Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/82827/Gau-6851.inp" -scrdir="/home/scan-user-1/run/82827/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5738456.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 8.06213 -7.70331 3.91332 C 8.8486 -6.60701 4.70587 C 7.16373 -6.72011 3.17896 C 7.72072 -5.7424 5.29953 C 7.21921 -6.5365 1.84748 C 9.8504 -5.7388 3.85563 C 6.91968 -5.23585 1.15819 C 8.17419 -4.53742 0.52038 C 9.2859 -4.62658 2.93351 C 9.52966 -4.60144 1.38807 C 7.85002 -3.10063 -0.058 C 8.2865 -1.98394 0.90139 C 10.44239 -3.36309 1.14841 C 9.76669 -2.0013 1.27432 O 8.69663 -3.67066 3.45563 H 9.424 -7.07385 5.51541 H 7.66962 -7.29617 1.21278 H 6.19857 -5.47456 0.36585 H 6.41852 -4.53444 1.82816 H 8.36298 -5.16917 -0.36261 C 10.37227 -5.79158 0.87586 H 7.70066 -2.06088 1.82703 H 8.05274 -0.98763 0.5004 H 10.89535 -3.42476 0.1506 H 11.29617 -3.38609 1.8406 H 10.31215 -1.28591 0.64516 H 9.87881 -1.62141 2.29742 C 7.22986 -8.63686 4.82639 H 6.47767 -8.12152 5.43032 H 7.88239 -9.17908 5.52017 H 6.68807 -9.37882 4.22714 C 8.98315 -8.63079 3.1063 H 9.62046 -9.21793 3.77835 H 9.65056 -8.10794 2.42701 H 8.40026 -9.33677 2.50314 C 6.63968 -5.72768 4.21145 H 10.54638 -6.38488 3.3235 H 10.48602 -5.19428 4.56908 H 5.68203 -6.07422 4.61544 H 6.47795 -4.71566 3.84084 H 8.04987 -4.73867 5.58458 H 7.32427 -6.19824 6.21487 S 6.04709 -2.79034 -0.425 S 8.74564 -2.87949 -1.69281 C 6.27822 -1.82288 -1.9281 C 7.30878 -2.56048 -2.74754 H 6.60345 -0.80857 -1.67323 H 5.3298 -1.74495 -2.46787 H 7.61466 -1.96768 -3.61469 H 6.91998 -3.51475 -3.12075 H 9.84023 -6.73703 0.94531 H 11.32089 -5.88689 1.41464 H 10.62764 -5.66491 -0.1838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5648 estimate D2E/DX2 ! ! R2 R(1,3) 1.5209 estimate D2E/DX2 ! ! R3 R(1,28) 1.5485 estimate D2E/DX2 ! ! R4 R(1,32) 1.5362 estimate D2E/DX2 ! ! R5 R(2,4) 1.5402 estimate D2E/DX2 ! ! R6 R(2,6) 1.5749 estimate D2E/DX2 ! ! R7 R(2,16) 1.0974 estimate D2E/DX2 ! ! R8 R(3,5) 1.3452 estimate D2E/DX2 ! ! R9 R(3,36) 1.525 estimate D2E/DX2 ! ! R10 R(4,36) 1.5339 estimate D2E/DX2 ! ! R11 R(4,41) 1.0941 estimate D2E/DX2 ! ! R12 R(4,42) 1.0967 estimate D2E/DX2 ! ! R13 R(5,7) 1.5022 estimate D2E/DX2 ! ! R14 R(5,17) 1.0876 estimate D2E/DX2 ! ! R15 R(6,9) 1.5511 estimate D2E/DX2 ! ! R16 R(6,37) 1.0886 estimate D2E/DX2 ! ! R17 R(6,38) 1.0998 estimate D2E/DX2 ! ! R18 R(7,8) 1.5711 estimate D2E/DX2 ! ! R19 R(7,18) 1.0976 estimate D2E/DX2 ! ! R20 R(7,19) 1.0918 estimate D2E/DX2 ! ! R21 R(8,10) 1.6107 estimate D2E/DX2 ! ! R22 R(8,11) 1.5824 estimate D2E/DX2 ! ! R23 R(8,20) 1.102 estimate D2E/DX2 ! ! R24 R(9,10) 1.5647 estimate D2E/DX2 ! ! R25 R(9,15) 1.2384 estimate D2E/DX2 ! ! R26 R(10,13) 1.5569 estimate D2E/DX2 ! ! R27 R(10,21) 1.5456 estimate D2E/DX2 ! ! R28 R(11,12) 1.5356 estimate D2E/DX2 ! ! R29 R(11,43) 1.8659 estimate D2E/DX2 ! ! R30 R(11,44) 1.8771 estimate D2E/DX2 ! ! R31 R(12,14) 1.5265 estimate D2E/DX2 ! ! R32 R(12,22) 1.0982 estimate D2E/DX2 ! ! R33 R(12,23) 1.0991 estimate D2E/DX2 ! ! R34 R(13,14) 1.5254 estimate D2E/DX2 ! ! R35 R(13,24) 1.0975 estimate D2E/DX2 ! ! R36 R(13,25) 1.0994 estimate D2E/DX2 ! ! R37 R(14,26) 1.0978 estimate D2E/DX2 ! ! R38 R(14,27) 1.0971 estimate D2E/DX2 ! ! R39 R(21,51) 1.0871 estimate D2E/DX2 ! ! R40 R(21,52) 1.0951 estimate D2E/DX2 ! ! R41 R(21,53) 1.0973 estimate D2E/DX2 ! ! R42 R(28,29) 1.0937 estimate D2E/DX2 ! ! R43 