 0.652552 14 C -0.180226 15 C 0.542472 16 C -0.285481 17 C 0.896145 18 C 0.701428 19 C -1.238090 20 C 0.141372 21 C 0.969015 22 C -0.381651 23 C -0.769305 24 C -0.279066 25 C 0.080991 26 C -0.145655 27 C 0.038445 28 C -0.055185 29 C -0.070171 30 C -0.202582 31 C 0.569333 32 H 0.088398 33 H 0.126680 34 H 0.118792 35 H -0.074083 36 H 0.095854 37 H 0.200387 38 H 0.105706 39 H 0.065899 40 H 0.071760 41 H 0.111244 42 H 0.058503 43 H -0.008887 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.754253 2 F -0.907844 3 F -0.419967 4 O -0.311575 6 N -0.654635 7 N -0.333135 8 N -0.443633 9 N 0.271158 10 N -0.677288 11 C 0.394700 12 C 0.598450 13 C 0.702168 14 C -0.180226 15 C 0.542472 16 C -0.166689 17 C 0.896145 18 C 0.627345 19 C -1.238090 20 C 0.141372 21 C 1.064868 22 C -0.381651 23 C -0.568918 24 C -0.279066 25 C 0.080991 26 C -0.039948 27 C 0.104344 28 C -0.055185 29 C 0.001589 30 C -0.091338 31 C 0.569333 Electronic spatial extent (au): = 102062.4148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8949 Y= -14.0191 Z= 12.4872 Tot= 18.7953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.3868 YY= -401.2063 ZZ= -118.2290 XY= -12.2041 XZ= 50.1348 YZ= -14.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.5539 YY= -165.2656 ZZ= 117.7117 XY= -12.2041 XZ= 50.1348 YZ= -14.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.3852 YYY= -6857.8959 ZZZ= -4646.4679 XYY= -650.3695 XXY= -1454.2870 XXZ= -1153.8755 XZZ= 180.0614 YZZ= -1989.2645 YYZ= -2090.2915 XYZ= 238.3392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8209.2952 YYYY= -96489.5839 ZZZZ= -108121.3002 XXXY= -8606.5147 XXXZ= -5488.0486 YYYX= -12158.3759 YYYZ= -40594.3382 ZZZX= 23.1229 ZZZY= -49277.9898 XXYY= -13079.8607 XXZZ= -12472.1437 YYZZ= -34643.2093 XXYZ= -9156.4115 YYXZ= -1061.9037 ZZXY= 550.7200 N-N= 2.788559446156D+03 E-N=-9.688762573944D+03 KE= 1.749230191211D+03 Exact polarizability: 304.081 -73.879 674.072 22.851-397.3001341.762 Approx polarizability: 375.681-170.9131229.367 163.513-950.6672037.124 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 --- -3.1918 -0.0012 0.0007 0.0012 1.4510 6.8228 Low frequencies --- 14.1117 20.3795 27.3639 Diagonal vibrational polarizability: 398.5456002 287.5744305 558.0086442 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.9926 20.2209 27.3040 Red. masses -- 9.2365 4.1726 7.9358 Frc consts -- 0.0011 0.0010 0.0035 IR Inten -- 1.5183 0.1161 5.3264 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.02 0.01 -0.05 -0.00 -0.01 0.19 0.05 0.04 2 9 -0.18 0.03 0.26 0.02 -0.07 -0.01 0.07 0.03 -0.12 3 9 0.14 -0.03 -0.01 -0.04 0.00 -0.00 -0.07 0.06 0.00 4 8 0.11 -0.02 0.00 0.03 -0.01 0.00 -0.08 0.06 0.01 5 1 0.11 -0.02 0.02 0.04 -0.02 -0.02 -0.10 0.07 0.08 6 7 -0.08 0.01 -0.14 0.05 0.06 0.01 -0.11 -0.15 0.06 7 7 -0.03 -0.00 -0.10 0.00 0.05 0.01 -0.07 -0.10 -0.05 8 7 0.03 -0.01 -0.10 0.02 0.04 0.01 -0.07 -0.05 0.00 9 7 0.12 -0.01 0.00 -0.01 -0.00 -0.00 0.04 0.04 0.03 10 7 -0.25 0.04 -0.10 0.08 0.02 0.01 -0.22 -0.10 0.00 11 6 -0.09 0.01 -0.13 0.02 0.06 0.01 -0.10 -0.16 -0.01 12 6 -0.00 -0.00 -0.12 0.05 0.05 0.00 -0.09 -0.08 0.07 13 6 0.10 -0.02 -0.07 0.01 0.03 0.01 -0.06 0.02 -0.01 14 6 0.11 -0.02 0.00 0.01 -0.00 0.00 -0.06 0.05 -0.00 15 6 0.05 -0.01 0.06 -0.00 -0.02 -0.00 -0.04 0.05 -0.02 16 6 -0.03 0.00 0.13 0.01 -0.03 -0.00 -0.00 0.04 -0.05 17 6 -0.09 0.02 0.19 0.00 -0.05 -0.01 0.03 0.04 -0.09 18 6 -0.08 0.02 0.19 -0.03 -0.05 -0.00 0.04 0.04 -0.10 19 6 0.00 0.00 0.12 -0.04 -0.03 -0.00 0.00 0.04 -0.07 20 6 0.06 -0.01 0.06 -0.03 -0.02 -0.00 -0.04 0.05 -0.03 21 6 0.16 -0.02 0.01 -0.00 -0.00 0.00 -0.04 0.06 0.00 22 6 0.13 -0.02 0.01 -0.02 -0.00 -0.00 0.05 0.05 0.02 23 6 0.04 -0.01 -0.00 -0.06 -0.00 -0.02 0.23 0.03 0.05 24 6 0.06 -0.00 -0.01 -0.04 -0.00 -0.01 0.12 0.03 0.04 25 6 0.01 0.01 -0.02 -0.02 -0.00 -0.00 0.09 0.01 0.04 26 6 -0.10 0.01 -0.03 -0.23 -0.02 -0.05 -0.05 -0.02 -0.00 27 6 -0.16 0.02 -0.05 -0.21 -0.02 -0.04 -0.12 -0.05 -0.01 28 6 -0.11 0.02 -0.06 0.03 0.01 0.01 -0.04 -0.04 0.03 29 6 -0.00 0.02 -0.05 0.25 0.03 0.05 0.11 -0.01 0.07 30 6 0.06 0.01 -0.03 0.22 0.02 0.05 0.18 0.01 0.08 31 6 -0.19 0.03 -0.08 0.06 0.01 0.01 -0.13 -0.08 0.01 32 1 -0.14 0.02 -0.14 0.02 0.07 0.01 -0.10 -0.22 -0.04 33 1 0.03 -0.01 -0.13 0.06 0.04 -0.00 -0.09 -0.05 0.12 34 1 -0.06 0.00 0.13 0.03 -0.04 -0.00 0.01 0.04 -0.04 35 1 -0.13 0.03 0.26 -0.04 -0.06 -0.01 0.07 0.03 -0.14 36 1 0.20 -0.03 0.02 0.01 -0.01 0.00 -0.10 0.07 -0.02 37 1 0.00 -0.00 -0.01 -0.08 -0.00 -0.02 0.32 0.03 0.06 38 1 -0.14 0.00 -0.03 -0.42 -0.04 -0.09 -0.12 -0.03 -0.03 39 1 -0.24 0.02 -0.06 -0.38 -0.04 -0.08 -0.23 -0.07 -0.05 40 1 0.04 0.03 -0.05 0.43 0.05 0.09 0.18 -0.01 0.10 41 1 0.14 0.01 -0.02 0.38 0.04 0.08 0.29 0.04 0.11 42 1 0.11 -0.02 -0.08 -0.01 0.03 0.01 -0.05 0.03 -0.06 43 1 0.13 -0.03 -0.11 0.01 0.03 0.01 -0.06 0.05 0.01 4 5 6 A A A Frequencies -- 28.3892 40.9192 43.2095 Red. masses -- 7.4384 7.0931 9.4955 Frc consts -- 0.0035 0.0070 0.0104 IR Inten -- 0.9183 3.0566 4.4500 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.05 -0.06 -0.09 -0.01 -0.02 0.10 -0.13 0.02 2 9 -0.15 0.01 0.11 0.23 -0.02 -0.10 -0.02 0.17 -0.08 3 9 0.00 0.06 -0.07 -0.10 0.05 0.16 -0.10 -0.03 0.16 4 8 0.05 0.06 -0.02 0.09 0.01 0.01 -0.08 -0.05 -0.10 5 1 0.06 0.04 -0.05 0.10 0.01 -0.04 -0.10 -0.04 -0.03 6 7 0.25 -0.18 0.20 -0.06 -0.06 -0.03 0.20 0.02 0.07 7 7 -0.07 -0.12 -0.09 -0.24 -0.04 -0.14 -0.04 -0.01 0.04 8 7 0.06 -0.02 0.04 0.00 0.01 -0.05 -0.01 -0.02 0.03 9 7 -0.02 0.04 -0.03 0.07 -0.01 0.02 -0.04 -0.13 -0.03 10 7 0.06 -0.10 0.02 0.02 0.03 -0.01 -0.01 0.26 -0.15 11 6 0.05 -0.22 0.01 -0.27 -0.08 -0.13 0.08 0.02 0.06 12 6 0.26 -0.06 0.21 0.11 -0.00 0.02 0.14 0.00 0.05 13 6 0.01 0.10 -0.01 0.06 0.05 -0.04 -0.07 -0.04 0.02 14 6 0.02 0.07 -0.03 0.08 0.02 0.02 -0.08 -0.05 -0.03 15 6 -0.01 0.05 -0.02 0.04 0.02 0.05 -0.06 0.01 -0.00 16 6 -0.05 0.04 0.03 0.13 0.00 -0.02 -0.04 0.06 -0.07 17 6 -0.10 0.03 0.06 0.12 -0.01 -0.02 -0.04 0.12 -0.01 18 6 -0.11 0.03 0.05 0.01 -0.00 0.07 -0.08 0.12 0.10 19 6 -0.07 0.04 0.00 -0.08 0.01 0.14 -0.10 0.07 0.16 20 6 -0.03 0.05 -0.03 -0.05 0.02 0.12 -0.09 0.02 0.11 21 6 0.00 0.06 -0.03 0.11 -0.01 0.04 -0.09 -0.11 -0.02 22 6 -0.02 0.06 -0.04 0.05 -0.01 0.02 -0.02 -0.13 -0.02 23 6 -0.03 0.03 -0.06 -0.12 -0.01 -0.02 0.14 -0.12 0.04 24 6 -0.03 0.03 -0.05 -0.02 -0.01 -0.00 0.04 -0.12 0.00 25 6 -0.02 0.00 -0.04 -0.02 -0.00 -0.00 0.04 -0.07 -0.02 26 6 -0.00 -0.02 -0.05 0.01 0.01 0.01 0.00 -0.01 0.02 27 6 0.02 -0.04 -0.04 0.02 0.01 0.01 -0.01 0.06 -0.00 28 6 0.01 -0.04 -0.01 -0.00 0.01 -0.01 0.02 0.08 -0.08 29 6 -0.01 -0.02 0.00 -0.03 0.00 -0.02 0.06 0.02 -0.12 30 6 -0.02 -0.00 -0.01 -0.04 -0.00 -0.02 0.06 -0.05 -0.09 31 6 0.04 -0.07 0.01 0.01 0.02 -0.01 0.00 0.17 -0.11 32 1 -0.01 -0.32 -0.05 -0.44 -0.12 -0.19 0.09 0.03 0.07 33 1 0.39 0.01 0.33 0.30 0.03 0.10 0.19 -0.00 0.06 34 1 -0.05 0.04 0.04 0.23 -0.00 -0.09 -0.01 0.06 -0.14 35 1 -0.15 0.02 0.08 -0.01 -0.02 0.07 -0.09 0.16 0.14 36 1 0.00 0.06 -0.02 0.16 -0.01 0.06 -0.15 -0.11 0.00 37 1 -0.04 0.03 -0.08 -0.21 -0.01 -0.05 0.22 -0.12 0.07 38 1 0.00 -0.01 -0.07 0.03 0.01 0.02 -0.02 -0.02 0.08 39 1 0.03 -0.06 -0.05 0.04 0.02 0.02 -0.04 0.11 0.03 40 1 -0.01 -0.03 0.03 -0.05 0.00 -0.03 0.08 0.03 -0.18 41 1 -0.04 0.02 0.00 -0.06 -0.01 -0.03 0.09 -0.10 -0.12 42 1 -0.03 0.12 -0.09 0.04 0.06 -0.08 -0.08 -0.04 0.05 43 1 0.02 0.18 0.05 0.12 0.08 -0.05 -0.09 -0.05 0.03 7 8 9 A A A Frequencies -- 57.2200 61.3109 84.1431 Red. masses -- 6.5032 9.4832 7.8730 Frc consts -- 0.0125 0.0210 0.0328 IR Inten -- 0.3682 0.6281 0.5826 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.03 -0.04 0.23 0.01 0.02 -0.05 -0.04 -0.09 2 9 0.05 -0.03 -0.03 0.04 -0.01 0.03 -0.03 -0.07 0.10 3 9 -0.13 0.05 0.08 -0.02 0.05 0.04 -0.02 0.10 -0.03 4 8 0.01 0.02 -0.01 0.08 0.04 0.01 0.10 0.09 0.03 5 1 0.01 0.03 -0.05 0.07 0.02 0.05 0.12 0.04 -0.04 6 7 -0.05 -0.09 -0.01 -0.17 -0.09 -0.00 -0.20 -0.05 0.12 7 7 0.30 -0.04 0.02 0.14 -0.04 -0.01 0.05 0.03 0.04 8 7 0.02 -0.03 -0.03 0.02 -0.00 -0.00 0.02 0.09 0.10 9 7 0.10 0.03 0.01 -0.14 -0.01 -0.04 0.02 -0.10 0.04 10 7 -0.10 -0.04 -0.03 0.37 0.05 0.06 -0.06 0.23 -0.17 11 6 0.25 -0.08 0.03 0.02 -0.09 -0.01 -0.08 -0.06 0.06 12 6 -0.18 -0.06 -0.04 -0.17 -0.04 0.00 -0.14 0.05 0.14 13 6 0.02 0.02 -0.04 0.05 0.06 -0.01 0.01 0.17 0.07 14 6 0.02 0.02 -0.01 0.05 0.04 0.01 0.02 0.10 0.05 15 6 -0.00 0.02 0.00 0.03 0.03 0.02 0.01 0.06 0.03 16 6 0.06 -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 0.03 0.01 -0.02 0.02 18 6 -0.15 -0.01 0.11 -0.04 0.00 0.07 0.08 -0.03 -0.11 19 6 -0.20 0.01 0.14 -0.06 0.02 0.07 0.09 0.01 -0.14 20 6 -0.11 0.02 0.07 -0.02 0.03 0.04 0.03 0.06 -0.05 21 6 0.06 0.02 -0.00 0.01 0.03 0.00 -0.02 0.04 0.05 22 6 0.04 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.04 0.01 23 6 -0.07 0.02 -0.04 0.09 -0.01 -0.01 -0.03 -0.12 -0.07 24 6 0.04 0.03 -0.01 -0.11 -0.02 -0.04 0.02 -0.14 -0.00 25 6 0.07 0.02 -0.00 -0.21 -0.03 -0.07 0.05 -0.14 0.00 26 6 0.08 0.01 -0.01 -0.23 -0.03 -0.07 0.05 -0.10 0.04 27 6 0.06 0.00 -0.01 -0.16 -0.02 -0.05 0.05 -0.04 0.02 28 6 0.02 -0.00 -0.01 -0.08 -0.01 -0.04 0.05 -0.03 -0.05 29 6 0.03 0.01 -0.00 -0.14 -0.02 -0.05 0.06 -0.07 -0.08 30 6 0.06 0.02 0.00 -0.21 -0.03 -0.07 0.06 -0.13 -0.05 31 6 -0.04 -0.02 -0.02 0.14 0.02 0.01 -0.00 0.08 -0.10 32 1 0.43 -0.09 0.06 0.08 -0.13 -0.01 -0.09 -0.13 0.02 33 1 -0.42 -0.06 -0.08 -0.30 -0.02 0.01 -0.20 0.09 0.19 34 1 0.15 -0.00 -0.10 0.10 0.01 -0.00 -0.06 0.03 0.15 35 1 -0.22 -0.03 0.16 -0.08 -0.01 0.09 0.12 -0.05 -0.17 36 1 0.11 0.02 0.01 -0.07 0.04 -0.00 -0.03 0.03 0.11 37 1 -0.14 0.03 -0.06 0.17 -0.02 -0.00 -0.05 -0.14 -0.11 38 1 0.10 0.02 -0.01 -0.26 -0.03 -0.07 0.05 -0.10 0.07 39 1 0.05 -0.00 -0.02 -0.14 -0.01 -0.05 0.04 0.00 0.05 40 1 0.01 0.00 0.00 -0.10 -0.01 -0.05 0.07 -0.06 -0.13 41 1 0.06 0.02 0.00 -0.22 -0.03 -0.07 0.07 -0.17 -0.09 42 1 0.01 0.03 -0.09 0.04 0.07 -0.07 -0.04 0.20 -0.00 43 1 0.03 0.06 -0.01 0.07 0.10 0.01 0.04 0.25 0.12 10 11 12 A A A Frequencies -- 103.4081 124.8371 138.3164 Red. masses -- 6.8786 7.9036 9.3416 Frc consts -- 0.0433 0.0726 0.1053 IR Inten -- 4.1441 0.8819 5.4205 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 0.02 -0.07 0.06 -0.02 -0.00 -0.04 2 9 -0.05 -0.00 0.02 -0.08 0.05 0.06 -0.15 0.01 0.09 3 9 -0.13 0.05 0.09 -0.12 -0.05 0.21 -0.19 -0.02 0.19 4 8 -0.03 0.02 0.00 0.20 -0.04 -0.07 -0.06 -0.03 -0.00 5 1 -0.04 0.02 0.09 0.22 -0.15 -0.07 -0.06 0.00 -0.05 6 7 0.18 -0.02 -0.05 -0.05 -0.05 0.01 -0.11 0.04 0.06 7 7 0.02 -0.01 -0.15 0.07 0.02 -0.10 -0.01 0.01 0.18 8 7 -0.11 0.01 -0.15 0.02 0.08 -0.05 0.09 -0.03 0.16 9 7 0.18 -0.03 0.09 -0.22 -0.02 -0.10 0.26 0.02 -0.00 10 7 0.10 0.08 0.04 -0.14 -0.20 0.05 0.16 -0.23 0.03 11 6 0.18 -0.03 -0.08 0.03 -0.06 -0.06 -0.13 0.05 0.12 12 6 0.01 0.00 -0.09 -0.05 0.04 0.02 0.02 -0.01 0.09 13 6 -0.06 0.05 -0.14 0.02 0.14 -0.06 0.01 -0.08 0.13 14 6 -0.03 0.02 0.01 0.05 -0.03 -0.02 -0.02 -0.03 -0.01 15 6 -0.09 0.03 0.06 -0.02 -0.03 0.02 0.02 -0.03 -0.04 16 6 -0.11 0.03 0.08 -0.04 -0.01 0.03 0.02 -0.02 -0.05 17 6 -0.01 0.01 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.02 18 6 0.13 0.00 -0.17 0.15 0.01 -0.07 0.09 -0.01 -0.09 19 6 0.11 0.01 -0.15 0.13 -0.00 -0.04 0.06 -0.01 -0.06 20 6 -0.04 0.03 -0.00 0.00 -0.03 0.05 -0.02 -0.03 0.00 21 6 0.11 -0.01 0.07 -0.06 -0.09 -0.04 0.05 -0.01 -0.02 22 6 0.15 -0.02 0.08 -0.13 -0.08 -0.05 0.15 -0.01 -0.01 23 6 -0.06 -0.03 0.03 -0.02 0.01 0.05 0.01 0.03 -0.04 24 6 0.05 -0.03 0.06 -0.12 0.03 -0.04 0.15 0.04 -0.03 25 6 -0.02 -0.04 0.05 -0.03 0.08 -0.03 0.07 0.07 -0.07 26 6 -0.06 -0.03 0.05 0.03 0.09 -0.02 0.00 0.07 -0.10 27 6 -0.09 -0.02 0.04 0.10 0.09 -0.01 -0.09 0.07 -0.13 28 6 -0.08 -0.01 0.03 0.11 0.08 0.00 -0.10 0.07 -0.14 29 6 -0.09 -0.03 0.02 0.10 0.09 0.01 -0.08 0.07 -0.14 30 6 -0.06 -0.04 0.03 0.03 0.09 -0.01 0.01 0.07 -0.11 31 6 -0.00 0.03 0.04 0.01 -0.01 0.01 -0.01 -0.02 -0.09 32 1 0.31 -0.05 -0.06 0.05 -0.13 -0.09 -0.22 0.08 0.11 33 1 -0.05 0.02 -0.08 -0.10 0.08 0.07 0.07 -0.04 0.06 34 1 -0.18 0.03 0.15 -0.11 -0.01 0.07 -0.01 -0.02 -0.04 35 1 0.26 -0.00 -0.30 0.24 0.03 -0.15 0.15 -0.00 -0.14 36 1 0.17 -0.02 0.09 -0.13 -0.09 -0.03 0.08 -0.02 -0.03 37 1 -0.17 -0.03 -0.00 0.07 0.03 0.11 -0.09 0.04 -0.05 38 1 -0.05 -0.03 0.06 0.00 0.08 -0.03 0.03 0.07 -0.09 39 1 -0.09 -0.01 0.05 0.12 0.09 -0.01 -0.12 0.08 -0.12 40 1 -0.10 -0.03 0.00 0.13 0.09 0.02 -0.11 0.07 -0.15 41 1 -0.06 -0.04 0.02 0.01 0.09 -0.01 0.04 0.06 -0.12 42 1 -0.08 0.06 -0.20 -0.10 0.19 -0.15 0.04 -0.09 0.20 43 1 0.02 0.10 -0.15 0.12 0.26 -0.03 -0.08 -0.13 0.15 13 14 15 A A A Frequencies -- 149.3866 163.8800 172.0155 Red. masses -- 8.3370 9.0024 9.1946 Frc consts -- 0.1096 0.1424 0.1603 IR Inten -- 12.4744 19.3260 0.6521 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 -0.07 0.15 0.02 -0.11 3 9 -0.14 0.07 0.20 -0.05 -0.24 0.15 0.14 -0.20 0.02 4 8 -0.16 0.03 0.12 0.15 -0.07 0.03 -0.01 -0.00 0.24 5 1 -0.19 0.13 0.14 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 -0.06 0.05 0.05 0.02 -0.02 -0.08 0.03 -0.04 8 7 -0.04 -0.14 -0.03 0.07 0.05 0.02 -0.19 0.06 -0.03 9 7 -0.18 0.07 -0.04 0.02 0.12 -0.01 0.01 0.03 0.02 10 7 -0.09 0.11 -0.13 0.05 0.32 -0.07 0.04 -0.15 -0.06 11 6 0.02 0.05 0.01 -0.03 -0.02 -0.02 0.08 -0.00 0.03 12 6 0.05 -0.09 -0.11 0.00 0.03 0.04 -0.10 0.05 0.05 13 6 0.01 -0.19 0.01 0.02 0.07 -0.00 -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 0.00 -0.05 -0.02 -0.03 0.08 18 6 0.11 -0.04 -0.03 0.05 0.01 0.01 0.06 -0.02 0.08 19 6 0.07 0.00 -0.02 0.05 -0.04 0.05 0.05 -0.03 0.11 20 6 0.00 0.03 0.06 -0.01 -0.15 0.01 -0.02 -0.10 0.11 21 6 0.01 0.11 0.01 -0.04 0.03 -0.07 -0.01 0.10 0.05 22 6 -0.09 0.11 -0.03 -0.02 0.11 -0.02 -0.01 0.07 0.01 23 6 0.02 0.04 -0.09 0.05 0.10 -0.03 0.04 0.00 -0.08 24 6 -0.11 0.02 -0.07 0.06 0.10 -0.01 0.03 -0.01 -0.03 25 6 -0.05 -0.03 -0.05 0.05 0.01 0.03 0.03 -0.01 -0.06 26 6 0.01 -0.05 -0.06 0.03 -0.06 -0.03 0.02 0.00 -0.06 27 6 0.10 -0.07 -0.03 -0.04 -0.16 -0.00 0.00 0.04 -0.09 28 6 0.11 -0.07 -0.01 -0.07 -0.18 0.08 0.01 0.05 -0.14 29 6 0.09 -0.05 0.01 -0.07 -0.12 0.13 0.02 0.04 -0.14 30 6 0.00 -0.03 -0.02 -0.01 -0.01 0.11 0.03 -0.00 -0.12 31 6 0.04 -0.03 -0.04 -0.03 -0.06 0.05 0.02 -0.00 -0.12 32 1 0.03 0.14 0.05 -0.06 -0.05 -0.04 0.20 -0.04 0.05 33 1 0.10 -0.14 -0.18 0.00 0.05 0.06 -0.16 0.07 0.08 34 1 0.08 -0.00 0.10 -0.08 -0.09 -0.15 -0.26 -0.07 0.20 35 1 0.14 -0.07 -0.09 0.08 0.05 0.01 0.14 -0.01 0.01 36 1 0.04 0.11 -0.02 -0.05 0.04 -0.14 0.02 0.09 0.04 37 1 0.11 0.02 -0.10 0.07 0.10 -0.04 0.06 -0.02 -0.10 38 1 -0.01 -0.05 -0.09 0.06 -0.05 -0.09 0.02 0.00 -0.05 39 1 0.13 -0.08 -0.04 -0.04 -0.23 -0.05 -0.01 0.07 -0.06 40 1 0.11 -0.05 0.04 -0.10 -0.13 0.20 0.02 0.04 -0.16 41 1 -0.03 -0.02 -0.01 -0.00 0.05 0.16 0.05 -0.04 -0.15 42 1 0.16 -0.23 0.08 -0.06 0.09 -0.03 -0.16 0.11 -0.08 43 1 -0.05 -0.31 -0.04 0.05 0.13 0.03 -0.02 0.15 -0.04 16 17 18 A A A Frequencies -- 186.6884 219.8678 235.3650 Red. masses -- 7.4269 7.1376 6.8470 Frc consts -- 0.1525 0.2033 0.2235 IR Inten -- 5.7199 11.5966 7.2557 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.02 -0.06 0.12 -0.00 0.06 -0.10 2 9 0.05 -0.07 0.10 0.14 -0.06 -0.03 0.05 0.04 -0.13 3 9 0.01 0.07 0.03 0.01 0.09 -0.04 -0.06 0.00 -0.03 4 8 0.01 0.01 -0.02 0.00 -0.04 -0.15 0.08 0.00 -0.03 5 1 0.02 0.01 -0.05 -0.04 -0.05 0.13 0.09 -0.03 -0.04 6 7 0.04 -0.01 -0.04 -0.03 0.01 0.02 -0.07 -0.00 -0.12 7 7 -0.01 -0.01 -0.06 0.02 -0.00 0.06 0.13 -0.05 0.07 8 7 -0.04 -0.01 -0.05 0.05 -0.01 0.05 0.25 -0.09 0.05 9 7 -0.14 -0.01 -0.04 0.02 0.05 -0.09 -0.07 -0.01 0.02 10 7 0.18 -0.01 0.06 0.04 0.12 -0.14 -0.01 -0.04 0.10 11 6 0.03 -0.01 -0.04 -0.03 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.01 -0.01 -0.05 0.01 -0.01 0.03 0.15 -0.07 -0.06 13 6 0.01 0.00 -0.03 -0.02 -0.02 0.02 0.10 -0.07 0.01 14 6 0.02 0.00 0.01 -0.01 -0.05 -0.02 0.05 0.00 -0.01 15 6 0.05 0.04 0.02 -0.11 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 0.02 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 -0.01 0.02 0.02 0.01 -0.02 0.00 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 -0.11 -0.01 -0.03 0.04 -0.10 -0.03 0.07 0.03 0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.07 -0.03 -0.05 0.05 -0.01 23 6 0.28 0.00 0.08 -0.04 0.09 0.08 0.07 -0.04 -0.06 24 6 0.18 0.00 0.04 0.00 0.13 -0.04 0.00 -0.06 0.01 25 6 0.20 0.01 0.05 0.03 0.13 -0.07 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.06 0.02 -0.17 -0.02 -0.01 0.10 27 6 -0.14 0.00 -0.02 0.03 -0.13 -0.14 -0.03 0.07 0.09 28 6 -0.22 -0.00 -0.05 -0.01 -0.16 -0.04 -0.02 0.08 0.04 29 6 -0.12 -0.01 -0.04 -0.02 -0.04 0.06 -0.00 0.01 -0.01 30 6 0.10 0.00 0.02 0.01 0.11 0.01 0.01 -0.06 0.02 31 6 -0.11 0.00 -0.02 0.01 -0.14 -0.05 -0.02 0.08 0.05 32 1 0.06 -0.01 -0.04 -0.06 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.01 -0.05 0.02 -0.01 0.02 0.22 -0.11 -0.11 34 1 0.09 0.02 0.04 -0.24 0.05 0.27 -0.35 0.02 0.22 35 1 0.00 -0.03 0.04 0.11 -0.00 -0.12 0.12 0.01 -0.19 36 1 -0.08 -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 0.15 0.16 -0.07 -0.08 38 1 0.15 0.01 0.07 0.09 0.05 -0.28 -0.03 -0.02 0.17 39 1 -0.22 0.00 -0.03 0.04 -0.21 -0.20 -0.04 0.10 0.11 40 1 -0.17 -0.01 -0.06 -0.05 -0.07 0.19 0.01 0.03 -0.08 41 1 0.18 -0.00 0.02 0.00 0.19 0.08 0.02 -0.09 -0.01 42 1 0.02 0.00 -0.05 -0.04 -0.02 0.04 0.16 -0.09 0.03 43 1 0.04 0.01 -0.05 -0.04 -0.01 0.04 -0.01 -0.10 0.07 19 20 21 A A A Frequencies -- 270.4851 282.5814 288.4864 Red. masses -- 11.6381 6.0326 6.4357 Frc consts -- 0.5017 0.2838 0.3156 IR Inten -- 3.6756 6.0761 3.9112 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.06 0.19 -0.12 -0.02 0.03 -0.07 0.03 -0.04 2 9 -0.13 0.20 -0.12 -0.00 -0.02 0.01 -0.00 0.04 -0.02 3 9 -0.10 0.12 -0.12 0.02 -0.06 0.02 -0.03 0.12 -0.05 4 8 0.13 0.02 0.49 -0.19 0.04 0.05 0.29 -0.08 -0.06 5 1 0.22 -0.05 0.02 -0.22 0.18 -0.00 0.36 -0.29 -0.24 6 7 0.02 0.01 -0.10 -0.05 -0.03 -0.00 0.07 0.04 0.02 7 7 0.03 -0.05 0.02 0.11 0.05 -0.09 -0.15 -0.06 0.12 8 7 0.06 -0.08 -0.01 0.14 0.10 -0.01 -0.20 -0.12 0.02 9 7 -0.11 -0.01 0.04 0.05 0.00 0.02 0.09 0.02 0.02 10 7 0.07 -0.04 -0.16 -0.11 -0.02 -0.06 -0.10 -0.01 -0.01 11 6 -0.01 0.02 -0.03 -0.02 -0.04 -0.08 0.02 0.05 0.11 12 6 0.07 -0.06 -0.09 0.07 0.07 0.03 -0.10 -0.09 -0.03 13 6 0.10 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.02 0.03 14 6 0.08 0.06 0.13 -0.02 0.01 -0.00 0.04 -0.04 0.01 15 6 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 0.01 -0.01 -0.08 0.00 -0.01 -0.01 -0.01 0.02 0.01 17 6 -0.02 0.02 -0.08 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 18 6 -0.05 0.02 -0.06 -0.00 -0.01 0.00 -0.00 0.01 -0.01 19 6 -0.06 -0.01 -0.06 0.00 -0.00 0.00 -0.01 0.00 -0.01 20 6 -0.04 -0.01 -0.07 -0.00 -0.01 -0.00 0.00 0.01 -0.00 21 6 0.05 0.07 0.13 0.06 0.00 0.03 -0.01 -0.04 -0.02 22 6 -0.05 -0.02 0.07 -0.03 -0.01 0.00 0.00 0.01 -0.00 23 6 -0.03 0.00 0.16 0.27 0.01 0.11 0.19 0.02 0.03 24 6 -0.04 0.01 0.05 0.11 0.02 0.04 0.11 0.01 0.02 25 6 0.03 0.01 -0.00 -0.10 0.00 -0.02 -0.07 -0.00 -0.02 26 6 0.06 -0.04 -0.06 -0.17 -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 -0.14 0.18 -0.00 0.02 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 -0.01 -0.05 -0.14 -0.01 -0.03 31 6 0.00 -0.07 -0.16 0.17 -0.01 0.01 0.13 0.01 0.04 32 1 -0.05 0.07 -0.02 -0.08 -0.10 -0.12 0.11 0.13 0.17 33 1 0.11 -0.10 -0.13 0.09 0.10 0.09 -0.13 -0.13 -0.11 34 1 -0.02 -0.01 -0.06 0.02 -0.01 -0.03 -0.04 0.02 0.02 35 1 -0.07 0.01 -0.05 0.00 -0.00 0.00 0.00 0.01 -0.02 36 1 0.03 0.06 0.20 0.20 -0.01 0.09 0.03 -0.04 -0.07 37 1 0.00 0.04 0.22 0.47 0.02 0.18 0.29 0.01 0.05 38 1 0.09 -0.02 -0.09 -0.27 -0.03 -0.09 -0.22 -0.02 -0.05 39 1 0.00 -0.04 -0.07 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 40 1 0.01 -0.02 -0.03 0.01 -0.01 0.01 -0.00 -0.00 0.01 41 1 0.09 -0.01 -0.08 -0.26 -0.02 -0.07 -0.21 -0.02 -0.04 42 1 0.16 -0.02 -0.07 -0.03 0.03 0.06 0.02 -0.02 -0.09 43 1 0.11 0.00 0.02 0.01 0.02 -0.03 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 307.9133 341.7382 356.8307 Red. masses -- 9.9415 8.2779 4.3623 Frc consts -- 0.5553 0.5696 0.3273 IR Inten -- 11.7527 34.5263 20.9124 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.02 0.07 -0.05 -0.02 -0.01 -0.00 2 9 0.00 0.03 -0.02 -0.05 0.15 -0.05 -0.07 0.06 -0.05 3 9 -0.02 0.04 -0.02 -0.05 0.32 -0.10 0.00 -0.09 -0.02 4 8 -0.06 0.02 0.33 -0.11 -0.27 0.03 -0.02 0.11 -0.16 5 1 0.03 0.07 -0.26 -0.13 -0.19 0.05 -0.09 0.22 0.18 6 7 0.01 0.01 0.03 -0.04 -0.02 0.10 0.02 0.01 0.06 7 7 -0.03 0.01 0.02 0.03 0.09 -0.10 -0.07 0.01 0.04 8 7 -0.03 0.01 0.01 0.00 0.15 -0.02 -0.09 -0.00 0.01 9 7 0.04 -0.12 -0.19 -0.05 0.05 -0.01 -0.12 -0.01 -0.02 10 7 -0.05 0.13 0.17 0.01 -0.01 0.02 0.03 0.00 0.00 11 6 0.00 0.01 0.02 0.01 -0.04 -0.03 0.01 0.01 0.06 12 6 -0.02 0.01 0.02 -0.03 0.12 0.10 -0.07 0.00 0.04 13 6 0.01 0.00 0.00 -0.04 -0.09 0.01 0.06 -0.02 0.02 14 6 0.02 0.04 0.02 0.00 -0.26 0.02 0.09 0.06 0.03 15 6 0.01 -0.00 0.00 0.05 -0.08 0.07 -0.01 0.01 0.02 16 6 -0.02 -0.00 0.02 0.02 -0.06 0.03 0.03 -0.04 -0.02 17 6 -0.01 0.01 0.01 0.03 -0.05 0.01 0.01 -0.04 -0.03 18 6 0.00 0.00 -0.00 0.05 -0.07 0.03 0.01 -0.05 -0.03 19 6 -0.01 0.02 -0.01 0.03 -0.13 0.04 -0.04 -0.02 -0.02 20 6 -0.01 0.00 -0.02 0.06 -0.05 0.07 -0.05 -0.02 0.00 21 6 0.08 0.02 -0.02 0.14 -0.13 -0.02 0.32 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.01 0.00 0.00 23 6 0.09 -0.06 -0.13 0.02 0.03 -0.04 0.08 -0.01 0.03 24 6 0.03 -0.02 -0.13 -0.03 0.01 -0.02 -0.07 -0.01 -0.01 25 6 0.01 0.15 -0.10 -0.00 -0.04 0.01 -0.02 0.01 -0.01 26 6 0.01 0.16 -0.09 0.02 -0.02 0.03 0.03 0.01 -0.00 27 6 0.01 0.03 -0.03 0.00 0.01 0.02 0.02 0.00 -0.00 28 6 -0.04 -0.00 0.17 -0.02 0.01 -0.00 -0.04 -0.01 -0.01 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.01 0.01 30 6 -0.03 0.14 0.09 0.02 -0.03 0.00 0.03 0.02 0.01 31 6 -0.05 -0.03 0.22 -0.03 0.02 -0.01 -0.05 -0.01 -0.01 32 1 0.02 0.01 0.03 0.03 -0.15 -0.07 0.06 0.02 0.08 33 1 -0.03 0.01 0.02 -0.07 0.19 0.21 -0.10 0.01 0.04 34 1 -0.04 -0.00 0.01 0.02 -0.06 0.04 0.08 -0.04 -0.03 35 1 0.02 -0.01 -0.03 0.05 -0.05 0.04 0.02 -0.07 -0.06 36 1 0.13 -0.01 0.13 0.37 -0.11 -0.14 0.66 -0.02 0.22 37 1 0.13 -0.05 -0.09 0.07 0.01 -0.05 0.24 -0.01 0.06 38 1 0.02 0.17 -0.13 0.02 -0.02 0.05 0.05 0.01 -0.00 39 1 0.05 -0.10 -0.13 0.01 0.03 0.04 0.05 -0.00 -0.00 40 1 -0.05 0.02 0.22 0.02 -0.00 -0.04 0.03 0.01 0.02 41 1 -0.06 0.28 0.20 0.04 -0.05 -0.01 0.07 0.02 0.02 42 1 0.02 0.00 -0.00 -0.21 -0.07 0.19 0.16 -0.05 0.06 43 1 0.02 0.00 -0.00 0.08 -0.11 -0.10 0.04 -0.10 -0.04 25 26 27 A A A Frequencies -- 377.1416 385.6502 397.0149 Red. masses -- 7.3306 3.6425 2.1331 Frc consts -- 0.6143 0.3192 0.1981 IR Inten -- 15.7978 35.2065 2.7061 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.02 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 2 9 0.08 -0.01 -0.16 -0.06 0.14 -0.08 0.01 -0.04 0.01 3 9 -0.09 0.02 0.17 0.01 0.08 0.00 0.02 0.01 0.02 4 8 -0.00 0.03 -0.00 -0.04 0.10 -0.09 -0.05 -0.05 0.02 5 1 -0.01 0.06 0.01 -0.16 0.15 0.61 -0.03 -0.03 -0.13 6 7 0.01 -0.00 0.03 0.00 0.01 -0.05 -0.01 0.02 -0.04 7 7 -0.03 0.02 -0.03 0.01 -0.03 0.03 0.00 -0.04 0.07 8 7 -0.04 0.03 -0.02 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 0.02 0.03 -0.04 -0.04 0.03 -0.05 -0.03 13 6 0.05 -0.05 0.02 -0.02 0.09 -0.02 -0.08 0.15 -0.06 14 6 0.04 0.02 -0.00 -0.01 0.07 0.01 -0.03 -0.05 -0.01 15 6 0.12 0.01 -0.11 -0.00 -0.01 0.03 -0.01 -0.01 0.00 16 6 -0.09 0.00 0.07 0.04 -0.13 0.05 0.02 0.02 -0.04 17 6 -0.22 -0.02 0.15 0.04 -0.14 0.04 -0.02 0.02 -0.01 18 6 -0.24 -0.02 0.21 0.06 -0.15 0.09 -0.04 0.03 0.03 19 6 0.23 -0.04 -0.23 0.04 -0.10 0.02 0.05 -0.01 -0.02 20 6 0.26 -0.01 -0.22 0.04 -0.02 0.05 0.04 -0.01 -0.01 21 6 0.03 0.01 -0.00 -0.11 0.05 -0.01 0.10 -0.04 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 23 6 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.02 0.01 0.00 24 6 -0.01 0.01 0.00 0.04 -0.02 0.00 -0.03 0.00 -0.01 25 6 -0.00 -0.01 0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.00 26 6 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 27 6 0.00 -0.00 0.01 -0.02 -0.00 -0.02 0.02 0.00 0.01 28 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.00 -0.01 29 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 30 6 0.00 -0.01 -0.00 -0.02 0.02 -0.00 0.02 -0.00 0.00 31 6 -0.00 0.01 -0.01 0.03 -0.01 0.02 -0.03 0.00 -0.01 32 1 0.04 -0.03 -0.00 -0.03 0.06 0.02 -0.05 0.09 0.05 33 1 -0.05 0.04 0.04 0.05 -0.07 -0.08 0.06 -0.09 -0.08 34 1 -0.07 0.00 0.08 0.14 -0.14 0.15 0.03 0.02 -0.08 35 1 -0.42 0.02 0.42 0.01 -0.19 0.10 -0.06 0.06 0.08 36 1 0.03 0.01 0.01 -0.27 0.05 -0.00 0.25 -0.04 0.03 37 1 0.01 0.01 0.02 -0.07 -0.02 -0.02 0.08 0.00 0.01 38 1 -0.00 -0.01 0.02 -0.02 0.02 -0.03 0.01 -0.01 0.01 39 1 0.00 0.01 0.01 -0.04 -0.02 -0.03 0.04 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 -0.01 -0.05 0.03 0.00 0.05 -0.01 0.01 42 1 0.15 -0.09 0.14 -0.10 0.14 -0.21 -0.40 0.28 -0.42 43 1 0.01 -0.18 -0.06 0.04 0.26 0.09 0.11 0.56 0.14 28 29 30 A A A Frequencies -- 405.7422 441.8250 447.7164 Red. masses -- 2.8715 5.9120 8.0766 Frc consts -- 0.2785 0.6800 0.9539 IR Inten -- 0.2854 52.3180 304.7348 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.06 -0.08 0.00 -0.02 0.02 2 9 0.00 -0.00 0.00 -0.06 -0.06 -0.06 -0.19 -0.21 -0.17 3 9 0.00 -0.00 0.00 0.07 0.05 0.05 0.23 0.11 0.20 4 8 -0.00 -0.00 0.00 0.05 -0.01 -0.06 0.06 0.01 0.06 5 1 -0.00 0.00 -0.01 0.12 -0.10 -0.36 -0.01 -0.05 0.57 6 7 -0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.02 7 7 -0.00 -0.00 0.00 0.04 -0.00 -0.03 -0.01 0.01 0.01 8 7 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.00 0.01 0.00 9 7 -0.00 0.00 -0.00 0.01 -0.11 0.19 -0.02 0.03 -0.08 10 7 0.00 0.00 0.00 0.06 0.03 -0.06 -0.04 -0.00 0.03 11 6 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.00 0.00 0.01 12 6 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.01 0.01 0.01 13 6 -0.00 0.00 -0.00 -0.03 -0.04 0.03 0.00 -0.02 -0.00 14 6 0.00 -0.00 0.00 -0.06 0.00 0.06 0.01 0.01 0.00 15 6 -0.00 -0.00 -0.00 -0.06 0.02 0.06 -0.03 0.09 -0.01 16 6 0.00 0.00 -0.00 0.02 0.04 -0.06 -0.08 0.14 -0.08 17 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.07 -0.13 -0.03 -0.24 18 6 -0.00 0.00 -0.00 -0.04 -0.01 0.01 -0.01 0.00 -0.08 19 6 0.00 0.00 -0.00 0.06 -0.08 -0.02 -0.02 -0.16 0.12 20 6 0.00 -0.00 -0.00 0.03 0.02 0.07 0.10 0.09 0.18 21 6 0.01 -0.00 0.00 -0.08 -0.01 0.11 0.05 0.02 -0.03 22 6 -0.00 -0.00 -0.00 0.01 0.01 0.14 -0.01 -0.00 -0.06 23 6 0.00 0.00 -0.00 0.08 -0.16 0.01 -0.04 0.05 0.00 24 6 0.00 0.00 -0.00 -0.05 -0.15 0.10 0.03 0.04 -0.04 25 6 -0.01 -0.00 -0.00 -0.13 0.13 -0.02 0.09 -0.04 0.00 26 6 0.20 0.02 0.04 0.01 0.11 -0.07 -0.00 -0.03 0.01 27 6 -0.19 -0.02 -0.04 0.08 0.01 -0.04 -0.05 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.04 -0.04 -0.03 0.03 0.01 0.02 29 6 0.20 0.02 0.04 0.05 0.09 0.07 -0.04 -0.04 -0.03 30 6 -0.20 -0.02 -0.04 -0.01 0.18 0.01 0.01 -0.06 -0.01 31 6 -0.01 0.00 -0.00 -0.10 -0.14 -0.04 0.07 0.05 0.03 32 1 -0.00 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.00 0.01 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 0.04 -0.10 -0.05 0.13 0.11 35 1 -0.00 0.01 0.00 -0.05 0.07 0.08 0.07 0.23 0.00 36 1 0.03 -0.00 0.00 -0.12 -0.00 0.08 0.08 0.01 0.00 37 1 -0.02 0.00 -0.00 0.16 -0.26 -0.11 -0.08 0.09 0.04 38 1 0.46 0.05 0.10 0.11 0.14 -0.17 -0.06 -0.04 0.04 39 1 -0.42 -0.04 -0.09 0.20 -0.02 -0.06 -0.12 -0.01 -0.01 40 1 0.45 0.05 0.10 0.13 0.08 0.21 -0.10 -0.04 -0.09 41 1 -0.43 -0.05 -0.10 0.06 0.23 0.06 -0.04 -0.07 -0.03 42 1 -0.01 0.01 -0.02 0.06 -0.07 0.12 0.06 -0.05 0.05 43 1 0.01 0.02 0.00 -0.09 -0.14 -0.02 -0.04 -0.08 -0.02 31 32 33 A A A Frequencies -- 459.4132 465.2242 485.0313 Red. masses -- 5.2025 1.3454 5.0936 Frc consts -- 0.6469 0.1716 0.7060 IR Inten -- 5.8240 31.8648 8.9586 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.03 -0.04 -0.02 0.01 -0.02 0.01 0.02 -0.01 2 9 0.02 0.00 0.03 0.02 -0.01 0.03 0.01 -0.02 -0.01 3 9 -0.04 -0.04 -0.03 -0.02 -0.03 -0.01 -0.03 0.03 0.02 4 8 0.01 -0.04 -0.02 0.04 -0.04 0.02 -0.08 0.02 -0.03 5 1 -0.04 -0.05 0.30 -0.11 -0.08 0.96 -0.08 0.16 -0.19 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 7 7 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 8 7 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 9 7 -0.09 -0.05 0.06 0.01 -0.01 0.01 -0.03 -0.05 0.06 10 7 -0.10 0.00 -0.06 0.01 0.01 0.01 -0.00 -0.00 -0.05 11 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 13 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.06 0.05 0.00 14 6 0.01 -0.04 0.06 0.01 -0.03 0.01 0.06 -0.01 -0.01 15 6 -0.04 -0.01 0.05 0.01 -0.00 -0.02 0.24 -0.06 -0.20 16 6 0.05 0.03 -0.05 -0.00 0.02 -0.01 -0.16 0.01 0.11 17 6 0.01 0.05 -0.01 0.02 0.04 -0.02 0.01 0.02 -0.03 18 6 -0.07 0.05 0.00 -0.03 0.05 -0.02 0.09 0.01 -0.09 19 6 0.05 0.00 -0.08 -0.02 0.01 -0.00 -0.20 -0.03 0.23 20 6 -0.03 -0.01 -0.02 0.01 -0.00 -0.04 0.17 -0.06 -0.13 21 6 0.07 -0.03 0.08 0.00 0.00 -0.01 -0.00 0.00 0.01 22 6 -0.11 0.00 0.04 0.02 0.01 0.01 -0.01 0.01 0.03 23 6 -0.12 -0.08 -0.04 0.03 -0.02 0.00 -0.01 -0.07 0.01 24 6 0.05 -0.07 0.06 -0.00 -0.02 -0.00 -0.01 -0.06 0.05 25 6 0.26 0.09 0.06 -0.04 0.00 -0.02 0.02 0.04 0.03 26 6 0.02 0.05 -0.03 -0.00 0.01 -0.01 0.01 0.03 0.00 27 6 -0.16 -0.01 -0.06 0.03 0.01 -0.00 -0.02 -0.00 -0.01 28 6 0.09 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.16 0.03 -0.01 0.02 0.00 0.01 -0.03 0.04 0.02 30 6 0.00 0.08 0.01 -0.00 0.01 -0.00 -0.00 0.06 0.01 31 6 0.27 -0.04 0.05 -0.04 -0.01 0.00 0.04 -0.05 -0.01 32 1 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 0.02 0.02 33 1 0.01 0.00 0.00 0.00 0.01 0.01 -0.04 -0.01 -0.02 34 1 0.08 0.03 -0.09 -0.05 0.02 0.10 -0.51 0.02 0.29 35 1 -0.13 0.06 0.07 -0.06 0.05 0.02 0.20 0.04 -0.18 36 1 0.17 -0.03 0.07 -0.04 0.01 -0.04 -0.02 0.01 -0.01 37 1 -0.19 -0.13 -0.13 0.06 -0.03 -0.01 -0.01 -0.11 -0.05 38 1 -0.12 0.05 -0.11 0.02 0.01 -0.01 -0.00 0.04 -0.04 39 1 -0.38 -0.06 -0.13 0.07 0.00 -0.00 -0.05 -0.00 -0.01 40 1 -0.41 -0.01 -0.01 0.06 0.01 0.02 -0.07 0.02 0.06 41 1 -0.17 0.08 -0.01 0.02 0.02 0.01 -0.02 0.06 0.01 42 1 -0.06 0.01 -0.02 -0.06 0.01 -0.01 -0.06 0.11 -0.14 43 1 0.05 0.04 0.00 0.02 0.03 0.00 0.18 0.20 0.04 34 35 36 A A A Frequencies -- 535.4382 541.0094 555.0449 Red. masses -- 6.2597 7.6792 5.8052 Frc consts -- 1.0574 1.3243 1.0537 IR Inten -- 860.5759 85.6180 3.7260 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.05 -0.02 0.14 0.12 -0.06 -0.05 -0.01 2 9 -0.05 0.04 -0.05 -0.03 0.03 -0.02 0.02 -0.00 0.05 3 9 0.10 -0.05 0.10 0.04 -0.03 0.06 -0.03 0.05 -0.01 4 8 0.05 -0.10 0.06 0.02 -0.05 0.02 0.08 0.04 -0.03 5 1 0.08 -0.28 0.12 0.08 -0.15 -0.22 0.13 -0.19 -0.07 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.05 0.00 0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.01 -0.00 0.01 0.00 -0.06 0.04 -0.13 0.02 -0.03 10 7 0.03 -0.05 -0.13 -0.07 0.11 0.23 -0.08 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 12 6 0.02 0.01 0.01 0.02 0.00 0.00 0.05 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.07 -0.02 -0.01 -0.18 -0.04 -0.03 14 6 -0.08 -0.03 -0.07 -0.06 -0.02 -0.02 -0.15 0.06 -0.04 15 6 0.00 0.16 -0.09 0.01 0.09 -0.05 -0.07 -0.04 -0.02 16 6 0.05 -0.07 0.08 0.02 -0.03 0.06 -0.04 -0.05 -0.01 17 6 0.05 -0.14 0.03 0.05 -0.08 0.00 0.11 -0.00 -0.07 18 6 0.03 -0.15 0.02 0.02 -0.09 0.01 0.03 0.00 0.07 19 6 -0.13 0.28 -0.05 -0.09 0.15 -0.02 0.02 -0.02 0.07 20 6 -0.02 0.22 -0.12 0.02 0.12 -0.09 0.10 -0.05 -0.06 21 6 0.05 -0.07 -0.02 0.02 -0.04 0.01 0.03 0.09 0.03 22 6 -0.03 -0.02 -0.01 -0.04 0.01 0.03 0.32 0.04 0.08 23 6 0.00 0.02 -0.05 -0.02 -0.13 0.05 0.10 0.01 0.02 24 6 -0.03 0.04 0.04 0.00 -0.12 -0.05 -0.14 0.01 -0.04 25 6 -0.02 0.04 0.11 0.06 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.01 -0.01 0.11 0.05 0.03 -0.21 0.09 0.00 0.02 27 6 -0.03 -0.02 0.09 0.03 0.05 -0.20 -0.08 -0.01 -0.02 28 6 0.01 -0.01 -0.04 -0.02 0.03 0.06 -0.11 -0.01 -0.02 29 6 -0.03 0.07 0.06 0.03 -0.10 -0.12 -0.07 -0.02 -0.02 30 6 -0.02 0.06 0.08 0.05 -0.09 -0.15 0.08 -0.00 0.02 31 6 0.04 -0.03 -0.12 -0.03 -0.00 0.25 0.22 0.05 0.04 32 1 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.02 33 1 0.05 0.01 0.02 0.04 0.00 0.01 0.10 0.01 0.02 34 1 0.14 -0.08 0.30 0.02 -0.04 0.19 -0.24 -0.04 0.11 35 1 -0.00 -0.38 -0.12 -0.05 -0.23 -0.03 -0.10 0.02 0.22 36 1 0.25 -0.07 0.01 0.18 -0.04 0.03 -0.10 0.10 -0.00 37 1 0.08 0.01 -0.04 0.03 -0.17 0.00 0.20 0.03 0.08 38 1 -0.01 -0.00 0.07 0.05 0.02 -0.14 0.24 0.02 0.05 39 1 -0.06 0.05 0.15 0.06 -0.08 -0.30 -0.01 -0.01 -0.00 40 1 -0.05 0.05 0.14 0.05 -0.07 -0.27 0.01 -0.01 -0.01 41 1 -0.02 0.04 0.06 0.04 -0.05 -0.11 0.22 0.02 0.05 42 1 -0.14 -0.03 0.01 -0.08 -0.02 0.01 -0.01 -0.11 0.13 43 1 -0.14 -0.04 -0.02 -0.08 -0.02 -0.01 -0.37 -0.21 -0.03 37 38 39 A A A Frequencies -- 560.6910 575.4770 580.4626 Red. masses -- 3.9081 6.9154 3.8034 Frc consts -- 0.7239 1.3493 0.7550 IR Inten -- 87.4076 29.0110 76.6396 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.04 0.00 0.01 0.05 -0.01 0.03 -0.00 -0.00 2 9 0.01 -0.01 -0.05 -0.01 0.02 -0.00 -0.01 0.01 0.00 3 9 0.04 -0.01 -0.00 0.00 -0.03 0.01 -0.00 -0.02 0.01 4 8 -0.05 -0.04 0.03 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 5 1 -0.10 0.11 0.11 -0.02 0.04 -0.04 -0.03 0.05 -0.02 6 7 0.01 0.01 0.02 0.01 -0.00 -0.01 0.01 0.00 -0.00 7 7 -0.04 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.07 -0.03 -0.01 0.03 -0.03 0.01 0.12 0.02 0.01 10 7 -0.05 -0.00 -0.01 -0.03 -0.13 0.06 -0.08 0.01 -0.04 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 -0.01 13 6 0.11 0.02 0.01 0.04 0.01 0.02 0.06 0.01 0.02 14 6 0.08 -0.04 -0.02 0.03 -0.02 0.04 0.04 -0.01 0.04 15 6 0.07 0.02 -0.05 0.01 0.02 0.04 -0.01 0.02 0.05 16 6 0.05 0.01 -0.02 0.01 0.03 0.03 -0.00 0.03 0.03 17 6 -0.20 -0.00 0.16 0.04 -0.00 -0.04 0.06 0.00 -0.06 18 6 0.02 -0.01 -0.06 -0.04 -0.01 -0.02 -0.04 -0.00 -0.01 19 6 0.01 0.04 -0.04 -0.03 -0.02 -0.03 -0.01 -0.03 -0.03 20 6 -0.12 0.04 0.09 0.01 0.02 -0.02 0.01 0.01 -0.01 21 6 -0.05 -0.04 -0.06 -0.03 -0.05 0.02 -0.02 -0.03 -0.00 22 6 0.20 -0.02 0.05 -0.04 -0.05 0.01 -0.18 -0.02 -0.04 23 6 0.06 -0.03 0.02 0.00 -0.02 0.01 -0.01 0.03 -0.01 24 6 -0.06 -0.02 -0.01 0.00 -0.02 0.00 0.03 0.02 -0.00 25 6 -0.03 -0.00 -0.00 -0.05 0.11 -0.07 -0.17 -0.04 -0.02 26 6 0.05 0.01 0.01 0.01 0.11 -0.03 0.04 -0.02 0.02 27 6 -0.04 0.00 -0.01 -0.01 -0.20 0.10 -0.01 0.04 -0.02 28 6 -0.07 -0.01 -0.02 -0.06 -0.16 0.05 -0.22 0.01 -0.06 29 6 -0.04 0.00 -0.01 0.01 -0.24 0.03 -0.02 0.05 -0.01 30 6 0.05 0.01 0.01 0.02 0.09 -0.06 0.05 -0.02 0.03 31 6 0.13 -0.01 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 0.36 -0.00 -0.21 -0.04 0.03 0.07 -0.07 0.03 0.08 35 1 0.32 -0.03 -0.37 -0.11 -0.03 0.04 -0.16 -0.01 0.10 36 1 -0.37 -0.02 -0.16 -0.05 -0.05 0.04 0.11 -0.04 0.04 37 1 0.06 -0.06 -0.01 -0.00 -0.05 -0.03 -0.03 0.05 0.01 38 1 0.16 0.02 0.04 0.17 0.15 -0.20 0.42 0.01 0.15 39 1 0.03 0.01 0.01 0.14 -0.33 0.00 0.35 0.11 0.09 40 1 0.04 0.01 0.01 0.08 -0.26 0.22 0.34 0.09 0.04 41 1 0.16 0.02 0.03 0.09 0.25 0.09 0.43 -0.01 0.08 42 1 -0.01 0.07 -0.09 0.00 0.03 -0.02 0.02 0.03 -0.02 43 1 0.21 0.13 0.02 0.09 0.05 0.02 0.10 0.05 0.01 40 41 42 A A A Frequencies -- 588.7660 605.5106 630.3933 Red. masses -- 4.3543 7.5425 7.7512 Frc consts -- 0.8893 1.6293 1.8148 IR Inten -- 306.0328 55.8150 1297.1122 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 -0.04 -0.02 0.18 0.08 0.00 -0.11 -0.03 2 9 -0.03 0.06 0.01 -0.02 -0.06 0.02 -0.12 -0.16 -0.10 3 9 0.02 -0.07 0.04 -0.04 0.04 -0.04 -0.06 0.03 -0.07 4 8 -0.06 -0.04 -0.00 -0.03 0.05 0.08 -0.05 -0.06 -0.04 5 1 -0.05 0.11 -0.22 -0.04 0.13 0.03 -0.10 0.11 0.06 6 7 0.02 0.00 -0.00 0.01 0.02 0.06 0.06 -0.00 -0.00 7 7 -0.02 -0.00 -0.01 -0.07 0.01 0.03 -0.09 -0.01 -0.04 8 7 0.00 -0.00 0.00 0.04 -0.00 -0.01 0.08 0.01 0.03 9 7 -0.07 0.03 -0.06 0.02 -0.21 -0.12 -0.04 0.12 0.12 10 7 0.02 0.01 -0.00 0.02 -0.02 -0.08 -0.01 0.01 0.05 11 6 0.01 0.00 -0.00 0.00 0.02 0.06 0.03 -0.00 -0.01 12 6 -0.02 -0.00 -0.01 -0.06 -0.01 0.03 -0.09 -0.00 -0.04 13 6 0.11 0.03 0.04 0.10 -0.00 -0.10 0.18 0.04 0.09 14 6 0.08 -0.04 0.08 0.08 0.03 -0.18 0.08 -0.06 0.07 15 6 -0.01 0.07 0.14 -0.13 -0.03 -0.01 -0.06 -0.05 0.02 16 6 0.01 0.10 0.10 -0.10 -0.08 -0.03 -0.07 -0.10 -0.04 17 6 0.17 -0.02 -0.14 0.14 -0.02 -0.14 0.06 -0.04 -0.12 18 6 -0.13 -0.04 -0.06 0.05 0.03 0.16 0.13 0.06 0.21 19 6 -0.08 -0.08 -0.09 0.14 0.10 0.01 0.13 0.38 0.07 20 6 0.02 0.05 -0.06 -0.04 0.00 0.06 -0.03 0.03 -0.03 21 6 -0.07 -0.10 0.01 0.05 -0.03 -0.21 -0.05 -0.00 0.08 22 6 0.19 -0.09 0.07 0.06 -0.11 -0.17 0.01 0.10 0.13 23 6 0.03 0.06 0.00 -0.02 -0.12 0.09 0.02 0.03 -0.08 24 6 -0.02 0.04 -0.02 -0.00 -0.11 0.01 0.00 0.05 0.02 25 6 0.05 -0.02 0.02 -0.01 0.02 0.03 0.00 -0.01 -0.01 26 6 -0.00 -0.03 0.01 -0.02 0.05 0.09 0.02 -0.03 -0.07 27 6 -0.00 0.02 -0.01 -0.02 -0.00 0.09 0.02 -0.01 -0.07 28 6 0.06 0.03 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 29 6 -0.00 0.03 -0.00 -0.01 0.02 0.03 0.00 -0.01 -0.02 30 6 -0.01 -0.03 0.01 -0.01 0.04 0.02 0.00 -0.01 -0.01 31 6 -0.05 -0.05 0.00 0.02 -0.07 -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 -0.06 -0.01 -0.03 -0.15 -0.00 0.03 -0.29 -0.02 -0.10 34 1 -0.16 0.10 0.25 -0.25 -0.08 0.07 -0.19 -0.10 0.05 35 1 -0.41 -0.10 0.18 -0.20 0.06 0.43 0.03 0.07 0.31 36 1 -0.44 -0.09 -0.06 0.01 -0.04 -0.14 -0.13 0.02 -0.06 37 1 -0.03 0.07 0.00 -0.00 -0.23 -0.05 -0.02 0.07 -0.02 38 1 -0.11 -0.05 0.02 -0.03 0.05 0.07 0.02 -0.03 -0.07 39 1 -0.11 0.04 -0.02 -0.03 0.03 0.12 0.02 -0.03 -0.09 40 1 -0.09 0.02 -0.06 -0.02 0.01 0.09 0.01 -0.00 -0.04 41 1 -0.09 -0.06 -0.03 -0.01 0.05 0.02 0.00 -0.01 -0.01 42 1 0.02 0.07 -0.05 0.17 -0.02 -0.06 0.05 0.09 -0.02 43 1 0.22 0.13 0.04 0.01 -0.06 -0.07 0.32 0.16 0.10 43 44 45 A A A Frequencies -- 647.6131 657.4288 661.0542 Red. masses -- 6.3035 3.9668 6.6743 Frc consts -- 1.5576 1.0102 1.7184 IR Inten -- 178.8446 87.8616 23.8671 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.14 0.05 0.00 0.02 0.00 -0.01 -0.03 0.03 2 9 0.03 0.06 0.04 0.03 0.03 0.03 0.01 0.01 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 -0.20 0.03 -0.09 0.06 -0.02 0.03 -0.08 6 7 0.04 0.01 0.05 0.15 -0.00 -0.00 -0.06 0.01 0.02 7 7 -0.08 0.01 0.00 -0.15 -0.02 -0.07 0.04 0.02 0.04 8 7 0.10 0.01 0.01 0.25 0.02 0.09 -0.09 -0.01 -0.04 9 7 -0.05 0.03 0.08 0.07 -0.02 0.00 -0.02 -0.04 0.04 10 7 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.01 11 6 0.00 0.01 0.03 0.01 -0.01 -0.03 -0.00 0.01 0.03 12 6 -0.08 -0.00 0.01 -0.18 -0.01 -0.08 0.06 0.00 0.05 13 6 0.03 -0.03 -0.07 -0.04 0.02 0.08 0.03 -0.02 -0.08 14 6 0.05 -0.06 -0.09 -0.07 0.02 -0.02 0.06 -0.03 -0.05 15 6 0.01 0.02 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.00 16 6 -0.01 0.03 0.05 0.01 0.00 -0.01 -0.02 0.01 0.02 17 6 0.07 -0.01 -0.04 -0.01 0.01 0.02 0.04 -0.00 -0.03 18 6 -0.09 -0.04 -0.05 -0.02 -0.01 -0.03 -0.03 -0.01 -0.01 19 6 -0.02 -0.08 -0.10 -0.02 -0.07 -0.01 0.01 -0.02 -0.04 20 6 -0.08 0.04 0.05 0.01 -0.01 0.00 -0.05 0.01 0.03 21 6 0.04 0.26 -0.15 -0.00 -0.01 0.00 0.01 0.10 -0.08 22 6 0.02 0.33 -0.03 -0.03 -0.03 -0.02 0.00 0.12 -0.02 23 6 -0.01 -0.10 0.01 0.01 -0.01 0.01 -0.00 -0.10 0.01 24 6 0.06 -0.08 0.04 -0.12 -0.00 -0.03 0.03 -0.06 0.02 25 6 -0.01 0.04 -0.02 0.01 -0.02 0.01 0.00 -0.06 0.02 26 6 -0.03 0.12 0.05 0.05 -0.06 -0.03 0.05 -0.22 -0.18 27 6 -0.01 -0.02 0.09 -0.01 0.01 -0.07 0.06 0.03 -0.26 28 6 -0.01 -0.04 0.01 0.03 0.02 0.00 -0.01 0.06 -0.02 29 6 0.03 -0.07 -0.05 -0.03 0.05 0.05 -0.06 0.19 0.20 30 6 0.01 0.06 -0.11 0.01 -0.02 0.09 -0.06 -0.06 0.29 31 6 0.00 -0.07 0.02 -0.01 0.06 -0.03 -0.00 0.23 -0.09 32 1 -0.00 -0.00 0.02 -0.05 -0.01 -0.05 0.03 0.00 0.04 33 1 -0.28 0.00 -0.01 -0.68 -0.06 -0.23 0.24 0.03 0.12 34 1 -0.06 0.04 0.07 0.02 0.00 -0.01 -0.06 0.01 0.04 35 1 -0.21 -0.10 0.03 0.01 -0.02 -0.06 -0.10 -0.03 0.04 36 1 0.10 0.30 -0.43 0.16 -0.02 0.08 -0.01 0.11 -0.20 37 1 -0.14 -0.08 0.01 0.24 -0.02 0.05 -0.06 -0.14 -0.06 38 1 0.01 0.13 0.01 -0.03 -0.07 -0.03 0.06 -0.23 -0.12 39 1 0.04 -0.05 0.07 -0.11 0.01 -0.08 0.07 0.06 -0.23 40 1 0.05 -0.07 0.01 -0.13 0.04 0.01 -0.04 0.20 0.16 41 1 0.03 0.10 -0.07 -0.06 -0.04 0.06 -0.05 -0.08 0.27 42 1 -0.08 0.01 -0.10 -0.04 0.01 0.15 0.01 -0.01 -0.12 43 1 0.07 0.07 -0.01 -0.16 -0.01 0.14 0.09 0.01 -0.09 46 47 48 A A A Frequencies -- 670.6359 688.5153 714.6967 Red. masses -- 3.7035 3.5468 4.8538 Frc consts -- 0.9814 0.9906 1.4608 IR Inten -- 1.7085 30.7654 53.6366 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.03 2 9 0.01 0.00 0.00 0.01 0.01 0.01 -0.04 -0.03 -0.04 3 9 -0.00 0.00 0.00 0.01 0.00 0.01 -0.06 -0.03 -0.00 4 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 5 1 0.03 -0.03 -0.03 0.01 -0.02 0.01 -0.02 0.01 0.00 6 7 0.05 0.00 0.01 -0.23 -0.02 -0.08 -0.00 0.01 0.02 7 7 -0.03 -0.00 -0.01 -0.23 -0.02 -0.07 -0.01 0.01 0.01 8 7 0.08 0.01 0.03 0.09 0.01 0.03 0.02 -0.00 -0.01 9 7 -0.20 -0.02 -0.06 -0.01 -0.00 -0.00 0.04 -0.03 -0.02 10 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 -0.02 -0.00 -0.01 0.25 0.01 0.06 -0.00 0.01 0.02 12 6 -0.06 -0.00 -0.02 0.10 0.00 0.01 -0.01 -0.01 0.02 13 6 -0.06 -0.01 -0.00 -0.01 0.01 0.02 0.05 -0.01 -0.06 14 6 -0.03 0.01 -0.01 -0.02 0.00 -0.01 0.03 -0.02 0.02 15 6 -0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.20 0.03 0.27 16 6 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.08 0.05 0.00 17 6 -0.02 -0.00 0.03 -0.00 0.00 0.00 -0.08 0.00 0.07 18 6 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.09 0.02 -0.06 19 6 -0.02 0.00 0.02 -0.01 -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 -0.23 21 6 0.06 -0.02 0.04 0.01 -0.00 0.00 -0.01 0.08 -0.05 22 6 0.07 -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 0.01 24 6 0.33 0.01 0.08 0.02 0.00 0.00 -0.03 -0.03 -0.03 25 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 26 6 -0.09 -0.03 -0.04 -0.01 -0.00 -0.00 0.01 0.01 0.01 27 6 0.07 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 28 6 -0.09 -0.01 -0.02 -0.01 -0.00 -0.00 0.02 0.01 0.01 29 6 0.05 0.02 0.03 0.00 0.00 0.00 -0.02 0.00 0.02 30 6 -0.09 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.03 31 6 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 32 1 -0.07 -0.01 -0.02 0.81 0.06 0.21 0.01 0.00 0.02 33 1 -0.23 -0.02 -0.07 0.29 0.01 0.05 -0.04 0.00 0.03 34 1 0.06 -0.01 -0.05 0.00 -0.01 -0.01 0.66 0.03 -0.37 35 1 0.05 -0.01 -0.05 0.00 -0.01 -0.01 0.08 0.04 -0.03 36 1 -0.11 -0.02 0.04 0.02 -0.00 0.01 -0.12 0.09 -0.15 37 1 -0.61 0.00 -0.17 -0.03 0.00 -0.01 0.03 -0.05 -0.00 38 1 0.09 -0.01 0.01 0.00 0.00 0.00 -0.00 0.01 0.03 39 1 0.34 0.04 0.05 0.02 0.00 0.00 -0.05 0.01 0.00 40 1 0.32 0.05 0.09 0.02 0.00 0.00 -0.05 -0.00 0.01 41 1 0.10 0.01 0.04 0.00 0.00 0.00 -0.00 0.01 0.04 42 1 -0.04 -0.02 0.05 -0.01 0.01 0.07 0.05 -0.01 -0.06 43 1 -0.12 -0.03 0.02 -0.04 -0.01 0.03 0.06 -0.00 -0.06 49 50 51 A A A Frequencies -- 732.9503 747.0031 749.0642 Red. masses -- 6.8669 4.8473 4.3374 Frc consts -- 2.1735 1.5936 1.4339 IR Inten -- 88.8795 84.3152 56.9616 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.04 -0.01 0.02 0.03 -0.01 0.02 0.03 2 9 -0.10 -0.06 -0.12 0.02 0.01 0.03 0.02 0.01 0.02 3 9 -0.16 -0.15 -0.15 0.08 0.07 0.07 0.06 0.05 0.05 4 8 0.01 -0.05 -0.04 -0.01 -0.05 -0.04 -0.01 -0.03 -0.04 5 1 0.04 -0.13 -0.14 -0.03 0.00 -0.02 -0.02 0.00 -0.02 6 7 0.01 -0.02 -0.07 0.02 -0.02 -0.07 0.01 -0.02 -0.06 7 7 0.02 -0.02 -0.05 0.04 -0.03 -0.04 0.03 -0.02 -0.03 8 7 -0.02 0.01 0.05 -0.09 0.01 0.04 -0.07 0.01 0.03 9 7 0.01 -0.07 -0.10 0.03 -0.06 -0.07 -0.02 -0.04 -0.07 10 7 0.01 -0.02 -0.04 -0.01 -0.01 -0.04 0.03 -0.01 -0.03 11 6 0.02 -0.03 -0.06 0.01 -0.03 -0.06 0.01 -0.02 -0.05 12 6 0.02 0.03 -0.04 0.02 0.02 -0.05 0.02 0.02 -0.04 13 6 -0.16 0.00 0.18 0.05 0.06 0.23 0.01 0.04 0.19 14 6 -0.03 -0.03 0.08 -0.01 -0.03 0.10 -0.00 -0.02 0.08 15 6 0.23 0.11 0.04 -0.07 -0.08 0.01 -0.04 -0.06 -0.01 16 6 0.10 0.23 0.15 -0.04 -0.11 -0.05 -0.03 -0.09 -0.04 17 6 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 18 6 0.07 -0.01 0.10 -0.04 0.02 -0.05 -0.03 0.02 -0.03 19 6 0.09 -0.01 0.04 -0.04 0.06 -0.03 -0.03 0.05 -0.03 20 6 -0.01 0.03 0.12 -0.03 -0.02 -0.06 -0.03 -0.01 -0.04 21 6 0.01 0.16 -0.01 -0.01 0.11 0.00 0.02 0.09 0.02 22 6 0.04 0.03 -0.10 0.04 0.01 -0.06 0.01 -0.00 -0.06 23 6 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 0.03 -0.02 0.00 24 6 0.02 -0.03 -0.06 -0.06 -0.02 -0.07 0.11 -0.01 -0.02 25 6 0.02 -0.01 -0.03 0.20 0.01 0.02 -0.21 -0.03 -0.07 26 6 -0.02 0.03 0.02 -0.09 0.02 -0.00 0.08 0.04 0.03 27 6 -0.00 0.03 0.03 0.09 0.04 0.04 -0.12 0.01 -0.01 28 6 -0.02 0.01 0.01 -0.20 -0.01 -0.03 0.21 0.03 0.06 29 6 -0.00 -0.00 0.04 0.10 -0.00 0.05 -0.12 -0.02 0.00 30 6 -0.02 -0.03 0.05 -0.10 -0.03 0.01 0.09 -0.01 0.06 31 6 0.01 -0.01 -0.03 0.06 -0.01 -0.01 -0.06 -0.02 -0.04 32 1 0.02 -0.01 -0.06 -0.01 -0.00 -0.06 -0.01 -0.00 -0.05 33 1 0.04 -0.01 -0.09 0.15 -0.01 -0.08 0.11 -0.01 -0.07 34 1 0.13 0.23 0.37 -0.09 -0.11 -0.17 -0.10 -0.09 -0.11 35 1 0.10 0.10 0.15 -0.06 -0.04 -0.08 -0.04 -0.03 -0.06 36 1 0.15 0.16 0.00 0.15 0.11 -0.01 0.08 0.09 0.00 37 1 -0.01 -0.06 0.00 0.32 -0.04 0.06 -0.38 -0.02 -0.11 38 1 -0.03 0.02 0.07 -0.35 -0.01 -0.01 0.37 0.06 0.14 39 1 0.01 0.04 0.03 0.21 0.05 0.07 -0.23 0.00 -0.03 40 1 0.02 0.00 0.04 0.22 0.01 0.07 -0.23 -0.03 -0.03 41 1 -0.03 0.01 0.07 -0.33 -0.02 -0.01 0.35 0.04 0.14 42 1 -0.29 0.04 0.14 -0.03 0.09 0.16 -0.06 0.07 0.14 43 1 -0.07 0.12 0.21 0.13 0.10 0.21 0.07 0.08 0.17 52 53 54 A A A Frequencies -- 786.6765 807.3350 826.1179 Red. masses -- 6.9621 4.1375 1.5115 Frc consts -- 2.5385 1.5889 0.6078 IR Inten -- 13.5980 242.9356 87.1715 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.02 -0.00 0.03 0.01 0.01 0.00 -0.00 2 9 0.01 0.00 0.01 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.01 0.04 0.03 0.03 0.00 0.00 0.00 4 8 0.00 0.04 0.02 0.00 -0.06 -0.07 -0.00 -0.01 -0.01 5 1 0.01 0.02 0.01 0.01 -0.05 -0.10 0.00 -0.03 -0.01 6 7 -0.01 0.01 0.02 -0.02 0.02 0.06 -0.00 0.00 0.01 7 7 -0.01 0.01 0.01 -0.03 0.04 0.01 -0.00 0.01 0.00 8 7 0.03 -0.00 -0.02 0.10 -0.01 -0.04 0.01 -0.00 -0.01 9 7 -0.01 0.15 0.04 0.05 -0.10 -0.07 -0.02 -0.01 -0.01 10 7 0.05 -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 0.00 0.01 12 6 -0.00 -0.01 0.01 -0.00 -0.01 0.05 -0.00 -0.00 0.01 13 6 0.01 -0.01 -0.08 -0.05 -0.12 -0.20 0.02 -0.01 -0.02 14 6 -0.01 0.01 -0.01 0.02 -0.01 0.14 -0.01 0.00 0.01 15 6 0.00 0.01 -0.02 0.08 -0.08 0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.02 0.06 -0.05 -0.01 0.01 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.02 0.03 -0.00 0.00 0.00 18 6 -0.00 -0.01 0.01 -0.05 0.04 -0.02 -0.00 0.00 -0.00 19 6 0.01 -0.01 0.00 -0.01 0.09 -0.03 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.01 -0.06 -0.03 -0.02 -0.00 -0.00 -0.00 21 6 -0.01 -0.13 0.04 -0.00 0.21 0.18 -0.03 0.03 0.01 22 6 -0.02 0.03 0.10 -0.03 -0.10 -0.04 0.04 -0.01 0.01 23 6 0.01 -0.09 -0.05 0.04 0.06 0.02 -0.16 0.01 -0.03 24 6 0.03 -0.04 -0.13 -0.04 0.03 -0.03 0.08 0.00 0.02 25 6 0.05 -0.07 -0.19 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 26 6 -0.03 0.31 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 27 6 -0.02 0.25 -0.02 0.00 0.02 0.01 -0.03 0.00 -0.01 28 6 -0.04 0.04 0.12 -0.02 0.00 0.00 0.05 0.01 0.01 29 6 -0.01 -0.21 0.14 0.01 -0.02 0.01 -0.03 -0.01 -0.01 30 6 -0.02 -0.22 0.19 0.00 -0.03 0.01 -0.02 -0.01 -0.00 31 6 0.04 -0.05 -0.13 0.01 -0.01 -0.00 -0.02 -0.00 -0.01 32 1 0.00 0.00 0.02 0.01 -0.02 0.03 0.00 -0.00 0.00 33 1 -0.05 -0.00 0.03 -0.21 0.02 0.07 -0.02 0.00 0.01 34 1 -0.10 -0.00 0.06 -0.37 -0.04 0.19 -0.04 0.00 0.03 35 1 0.04 -0.00 -0.03 0.04 -0.01 -0.15 0.01 -0.00 -0.01 36 1 -0.07 -0.13 0.04 -0.42 0.21 0.25 0.06 0.02 0.05 37 1 -0.01 -0.02 0.05 -0.14 0.06 -0.03 0.87 0.01 0.24 38 1 -0.10 0.27 0.27 -0.06 -0.00 0.02 0.18 0.02 0.04 39 1 0.01 0.11 -0.15 -0.03 0.01 -0.00 0.10 0.01 0.02 40 1 0.02 -0.19 -0.03 -0.02 -0.02 -0.02 0.15 0.01 0.03 41 1 -0.11 0.04 0.41 -0.05 -0.02 0.01 0.22 0.02 0.05 42 1 0.07 -0.03 -0.06 -0.15 -0.08 -0.28 0.02 -0.00 -0.04 43 1 -0.02 -0.05 -0.09 0.10 0.03 -0.18 0.03 0.00 -0.02 55 56 57 A A A Frequencies -- 843.7220 848.0236 850.6100 Red. masses -- 1.6544 1.3384 4.2671 Frc consts -- 0.6939 0.5671 1.8190 IR Inten -- 70.4935 74.8943 1273.7108 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.06 2 9 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.06 -0.03 -0.06 3 9 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.04 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 -0.04 0.00 0.02 0.27 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 7 7 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 8 7 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 9 7 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.07 0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 12 6 0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.00 13 6 -0.06 -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 0.01 0.00 0.10 -0.05 -0.03 15 6 0.05 -0.02 -0.05 -0.01 0.02 -0.02 0.10 -0.12 0.14 16 6 -0.14 -0.02 0.11 -0.01 0.00 -0.01 0.07 -0.03 0.07 17 6 0.06 0.00 -0.05 -0.01 -0.00 -0.00 0.06 0.04 0.01 18 6 0.01 0.03 -0.03 0.01 -0.01 0.00 -0.10 0.08 -0.03 19 6 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.08 -0.03 20 6 -0.02 -0.00 0.01 0.01 0.01 0.01 -0.05 -0.10 -0.05 21 6 0.00 0.02 0.03 -0.01 0.02 0.01 0.04 -0.13 -0.06 22 6 -0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.05 -0.01 23 6 -0.01 0.02 0.02 0.01 0.01 0.02 0.01 -0.09 -0.14 24 6 -0.00 0.01 0.01 -0.03 0.00 0.00 0.01 -0.01 -0.05 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 -0.00 -0.10 -0.01 -0.02 -0.04 -0.04 0.01 27 6 0.00 0.01 -0.01 -0.08 -0.00 -0.02 -0.04 -0.04 0.03 28 6 0.00 0.00 0.00 0.02 0.00 0.01 0.01 -0.01 -0.01 29 6 0.00 -0.02 0.00 0.06 -0.00 0.01 0.02 0.05 0.01 30 6 -0.00 -0.02 0.01 0.05 -0.00 0.01 0.02 0.05 -0.01 31 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 