R(28,30) 1.096 estimate D2E/DX2 ! ! R44 R(28,31) 1.0969 estimate D2E/DX2 ! ! R45 R(32,33) 1.0966 estimate D2E/DX2 ! ! R46 R(32,34) 1.0864 estimate D2E/DX2 ! ! R47 R(32,35) 1.0963 estimate D2E/DX2 ! ! R48 R(36,39) 1.0956 estimate D2E/DX2 ! ! R49 R(36,40) 1.0898 estimate D2E/DX2 ! ! R50 R(43,45) 1.8024 estimate D2E/DX2 ! ! R51 R(44,46) 1.8107 estimate D2E/DX2 ! ! R52 R(45,46) 1.5092 estimate D2E/DX2 ! ! R53 R(45,47) 1.0952 estimate D2E/DX2 ! ! R54 R(45,48) 1.094 estimate D2E/DX2 ! ! R55 R(46,49) 1.094 estimate D2E/DX2 ! ! R56 R(46,50) 1.0959 estimate D2E/DX2 ! ! A1 A(2,1,3) 95.0793 estimate D2E/DX2 ! ! A2 A(2,1,28) 113.1948 estimate D2E/DX2 ! ! A3 A(2,1,32) 112.8143 estimate D2E/DX2 ! ! A4 A(3,1,28) 110.9136 estimate D2E/DX2 ! ! A5 A(3,1,32) 119.3942 estimate D2E/DX2 ! ! A6 A(28,1,32) 105.5465 estimate D2E/DX2 ! ! A7 A(1,2,4) 102.7366 estimate D2E/DX2 ! ! A8 A(1,2,6) 115.6265 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.8226 estimate D2E/DX2 ! ! A10 A(4,2,6) 111.3736 estimate D2E/DX2 ! ! A11 A(4,2,16) 109.7812 estimate D2E/DX2 ! ! A12 A(6,2,16) 107.4116 estimate D2E/DX2 ! ! A13 A(1,3,5) 122.8057 estimate D2E/DX2 ! ! A14 A(1,3,36) 107.2647 estimate D2E/DX2 ! ! A15 A(5,3,36) 126.5468 estimate D2E/DX2 ! ! A16 A(2,4,36) 104.3637 estimate D2E/DX2 ! ! A17 A(2,4,41) 113.2735 estimate D2E/DX2 ! ! A18 A(2,4,42) 110.6767 estimate D2E/DX2 ! ! A19 A(36,4,41) 112.8322 estimate D2E/DX2 ! ! A20 A(36,4,42) 109.9541 estimate D2E/DX2 ! ! A21 A(41,4,42) 105.8196 estimate D2E/DX2 ! ! A22 A(3,5,7) 124.3418 estimate D2E/DX2 ! ! A23 A(3,5,17) 119.9585 estimate D2E/DX2 ! ! A24 A(7,5,17) 114.8083 estimate D2E/DX2 ! ! A25 A(2,6,9) 118.9952 estimate D2E/DX2 ! ! A26 A(2,6,37) 110.0849 estimate D2E/DX2 ! ! A27 A(2,6,38) 106.8795 estimate D2E/DX2 ! ! A28 A(9,6,37) 111.5707 estimate D2E/DX2 ! ! A29 A(9,6,38) 103.9436 estimate D2E/DX2 ! ! A30 A(37,6,38) 103.9728 estimate D2E/DX2 ! ! A31 A(5,7,8) 114.3286 estimate D2E/DX2 ! ! A32 A(5,7,18) 105.8984 estimate D2E/DX2 ! ! A33 A(5,7,19) 111.4818 estimate D2E/DX2 ! ! A34 A(8,7,18) 109.1602 estimate D2E/DX2 ! ! A35 A(8,7,19) 109.2717 estimate D2E/DX2 ! ! A36 A(18,7,19) 106.327 estimate D2E/DX2 ! ! A37 A(7,8,10) 115.8236 estimate D2E/DX2 ! ! A38 A(7,8,11) 112.8577 estimate D2E/DX2 ! ! A39 A(7,8,20) 101.9598 estimate D2E/DX2 ! ! A40 A(10,8,11) 113.9158 estimate D2E/DX2 ! ! A41 A(10,8,20) 105.3485 estimate D2E/DX2 ! ! A42 A(11,8,20) 105.2334 estimate D2E/DX2 ! ! A43 A(6,9,10) 122.8182 estimate D2E/DX2 ! ! A44 A(6,9,15) 118.4253 estimate D2E/DX2 ! ! A45 A(10,9,15) 118.5634 estimate D2E/DX2 ! ! A46 A(8,10,9) 113.6785 estimate D2E/DX2 ! ! A47 A(8,10,13) 112.2601 estimate D2E/DX2 ! ! A48 A(8,10,21) 108.1117 estimate D2E/DX2 ! ! A49 A(9,10,13) 104.8409 estimate D2E/DX2 ! ! A50 A(9,10,21) 113.5703 estimate D2E/DX2 ! ! A51 A(13,10,21) 103.9959 estimate D2E/DX2 ! ! A52 A(8,11,12) 111.9446 estimate D2E/DX2 ! ! A53 A(8,11,43) 114.8873 estimate D2E/DX2 ! ! A54 A(8,11,44) 109.12 estimate D2E/DX2 ! ! A55 A(12,11,43) 106.0581 estimate D2E/DX2 ! ! A56 A(12,11,44) 108.8344 estimate D2E/DX2 ! ! A57 A(43,11,44) 105.6722 estimate D2E/DX2 ! ! A58 A(11,12,14) 114.8333 estimate D2E/DX2 ! ! A59 A(11,12,22) 108.9075 estimate D2E/DX2 ! ! A60 A(11,12,23) 111.7653 estimate D2E/DX2 ! ! A61 A(14,12,22) 108.0931 estimate D2E/DX2 ! ! A62 A(14,12,23) 107.7976 estimate D2E/DX2 ! ! A63 A(22,12,23) 104.9257 estimate D2E/DX2 ! ! A64 A(10,13,14) 115.9557 estimate D2E/DX2 ! ! A65 A(10,13,24) 109.706 estimate D2E/DX2 ! ! A66 A(10,13,25) 109.9817 estimate D2E/DX2 ! ! A67 A(14,13,24) 107.9396 estimate D2E/DX2 ! ! A68 A(14,13,25) 108.1024 estimate D2E/DX2 ! ! A69 A(24,13,25) 104.5206 estimate D2E/DX2 ! ! A70 A(12,14,13) 114.8029 estimate D2E/DX2 ! ! A71 A(12,14,26) 109.5337 estimate D2E/DX2 ! ! A72 A(12,14,27) 108.843 estimate D2E/DX2 ! ! A73 A(13,14,26) 108.3222 estimate D2E/DX2 ! ! A74 A(13,14,27) 109.9275 estimate D2E/DX2 ! ! A75 A(26,14,27) 104.9532 estimate D2E/DX2 ! ! A76 A(10,21,51) 112.4398 estimate D2E/DX2 ! ! A77 A(10,21,52) 112.1 estimate D2E/DX2 ! ! A78 A(10,21,53) 110.9782 estimate D2E/DX2 ! ! A79 A(51,21,52) 108.4712 estimate D2E/DX2 ! ! A80 A(51,21,53) 106.0206 estimate D2E/DX2 ! ! A81 A(52,21,53) 106.4726 estimate D2E/DX2 ! ! A82 A(1,28,29) 114.2792 estimate D2E/DX2 ! ! A83 A(1,28,30) 110.5807 estimate D2E/DX2 ! ! A84 A(1,28,31) 110.5568 estimate D2E/DX2 ! ! A85 A(29,28,30) 107.041 estimate D2E/DX2 ! ! A86 A(29,28,31) 106.3023 estimate D2E/DX2 ! ! A87 A(30,28,31) 107.7744 estimate D2E/DX2 ! ! A88 A(1,32,33) 110.4721 estimate D2E/DX2 ! ! A89 A(1,32,34) 113.9691 estimate D2E/DX2 ! ! A90 A(1,32,35) 111.0417 estimate D2E/DX2 ! ! A91 A(33,32,34) 106.4898 estimate D2E/DX2 ! ! A92 A(33,32,35) 107.54 estimate D2E/DX2 ! ! A93 A(34,32,35) 107.0099 estimate D2E/DX2 ! ! A94 A(3,36,4) 103.4054 estimate D2E/DX2 ! ! A95 A(3,36,39) 110.1316 estimate D2E/DX2 ! ! A96 A(3,36,40) 115.1558 estimate D2E/DX2 ! ! A97 A(4,36,39) 110.5743 estimate D2E/DX2 ! ! A98 A(4,36,40) 110.7771 estimate D2E/DX2 ! ! A99 A(39,36,40) 106.8219 estimate D2E/DX2 ! ! A100 A(11,43,45) 97.4338 estimate D2E/DX2 ! ! A101 A(11,44,46) 98.5945 estimate D2E/DX2 ! ! A102 A(43,45,46) 106.1429 estimate D2E/DX2 ! ! A103 A(43,45,47) 109.9445 estimate D2E/DX2 ! ! A104 A(43,45,48) 109.7861 estimate D2E/DX2 ! ! A105 A(46,45,47) 112.099 estimate D2E/DX2 ! ! A106 A(46,45,48) 111.0326 estimate D2E/DX2 ! ! A107 A(47,45,48) 107.8344 estimate D2E/DX2 ! ! A108 A(44,46,45) 108.1616 estimate D2E/DX2 ! ! A109 A(44,46,49) 109.59 estimate D2E/DX2 ! ! A110 A(44,46,50) 109.0546 estimate D2E/DX2 ! ! A111 A(45,46,49) 110.8832 estimate D2E/DX2 ! ! A112 A(45,46,50) 111.6056 estimate D2E/DX2 ! ! A113 A(49,46,50) 107.5221 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 49.6613 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -71.8608 estimate D2E/DX2 ! ! D3 D(3,1,2,16) 166.4241 estimate D2E/DX2 ! ! D4 D(28,1,2,4) -65.6772 estimate D2E/DX2 ! ! D5 D(28,1,2,6) 172.8006 estimate D2E/DX2 ! ! D6 D(28,1,2,16) 51.0855 estimate D2E/DX2 ! ! D7 D(32,1,2,4) 174.5484 estimate D2E/DX2 ! ! D8 D(32,1,2,6) 53.0262 estimate D2E/DX2 ! ! D9 D(32,1,2,16) -68.6888 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 113.7358 estimate D2E/DX2 ! ! D11 D(2,1,3,36) -46.6938 estimate D2E/DX2 ! ! D12 D(28,1,3,5) -129.0535 estimate D2E/DX2 ! ! D13 D(28,1,3,36) 70.5169 estimate D2E/DX2 ! ! D14 D(32,1,3,5) -6.057 estimate D2E/DX2 ! ! D15 D(32,1,3,36) -166.4866 estimate D2E/DX2 ! ! D16 D(2,1,28,29) 59.4335 estimate D2E/DX2 ! ! D17 D(2,1,28,30) -61.416 estimate D2E/DX2 ! ! D18 D(2,1,28,31) 179.3043 estimate D2E/DX2 ! ! D19 D(3,1,28,29) -46.0437 estimate D2E/DX2 ! ! D20 D(3,1,28,30) -166.8933 estimate D2E/DX2 ! ! D21 D(3,1,28,31) 73.8271 estimate D2E/DX2 ! ! D22 D(32,1,28,29) -176.7131 estimate D2E/DX2 ! ! D23 D(32,1,28,30) 62.4373 