32 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 33 1 -0.07 0.01 -0.01 0.01 -0.00 0.00 -0.07 0.00 -0.03 34 1 0.73 -0.05 -0.56 0.01 0.00 -0.01 -0.09 -0.03 0.04 35 1 -0.19 0.03 0.17 -0.01 -0.00 0.03 0.08 0.02 -0.27 36 1 -0.08 0.02 0.05 0.04 0.01 0.03 -0.25 -0.11 -0.24 37 1 0.04 0.03 0.05 -0.05 0.02 0.03 0.24 -0.16 -0.18 38 1 -0.00 0.01 0.01 0.58 0.07 0.13 0.26 -0.00 0.04 39 1 0.01 0.00 -0.02 0.57 0.06 0.11 0.23 0.02 0.12 40 1 0.01 -0.01 -0.01 -0.36 -0.04 -0.09 -0.18 0.03 0.01 41 1 0.01 -0.01 0.01 -0.35 -0.04 -0.07 -0.15 0.03 -0.05 42 1 -0.11 -0.02 -0.02 0.04 0.00 -0.01 -0.29 -0.04 0.06 43 1 -0.01 0.02 0.01 0.02 0.00 -0.01 -0.15 0.00 0.05 58 59 60 A A A Frequencies -- 869.7033 872.5140 880.3645 Red. masses -- 1.7312 1.4820 1.7790 Frc consts -- 0.7715 0.6647 0.8124 IR Inten -- 35.8328 29.5407 313.0959 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.04 0.01 5 1 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.11 -0.04 6 7 0.00 -0.00 -0.00 0.05 0.01 0.02 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.00 0.00 0.05 0.00 0.01 0.00 -0.00 0.01 9 7 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 10 7 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.01 -0.01 12 6 0.00 0.00 -0.00 -0.18 -0.01 -0.05 -0.00 0.01 -0.00 13 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 0.02 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.07 -0.03 -0.00 15 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.04 -0.03 -0.04 17 6 0.00 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.01 0.07 18 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.12 0.01 -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 -0.01 -0.00 -0.02 0.02 0.01 21 6 0.00 -0.01 -0.00 0.00 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 0.05 -0.01 0.02 -0.00 0.01 -0.00 -0.02 0.02 0.06 24 6 -0.09 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.03 25 6 0.13 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 26 6 -0.06 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 27 6 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 28 6 0.09 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.10 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.00 30 6 -0.09 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 31 6 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.15 0.00 0.03 -0.00 -0.01 -0.01 33 1 -0.00 0.00 -0.00 0.94 0.05 0.22 0.02 0.01 0.00 34 1 -0.01 -0.00 0.00 0.03 -0.00 -0.02 -0.24 -0.02 0.13 35 1 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.62 0.02 0.63 36 1 -0.02 -0.00 -0.01 -0.04 0.01 0.01 -0.07 -0.00 -0.08 37 1 -0.22 -0.00 -0.06 0.01 0.01 0.00 0.01 0.04 0.11 38 1 0.26 0.03 0.06 0.00 0.00 0.00 -0.01 0.01 -0.00 39 1 0.28 0.03 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.03 40 1 0.64 0.07 0.14 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 41 1 0.53 0.05 0.11 0.00 -0.00 0.00 -0.00 -0.02 0.00 42 1 -0.01 -0.00 0.00 -0.03 -0.00 -0.02 -0.17 -0.01 -0.01 43 1 -0.00 0.00 0.00 -0.02 0.01 0.02 0.01 0.05 0.05 61 62 63 A A A Frequencies -- 896.8942 898.6841 908.5016 Red. masses -- 3.0198 1.4289 2.1969 Frc consts -- 1.4312 0.6799 1.0683 IR Inten -- 261.1551 13.4445 103.4757 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.08 0.00 -0.00 -0.01 0.01 -0.00 -0.02 2 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.04 3 9 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 4 8 0.01 0.03 0.01 -0.00 0.00 0.00 0.01 0.07 0.00 5 1 -0.01 0.17 -0.03 -0.00 0.02 -0.00 0.05 -0.14 0.04 6 7 -0.00 -0.01 -0.02 0.04 -0.00 0.00 -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 0.00 -0.08 0.04 0.00 -0.01 0.00 -0.03 -0.05 0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.04 -0.01 -0.00 -0.17 -0.01 -0.05 0.00 0.01 0.01 12 6 0.00 0.02 -0.01 0.03 0.00 0.00 0.00 -0.02 0.01 13 6 -0.08 -0.02 0.06 -0.01 0.00 0.01 0.05 -0.01 -0.03 14 6 0.11 -0.04 -0.06 0.01 -0.00 -0.00 -0.09 -0.02 0.01 15 6 -0.04 0.01 0.03 -0.00 0.00 0.00 0.06 -0.05 0.06 16 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.05 -0.02 0.06 17 6 0.02 -0.00 -0.03 0.00 -0.00 -0.00 0.03 0.02 0.03 18 6 -0.07 -0.00 0.07 -0.01 0.00 0.01 -0.04 0.06 -0.04 19 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 20 6 0.03 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.05 -0.02 21 6 0.07 0.01 -0.06 0.01 0.00 -0.01 -0.14 -0.01 -0.09 22 6 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.06 0.00 0.01 23 6 -0.05 0.09 0.18 -0.01 0.01 0.02 0.01 0.05 0.05 24 6 -0.04 0.02 0.13 -0.00 0.00 0.01 -0.01 0.01 0.06 25 6 -0.02 0.02 0.05 -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 0.01 -0.01 0.01 0.03 -0.03 28 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.01 -0.00 0.01 -0.04 -0.01 30 6 0.00 -0.07 0.02 0.00 -0.01 0.00 0.00 -0.03 0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.18 -0.01 -0.06 0.93 0.07 0.25 -0.01 -0.02 -0.01 33 1 0.01 0.01 -0.03 -0.16 -0.01 -0.04 -0.02 -0.01 0.01 34 1 -0.11 -0.00 0.06 -0.01 -0.00 0.01 0.06 -0.02 0.05 35 1 0.43 -0.01 -0.44 0.03 -0.00 -0.03 -0.05 0.04 -0.04 36 1 -0.29 0.04 -0.24 -0.02 0.00 -0.03 0.89 -0.05 0.05 37 1 -0.00 0.18 0.32 -0.00 0.02 0.03 -0.20 0.07 0.03 38 1 -0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 39 1 0.02 0.00 -0.14 0.00 0.00 -0.01 -0.01 0.00 -0.06 40 1 0.02 -0.09 -0.09 0.00 -0.01 -0.01 0.01 -0.04 -0.04 41 1 0.00 -0.08 0.01 0.00 -0.01 0.00 -0.00 -0.03 0.00 42 1 -0.18 -0.00 0.07 -0.01 0.00 0.02 0.03 0.00 -0.09 43 1 -0.05 0.04 0.09 -0.01 -0.01 -0.00 0.06 0.01 -0.02 64 65 66 A A A Frequencies -- 918.9243 941.1079 971.4556 Red. masses -- 3.0838 4.7256 6.2401 Frc consts -- 1.5342 2.4659 3.4697 IR Inten -- 508.4475 504.3816 8.9615 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.02 0.01 -0.09 0.00 0.00 -0.01 2 9 -0.04 -0.02 -0.04 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 3 9 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.04 -0.14 0.00 -0.02 -0.05 -0.01 -0.01 -0.01 0.00 5 1 -0.07 -0.03 0.05 -0.02 -0.02 -0.04 0.01 -0.11 0.00 6 7 0.01 -0.01 -0.03 0.00 -0.00 -0.01 -0.09 0.36 0.24 7 7 -0.00 -0.08 0.05 -0.00 -0.03 0.02 0.06 -0.11 -0.19 8 7 -0.02 0.04 0.00 0.01 0.02 -0.00 -0.02 -0.17 0.04 9 7 -0.01 -0.05 0.05 0.02 0.19 -0.08 0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 -0.00 0.00 0.01 0.06 0.10 -0.27 12 6 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.13 0.17 13 6 -0.00 0.21 -0.02 -0.02 0.09 -0.04 0.03 -0.02 0.06 14 6 -0.01 0.10 -0.13 -0.02 0.03 0.05 -0.04 0.04 -0.06 15 6 0.07 -0.06 0.07 0.04 -0.02 0.01 0.01 -0.01 0.01 16 6 0.06 -0.01 0.07 0.03 -0.09 0.05 0.02 -0.01 0.02 17 6 0.03 0.02 0.05 0.04 0.02 0.04 0.01 0.01 0.01 18 6 -0.01 0.05 -0.06 -0.04 0.09 -0.03 -0.01 0.02 -0.01 19 6 0.00 0.02 -0.00 0.00 0.03 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.06 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 21 6 0.06 0.01 0.02 0.01 -0.00 0.01 0.05 -0.01 0.01 22 6 -0.02 -0.02 -0.02 -0.01 0.01 0.03 -0.01 -0.00 -0.01 23 6 0.01 0.06 -0.05 -0.08 -0.22 0.33 -0.01 -0.01 0.02 24 6 -0.02 0.03 0.06 0.03 -0.04 -0.13 -0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.01 -0.02 -0.07 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.00 0.03 -0.04 0.00 -0.06 0.06 0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 29 6 0.01 -0.05 -0.01 -0.01 0.09 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 -0.18 -0.40 33 1 0.02 -0.04 -0.05 0.03 -0.02 -0.01 0.05 -0.43 -0.28 34 1 0.02 -0.00 0.09 0.03 -0.09 0.04 0.02 -0.01 0.04 35 1 -0.22 0.03 0.13 0.02 0.08 -0.09 -0.03 0.02 0.01 36 1 -0.23 0.02 0.03 -0.03 -0.00 0.01 -0.19 0.00 -0.02 37 1 0.06 0.02 -0.10 -0.18 0.01 0.66 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 -0.06 -0.03 0.09 0.00 0.00 -0.00 40 1 0.02 -0.04 -0.04 -0.04 0.08 0.07 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 0.00 0.04 -0.01 -0.00 -0.00 -0.00 42 1 0.47 0.03 0.37 0.22 0.00 0.16 0.05 -0.01 -0.08 43 1 -0.41 -0.31 -0.15 -0.18 -0.16 -0.13 -0.06 0.04 0.18 67 68 69 A A A Frequencies -- 985.6831 989.7806 1002.6392 Red. masses -- 1.3433 2.7294 1.3656 Frc consts -- 0.7689 1.5754 0.8088 IR Inten -- 0.7750 215.1443 1.3463 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 -0.05 -0.01 -0.00 0.00 -0.00 5 1 0.00 -0.01 -0.00 -0.12 0.52 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.01 0.06 0.02 -0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.11 0.02 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.01 -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 -0.04 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.15 0.07 -0.06 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.22 -0.02 0.10 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.03 0.00 -0.05 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.03 0.04 0.01 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.14 0.01 -0.02 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 0.04 -0.01 0.03 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 24 6 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.03 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 26 6 0.11 0.01 0.02 0.00 0.00 0.00 0.05 0.01 0.01 27 6 -0.11 -0.01 -0.02 -0.00 -0.01 0.01 -0.05 -0.01 -0.01 28 6 0.03 0.00 0.01 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 -0.02 31 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.02 0.08 -0.02 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.05 -0.05 -0.03 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.12 0.00 -0.10 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.10 -0.03 -0.06 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 0.53 -0.02 0.13 -0.00 -0.00 -0.01 37 1 -0.01 0.00 0.01 -0.03 0.00 -0.07 -0.01 -0.00 -0.01 38 1 -0.60 -0.07 -0.13 -0.02 -0.00 -0.01 -0.25 -0.02 -0.06 39 1 0.64 0.07 0.14 0.02 -0.00 0.01 0.27 0.02 0.06 40 1 0.26 0.03 0.06 0.00 0.01 0.01 -0.59 -0.06 -0.14 41 1 -0.28 -0.03 -0.06 -0.01 0.00 -0.00 0.65 0.06 0.14 42 1 0.00 0.00 -0.00 0.09 -0.04 0.26 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.22 -0.19 -0.23 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1013.3777 1018.2410 1029.2371 Red. masses -- 3.7931 5.3855 4.1487 Frc consts -- 2.2950 3.2899 2.5894 IR Inten -- 491.7360 1358.7579 65.2129 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.01 0.01 -0.03 -0.00 -0.00 -0.00 2 9 -0.01 -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 -0.01 0.01 0.09 -0.00 0.00 0.00 -0.00 5 1 0.07 -0.14 -0.07 0.03 -0.11 0.12 -0.03 0.16 0.00 6 7 -0.00 0.04 0.01 -0.00 0.03 0.00 -0.01 -0.06 0.04 7 7 -0.00 -0.15 0.05 -0.00 -0.13 0.04 0.00 0.32 -0.09 8 7 0.03 0.05 -0.01 0.01 0.04 -0.01 0.01 -0.05 -0.02 9 7 0.01 -0.10 -0.03 0.01 0.00 -0.02 0.01 -0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.01 -0.03 0.01 -0.00 -0.03 -0.03 0.05 0.09 12 6 -0.01 0.02 0.01 -0.01 0.04 0.01 0.03 -0.28 -0.03 13 6 0.03 0.08 -0.08 0.04 0.05 -0.04 -0.04 0.12 0.00 14 6 -0.13 -0.16 0.25 -0.10 -0.11 0.03 -0.00 -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 -0.00 -0.10 0.02 -0.06 0.32 -0.06 -0.02 0.04 -0.02 17 6 0.02 0.01 0.02 -0.09 -0.03 -0.08 -0.02 -0.01 -0.02 18 6 -0.01 0.06 -0.02 0.10 -0.24 0.09 0.02 -0.04 0.02 19 6 0.00 -0.02 0.00 -0.01 0.13 -0.02 -0.00 0.03 -0.01 20 6 0.03 0.07 0.04 -0.13 -0.16 -0.10 -0.02 -0.01 -0.01 21 6 0.09 -0.07 -0.05 0.02 0.01 0.02 0.03 -0.04 -0.03 22 6 -0.02 0.09 -0.01 -0.01 -0.00 -0.01 -0.00 0.05 -0.00 23 6 0.00 0.08 -0.03 -0.02 -0.05 0.08 -0.00 0.02 0.00 24 6 -0.00 -0.04 0.01 0.00 0.03 -0.01 -0.00 -0.01 0.00 25 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.00 -0.00 0.00 27 6 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.04 0.16 0.04 -0.03 0.14 0.03 0.03 -0.33 -0.08 33 1 -0.00 0.03 0.01 -0.01 0.05 0.02 0.08 -0.44 -0.24 34 1 0.08 -0.10 0.02 -0.02 0.33 -0.27 -0.02 0.04 -0.09 35 1 -0.01 0.12 0.03 -0.09 -0.46 0.10 -0.01 -0.08 0.03 36 1 -0.29 -0.00 -0.61 -0.05 0.03 -0.17 -0.05 -0.01 -0.30 37 1 0.05 0.10 -0.01 -0.05 0.01 0.18 0.00 0.05 0.04 38 1 0.02 0.01 -0.01 -0.03 -0.04 0.07 -0.00 -0.01 0.02 39 1 -0.01 -0.02 -0.01 0.00 0.05 0.02 -0.00 0.01 -0.00 40 1 0.01 0.01 0.01 -0.01 -0.03 0.01 -0.00 -0.00 0.01 41 1 -0.02 -0.02 -0.02 -0.00 0.04 0.02 -0.00 0.01 -0.00 42 1 0.18 0.00 0.17 0.06 0.02 0.12 0.23 0.02 0.25 43 1 0.04 -0.19 -0.32 -0.00 -0.14 -0.18 -0.28 -0.15 -0.05 73 74 75 A A A Frequencies -- 1031.7965 1081.4685 1132.5961 Red. masses -- 2.9193 2.5347 2.9887 Frc consts -- 1.8311 1.7466 2.2588 IR Inten -- 14.1091 47.9505 73.2555 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.04 4 8 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.05 0.01 5 1 0.00 -0.01 0.01 -0.00 0.01 0.01 0.02 -0.10 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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 8 7 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.02 9 7 -0.00 -0.02 0.01 -0.01 -0.12 0.04 -0.00 0.01 0.01 10 7 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 12 6 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.04 -0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 0.01 14 6 -0.00 -0.00 -0.02 0.02 0.01 -0.09 -0.03 -0.10 -0.09 15 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.05 -0.07 0.06 16 6 -0.00 0.02 -0.00 0.01 0.01 0.00 -0.05 -0.02 -0.05 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 0.03 18 6 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.08 -0.05 -0.09 19 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.10 -0.01 20 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.21 0.11 0.21 21 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.00 0.04 0.03 22 6 -0.00 0.00 0.01 -0.02 0.05 0.08 0.00 -0.02 -0.00 23 6 -0.00 0.03 0.01 0.01 0.15 -0.04 0.00 0.00 -0.00 24 6 0.00 -0.01 -0.00 0.02 -0.11 -0.08 0.00 -0.00 -0.00 25 6 0.01 -0.01 -0.02 0.05 -0.08 -0.16 0.00 -0.00 -0.00 26 6 -0.01 0.20 -0.05 0.00 -0.03 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.18 0.09 -0.01 -0.02 0.05 -0.00 0.00 0.00 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 -0.00 0.00 0.00 29 6 -0.01 0.20 -0.04 -0.02 0.08 0.05 0.00 -0.00 0.00 30 6 0.00 -0.18 0.09 0.00 0.06 -0.05 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 33 1 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.07 -0.06 34 1 -0.00 0.02 -0.01 -0.00 0.01 0.01 -0.29 -0.01 -0.41 35 1 -0.00 -0.04 0.00 0.00 -0.02 -0.02 -0.29 -0.56 -0.27 36 1 0.00 0.00 -0.01 0.02 -0.02 0.03 -0.05 0.02 0.22 37 1 -0.01 0.05 0.04 -0.14 0.60 0.54 0.01 -0.02 -0.04 38 1 0.06 0.26 -0.36 -0.06 -0.08 0.28 0.00 -0.00 -0.01 39 1 0.06 -0.44 -0.10 -0.01 -0.03 0.06 -0.00 0.01 0.01 40 1 0.07 0.27 -0.34 -0.06 0.06 0.23 -0.00 -0.00 0.00 41 1 0.05 -0.45 -0.12 -0.02 0.17 0.04 -0.00 0.01 0.01 42 1 -0.00 0.00 0.01 -0.02 0.00 -0.02 -0.03 0.03 0.14 43 1 -0.01 -0.00 0.01 -0.03 0.02 0.06 0.04 -0.02 -0.05 76 77 78 A A A Frequencies -- 1144.5415 1151.0128 1157.2742 Red. masses -- 1.4187 2.1664 2.0135 Frc consts -- 1.0950 1.6910 1.5888 IR Inten -- 6.8586 121.1328 75.9087 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 -0.01 -0.00 0.01 -0.07 -0.01 -0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 -0.06 0.19 0.03 -0.00 0.00 0.00 6 7 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.01 -0.12 0.00 7 7 0.00 0.00 -0.00 0.00 0.02 -0.03 0.01 -0.01 -0.03 8 7 0.00 -0.00 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 -0.01 -0.00 -0.00 0.00 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.01 -0.02 -0.02 0.01 0.20 -0.10 12 6 -0.00 0.01 0.00 -0.01 0.12 0.01 -0.02 -0.10 0.08 13 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.03 -0.01 0.00 0.04 14 6 -0.01 0.01 0.02 -0.03 0.15 0.11 0.00 0.01 -0.00 15 6 0.01 -0.00 0.00 0.04 -0.02 0.02 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.03 0.03 0.03 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.02 -0.08 -0.05 0.00 -0.01 -0.00 22 6 0.00 -0.01 -0.02 0.00 0.06 -0.01 0.00 0.01 -0.00 23 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.01 0.01 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 -0.00 0.02 -0.05 -0.03 -0.07 0.69 0.09 33 1 -0.00 0.01 0.01 -0.05 0.22 0.14 -0.15 0.21 0.59 34 1 -0.02 0.00 -0.03 -0.23 0.03 -0.36 -0.02 0.00 -0.02 35 1 -0.01 -0.02 -0.01 -0.09 -0.27 -0.08 -0.00 -0.01 -0.01 36 1 -0.01 -0.00 0.00 0.01 -0.06 -0.23 -0.00 -0.01 -0.01 37 1 -0.00 0.00 0.01 -0.01 0.03 0.05 -0.00 0.01 0.01 38 1 -0.07 0.02 0.35 0.01 0.00 -0.04 0.00 0.00 -0.00 39 1 0.10 -0.27 -0.34 -0.01 0.02 0.02 -0.00 0.00 0.00 40 1 -0.11 -0.04 0.52 0.02 0.00 -0.07 0.00 0.00 -0.01 41 1 0.13 -0.40 -0.41 -0.01 0.02 0.03 -0.00 0.00 0.00 42 1 0.02 -0.01 -0.03 0.36 -0.08 -0.45 -0.03 0.01 0.05 43 1 -0.01 0.00 0.01 -0.23 0.08 0.23 -0.02 0.03 0.07 79 80 81 A A A