estimate D2E/DX2 ! ! D24 D(32,1,28,31) -56.8423 estimate D2E/DX2 ! ! D25 D(2,1,32,33) 65.143 estimate D2E/DX2 ! ! D26 D(2,1,32,34) -54.6949 estimate D2E/DX2 ! ! D27 D(2,1,32,35) -175.6287 estimate D2E/DX2 ! ! D28 D(3,1,32,33) 175.4599 estimate D2E/DX2 ! ! D29 D(3,1,32,34) 55.622 estimate D2E/DX2 ! ! D30 D(3,1,32,35) -65.3118 estimate D2E/DX2 ! ! D31 D(28,1,32,33) -58.9501 estimate D2E/DX2 ! ! D32 D(28,1,32,34) -178.788 estimate D2E/DX2 ! ! D33 D(28,1,32,35) 60.2782 estimate D2E/DX2 ! ! D34 D(1,2,4,36) -36.3043 estimate D2E/DX2 ! ! D35 D(1,2,4,41) -159.4096 estimate D2E/DX2 ! ! D36 D(1,2,4,42) 81.9365 estimate D2E/DX2 ! ! D37 D(6,2,4,36) 88.0717 estimate D2E/DX2 ! ! D38 D(6,2,4,41) -35.0336 estimate D2E/DX2 ! ! D39 D(6,2,4,42) -153.6875 estimate D2E/DX2 ! ! D40 D(16,2,4,36) -153.0966 estimate D2E/DX2 ! ! D41 D(16,2,4,41) 83.798 estimate D2E/DX2 ! ! D42 D(16,2,4,42) -34.8558 estimate D2E/DX2 ! ! D43 D(1,2,6,9) 75.9614 estimate D2E/DX2 ! ! D44 D(1,2,6,37) -54.5949 estimate D2E/DX2 ! ! D45 D(1,2,6,38) -166.9051 estimate D2E/DX2 ! ! D46 D(4,2,6,9) -40.8024 estimate D2E/DX2 ! ! D47 D(4,2,6,37) -171.3587 estimate D2E/DX2 ! ! D48 D(4,2,6,38) 76.3311 estimate D2E/DX2 ! ! D49 D(16,2,6,9) -161.0413 estimate D2E/DX2 ! ! D50 D(16,2,6,37) 68.4023 estimate D2E/DX2 ! ! D51 D(16,2,6,38) -43.9079 estimate D2E/DX2 ! ! D52 D(1,3,5,7) -148.7718 estimate D2E/DX2 ! ! D53 D(1,3,5,17) 19.8456 estimate D2E/DX2 ! ! D54 D(36,3,5,7) 7.7649 estimate D2E/DX2 ! ! D55 D(36,3,5,17) 176.3823 estimate D2E/DX2 ! ! D56 D(1,3,36,4) 26.1498 estimate D2E/DX2 ! ! D57 D(1,3,36,39) -92.0234 estimate D2E/DX2 ! ! D58 D(1,3,36,40) 147.1343 estimate D2E/DX2 ! ! D59 D(5,3,36,4) -133.3353 estimate D2E/DX2 ! ! D60 D(5,3,36,39) 108.4914 estimate D2E/DX2 ! ! D61 D(5,3,36,40) -12.3508 estimate D2E/DX2 ! ! D62 D(2,4,36,3) 6.9254 estimate D2E/DX2 ! ! D63 D(2,4,36,39) 124.79 estimate D2E/DX2 ! ! D64 D(2,4,36,40) -116.9788 estimate D2E/DX2 ! ! D65 D(41,4,36,3) 130.3172 estimate D2E/DX2 ! ! D66 D(41,4,36,39) -111.8182 estimate D2E/DX2 ! ! D67 D(41,4,36,40) 6.413 estimate D2E/DX2 ! ! D68 D(42,4,36,3) -111.8084 estimate D2E/DX2 ! ! D69 D(42,4,36,39) 6.0562 estimate D2E/DX2 ! ! D70 D(42,4,36,40) 124.2874 estimate D2E/DX2 ! ! D71 D(3,5,7,8) 110.462 estimate D2E/DX2 ! ! D72 D(3,5,7,18) -129.3195 estimate D2E/DX2 ! ! D73 D(3,5,7,19) -14.092 estimate D2E/DX2 ! ! D74 D(17,5,7,8) -58.6802 estimate D2E/DX2 ! ! D75 D(17,5,7,18) 61.5384 estimate D2E/DX2 ! ! D76 D(17,5,7,19) 176.7659 estimate D2E/DX2 ! ! D77 D(2,6,9,10) -120.9874 estimate D2E/DX2 ! ! D78 D(2,6,9,15) 64.1407 estimate D2E/DX2 ! ! D79 D(37,6,9,10) 8.9006 estimate D2E/DX2 ! ! D80 D(37,6,9,15) -165.9713 estimate D2E/DX2 ! ! D81 D(38,6,9,10) 120.3503 estimate D2E/DX2 ! ! D82 D(38,6,9,15) -54.5217 estimate D2E/DX2 ! ! D83 D(5,7,8,10) -39.9398 estimate D2E/DX2 ! ! D84 D(5,7,8,11) -173.7877 estimate D2E/DX2 ! ! D85 D(5,7,8,20) 73.8314 estimate D2E/DX2 ! ! D86 D(18,7,8,10) -158.3221 estimate D2E/DX2 ! ! D87 D(18,7,8,11) 67.83 estimate D2E/DX2 ! ! D88 D(18,7,8,20) -44.551 estimate D2E/DX2 ! ! D89 D(19,7,8,10) 85.7807 estimate D2E/DX2 ! ! D90 D(19,7,8,11) -48.0672 estimate D2E/DX2 ! ! D91 D(19,7,8,20) -160.4481 estimate D2E/DX2 ! ! D92 D(7,8,10,9) -30.8909 estimate D2E/DX2 ! ! D93 D(7,8,10,13) -149.6872 estimate D2E/DX2 ! ! D94 D(7,8,10,21) 96.1815 estimate D2E/DX2 ! ! D95 D(11,8,10,9) 102.4766 estimate D2E/DX2 ! ! D96 D(11,8,10,13) -16.3197 estimate D2E/DX2 ! ! D97 D(11,8,10,21) -130.451 estimate D2E/DX2 ! ! D98 D(20,8,10,9) -142.7025 estimate D2E/DX2 ! ! D99 D(20,8,10,13) 98.5012 estimate D2E/DX2 ! ! D100 D(20,8,10,21) -15.6301 estimate D2E/DX2 ! ! D101 D(7,8,11,12) 100.2063 estimate D2E/DX2 ! ! D102 D(7,8,11,43) -20.8353 estimate D2E/DX2 ! ! D103 D(7,8,11,44) -139.2598 estimate D2E/DX2 ! ! D104 D(10,8,11,12) -34.5479 estimate D2E/DX2 ! ! D105 D(10,8,11,43) -155.5894 estimate D2E/DX2 ! ! D106 D(10,8,11,44) 85.9861 estimate D2E/DX2 ! ! D107 D(20,8,11,12) -149.4367 estimate D2E/DX2 ! ! D108 D(20,8,11,43) 89.5217 estimate D2E/DX2 ! ! D109 D(20,8,11,44) -28.9027 estimate D2E/DX2 ! ! D110 D(6,9,10,8) 124.6292 estimate D2E/DX2 ! ! D111 D(6,9,10,13) -112.4072 estimate D2E/DX2 ! ! D112 D(6,9,10,21) 0.4586 estimate D2E/DX2 ! ! D113 D(15,9,10,8) -60.5056 estimate D2E/DX2 ! ! D114 D(15,9,10,13) 62.458 estimate D2E/DX2 ! ! D115 D(15,9,10,21) 175.3238 estimate D2E/DX2 ! ! D116 D(8,10,13,14) 50.4738 estimate D2E/DX2 ! ! D117 D(8,10,13,24) -72.0893 estimate D2E/DX2 ! ! D118 D(8,10,13,25) 173.4783 estimate D2E/DX2 ! ! D119 D(9,10,13,14) -73.4009 estimate D2E/DX2 ! ! D120 D(9,10,13,24) 164.036 estimate D2E/DX2 ! ! D121 D(9,10,13,25) 49.6037 estimate D2E/DX2 ! ! D122 D(21,10,13,14) 167.1023 estimate D2E/DX2 ! ! D123 D(21,10,13,24) 44.5392 estimate D2E/DX2 ! ! D124 D(21,10,13,25) -69.8931 estimate D2E/DX2 ! ! D125 D(8,10,21,51) -58.3054 estimate D2E/DX2 ! ! D126 D(8,10,21,52) 179.1702 estimate D2E/DX2 ! ! D127 D(8,10,21,53) 60.2584 estimate D2E/DX2 ! ! D128 D(9,10,21,51) 68.8295 estimate D2E/DX2 ! ! D129 D(9,10,21,52) -53.6949 estimate D2E/DX2 ! ! D130 D(9,10,21,53) -172.6066 estimate D2E/DX2 ! ! D131 D(13,10,21,51) -177.7958 estimate D2E/DX2 ! ! D132 D(13,10,21,52) 59.6798 estimate D2E/DX2 ! ! D133 D(13,10,21,53) -59.2319 estimate D2E/DX2 ! ! D134 D(8,11,12,14) 57.264 estimate D2E/DX2 ! ! D135 D(8,11,12,22) -64.0838 estimate D2E/DX2 ! ! D136 D(8,11,12,23) -179.5459 estimate D2E/DX2 ! ! D137 D(43,11,12,14) -176.7136 estimate D2E/DX2 ! ! D138 D(43,11,12,22) 61.9386 estimate D2E/DX2 ! ! D139 D(43,11,12,23) -53.5234 estimate D2E/DX2 ! ! D140 D(44,11,12,14) -63.4359 estimate D2E/DX2 ! ! D141 D(44,11,12,22) 175.2163 estimate D2E/DX2 ! ! D142 D(44,11,12,23) 59.7542 estimate D2E/DX2 ! ! D143 D(8,11,43,45) -142.2734 estimate D2E/DX2 ! ! D144 D(12,11,43,45) 93.5166 estimate D2E/DX2 ! ! D145 D(44,11,43,45) -21.9301 estimate D2E/DX2 ! ! D146 D(8,11,44,46) 121.3814 estimate D2E/DX2 ! ! D147 D(12,11,44,46) -116.1963 estimate D2E/DX2 ! ! D148 D(43,11,44,46) -2.6653 estimate D2E/DX2 ! ! D149 D(11,12,14,13) -24.2625 estimate D2E/DX2 ! ! D150 D(11,12,14,26) 97.8381 estimate D2E/DX2 ! ! D151 D(11,12,14,27) -147.9342 estimate D2E/DX2 ! ! D152 D(22,12,14,13) 97.5288 estimate D2E/DX2 ! ! D153 D(22,12,14,26) -140.3707 estimate D2E/DX2 ! ! D154 D(22,12,14,27) -26.1429 estimate D2E/DX2 ! ! D155 D(23,12,14,13) -149.55 estimate D2E/DX2 ! ! D156 D(23,12,14,26) -27.4494 estimate D2E/DX2 ! ! D157 D(23,12,14,27) 86.7783 estimate D2E/DX2 ! ! D158 D(10,13,14,12) -30.2035 estimate D2E/DX2 ! ! D159 D(10,13,14,26) -152.958 estimate D2E/DX2 ! ! D160 D(10,13,14,27) 92.889 estimate D2E/DX2 ! ! D161 D(24,13,14,12) 93.2859 estimate D2E/DX2 ! ! D162 D(24,13,14,26) -29.4686 estimate D2E/DX2 ! ! D163 D(24,13,14,27) -143.6215 estimate D2E/DX2 ! ! D164 D(25,13,14,12) -154.1883 estimate D2E/DX2 ! ! D165 D(25,13,14,26) 83.0572 estimate D2E/DX2 ! ! D166 D(25,13,14,27) -31.0958 estimate D2E/DX2 ! ! D167 D(11,43,45,46) 45.2749 estimate D2E/DX2 ! ! D168 D(11,43,45,47) -76.1695 estimate D2E/DX2 ! ! D169 D(11,43,45,48) 165.3545 estimate D2E/DX2 ! ! D170 D(11,44,46,45) 33.0278 estimate D2E/DX2 ! ! D171 D(11,44,46,49) 154.0219 estimate D2E/DX2 ! ! D172 D(11,44,46,50) -88.5252 estimate D2E/DX2 ! ! D173 D(43,45,46,44) -51.7365 estimate D2E/DX2 ! ! D174 D(43,45,46,49) -171.9242 estimate D2E/DX2 ! ! D175 D(43,45,46,50) 68.2283 estimate D2E/DX2 ! ! D176 D(47,45,46,44) 68.316 estimate D2E/DX2 ! ! D177 D(47,45,46,49) -51.8716 estimate D2E/DX2 ! ! D178 D(47,45,46,50) -171.7192 estimate D2E/DX2 ! ! D179 D(48,45,46,44) -171.002 estimate D2E/DX2 ! ! D180 D(48,45,46,49) 68.8104 estimate D2E/DX2 ! ! D181 D(48,45,46,50) -51.0372 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 318 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.757833 -0.592687 0.605151 2 6 0 -3.695440 0.553447 -0.458347 3 6 0 -2.495271 -1.291255 0.124493 4 6 0 -3.492998 -0.217065 -1.776461 5 6 0 -1.377110 -1.368925 0.868343 6 6 0 -2.561770 1.624562 -0.239703 7 6 0 0.014811 -1.405809 0.304673 8 6 0 0.858784 -0.109334 0.579017 9 6 0 -1.098237 1.253693 -0.595408 10 6 0 0.063330 1.285492 0.452536 11 6 0 2.258120 -0.119062 -0.159725 12 6 0 2.234226 0.720468 -1.445243 13 6 0 0.986197 2.450875 -0.010304 14 6 0 1.832437 2.180226 -1.250273 15 8 0 -0.822145 1.012169 -1.778231 16 1 0 -4.652826 1.089265 -0.484630 17 1 0 -1.429782 -1.223609 1.944875 18 1 0 0.508468 -2.264014 0.778562 19 1 0 0.006584 -1.610188 -0.767781 20 1 0 1.096075 -0.213714 1.650100 21 6 0 -0.392236 1.708818 1.867471 22 1 0 1.530631 0.264922 -2.154729 23 1 0 3.205173 0.705161 -1.960120 24 1 0 1.663281 2.733326 0.806016 25 1 0 0.386866 3.353574 -0.196136 26 1 0 2.733564 2.804883 -1.196174 27 1 0 1.302609 2.524720 -2.147060 28 6 0 -4.994108 -1.510563 0.440797 29 1 0 -5.055749 -2.012574 -0.528885 30 1 0 -5.919399 -0.936428 0.564624 31 1 0 -4.988314 -2.303793 1.198355 32 6 0 -3.825482 -0.065017 2.046250 33 1 0 -4.762677 0.479847 2.211588 34 1 0 -3.021629 0.618798 2.304051 35 1 0 -3.790158 -0.888581 2.769067 36 6 0 -2.584264 -1.392275 -1.394538 37 1 0 -2.635536 2.048147 0.760349 38 1 0 -2.789645 2.470881 -0.904040 39 1 0 -3.044045 -2.344040 -1.682873 40 1 0 -1.631246 -1.330551 -1.919550 41 1 0 -3.075286 0.399595 -2.577907 42 1 0 -4.450766 -0.592658 -2.156488 43 16 0 2.871014 -1.809366 -0.658484 44 16 0 3.566850 0.575052 0.993129 45 6 0 4.618135 -1.536213 -0.309678 46 6 0 4.675936 -0.855638 1.036080 47 1 0 5.065774 -0.924574 -1.100294 48 1 0 5.145698 -2.494408 -0.288088 49 1 0 5.693750 -0.524094 1.262038 50 1 0 4.361359 -1.528134 1.842227 51 1 0 -1.023596 0.961279 2.341111 52 1 0 -0.930439 2.662501 1.858901 53 1 0 0.469266 1.843689 2.533627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4797326 0.1496794 0.1410025 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2523.0572044230 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2522.9777765183 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.50D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 26748588. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2980. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1425 1299. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2115 283. Error on total polarization charges = 0.01161 SCF Done: E(RB3LYP) = -1651.86717732 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87396 -88.87088 -19.13715 -10.27882 -10.25539 Alpha occ. eigenvalues -- -10.22141 -10.21988 -10.21310 -10.20951 -10.19866 Alpha occ. eigenvalues -- -10.19531 -10.19087 -10.18568 -10.18362 -10.18353 Alpha occ. eigenvalues -- -10.17805 -10.17764 -10.17601 -10.17385 -10.17231 Alpha occ. eigenvalues -- -10.17190 -10.17186 -10.16995 -7.93559 -7.93247 Alpha occ. eigenvalues -- -5.90068 -5.89757 -5.89716 -5.89405 -5.89005 Alpha occ. eigenvalues -- -5.88697 -1.02967 -0.86642 -0.86013 -0.82762 Alpha occ. eigenvalues -- -0.78575 -0.77748 -0.75906 -0.75210 -0.73379 Alpha occ. eigenvalues -- -0.72720 -0.69954 -0.67635 -0.67067 -0.65506 Alpha occ. eigenvalues -- -0.64529 -0.61537 -0.59820 -0.58768 -0.58084 Alpha occ. eigenvalues -- -0.55130 -0.52350 -0.50302 -0.49417 -0.48277 Alpha occ. eigenvalues -- -0.47698 -0.47109 -0.46679 -0.46248 -0.45557 Alpha occ. eigenvalues -- -0.44933 -0.44311 -0.43433 -0.42285 -0.41627 Alpha occ. eigenvalues -- -0.41151 -0.40352 -0.39907 -0.39506 -0.39025 Alpha occ. eigenvalues -- -0.38521 -0.38026 -0.37562 -0.37348 -0.36862 Alpha occ. eigenvalues -- -0.36495 -0.35907 -0.35632 -0.35125 -0.34685 Alpha occ. eigenvalues -- -0.33650 -0.33374 -0.33034 -0.32463 -0.32172 Alpha occ. eigenvalues -- -0.31742 -0.30755 -0.30154 -0.29663 -0.29085 Alpha occ. eigenvalues -- -0.28795 -0.23979 -0.23399 -0.22594 -0.21988 Alpha virt. eigenvalues -- -0.02405 0.00742 0.01421 0.04520 0.06505 Alpha virt. eigenvalues -- 0.06788 0.08051 0.09402 0.10444 0.10817 Alpha virt. eigenvalues -- 0.11381 0.11986 0.12123 0.12375 0.12729 Alpha virt. eigenvalues -- 0.13172 0.14072 0.14615 0.14964 0.15247 Alpha virt. eigenvalues -- 0.15584 0.16214 0.16511 0.16988 0.17209 Alpha virt. eigenvalues -- 0.17353 0.18164 0.18569 0.18761 0.19691 Alpha virt. eigenvalues -- 0.19730 0.20345 0.20759 0.21494 0.21630 Alpha virt. eigenvalues -- 0.22164 0.22390 0.22847 0.23094 0.23886 Alpha virt. eigenvalues -- 0.24241 0.24520 0.25102 0.25673 0.26384 Alpha virt. eigenvalues -- 0.26565 0.27101 0.28574 0.29002 0.29639 Alpha virt. eigenvalues -- 0.31720 0.32037 0.32475 0.33379 0.34148 Alpha virt. eigenvalues -- 0.35630 0.35808 0.38020 0.38845 0.39737 Alpha virt. eigenvalues -- 0.40588 0.42336 0.42535 0.44614 0.45585 Alpha virt. eigenvalues -- 0.46006 0.47419 0.49176 0.49630 0.50937 Alpha virt. eigenvalues -- 0.51938 0.52093 0.53016 0.54443 0.54855 Alpha virt. eigenvalues -- 0.55674 0.56202 0.56754 0.57075 0.57690 Alpha virt. eigenvalues -- 0.58890 0.59220 0.60005 0.60637 0.61310 Alpha virt. eigenvalues -- 0.61828 0.63256 0.63786 0.64484 0.65250 Alpha virt. eigenvalues -- 0.66131 0.66489 0.66831 0.67226 0.68578 Alpha virt. eigenvalues -- 0.68922 0.69759 0.71027 0.71282 0.72051 Alpha virt. eigenvalues -- 0.72827 0.72962 0.73255 0.73931 0.75107 Alpha virt. eigenvalues -- 0.75845 0.76546 0.78894 0.79725 0.79987 Alpha virt. eigenvalues -- 0.80876 0.81775 0.82449 0.82573 0.82681 Alpha virt. eigenvalues -- 0.83222 0.83744 0.84258 0.84757 0.85348 Alpha virt. eigenvalues -- 0.85729 0.86834 0.87228 0.87507 0.87851 Alpha virt. eigenvalues -- 0.88261 0.88450 0.89024 0.89258 0.89564 Alpha virt. eigenvalues -- 0.90368 0.90733 0.91342 0.91705 0.92124 Alpha virt. eigenvalues -- 0.92635 0.92785 0.93456 0.94290 0.94510 Alpha virt. eigenvalues -- 0.95478 0.95934 0.96019 0.96553 