Frequencies -- 1178.7875 1203.2315 1220.6381 Red. masses -- 3.4989 1.5367 1.9686 Frc consts -- 2.8646 1.3108 1.7281 IR Inten -- 108.3795 5.3373 21.4903 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 2 9 -0.08 -0.07 -0.08 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 0.01 0.00 0.01 0.00 0.00 -0.00 0.01 0.02 0.00 5 1 -0.00 -0.00 0.05 -0.00 0.00 -0.00 -0.03 0.21 -0.05 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.03 7 7 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.00 8 7 0.00 0.05 -0.03 -0.00 -0.00 0.00 -0.01 -0.07 0.03 9 7 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.02 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.02 -0.06 0.01 -0.01 -0.03 11 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.02 12 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.02 13 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.01 14 6 0.02 -0.02 -0.01 -0.00 -0.00 0.01 0.02 -0.10 -0.01 15 6 -0.06 0.07 -0.06 -0.00 -0.00 -0.00 -0.09 -0.01 -0.10 16 6 -0.01 0.04 -0.00 0.00 -0.00 0.00 0.03 0.04 0.02 17 6 0.19 0.19 0.21 -0.00 0.00 -0.00 0.03 0.05 0.03 18 6 0.09 -0.03 0.10 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 19 6 -0.02 -0.15 -0.01 0.00 0.00 0.00 0.05 0.01 0.05 20 6 -0.08 0.03 -0.09 0.00 0.00 0.00 -0.00 -0.05 0.00 21 6 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.00 0.05 0.02 22 6 -0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.05 0.03 23 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.03 0.04 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 -0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.06 26 6 0.00 -0.00 -0.00 -0.00 -0.05 0.03 0.01 -0.02 -0.04 27 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.04 28 6 -0.00 0.00 0.00 -0.04 0.05 0.17 -0.02 0.03 0.07 29 6 -0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 0.02 0.04 30 6 0.00 0.00 -0.00 0.00 0.05 -0.03 0.01 -0.01 -0.05 31 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.00 -0.00 -0.01 32 1 -0.01 0.01 0.02 0.00 0.00 -0.00 0.02 -0.10 -0.06 33 1 0.03 -0.10 -0.09 -0.00 0.01 0.00 -0.06 0.15 0.18 34 1 -0.40 0.08 -0.57 0.00 -0.00 0.00 0.28 0.03 0.40 35 1 -0.03 -0.40 -0.04 -0.00 -0.00 -0.00 -0.19 -0.39 -0.15 36 1 0.01 0.01 0.04 0.01 0.01 -0.03 0.04 0.07 -0.11 37 1 0.00 -0.00 -0.01 0.03 -0.09 -0.11 0.06 -0.17 -0.24 38 1 -0.00 -0.00 0.00 -0.06 -0.10 0.32 0.04 -0.00 -0.20 39 1 0.00 -0.00 -0.00 0.14 -0.51 -0.40 -0.04 0.10 0.12 40 1 -0.00 0.00 0.00 0.10 0.13 -0.52 -0.04 -0.00 0.17 41 1 -0.00 0.01 0.01 -0.05 0.24 0.12 0.05 -0.13 -0.15 42 1 -0.21 0.03 0.17 0.02 -0.00 -0.01 0.23 -0.02 -0.09 43 1 0.15 -0.01 -0.11 -0.01 -0.00 0.00 -0.17 -0.02 0.08 82 83 84 A A A Frequencies -- 1224.1634 1229.9257 1232.5892 Red. masses -- 2.0026 1.6341 2.5429 Frc consts -- 1.7682 1.4564 2.2762 IR Inten -- 142.2105 10.5186 269.1093 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 8 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 5 1 0.02 -0.14 0.04 0.01 -0.05 0.03 0.01 -0.02 0.02 6 7 -0.00 -0.00 0.00 0.01 0.07 -0.07 -0.00 -0.07 0.02 7 7 0.00 -0.00 -0.00 -0.02 0.03 0.06 0.02 0.02 -0.08 8 7 -0.00 0.00 0.00 0.02 -0.06 -0.06 -0.04 -0.04 0.13 9 7 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.08 0.04 10 7 0.01 -0.02 -0.06 -0.01 0.01 0.02 -0.01 0.01 0.03 11 6 -0.00 0.00 0.00 0.01 -0.03 -0.02 -0.00 0.03 -0.00 12 6 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.01 0.09 0.01 13 6 0.00 0.00 -0.00 -0.01 0.05 0.04 0.02 0.02 -0.06 14 6 -0.01 0.01 -0.02 -0.00 -0.07 -0.03 -0.00 -0.10 -0.02 15 6 0.07 0.00 0.08 0.03 0.00 0.03 0.02 -0.00 0.02 16 6 -0.01 -0.03 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 17 6 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 18 6 0.02 -0.01 0.03 0.02 -0.00 0.02 0.02 -0.01 0.02 19 6 -0.05 -0.01 -0.05 -0.03 -0.02 -0.03 -0.03 -0.02 -0.03 20 6 -0.01 0.05 -0.02 -0.01 0.04 -0.02 -0.01 0.05 -0.02 21 6 0.00 0.00 -0.00 -0.00 0.03 0.01 0.01 0.08 -0.02 22 6 -0.00 -0.00 0.01 -0.00 -0.04 0.00 -0.00 -0.13 -0.01 23 6 -0.01 0.04 0.05 -0.00 0.01 0.00 -0.01 0.06 0.02 24 6 -0.00 0.00 0.02 -0.00 -0.01 0.01 -0.01 -0.05 0.04 25 6 0.01 -0.01 -0.05 0.00 -0.02 -0.01 0.02 -0.07 -0.06 26 6 0.02 -0.05 -0.07 -0.01 0.02 0.02 -0.01 0.04 0.02 27 6 -0.02 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.00 28 6 -0.04 0.06 0.16 0.01 -0.02 -0.06 0.03 -0.04 -0.10 29 6 -0.01 0.02 0.06 0.00 0.01 -0.01 0.00 0.03 -0.02 30 6 0.02 -0.01 -0.07 -0.00 0.00 0.02 -0.01 0.00 0.02 31 6 0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 32 1 -0.00 0.02 0.01 0.09 -0.47 -0.21 -0.07 0.38 0.15 33 1 0.01 -0.01 -0.03 -0.15 0.32 0.55 0.08 -0.14 -0.35 34 1 -0.24 -0.02 -0.33 -0.12 -0.01 -0.17 -0.11 -0.01 -0.14 35 1 0.20 0.37 0.14 0.13 0.24 0.10 0.13 0.22 0.09 36 1 0.01 0.01 -0.06 0.02 0.04 -0.05 0.05 0.10 -0.16 37 1 0.06 -0.16 -0.22 0.02 -0.04 -0.06 0.06 -0.13 -0.24 38 1 0.09 -0.00 -0.41 -0.03 -0.00 0.15 -0.04 0.00 0.21 39 1 -0.05 0.15 0.18 0.01 -0.03 -0.03 0.00 -0.01 -0.00 40 1 -0.04 0.00 0.17 -0.00 -0.00 0.01 -0.03 0.00 0.12 41 1 0.09 -0.28 -0.31 -0.04 0.12 0.12 -0.08 0.28 0.24 42 1 -0.01 0.01 0.00 0.13 0.01 0.01 0.23 -0.03 -0.13 43 1 -0.03 -0.00 0.01 -0.13 -0.03 0.07 -0.20 -0.04 0.05 85 86 87 A A A Frequencies -- 1247.7488 1251.5375 1287.8417 Red. masses -- 2.8470 2.9289 1.5902 Frc consts -- 2.6115 2.7030 1.5539 IR Inten -- 146.0235 200.4788 144.0537 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.04 -0.01 0.01 -0.00 0.01 0.07 -0.04 0.01 5 1 0.02 -0.18 -0.02 -0.02 0.16 0.00 -0.15 0.92 -0.00 6 7 -0.01 0.03 0.02 -0.00 -0.01 0.01 -0.01 0.00 0.02 7 7 -0.01 -0.03 0.05 0.00 -0.00 -0.01 -0.00 -0.02 0.01 8 7 0.03 0.08 -0.09 -0.00 0.01 -0.00 0.01 0.04 -0.05 9 7 -0.02 0.06 0.06 0.03 -0.14 -0.11 -0.01 0.01 0.04 10 7 -0.00 0.00 0.01 -0.01 0.01 0.02 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 12 6 0.01 -0.07 -0.02 0.00 0.00 -0.00 0.01 -0.02 -0.02 13 6 -0.02 -0.04 0.04 0.01 -0.01 -0.00 0.03 -0.03 0.03 14 6 -0.00 0.18 0.08 -0.00 -0.01 -0.07 -0.14 -0.01 -0.02 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 16 6 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.00 0.03 17 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 18 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.02 19 6 0.02 0.04 0.02 -0.00 -0.01 -0.00 0.01 0.00 0.01 20 6 0.01 -0.06 0.02 0.00 0.01 -0.00 0.00 0.04 -0.00 21 6 0.03 -0.01 -0.09 -0.03 -0.06 0.09 0.02 0.02 0.00 22 6 0.01 -0.07 -0.04 -0.03 0.17 0.12 0.00 -0.04 -0.03 23 6 -0.02 0.10 0.08 -0.02 -0.00 0.09 0.00 -0.01 -0.00 24 6 -0.02 -0.04 0.08 -0.00 0.16 0.01 0.00 0.02 -0.00 25 6 0.04 -0.10 -0.13 0.02 0.05 -0.12 0.00 -0.01 -0.01 26 6 0.00 0.02 -0.01 -0.01 -0.01 0.07 0.00 0.00 -0.01 27 6 -0.01 -0.01 0.03 0.01 -0.05 -0.01 -0.00 0.00 0.01 28 6 0.01 -0.03 -0.04 0.02 0.02 -0.08 -0.00 -0.01 0.01 29 6 -0.01 0.05 0.01 -0.01 0.01 0.03 -0.00 0.01 -0.00 30 6 0.00 -0.00 -0.01 0.01 -0.06 -0.01 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 32 1 0.02 -0.12 -0.03 -0.01 0.07 0.04 -0.00 0.01 0.02 33 1 -0.00 -0.02 0.06 0.02 -0.04 -0.07 0.01 -0.03 -0.03 34 1 0.04 0.01 0.04 -0.02 -0.01 -0.01 -0.05 -0.00 -0.04 35 1 -0.11 -0.25 -0.11 0.02 0.07 0.03 0.05 0.16 0.07 36 1 0.04 0.01 -0.30 -0.00 -0.06 0.05 0.03 0.04 -0.15 37 1 0.11 -0.29 -0.44 0.13 -0.48 -0.53 -0.02 0.03 0.06 38 1 -0.02 -0.00 0.13 -0.09 -0.08 0.46 -0.00 -0.01 0.02 39 1 -0.02 0.04 0.08 0.01 -0.06 -0.02 -0.01 0.02 0.02 40 1 -0.06 0.01 0.25 -0.03 -0.01 0.14 -0.00 0.00 0.01 41 1 -0.06 0.24 0.18 -0.01 -0.00 0.04 0.00 -0.01 -0.01 42 1 -0.26 0.01 0.09 -0.02 0.00 -0.01 -0.06 0.01 -0.07 43 1 0.22 0.07 -0.05 -0.01 0.00 0.02 0.08 0.02 0.03 88 89 90 A A A Frequencies -- 1307.5259 1313.1061 1314.1486 Red. masses -- 2.8827 3.3048 2.1389 Frc consts -- 2.9037 3.3573 2.1763 IR Inten -- 27.0490 813.7500 396.5666 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 -0.01 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 -0.04 0.00 0.04 -0.28 0.02 -0.01 0.04 -0.00 6 7 0.01 0.17 -0.07 0.00 -0.01 -0.00 0.01 0.03 -0.04 7 7 0.05 -0.01 -0.17 -0.00 0.01 0.00 0.01 0.01 -0.04 8 7 0.02 -0.03 -0.09 0.00 -0.00 0.01 -0.00 -0.03 0.03 9 7 0.00 0.00 -0.01 -0.05 -0.05 0.20 -0.03 -0.02 0.11 10 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.04 -0.17 0.21 0.00 0.00 -0.01 -0.00 -0.03 0.02 12 6 -0.01 -0.05 0.06 -0.00 0.00 0.01 -0.01 0.00 0.03 13 6 -0.01 0.00 0.04 -0.02 0.01 0.00 0.00 0.02 -0.02 14 6 0.01 0.01 -0.01 0.04 0.01 0.02 -0.02 -0.04 0.07 15 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 -0.02 -0.02 16 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.00 0.02 17 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.03 -0.01 18 6 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.02 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.02 -0.01 21 6 -0.00 0.01 0.02 -0.00 0.04 -0.01 0.01 -0.05 -0.07 22 6 -0.01 -0.02 0.03 0.01 -0.13 -0.08 0.05 0.08 -0.17 23 6 0.00 -0.00 -0.01 0.01 -0.11 -0.06 -0.01 -0.01 0.03 24 6 0.00 -0.01 -0.01 0.01 0.21 -0.03 -0.01 0.07 0.04 25 6 -0.00 0.01 0.01 0.01 0.15 -0.13 0.02 -0.05 -0.06 26 6 -0.00 -0.00 0.01 0.00 -0.04 0.02 0.01 0.01 -0.05 27 6 0.00 -0.00 -0.01 0.01 -0.08 -0.00 -0.01 0.02 0.04 28 6 -0.00 0.00 -0.00 -0.00 0.07 -0.02 0.00 -0.05 0.02 29 6 0.00 -0.00 0.00 -0.01 -0.02 0.07 0.00 0.03 -0.02 30 6 -0.00 0.00 0.00 0.01 -0.07 -0.03 -0.00 0.01 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 32 1 -0.18 0.59 0.56 0.00 -0.00 -0.01 -0.02 0.07 0.06 33 1 -0.06 0.07 0.24 0.01 -0.02 -0.02 -0.03 0.04 0.09 34 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.03 0.00 0.03 35 1 -0.01 -0.02 -0.01 -0.03 -0.03 -0.01 0.03 0.07 0.05 36 1 0.05 0.03 -0.20 0.13 0.09 -0.50 -0.22 -0.16 0.86 37 1 -0.00 0.01 0.01 -0.07 0.13 0.28 -0.00 -0.04 -0.01 38 1 0.00 0.00 -0.02 -0.08 -0.12 0.42 -0.03 -0.03 0.16 39 1 0.00 -0.01 -0.01 -0.05 0.12 0.17 -0.03 0.07 0.08 40 1 0.00 -0.00 -0.02 0.01 0.01 -0.06 -0.01 0.02 0.05 41 1 0.00 -0.01 -0.00 0.06 -0.23 -0.15 0.00 0.01 -0.00 42 1 0.01 0.01 0.02 0.09 -0.02 -0.01 0.00 0.00 0.06 43 1 -0.09 0.03 0.13 0.08 0.02 -0.07 0.05 -0.05 -0.10 91 92 93 A A A Frequencies -- 1327.1406 1340.9149 1352.7723 Red. masses -- 3.1538 6.8746 2.2620 Frc consts -- 3.2728 7.2829 2.4389 IR Inten -- 236.8069 2.2415 111.0711 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.00 -0.05 0.02 -0.01 0.01 -0.01 0.00 5 1 -0.02 0.12 -0.01 0.07 -0.49 0.00 -0.02 0.08 0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.04 0.03 -0.14 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 -0.06 -0.03 -0.03 0.16 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.02 0.00 -0.02 -0.01 10 7 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.02 -0.04 -0.05 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.04 -0.03 -0.03 0.13 13 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.00 -0.00 -0.07 14 6 -0.03 -0.01 0.03 0.09 0.07 0.03 -0.02 0.06 -0.03 15 6 -0.00 -0.02 -0.00 -0.07 -0.29 -0.05 0.00 -0.00 0.01 16 6 0.01 0.01 0.01 0.14 -0.05 0.17 0.01 -0.01 0.02 17 6 -0.00 0.00 -0.00 -0.10 0.28 -0.12 -0.01 0.01 -0.02 18 6 0.00 -0.01 0.00 -0.07 -0.27 -0.07 -0.02 -0.02 -0.02 19 6 -0.00 0.01 -0.00 0.15 -0.03 0.17 0.03 -0.00 0.03 20 6 -0.01 0.00 -0.01 -0.06 0.32 -0.10 -0.01 0.02 -0.01 21 6 0.02 -0.01 -0.05 -0.01 -0.02 0.01 -0.01 0.00 0.02 22 6 0.01 0.01 -0.04 -0.01 0.00 0.03 -0.01 -0.01 0.03 23 6 0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 24 6 -0.00 -0.10 0.02 0.00 -0.01 -0.00 0.00 0.05 -0.01 25 6 -0.00 0.10 -0.02 -0.00 -0.02 0.02 -0.00 -0.05 0.02 26 6 -0.03 -0.04 0.14 -0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.02 -0.11 -0.05 -0.00 0.01 0.00 -0.01 0.03 0.03 28 6 -0.01 0.28 -0.09 -0.00 0.00 -0.00 -0.00 0.01 -0.00 29 6 -0.02 -0.05 0.11 0.00 -0.00 -0.01 0.01 0.00 -0.04 30 6 0.03 -0.12 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.02 -0.04 33 1 -0.01 0.02 0.04 0.02 -0.00 -0.06 -0.02 -0.06 0.11 34 1 0.00 0.01 0.00 0.01 -0.04 -0.03 -0.05 -0.01 -0.06 35 1 0.02 0.02 0.01 0.12 0.23 0.14 -0.02 -0.00 -0.01 36 1 -0.10 -0.05 0.36 0.07 0.00 -0.18 0.07 0.03 -0.26 37 1 -0.01 0.06 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.04 38 1 0.09 0.05 -0.44 0.02 0.02 -0.08 0.03 0.03 -0.16 39 1 0.08 -0.31 -0.20 0.02 -0.05 -0.05 0.04 -0.14 -0.11 40 1 -0.07 -0.11 0.37 -0.01 -0.01 0.05 -0.04 -0.04 0.19 41 1 -0.08 0.27 0.24 -0.01 0.04 0.03 -0.03 0.10 0.09 42 1 -0.05 0.01 0.03 0.04 -0.01 -0.07 -0.28 0.02 0.32 43 1 -0.01 -0.02 -0.01 -0.15 0.06 0.19 0.47 -0.09 -0.51 94 95 96 A A A Frequencies -- 1353.6538 1377.3651 1397.1114 Red. masses -- 1.9704 1.3576 2.8732 Frc consts -- 2.1273 1.5174 3.3043 IR Inten -- 713.6937 31.3804 1.3619 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 5 1 0.02 -0.10 0.01 0.01 -0.04 0.01 0.01 -0.03 -0.01 6 7 -0.01 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.02 -0.10 7 7 -0.00 -0.01 0.00 -0.00 0.02 0.01 -0.05 0.08 0.15 8 7 0.02 0.01 -0.06 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 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.05 -0.14 -0.16 12 6 0.01 0.02 -0.04 -0.01 -0.00 0.03 -0.04 -0.07 0.19 13 6 -0.02 0.00 0.03 -0.12 0.01 0.08 0.03 -0.03 -0.00 14 6 0.02 -0.03 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 0.02 15 6 0.00 0.03 0.00 -0.02 -0.03 -0.01 0.01 -0.02 0.01 16 6 -0.02 -0.00 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.02 17 6 0.01 -0.01 0.01 0.02 -0.00 0.02 -0.01 0.02 -0.01 18 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.03 0.02 0.03 19 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 -0.02 -0.03 20 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.02 0.00 21 6 -0.01 -0.00 0.03 0.00 -0.01 0.01 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.03 0.00 0.01 -0.00 0.00 0.00 -0.01 23 6 0.00 -0.07 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 24 6 0.00 0.15 -0.02 -0.00 -0.03 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.12 0.03 -0.00 0.01 0.00 0.00 0.00 -0.00 26 6 0.01 -0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.02 0.06 0.07 0.00 -0.01 -0.01 -0.00 -0.00 0.00 28 6 -0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.01 -0.09 -0.00 -0.00 0.01 0.00 -0.00 -0.00 30 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.02 -0.02 0.07 0.02 -0.02 0.34 0.03 33 1 0.02 0.00 -0.07 0.03 -0.08 -0.08 0.09 -0.40 -0.29 34 1 0.01 -0.01 0.02 0.01 0.02 0.01 0.09 -0.02 0.12 35 1 -0.01 -0.00 0.00 0.04 0.10 0.04 -0.00 -0.08 -0.01 36 1 0.03 0.01 -0.11 -0.02 -0.01 0.03 -0.01 -0.01 0.04 37 1 -0.03 0.02 0.13 0.01 -0.01 -0.03 -0.00 0.00 0.00 38 1 0.07 0.05 -0.36 -0.00 0.00 0.01 -0.00 -0.00 0.00 39 1 0.10 -0.37 -0.27 -0.01 0.04 0.02 0.00 -0.00 -0.00 40 1 -0.11 -0.10 0.52 0.01 0.01 -0.06 -0.00 -0.00 0.01 41 1 -0.08 0.27 0.23 0.00 -0.01 -0.01 -0.00 0.00 0.00 42 1 0.22 -0.03 -0.15 0.60 -0.13 -0.27 0.09 -0.00 -0.37 43 1 -0.05 0.05 0.10 0.58 0.11 -0.36 -0.41 -0.00 0.35 97 98 99 A A A Frequencies -- 1402.4239 1413.4022 1441.9004 Red. masses -- 3.0301 3.1197 2.9286 Frc consts -- 3.5113 3.6719 3.5875 IR Inten -- 82.6087 262.1581 198.8183 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 -0.02 0.02 0.02 0.02 0.00 0.00 0.00 3 9 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 4 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.01 -0.10 0.02 -0.00 -0.03 0.06 -0.00 0.01 -0.00 6 7 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 -0.01 0.01 0.02 -0.01 0.02 0.02 0.00 -0.00 -0.00 8 7 -0.01 0.02 0.00 0.01 -0.01 -0.04 -0.00 0.01 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.00 0.00 0.00 12 6 -0.00 -0.01 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.00 13 6 0.03 -0.01 -0.02 -0.01 0.02 0.03 -0.01 -0.00 0.00 14 6 0.04 0.02 0.04 -0.00 -0.06 -0.01 -0.01 0.00 0.00 15 6 -0.13 -0.01 -0.14 0.02 0.19 0.01 -0.00 -0.01 -0.00 16 6 0.05 0.12 0.05 0.07 -0.04 0.08 0.01 0.00 0.01 17 6 0.12 -0.10 0.13 -0.06 -0.12 -0.07 -0.01 -0.01 -0.00 18 6 -0.11 -0.11 -0.11 -0.07 0.04 -0.08 0.00 0.01 0.00 19 6 0.01 0.12 0.01 0.18 -0.01 0.20 0.00 0.00 0.00 20 6 0.06 -0.12 0.08 -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 -0.00 -0.01 0.02 0.00 0.01 0.00 -0.00 -0.01 0.02 23 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.05 0.02 24 6 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.11 -0.03 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.13 -0.03 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 -0.13 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 0.15 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.12 -0.06 29 6 0.00 -0.00 -0.01 -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 -0.02 0.01 32 1 0.00 0.03 -0.00 -0.01 0.07 0.02 0.00 -0.00 -0.00 33 1 0.01 -0.04 -0.02 0.02 -0.05 -0.08 -0.00 0.00 0.01 34 1 -0.20 0.16 -0.27 -0.47 -0.01 -0.61 -0.02 0.01 -0.03 35 1 0.18 0.71 0.22 -0.20 -0.22 -0.17 -0.00 -0.02 -0.01 36 1 0.01 0.01 -0.04 -0.04 -0.01 0.17 -0.02 -0.00 0.07 37 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.11 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.07 -0.19 0.40 39 1 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.09 -0.42 -0.19 40 1 -0.00 -0.00 0.02 0.00 0.01 -0.01 -0.04 -0.20 0.27 41 1 0.00 -0.00 0.00 -0.00 0.01 0.01 0.09 -0.45 -0.22 42 1 -0.12 0.01 0.06 0.11 0.01 -0.18 0.03 -0.01 -0.02 43 1 -0.16 0.03 0.16 -0.05 -0.08 -0.02 0.02 0.01 -0.01 100 101 102 A A A Frequencies -- 1456.5575 1468.4981 1481.6104 Red. masses -- 2.2904 4.7715 1.3859 Frc consts -- 2.8630 6.0625 1.7925 IR Inten -- 45.9688 183.4354 8.4248 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.03 0.00 6 7 0.01 0.03 -0.05 -0.00 0.00 0.00 -0.01 -0.01 0.03 7 7 0.02 -0.06 -0.05 0.00 -0.00 -0.00 -0.01 0.04 0.05 8 7 -0.06 0.18 0.13 0.00 0.00 -0.00 0.01 -0.09 -0.07 9 7 0.00 -0.00 -0.00 0.05 0.07 -0.21 0.00 0.00 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.05 -0.04 12 6 0.02 -0.14 -0.04 0.00 -0.00 -0.00 -0.01 0.07 0.01 13 6 -0.02 -0.07 -0.09 -0.01 0.00 0.02 -0.01 -0.00 -0.06 14 6 -0.00 -0.03 -0.01 -0.01 -0.00 0.01 -0.02 0.00 0.00 15 6 0.00 0.02 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 17 6 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.01 -0.01 18 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.01 -0.00 0.03 0.04 -0.07 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.01 -0.03 -0.02 0.11 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.00 0.04 -0.15 -0.16 0.00 -0.00 -0.00 24 6 -0.00 0.01 0.01 -0.10 0.03 0.39 -0.00 -0.00 0.02 25 6 0.00 -0.00 -0.00 0.02 -0.00 -0.09 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.03 0.02 -0.12 0.00 0.00 -0.01 27 6 0.00 -0.00 -0.00 -0.00 -0.06 0.04 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.05 0.05 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.01 0.03 -0.05 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.01 -0.06 -0.01 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 32 1 0.03 -0.17 -0.05 -0.00 -0.00 0.00 -0.02 0.14 0.03 33 1 -0.07 0.02 0.25 -0.00 0.00 0.00 0.03 -0.00 -0.12 34 1 -0.03 -0.00 -0.05 0.03 -0.01 0.04 -0.01 0.00 -0.02 35 1 -0.02 -0.04 -0.02 0.01 0.01 0.01 -0.01 -0.02 -0.01 36 1 -0.01 -0.00 0.06 -0.04 0.02 0.15 0.01 -0.00 -0.01 37 1 -0.00 0.00 0.01 -0.11 0.29 0.44 -0.00 0.01 0.01 38 1 0.00 0.00 -0.01 -0.07 -0.06 0.35 -0.00 -0.00 0.02 39 1 -0.00 0.01 0.01 -0.06 0.13 0.21 -0.00 0.00 0.01 40 1 -0.00 0.00 0.00 -0.07 -0.03 0.32 -0.00 -0.00 0.01 41 1 -0.00 0.01 0.01 -0.03 0.09 0.12 -0.00 0.00 0.00 42 1 0.51 -0.23 0.11 0.00 0.02 -0.10 0.15 -0.15 0.72 43 1 0.05 0.54 0.41 0.01 -0.07 -0.06 0.16 0.52 0.28 103 104 105 A A A Frequencies -- 1539.3451 1541.3616 1543.7337 Red. masses -- 3.4916 3.0149 6.1667 Frc consts -- 4.8747 4.2202 8.6587 IR Inten -- 102.5846 62.6739 1306.6771 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 5 1 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.04 0.02 6 7 0.04 -0.05 -0.12 0.03 -0.04 -0.09 -0.01 0.01 0.04 7 7 0.02 -0.09 -0.06 0.01 -0.06 -0.04 -0.01 0.03 0.01 8 7 0.02 -0.00 -0.09 0.02 -0.01 -0.07 -0.01 0.00 0.03 9 7 -0.00 0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.02 0.00 10 7 0.00 -0.01 -0.02 -0.01 0.01 0.02 -0.00 0.00 0.01 11 6 -0.04 0.16 0.12 -0.03 0.12 0.09 0.01 -0.05 -0.04 12 6 -0.06 0.06 0.20 -0.04 0.05 0.15 0.02 -0.02 -0.07 13 6 0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 0.01 14 6 0.01 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.04 0.03 15 6 -0.03 -0.06 -0.03 0.01 0.01 0.01 -0.13 -0.29 -0.12 16 6 0.03 0.04 0.03 -0.00 -0.01 -0.00 0.13 0.15 0.14 17 6 -0.00 -0.08 0.00 -0.00 0.02 -0.00 -0.03 -0.30 -0.01 18 6 0.02 0.07 0.02 -0.00 -0.02 -0.00 0.08 0.31 0.09 19 6 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.06 -0.09 -0.06 20 6 0.00 0.04 -0.01 0.00 -0.01 0.00 0.01 0.18 -0.01 21 6 -0.03 -0.03 0.09 0.02 0.02 -0.07 0.02 0.02 -0.06 22 6 0.02 0.03 -0.08 -0.02 -0.02 0.06 -0.02 -0.02 0.06 23 6 -0.00 0.02 0.01 0.01 -0.03 -0.02 0.01 -0.04 -0.03 24 6 0.01 -0.04 -0.03 -0.02 0.05 0.07 -0.00 0.07 0.02 25 6 -0.02 0.05 0.09 0.03 -0.07 -0.12 0.01 -0.02 -0.05 26 6 0.01 0.03 -0.07 -0.01 -0.04 0.09 -0.01 -0.02 0.04 27 6 0.01 -0.07 -0.03 -0.02 0.09 0.04 -0.01 0.04 0.01 28 6 -0.02 0.03 0.09 0.03 -0.03 -0.12 0.01 -0.03 -0.03 29 6 0.01 0.04 -0.08 -0.02 -0.05 0.11 -0.01 -0.01 0.03 30 6 0.01 -0.08 -0.02 -0.02 0.10 0.03 -0.00 0.03 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.06 -0.43 -0.12 0.04 -0.31 -0.08 -0.02 0.13 0.04 33 1 0.09 -0.28 -0.30 0.07 -0.21 -0.23 -0.03 0.09 0.10 34 1 -0.05 0.05 -0.08 0.01 -0.01 0.02 -0.23 0.19 -0.34 35 1 -0.04 -0.08 -0.05 0.01 0.01 0.01 -0.14 -0.34 -0.22 36 1 0.05 -0.02 -0.15 -0.03 0.01 0.11 -0.01 0.00 0.04 37 1 0.01 -0.02 -0.04 -0.02 0.04 0.07 -0.01 0.02 0.05 38 1 -0.06 -0.03 0.31 0.08 0.03 -0.39 0.03 0.02 -0.17 39 1 -0.06 0.19 0.19 0.08 -0.24 -0.24 0.03 -0.08 -0.10 40 1 -0.06 -0.02 0.28 0.08 0.03 -0.38 0.02 0.02 -0.12 41 1 -0.06 0.18 0.19 0.08 -0.24 -0.26 0.02 -0.07 -0.08 42 1 -0.01 -0.01 0.06 0.03 -0.02 0.06 -0.07 0.03 -0.05 43 1 -0.06 0.07 0.13 -0.02 0.08 0.10 0.03 -0.08 -0.09 106 107 108 A A A Frequencies -- 1560.5156 1593.6596 1608.1515 Red. masses -- 6.0401 6.3024 7.4308 Frc consts -- 8.6662 9.4308 11.3224 IR Inten -- 264.5821 6.6954 15.7732 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 -0.03 0.04 6 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.07 -0.05 0.00 0.04 -0.01 0.00 0.01 -0.00 10 7 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.01 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.02 -0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.04 -0.00 -0.07 0.01 -0.00 -0.01 0.02 -0.01 -0.03 15 6 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.11 0.12 -0.12 16 6 -0.02 0.02 -0.02 -0.02 0.01 -0.02 0.26 -0.11 0.30 17 6 0.03 -0.05 0.03 0.02 -0.02 0.02 -0.19 0.22 -0.24 18 6 -0.01 0.02 -0.01 -0.01 -0.00 -0.01 0.11 -0.02 0.12 19 6 0.03 -0.01 0.03 0.02 -0.00 0.02 -0.19 0.06 -0.21 20 6 -0.01 0.04 -0.01 -0.01 0.02 -0.01 0.11 -0.26 0.16 21 6 -0.12 -0.12 0.36 -0.03 -0.03 0.08 -0.03 -0.01 0.07 22 6 0.10 0.12 -0.35 0.03 0.02 -0.09 0.02 0.02 -0.06 23 6 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 24 6 -0.05 -0.08 0.20 -0.02 -0.09 0.08 -0.01 -0.01 0.02 25 6 0.03 -0.11 -0.07 0.00 0.32 -0.16 0.00 0.02 -0.01 26 6 0.01 0.01 -0.03 -0.02 -0.18 0.16 0.00 -0.01 0.00 27 6 -0.01 -0.01 0.04 -0.04 0.26 0.05 -0.00 0.02 0.01 28 6 0.02 0.08 -0.11 0.02 -0.30 0.07 0.00 -0.02 -0.00 29 6 -0.02 -0.07 0.12 0.01 0.15 -0.12 -0.00 0.01 0.00 30 6 -0.01 0.10 0.01 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 0.06 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.02 0.05 0.07 -0.00 0.00 0.01 -0.00 0.00 0.01 34 1 0.01 0.02 0.01 0.03 0.00 0.03 -0.37 -0.08 -0.45 35 1 -0.03 0.01 -0.01 -0.00 0.02 -0.00 0.02 -0.22 0.07 36 1 0.17 -0.05 -0.54 0.04 -0.01 -0.11 0.03 0.01 -0.12 37 1 -0.03 0.08 0.13 -0.02 0.08 0.08 -0.01 0.01 0.02 38 1 0.01 0.02 -0.05 0.10 -0.11 -0.40 0.01 -0.01 -0.02 39 1 0.02 -0.12 -0.04 0.10 -0.21 -0.36 0.01 -0.02 -0.02 40 1 0.06 -0.01 -0.28 -0.06 0.10 0.21 -0.00 0.01 0.00 41 1 0.07 -0.16 -0.21 -0.06 0.07 0.23 -0.00 0.00 0.01 42 1 -0.05 0.02 -0.03 -0.00 0.00 -0.00 -0.03 0.01 -0.02 43 1 -0.05 -0.05 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.00 109 110 111 A A A Frequencies -- 1644.6803 2323.0773 3097.3565 Red. masses -- 5.6150 12.6816 1.0647 Frc consts -- 8.9487 40.3228 6.0181 IR Inten -- 7.8653 288.3154 11.4135 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.01 0.14 -0.19 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.07 0.02 0.29 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -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 -0.03 -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 0.39 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.45 -0.53 0.59 112 113 114 A A A Frequencies -- 3128.9027 3177.9745 3197.9634 Red. masses -- 1.0884 1.1023 1.0891 Frc consts -- 6.2781 6.5595 6.5626 IR Inten -- 199.6834 0.6890 4.6255 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.62 -0.47 0.62 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 0.68 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.44 0.51 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.20 0.03 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.08 42 1 -0.00 -0.00 -0.00 0.23 0.88 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.20 0.22 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3200.0288 3203.6884 3205.9956 Red. masses -- 1.0901 1.0886 1.0909 Frc consts -- 6.5771 6.5828 6.6066 IR Inten -- 0.9306 27.8186 3.8163 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.09 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.08 -0.01 -0.00 -0.01 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.01 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 -0.06 -0.00 0.04 0.99 0.02 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 0.02 0.99 0.11 0.00 0.06 0.01 37 1 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.02 -0.15 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.02 0.11 -0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.12 0.86 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 -- 3211.1117 3215.7247 3248.6141 Red. masses -- 1.0955 1.0947 1.0976 Frc consts -- 6.6553 6.6697 6.8248 IR Inten -- 11.7981 3.0546 2.9884 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 -0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.21 -0.41 0.88 33 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.01 -0.06 0.04 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.10 0.67 0.10 -0.01 0.08 0.01 -0.00 0.00 0.00 39 1 0.07 0.46 -0.53 0.01 0.06 -0.07 0.00 0.00 -0.00 40 1 -0.01 0.04 0.01 0.06 -0.41 -0.07 0.00 -0.00 -0.00 41 1 0.01 0.08 -0.09 -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 -- 3251.3851 3268.7472 3792.4406 Red. masses -- 1.0940 1.1005 1.0664 Frc consts -- 6.8138 6.9279 9.0364 IR Inten -- 60.5458 3.1218 71.1122 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.01 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.96 0.22 0.16 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.04 0.09 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.83 -0.53 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.15 0.80 -0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.10 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5884.49492******************** X -0.20584 0.69856 0.68530 Y 0.01527 -0.69792 0.71601 Z 0.97847 0.15785 0.13300 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01472 0.00278 0.00263 Rotational constants (GHZ): 0.30669 0.05803 0.05480 Zero-point vibrational energy 791104.6 (Joules/Mol) 189.07853 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.13 29.09 39.28 40.85 58.87 (Kelvin) 62.17 82.33 88.21 121.06 148.78 179.61 199.01 214.93 235.79 247.49 268.60 316.34 338.64 389.17 406.57 415.07 443.02 491.69 513.40 542.62 554.86 571.22 583.77 635.69 644.16 660.99 669.35 697.85 770.38 778.39 798.59 806.71 827.98 835.16 847.10 871.19 907.00 931.77 945.89 951.11 964.90 990.62 1028.29 1054.55 1074.77 1077.74 1131.85 1161.57 1188.60 1213.93 1220.12 1223.84 1251.31 1255.35 1266.65 1290.43 1293.01 1307.13 1322.13 1354.04 1397.71 1418.18 1424.07 1442.57 1458.02 1465.02 1480.84 1484.52 1555.99 1629.55 1646.74 1656.05 1665.06 1696.01 1731.18 1756.23 1761.30 1769.59 1773.42 1795.23 1800.68 1852.92 1881.24 1889.27 1890.77 1909.46 1929.28 1946.34 1947.61 1981.72 2010.13 2017.78 2033.57 2074.57 2095.66 2112.84 2131.71 2214.77 2217.68 2221.09 2245.23 2292.92 2313.77 2366.33 3342.39 4456.41 4501.79 4572.40 4601.16 4604.13 4609.39 4612.71 4620.07 4626.71 4674.03 4678.02 4703.00 5456.48 Zero-point correction= 0.301316 (Hartree/Particle) Thermal correction to Energy= 0.326571 Thermal correction to Enthalpy= 0.327515 Thermal correction to Gibbs Free Energy= 0.241843 Sum of electronic and zero-point Energies= -1754.831400 Sum of electronic and thermal Energies= -1754.806145 Sum of electronic and thermal Enthalpies= -1754.805200 Sum of electronic and thermal Free Energies= -1754.890872 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.926 96.299 180.312 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.042 Vibrational 203.149 90.337 99.266 Vibration 1 0.593 1.986 7.344 Vibration 2 0.593 1.986 6.612 Vibration 3 0.593 1.984 6.016 Vibration 4 0.593 1.984 5.939 Vibration 5 0.594 1.981 5.214 Vibration 6 0.595 1.980 5.106 Vibration 7 0.596 1.975 4.551 Vibration 8 0.597 1.973 4.415 Vibration 9 0.601 1.960 3.792 Vibration 10 0.605 1.946 3.389 Vibration 11 0.610 1.928 3.024 Vibration 12 0.614 1.915 2.827 Vibration 13 0.618 1.903 2.680 Vibration 14 0.623 1.887 2.505 Vibration 15 0.626 1.877 2.413 Vibration 16 0.632 1.858 2.260 Vibration 17 0.647 1.811 1.960 Vibration 18 0.655 1.787 1.838 Vibration 19 0.674 1.728 1.593 Vibration 20 0.682 1.706 1.518 Vibration 21 0.685 1.695 1.483 Vibration 22 0.698 1.659 1.374 Vibration 23 0.721 1.592 1.204 Vibration 24 0.732 1.561 1.136 Vibration 25 0.748 1.519 1.051 Vibration 26 0.754 1.501 1.017 Vibration 27 0.764 1.477 0.974 Vibration 28 0.771 1.458 0.942 Vibration 29 0.802 1.379 0.821 Vibration 30 0.807 1.366 0.803 Vibration 31 0.817 1.340 0.768 Vibration 32 0.823 1.327 0.751 Vibration 33 0.841 1.283 0.697 Vibration 34 0.890 1.172 0.575 Vibration 35 0.896 1.159 0.563 Vibration 36 0.910 1.129 0.534 Vibration 37 0.916 1.116 0.522 Vibration 38 0.932 1.084 0.494 Vibration 39 0.937 1.074 0.485 Vibration 40 0.946 1.056 0.469 Vibration 41 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.575229-111 -111.240159 -256.139933 Total V=0 0.226660D+28 27.355375 62.988080 Vib (Bot) 0.609445-127 -127.215066 -292.923514 Vib (Bot) 1 0.148068D+02 1.170461 2.695086 Vib (Bot) 2 0.102440D+02 1.010469 2.326692 Vib (Bot) 3 0.758403D+01 0.879900 2.026045 Vib (Bot) 4 0.729371D+01 0.862948 1.987012 Vib (Bot) 5 0.505602D+01 0.703809 1.620580 Vib (Bot) 6 0.478713D+01 0.680075 1.565932 Vib (Bot) 7 0.361006D+01 0.557515 1.283726 Vib (Bot) 8 0.336760D+01 0.527321 1.214201 Vib (Bot) 9 0.244593D+01 0.388444 0.894424 Vib (Bot) 10 0.198331D+01 0.297390 0.684766 Vib (Bot) 11 0.163512D+01 0.213550 0.491717 Vib (Bot) 12 0.147074D+01 0.167535 0.385765 Vib (Bot) 13 0.135758D+01 0.132766 0.305705 Vib (Bot) 14 0.123213D+01 0.090657 0.208744 Vib (Bot) 15 0.117078D+01 0.068476 0.157671 Vib (Bot) 16 0.107334D+01 0.030735 0.070771 Vib (Bot) 17 0.899697D+00 -0.045904 -0.105697 Vib (Bot) 18 0.834837D+00 -0.078399 -0.180519 Vib (Bot) 19 0.714322D+00 -0.146106 -0.336421 Vib (Bot) 20 0.679446D+00 -0.167845 -0.386478 Vib (Bot) 21 0.663430D+00 -0.178205 -0.410332 Vib (Bot) 22 0.614852D+00 -0.211230 -0.486374 Vib (Bot) 23 0.542756D+00 -0.265395 -0.611095 Vib (Bot) 24 0.514743D+00 -0.288410 -0.664088 Vib (Bot) 25 0.480365D+00 -0.318428 -0.733208 Vib (Bot) 26 0.466972D+00 -0.330709 -0.761487 Vib (Bot) 27 0.449919D+00 -0.346865 -0.798687 Vib (Bot) 28 0.437430D+00 -0.359091 -0.826839 Vib (Bot) 29 0.390696D+00 -0.408161 -0.939824 Vib (Bot) 30 0.383735D+00 -0.415969 -0.957803 Vib (Bot) 31 0.370408D+00 -0.431320 -0.993150 Vib (Bot) 32 0.364020D+00 -0.438875 -1.010546 Vib (Bot) 33 0.343324D+00 -0.464295 -1.069080 Vib (Bot) 34 0.297172D+00 -0.526992 -1.213444 Vib (Bot) 35 0.292570D+00 -0.533770 -1.229050 Vib (Bot) 36 0.281367D+00 -0.550727 -1.268095 Vib (Bot) 37 0.277011D+00 -0.557503 -1.283698 Vib (Bot) 38 0.265991D+00 -0.575133 -1.324294 Vib (Bot) 39 0.262396D+00 -0.581042 -1.337899 Vib (Bot) 40 0.256540D+00 -0.590845 -1.360471 Vib (Bot) 41 0.245202D+00 -0.610476 -1.405672 Vib (V=0) 0.240143D+12 11.380469 26.204499 Vib (V=0) 1 0.153152D+02 1.185124 2.728848 Vib (V=0) 2 0.107562D+02 1.031658 2.375481 Vib (V=0) 3 0.810050D+01 0.908512 2.091926 Vib (V=0) 4 0.781083D+01 0.892697 2.055511 Vib (V=0) 5 0.558068D+01 0.746687 1.719311 Vib (V=0) 6 0.531317D+01 0.725354 1.670189 Vib (V=0) 7 0.414453D+01 0.617475 1.421788 Vib (V=0) 8 0.390452D+01 0.591568 1.362135 Vib (V=0) 9 0.299651D+01 0.476616 1.097448 Vib (V=0) 10 0.254536D+01 0.405750 0.934273 Vib (V=0) 11 0.220986D+01 0.344365 0.792930 Vib (V=0) 12 0.205341D+01 0.312475 0.719500 Vib (V=0) 13 0.194673D+01 0.289306 0.666151 Vib (V=0) 14 0.182972D+01 0.262384 0.604161 Vib (V=0) 15 0.177308D+01 0.248728 0.572717 Vib (V=0) 16 0.168408D+01 0.226363 0.521220 Vib (V=0) 17 0.152930D+01 0.184492 0.424809 Vib (V=0) 18 0.147311D+01 0.168237 0.387379 Vib (V=0) 19 0.137193D+01 0.137331 0.316216 Vib (V=0) 20 0.134359D+01 0.128267 0.295346 Vib (V=0) 21 0.133075D+01 0.124095 0.285740 Vib (V=0) 22 0.129249D+01 0.111428 0.256572 Vib (V=0) 23 0.123796D+01 0.092706 0.213464 Vib (V=0) 24 0.121761D+01 0.085507 0.196888 Vib (V=0) 25 0.119336D+01 0.076772 0.176775 Vib (V=0) 26 0.118415D+01 0.073407 0.169026 Vib (V=0) 27 0.117263D+01 0.069160 0.159247 Vib (V=0) 28 0.116434D+01 0.066079 0.152153 Vib (V=0) 29 0.113454D+01 0.054821 0.126229 Vib (V=0) 30 0.113028D+01 0.053186 0.122465 Vib (V=0) 31 0.112226D+01 0.050092 0.115341 Vib (V=0) 32 0.111847D+01 0.048626 0.111966 Vib (V=0) 33 0.110652D+01 0.043961 0.101224 Vib (V=0) 34 0.108165D+01 0.034085 0.078483 Vib (V=0) 35 0.107931D+01 0.033145 0.076320 Vib (V=0) 36 0.107373D+01 0.030896 0.071140 Vib (V=0) 37 0.107161D+01 0.030036 0.069160 Vib (V=0) 38 0.106635D+01 0.027899 0.064241 Vib (V=0) 39 0.106467D+01 0.027215 0.062665 Vib (V=0) 40 0.106197D+01 0.026113 0.060128 Vib (V=0) 41 0.105689D+01 0.024029 0.055329 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277910D+08 7.443904 17.140222 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006474 -0.000009650 0.000009164 2 9 -0.000000344 0.000001087 0.000002174 3 9 0.000015033 0.000011448 0.000015847 4 8 -0.000003149 -0.000019172 -0.000004867 5 1 -0.000002996 0.000001515 0.000003216 6 7 0.000005318 0.000001771 0.000004194 7 7 0.000015151 -0.000004489 -0.000000525 8 7 -0.000011493 -0.000003483 0.000008299 9 7 0.000000771 -0.000010249 -0.000012472 10 7 -0.000000187 0.000000398 0.000009306 11 6 -0.000012868 0.000008751 -0.000014109 12 6 -0.000000355 -0.000002898 -0.000010331 13 6 -0.000011869 -0.000003378 0.000003175 14 6 0.000014744 0.000017799 -0.000010977 15 6 0.000001559 -0.000013617 0.000008791 16 6 -0.000000131 0.000014496 -0.000003286 17 6 -0.000004542 -0.000011631 -0.000007752 18 6 0.000000840 0.000023737 0.000007147 19 6 0.000012986 -0.000010363 0.000015782 20 6 -0.000028339 0.000008860 -0.000035667 21 6 -0.000006289 -0.000003672 0.000011202 22 6 0.000003321 0.000021220 0.000001196 23 6 0.000004325 0.000004516 -0.000007987 24 6 -0.000000662 -0.000006327 0.000001323 25 6 -0.000001193 -0.000003972 0.000006317 26 6 0.000001683 -0.000006855 -0.000005582 27 6 -0.000000178 -0.000004780 0.000008196 28 6 0.000000108 -0.000001905 0.000004077 29 6 0.000001444 0.000005025 -0.000001470 30 6 0.000002966 0.000000262 0.000001768 31 6 0.000007392 -0.000010085 -0.000011717 32 1 -0.000001521 0.000001081 0.000000326 33 1 -0.000002728 0.000005329 0.000001029 34 1 0.000000069 0.000004350 0.000005709 35 1 -0.000000013 -0.000001401 0.000001820 36 1 -0.000000597 -0.000000458 -0.000003063 37 1 0.000000547 0.000000126 -0.000001978 38 1 -0.000001187 0.000001936 0.000001249 39 1 0.000001328 -0.000001507 -0.000003309 40 1 0.000003319 -0.000004588 0.000000203 41 1 0.000001170 -0.000001650 0.000002537 42 1 0.000003332 -0.000000848 -0.000000415 43 1 -0.000000291 0.000003268 0.000001458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035667 RMS 0.000008379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023201 RMS 0.000003931 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 --- 0.00130 0.00227 0.00254 0.00503 0.00582 Eigenvalues --- 0.00800 0.00901 0.01250 0.01483 0.01545 Eigenvalues --- 0.01574 0.01671 0.01721 0.01794 0.01896 Eigenvalues --- 0.02025 0.02253 0.02270 0.02293 0.02328 Eigenvalues --- 0.02408 0.02491 0.02649 0.02748 0.02757 Eigenvalues --- 0.02813 0.02887 0.03158 0.03320 0.03544 Eigenvalues --- 0.03641 0.04223 0.04280 0.04680 0.05119 Eigenvalues --- 0.05735 0.05800 0.06335 0.06421 0.06969 Eigenvalues --- 0.07239 0.08300 0.08337 0.09802 0.10842 Eigenvalues --- 0.10947 0.11041 0.11278 0.11582 0.11693 Eigenvalues --- 0.11755 0.11949 0.11977 0.12513 0.12750 Eigenvalues --- 0.13079 0.15091 0.15855 0.15866 0.15961 Eigenvalues --- 0.17263 0.17484 0.17579 0.17752 0.19131 Eigenvalues --- 0.19232 0.19405 0.19550 0.20230 0.20815 Eigenvalues --- 0.21512 0.22385 0.23253 0.23345 0.23882 Eigenvalues --- 0.25339 0.26176 0.26547 0.26684 0.27568 Eigenvalues --- 0.28989 0.29174 0.30692 0.32972 0.33107 Eigenvalues --- 0.33832 0.34256 0.34829 0.35150 0.35428 Eigenvalues --- 0.35695 0.35820 0.36084 0.36338 0.36392 Eigenvalues --- 0.36470 0.36587 0.36797 0.36892 0.37314 Eigenvalues --- 0.37374 0.37610 0.37811 0.38533 0.41241 Eigenvalues --- 0.41502 0.41587 0.42048 0.42945 0.44058 Eigenvalues --- 0.45231 0.45322 0.46075 0.46421 0.48068 Eigenvalues --- 0.50622 0.50746 0.51477 0.51759 0.52027 Eigenvalues --- 0.54537 0.59567 1.21737 Angle between quadratic step and forces= 79.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072673 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 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 0.00009 0.00009 3.37588 R2 3.17528 -0.00001 0.00000 -0.00004 -0.00004 3.17523 R3 2.58801 -0.00000 0.00000 -0.00001 -0.00001 2.58800 R4 2.64282 0.00002 0.00000 0.00011 0.00011 2.64293 R5 1.82459 0.00000 0.00000 0.00001 0.00001 1.82460 R6 2.68107 0.00002 0.00000 0.00008 0.00008 2.68115 R7 2.57687 0.00000 0.00000 0.00001 0.00001 2.57688 R8 2.49936 0.00000 0.00000 -0.00001 -0.00001 2.49935 R9 2.57464 0.00001 0.00000 0.00001 0.00001 2.57466 R10 2.49540 -0.00000 0.00000 -0.00001 -0.00001 2.49539 R11 2.55115 -0.00000 0.00000 0.00001 0.00001 2.55116 R12 2.74048 0.00000 0.00000 0.00002 0.00002 2.74050 R13 2.54779 -0.00001 0.00000 -0.00004 -0.00004 2.54776 R14 2.51748 0.00001 0.00000 0.00001 0.00001 2.51749 R15 2.18466 0.00001 0.00000 0.00001 0.00001 2.18467 R16 2.03992 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R17 2.03722 -0.00000 0.00000 -0.00001 -0.00001 2.03721 R18 2.95277 -0.00001 0.00000 -0.00007 -0.00007 2.95270 R19 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 R20 2.06037 -0.00000 0.00000 0.00000 0.00000 2.06037 R21 2.95829 -0.00000 0.00000 -0.00004 -0.00004 2.95825 R22 2.81178 0.00001 0.00000 0.00004 0.00004 2.81182 R23 2.64703 -0.00001 0.00000 -0.00002 -0.00002 2.64701 R24 2.64053 0.00001 0.00000 0.00002 0.00002 2.64055 R25 2.61739 -0.00000 0.00000 0.00000 0.00000 2.61739 R26 2.04353 -0.00000 0.00000 -0.00001 -0.00001 2.04352 R27 2.62928 0.00001 0.00000 0.00003 0.00003 2.62931 R28 2.63421 -0.00000 0.00000 -0.00000 -0.00000 2.63421 R29 2.05526 -0.00000 0.00000 -0.00001 -0.00001 2.05525 R30 2.58510 -0.00002 0.00000 -0.00008 -0.00008 2.58502 R31 2.59913 -0.00000 0.00000 -0.00001 -0.00001 2.59912 R32 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04748 R33 2.67644 -0.00001 0.00000 -0.00001 -0.00001 2.67644 R34 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R35 2.78553 0.00001 0.00000 0.00001 0.00001 2.78554 R36 2.65134 0.00000 0.00000 -0.00000 -0.00000 2.65134 R37 2.65315 0.00000 0.00000 0.00001 0.00001 2.65315 R38 2.62155 0.00000 0.00000 0.00001 0.00001 2.62156 R39 2.04493 -0.00000 0.00000 -0.00002 -0.00002 2.04491 R40 2.64943 0.00000 0.00000 -0.00000 -0.00000 2.64943 R41 2.04512 -0.00000 0.00000 -0.00001 -0.00001 2.04511 R42 2.65246 0.00000 0.00000 0.00001 0.00001 2.65247 R43 2.70201 -0.00001 0.00000 -0.00002 -0.00002 2.70200 R44 2.61859 -0.00000 0.00000 -0.00001 -0.00001 2.61858 R45 2.04552 -0.00000 0.00000 -0.00001 -0.00001 2.04551 R46 2.04394 -0.00000 0.00000 -0.00001 -0.00001 2.04394 A1 1.55104 0.00000 0.00000 -0.00001 -0.00001 1.55103 A2 1.92496 -0.00000 0.00000 -0.00005 -0.00005 1.92491 A3 1.79580 0.00000 0.00000 0.00001 0.00001 1.79581 A4 1.79278 0.00001 0.00000 0.00002 0.00002 1.79280 A5 1.90876 -0.00001 0.00000 -0.00002 -0.00002 1.90874 A6 2.11764 -0.00000 0.00000 -0.00003 -0.00003 2.11761 A7 2.25675 0.00001 0.00000 0.00005 0.00005 2.25681 A8 1.96714 0.00000 0.00000 0.00003 0.00003 1.96718 A9 2.00266 -0.00001 0.00000 -0.00002 -0.00002 2.00264 A10 2.15453 0.00000 0.00000 0.00001 0.00001 2.15454 A11 2.12598 0.00000 0.00000 0.00001 0.00001 2.12599 A12 1.92478 0.00000 0.00000 0.00001 0.00001 1.92479 A13 2.21307 0.00000 0.00000 0.00005 0.00005 2.21312 A14 2.14533 -0.00001 0.00000 -0.00006 -0.00006 2.14527 A15 1.96582 0.00000 0.00000 0.00001 0.00001 1.96583 A16 1.87956 -0.00000 0.00000 -0.00006 -0.00006 1.87950 A17 1.89920 0.00000 0.00000 0.00006 0.00006 1.89926 A18 1.92834 0.00000 0.00000 0.00002 0.00002 1.92835 A19 1.88080 -0.00000 0.00000 0.00001 0.00001 1.88081 A20 1.90962 -0.00000 0.00000 -0.00004 -0.00004 1.90958 A21 1.82770 0.00000 0.00000 -0.00002 -0.00002 1.82767 A22 1.96094 0.00000 0.00000 -0.00003 -0.00003 1.96091 A23 1.94627 -0.00000 0.00000 0.00000 0.00000 1.94627 A24 1.95246 0.00000 0.00000 0.00002 0.00002 1.95248 A25 1.91372 0.00000 0.00000 0.00002 0.00002 1.91374 A26 1.86397 -0.00000 0.00000 0.00001 0.00001 1.86398 A27 2.09687 -0.00000 0.00000 0.00000 0.00000 2.09687 A28 2.14359 0.00001 0.00000 0.00004 0.00004 2.14363 A29 2.04227 -0.00001 0.00000 -0.00004 -0.00004 2.04223 A30 2.06845 0.00001 0.00000 0.00004 0.00004 2.06849 A31 2.14607 -0.00001 0.00000 -0.00010 -0.00010 2.14597 A32 2.06771 0.00000 0.00000 0.00007 0.00007 2.06778 A33 2.05453 -0.00000 0.00000 -0.00000 -0.00000 2.05453 A34 2.08426 0.00001 0.00000 0.00003 0.00003 2.08429 A35 2.14391 -0.00001 0.00000 -0.00003 -0.00003 2.14388 A36 2.08181 -0.00000 0.00000 -0.00002 -0.00002 2.08179 A37 2.06486 -0.00000 0.00000 -0.00003 -0.00003 2.06483 A38 2.13594 0.00001 0.00000 0.00005 0.00005 2.13598 A39 2.04294 0.00000 0.00000 0.00002 0.00002 2.04296 A40 2.03110 -0.00000 0.00000 -0.00003 -0.00003 2.03106 A41 2.06641 -0.00000 0.00000 0.00001 0.00001 2.06642 A42 2.18508 0.00000 0.00000 0.00002 0.00002 2.18510 A43 2.23857 0.00000 0.00000 0.00001 0.00001 2.23857 A44 2.03722 -0.00000 0.00000 -0.00004 -0.00004 2.03718 A45 2.00739 0.00000 0.00000 0.00003 0.00003 2.00742 A46 1.95935 -0.00001 0.00000 -0.00003 -0.00003 1.95931 A47 2.19544 0.00000 0.00000 -0.00002 -0.00002 2.19542 A48 2.12731 0.00001 0.00000 0.00005 0.00005 2.12736 A49 1.95841 0.00000 0.00000 0.00003 0.00003 1.95844 A50 2.09662 -0.00000 0.00000 -0.00002 -0.00002 2.09661 A51 2.22814 -0.00000 0.00000 -0.00001 -0.00001 2.22812 A52 1.98878 -0.00000 0.00000 -0.00002 -0.00002 1.98876 A53 2.11210 0.00000 0.00000 0.00002 0.00002 2.11211 A54 2.18226 -0.00000 0.00000 0.00001 0.00001 2.18227 A55 2.11852 0.00000 0.00000 0.00002 0.00002 2.11854 A56 2.08553 -0.00000 0.00000 -0.00001 -0.00001 2.08551 A57 2.07914 0.00000 0.00000 -0.00000 -0.00000 2.07913 A58 2.10573 -0.00000 0.00000 0.00000 0.00000 2.10573 A59 2.11072 0.00000 0.00000 0.00003 0.00003 2.11075 A60 2.06671 -0.00000 0.00000 -0.00003 -0.00003 2.06668 A61 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A62 2.09735 -0.00000 0.00000 -0.00001 -0.00001 2.09734 A63 2.09585 0.00000 0.00000 0.00001 0.00001 2.09586 A64 2.09556 0.00000 0.00000 0.00001 0.00001 2.09556 A65 2.09347 -0.00000 0.00000 -0.00001 -0.00001 2.09347 A66 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A67 2.09014 -0.00000 0.00000 -0.00001 -0.00001 2.09013 A68 2.09463 0.00000 0.00000 0.00001 0.00001 2.09464 A69 2.09842 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A70 2.10581 0.00000 0.00000 0.00001 0.00001 2.10582 A71 2.08473 0.00000 0.00000 -0.00000 -0.00000 2.08473 A72 2.09263 -0.00000 0.00000 -0.00001 -0.00001 2.09263 A73 3.14212 0.00000 0.00000 0.00002 0.00002 3.14213 A74 3.14153 -0.00000 0.00000 -0.00002 -0.00002 3.14150 D1 -0.00784 -0.00000 0.00000 -0.00005 -0.00005 -0.00789 D2 3.08408 -0.00000 0.00000 -0.00007 -0.00007 3.08400 D3 0.00244 0.00000 0.00000 0.00006 0.00006 0.00250 D4 3.13781 0.00000 0.00000 0.00012 0.00012 3.13793 D5 -2.80905 -0.00000 0.00000 -0.00086 -0.00086 -2.80991 D6 -0.68621 -0.00000 0.00000 -0.00087 -0.00087 -0.68708 D7 1.40583 -0.00000 0.00000 -0.00087 -0.00087 1.40497 D8 0.00207 0.00001 0.00000 0.00008 0.00008 0.00215 D9 3.13622 -0.00000 0.00000 -0.00000 -0.00000 3.13621 D10 -0.00233 -0.00000 0.00000 -0.00002 -0.00002 -0.00235 D11 -3.14091 -0.00000 0.00000 -0.00002 -0.00002 -3.14093 D12 -0.00058 0.00000 0.00000 0.00008 0.00008 -0.00050 D13 -3.13388 0.00000 0.00000 -0.00001 -0.00001 -3.13389 D14 -0.00094 -0.00001 0.00000 -0.00010 -0.00010 -0.00105 D15 -3.13522 -0.00000 0.00000 -0.00002 -0.00002 -3.13524 D16 0.00193 -0.00000 0.00000 -0.00004 -0.00004 0.00189 D17 3.14065 -0.00000 0.00000 -0.00004 -0.00004 3.14062 D18 3.13437 0.00000 0.00000 0.00006 0.00006 3.13443 D19 -0.01009 -0.00000 0.00000 0.00006 0.00006 -0.01003 D20 1.75752 0.00000 0.00000 0.00049 0.00049 1.75801 D21 -0.37303 0.00000 0.00000 0.00051 0.00051 -0.37253 D22 -2.44135 0.00000 0.00000 0.00055 0.00055 -2.44080 D23 -1.37396 0.00000 0.00000 0.00038 0.00038 -1.37358 D24 2.77867 -0.00000 0.00000 0.00040 0.00040 2.77907 D25 0.71035 0.00000 0.00000 0.00044 0.00044 0.71080 D26 0.01136 0.00000 0.00000 0.00003 0.00003 0.01140 D27 -3.08277 0.00000 0.00000 0.00005 0.00005 -3.08272 D28 -0.00966 -0.00000 0.00000 0.00001 0.00001 -0.00965 D29 -3.14156 -0.00000 0.00000 -0.00005 -0.00005 3.14158 D30 1.14268 0.00000 0.00000 0.00013 0.00013 1.14281 D31 -0.98571 0.00000 0.00000 0.00017 0.00017 -0.98554 D32 -3.05027 0.00000 0.00000 0.00013 0.00013 -3.05014 D33 -3.03775 0.00000 0.00000 0.00007 0.00007 -3.03768 D34 1.11704 -0.00000 0.00000 0.00011 0.00011 1.11715 D35 -0.94751 0.00000 0.00000 0.00007 0.00007 -0.94744 D36 -0.95228 -0.00000 0.00000 0.00005 0.00005 -0.95224 D37 -3.08068 -0.00000 0.00000 0.00008 0.00008 -3.08059 D38 1.13795 -0.00000 0.00000 0.00004 0.00004 1.13800 D39 -0.02470 -0.00000 0.00000 0.00004 0.00004 -0.02466 D40 -3.13256 -0.00000 0.00000 0.00007 0.00007 -3.13248 D41 2.02530 0.00000 0.00000 0.00000 0.00000 2.02530 D42 -1.08256 0.00000 0.00000 0.00004 0.00004 -1.08252 D43 -2.16394 0.00000 0.00000 0.00005 0.00005 -2.16390 D44 1.01139 0.00000 0.00000 0.00008 0.00008 1.01147 D45 0.10466 0.00000 0.00000 0.00049 0.00049 0.10515 D46 -3.04087 0.00000 0.00000 0.00046 0.00046 -3.04041 D47 -1.91144 0.00000 0.00000 0.00051 0.00051 -1.91093 D48 1.22622 0.00000 0.00000 0.00048 0.00048 1.22669 D49 2.25305 0.00000 0.00000 0.00047 0.00047 2.25352 D50 -0.89248 0.00000 0.00000 0.00044 0.00044 -0.89204 D51 -3.12453 -0.00000 0.00000 0.00003 0.00003 -3.12450 D52 -0.03058 0.00000 0.00000 0.00014 0.00014 -0.03045 D53 -0.01476 -0.00000 0.00000 -0.00001 -0.00001 -0.01476 D54 3.07919 0.00000 0.00000 0.00011 0.00011 3.07929 D55 0.05327 -0.00000 0.00000 -0.00008 -0.00008 0.05319 D56 -3.12630 0.00000 0.00000 -0.00003 -0.00003 -3.12633 D57 -3.05557 -0.00000 0.00000 -0.00005 -0.00005 -3.05562 D58 0.04804 0.00000 0.00000 0.00001 0.00001 0.04805 D59 3.13713 0.00000 0.00000 0.00003 0.00003 3.13716 D60 -0.03826 -0.00000 0.00000 -0.00001 -0.00001 -0.03827 D61 0.04101 -0.00000 0.00000 -0.00007 -0.00007 0.04094 D62 -3.13437 -0.00000 0.00000 -0.00011 -0.00011 -3.13449 D63 -3.11472 -0.00000 0.00000 -0.00001 -0.00001 -3.11473 D64 0.06256 -0.00000 0.00000 -0.00003 -0.00003 0.06253 D65 0.06122 0.00000 0.00000 0.00003 0.00003 0.06125 D66 -3.04469 0.00000 0.00000 0.00001 0.00001 -3.04467 D67 -0.02841 -0.00000 0.00000 -0.00003 -0.00003 -0.02844 D68 3.07598 -0.00000 0.00000 -0.00001 -0.00001 3.07597 D69 3.07692 0.00000 0.00000 0.00007 0.00007 3.07699 D70 -0.02599 -0.00000 0.00000 0.00001 0.00001 -0.02598 D71 0.05840 -0.00000 0.00000 0.00001 0.00001 0.05841 D72 -3.13734 -0.00000 0.00000 -0.00001 -0.00001 -3.13735 D73 -3.07931 -0.00000 0.00000 0.00004 0.00004 -3.07927 D74 0.00814 -0.00000 0.00000 0.00002 0.00002 0.00815 D75 0.00348 -0.00000 0.00000 -0.00005 -0.00005 0.00343 D76 3.13494 -0.00000 0.00000 0.00001 0.00001 3.13494 D77 -3.13131 -0.00000 0.00000 -0.00012 -0.00012 -3.13143 D78 0.00015 -0.00000 0.00000 -0.00006 -0.00006 0.00009 D79 -3.03810 -0.00000 0.00000 -0.00143 -0.00143 -3.03953 D80 0.10203 -0.00000 0.00000 -0.00140 -0.00140 0.10063 D81 0.11430 -0.00000 0.00000 -0.00149 -0.00149 0.11281 D82 -3.02875 -0.00000 0.00000 -0.00146 -0.00146 -3.03022 D83 3.14159 -0.00000 0.00000 0.00004 0.00004 -3.14155 D84 0.00731 -0.00000 0.00000 -0.00005 -0.00005 0.00726 D85 0.00145 0.00000 0.00000 0.00002 0.00002 0.00147 D86 -3.13283 -0.00000 0.00000 -0.00007 -0.00007 -3.13291 D87 3.14038 0.00000 0.00000 -0.00003 -0.00003 3.14036 D88 0.00147 0.00000 0.00000 -0.00004 -0.00004 0.00144 D89 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D90 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D91 0.00042 -0.00000 0.00000 -0.00001 -0.00001 0.00041 D92 -3.13937 -0.00000 0.00000 -0.00004 -0.00004 -3.13940 D93 3.13488 0.00000 0.00000 0.00007 0.00007 3.13496 D94 -0.00490 0.00000 0.00000 0.00005 0.00005 -0.00485 D95 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D96 3.14060 0.00000 0.00000 -0.00001 -0.00001 3.14059 D97 3.13864 0.00000 0.00000 0.00002 0.00002 3.13866 D98 -0.00280 0.00000 0.00000 0.00002 0.00002 -0.00279 D99 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D100 3.14131 0.00000 0.00000 0.00003 0.00003 3.14135 D101 3.14142 -0.00000 0.00000 0.00002 0.00002 3.14144 D102 -0.00043 0.00000 0.00000 0.00004 0.00004 -0.00040 D103 0.00192 -0.00000 0.00000 -0.00001 -0.00001 0.00191 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13941 -0.00000 0.00000 -0.00003 -0.00003 -3.13944 D106 -0.00051 -0.00000 0.00000 -0.00002 -0.00002 -0.00053 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003889 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-2.083002D-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) 1.6803 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3695 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3986 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9655 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4188 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3636 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3226 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3624 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.35 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4502 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3482 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3322 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1561 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(12,33) 1.078 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5625 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0857 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0903 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5654 -DE/DX = 0.0 ! ! R22 R(14,21) 1.488 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3973 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3851 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3914 -DE/DX = 0.0 ! ! R28 R(18,19) 1.394 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0876 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3679 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3754 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4163 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0796 -DE/DX = 0.0 ! ! R35 R(24,25) 1.474 -DE/DX = 0.0 ! ! R36 R(25,26) 1.403 -DE/DX = 0.0 ! ! R37 R(25,30) 1.404 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3873 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0821 -DE/DX = 0.0 ! ! R40 R(27,28) 1.402 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0822 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4036 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3857 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0824 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8673 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.2892 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8922 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7199 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3625 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.33 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3054 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.711 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7428 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4458 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.81 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2824 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8022 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9152 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6335 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6872 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8194 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4865 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7626 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4109 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7181 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.3519 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.5132 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.8689 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.649 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.7984 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1416 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.8207 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.011 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.516 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9549 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.4748 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.716 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.421 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.835 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.2779 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.306 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.3829 -DE/DX = 0.0 ! ! A39 A(18,19,20) 117.0528 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.3714 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.397 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.1972 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2609 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7218 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0169 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2604 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7881 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8889 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.2102 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1267 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.662 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.9476 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.0152 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0347 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.3834 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4911 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1255 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6497 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.9369 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4122 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7474 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1689 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0837 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0668 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9467 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9865 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7557 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0138 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2305 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6548 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4463 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8987 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0311 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.995 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4523 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.7004 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1432 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7899 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -160.9958 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.3667 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.4987 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1233 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6917 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1346 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9621 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0285 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.5584 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0599 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6362 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1086 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9441 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.5896 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.5749 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.7266 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.3441 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8476 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.7002 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.2291 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.7256 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.653 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6268 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5526 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.999 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.4783 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4675 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.7602 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.046 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0082 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.2845 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.5592 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.505 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.2023 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.4131 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.4781 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0412 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0238 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -123.9821 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.9529 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.0249 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.2027 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.488 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.2844 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.1172 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.1104 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.0208 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7444 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.846 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.4304 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0476 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1254 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.0742 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7528 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7459 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.1927 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.3458 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5928 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4606 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.5827 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.5096 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.447 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6298 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.2399 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.2984 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4884 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.3466 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.7571 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.429 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4672 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1964 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6189 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4177 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0049 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.1523 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.7657 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.4635 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.6185 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9978 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4159 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.084 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5023 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9293 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0822 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1509 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9979 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0233 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8746 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6198 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.278 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0661 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9425 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8319 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1596 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9859 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9915 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0226 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1093 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9556 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8766 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0302 -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 0.739465D+01 0.187953D+02 0.626945D+02 x 0.352074D+00 0.894882D+00 0.298501D+01 y -0.551553D+01 -0.140191D+02 -0.467626D+02 z 0.491283D+01 0.124872D+02 0.416527D+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 0.773305D+03 0.114592D+03 0.127501D+03 aniso 0.114945D+04 0.170330D+03 0.189518D+03 xx 0.304081D+03 0.450601D+02 0.501362D+02 yx -0.738793D+02 -0.109478D+02 -0.121811D+02 yy 0.674072D+03 0.998871D+02 0.111139D+03 zx 0.228507D+02 0.338612D+01 0.376757D+01 zy -0.397300D+03 -0.588738D+02 -0.655060D+02 zz 0.134176D+04 0.198829D+03 0.221227D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.50130425 17.68135836 2.32962878 9 -0.59900743 11.36205730 -8.77320159 9 5.48315724 19.67112021 -8.07205039 8 4.80852137 14.63716927 -1.80954902 1 3.05334850 14.13884870 -1.79692924 7 10.13785094 10.20184141 -5.88453675 7 9.46314931 13.96138254 -7.79786404 7 8.97945514 14.13404716 -5.27496581 7 3.02368273 22.13264487 0.24110899 7 -1.08534585 34.02413272 7.23403714 6 10.14647738 11.57620219 -8.06428393 6 9.39281347 11.86844284 -4.17744480 6 8.13667857 16.48324444 -4.14305905 6 5.22396500 16.53149749 -3.66077544 6 3.68818717 16.03742450 -6.14043858 6 2.16945868 13.88013617 -6.35570595 6 0.86859809 13.48603532 -8.59248347 6 0.93957704 15.18151957 -10.60081621 6 2.48234322 17.31029326 -10.43573294 6 3.80606831 17.63545284 -8.23919873 6 4.46242220 19.07157309 -2.72580146 6 3.66855592 19.73783883 -0.34223957 6 2.59555926 20.15727824 4.09932455 6 2.43796004 22.41650279 2.67299287 6 1.68138304 24.89819982 3.68685945 6 1.28643258 25.26707132 6.28253958 6 0.57474859 27.61524478 7.20564572 6 0.24520125 29.64144501 5.53071648 6 0.63704080 29.29342420 2.93054604 6 1.35020721 26.94137774 2.02706189 6 -0.49045177 32.06456806 6.47313807 1 10.67815431 10.80606907 -9.87687013 1 9.13580291 11.54096431 -2.18321260 1 2.03002326 12.46739878 -4.88575318 1 -0.26959778 14.82166332 -12.22330888 1 4.54062349 20.61051586 -4.07402897 1 2.19968122 19.90647622 6.08491603 1 1.54083198 23.73491085 7.61276307 1 0.27780144 27.88430281 9.21111966 1 0.38167584 30.85877990 1.63880102 1 1.65200385 26.66796428 0.02409944 1 8.68193477 18.01123274 -5.39889205 1 9.07864747 16.72093735 -2.32610075 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.739465D+01 0.187953D+02 0.626945D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.739465D+01 0.187953D+02 0.626945D+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 0.773305D+03 0.114592D+03 0.127501D+03 aniso 0.114945D+04 0.170330D+03 0.189518D+03 xx 0.302087D+03 0.447647D+02 0.498075D+02 yx -0.574785D+02 -0.851743D+01 -0.947692D+01 yy 0.649426D+03 0.962350D+02 0.107076D+03 zx 0.116102D+02 0.172045D+01 0.191426D+01 zy 0.375772D+03 0.556836D+02 0.619564D+02 zz 0.136840D+04 0.202776D+03 0.225619D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\24-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,2.1086236782,5.3 490434987,7.7097046962\F,-0.4093017269,7.4588218079,1.4153158227\F,2.9 163413465,10.1779754937,4.7881932556\O,2.6607716473,5.9251027559,5.019 9974477\H,1.7279305772,5.7247489767,4.8719673737\N,5.3243407772,6.0311 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