0.96902 Alpha virt. eigenvalues -- 0.97122 0.97953 0.98727 0.99290 0.99679 Alpha virt. eigenvalues -- 1.00269 1.00928 1.01317 1.03341 1.04710 Alpha virt. eigenvalues -- 1.04938 1.06434 1.06769 1.07438 1.08717 Alpha virt. eigenvalues -- 1.09597 1.12283 1.12789 1.14040 1.15930 Alpha virt. eigenvalues -- 1.17069 1.18595 1.19792 1.20923 1.22589 Alpha virt. eigenvalues -- 1.24081 1.28329 1.29253 1.30450 1.32067 Alpha virt. eigenvalues -- 1.34572 1.35913 1.37226 1.38236 1.40519 Alpha virt. eigenvalues -- 1.43634 1.44347 1.45067 1.45357 1.46600 Alpha virt. eigenvalues -- 1.46895 1.49229 1.49732 1.50979 1.53902 Alpha virt. eigenvalues -- 1.54402 1.55696 1.56935 1.59614 1.61748 Alpha virt. eigenvalues -- 1.62512 1.63159 1.63868 1.65237 1.66320 Alpha virt. eigenvalues -- 1.67614 1.70219 1.70839 1.71379 1.73247 Alpha virt. eigenvalues -- 1.73381 1.74106 1.75118 1.76374 1.77869 Alpha virt. eigenvalues -- 1.78179 1.79731 1.80362 1.81372 1.81926 Alpha virt. eigenvalues -- 1.82389 1.83330 1.83855 1.85026 1.86208 Alpha virt. eigenvalues -- 1.86506 1.87244 1.87850 1.89157 1.90240 Alpha virt. eigenvalues -- 1.90382 1.91198 1.92102 1.92416 1.94303 Alpha virt. eigenvalues -- 1.95492 1.95847 1.97213 1.97849 1.98269 Alpha virt. eigenvalues -- 1.98689 1.99792 2.00950 2.01225 2.03212 Alpha virt. eigenvalues -- 2.04285 2.04808 2.05720 2.06013 2.06671 Alpha virt. eigenvalues -- 2.07193 2.08451 2.08770 2.09617 2.09914 Alpha virt. eigenvalues -- 2.10222 2.10870 2.11826 2.12314 2.12975 Alpha virt. eigenvalues -- 2.13224 2.14074 2.14599 2.14860 2.16317 Alpha virt. eigenvalues -- 2.17269 2.18280 2.19458 2.20467 2.21034 Alpha virt. eigenvalues -- 2.21299 2.22393 2.24365 2.25620 2.26882 Alpha virt. eigenvalues -- 2.27512 2.27957 2.28491 2.29219 2.30197 Alpha virt. eigenvalues -- 2.31127 2.31612 2.32760 2.32846 2.34365 Alpha virt. eigenvalues -- 2.36313 2.36773 2.37466 2.39011 2.39804 Alpha virt. eigenvalues -- 2.40039 2.40574 2.41392 2.43430 2.44317 Alpha virt. eigenvalues -- 2.45141 2.45585 2.46807 2.48088 2.49364 Alpha virt. eigenvalues -- 2.50569 2.51206 2.51652 2.52457 2.52627 Alpha virt. eigenvalues -- 2.54267 2.54798 2.56195 2.57474 2.58272 Alpha virt. eigenvalues -- 2.59764 2.60631 2.61426 2.62778 2.63343 Alpha virt. eigenvalues -- 2.64244 2.65286 2.66441 2.67130 2.68225 Alpha virt. eigenvalues -- 2.68729 2.69702 2.70014 2.72108 2.72394 Alpha virt. eigenvalues -- 2.73206 2.73837 2.75487 2.75925 2.76947 Alpha virt. eigenvalues -- 2.78687 2.79189 2.79598 2.80279 2.80459 Alpha virt. eigenvalues -- 2.81224 2.82078 2.82945 2.83588 2.84329 Alpha virt. eigenvalues -- 2.84986 2.86906 2.87415 2.88546 2.88823 Alpha virt. eigenvalues -- 2.89487 2.89814 2.90953 2.92687 2.92831 Alpha virt. eigenvalues -- 2.95464 2.96382 2.98665 3.00984 3.01520 Alpha virt. eigenvalues -- 3.03608 3.04349 3.06553 3.08116 3.12133 Alpha virt. eigenvalues -- 3.20289 3.23163 3.23486 3.25253 3.25605 Alpha virt. eigenvalues -- 3.28235 3.30307 3.30788 3.32915 3.35131 Alpha virt. eigenvalues -- 3.37013 3.37268 3.39968 3.42888 3.43096 Alpha virt. eigenvalues -- 3.43547 3.44767 3.45336 3.46061 3.46740 Alpha virt. eigenvalues -- 3.47724 3.48424 3.50062 3.51811 3.51967 Alpha virt. eigenvalues -- 3.53431 3.54768 3.55396 3.56711 3.58058 Alpha virt. eigenvalues -- 3.94602 4.01640 4.12805 4.20634 4.27456 Alpha virt. eigenvalues -- 4.35009 4.36559 4.42547 4.45961 4.48454 Alpha virt. eigenvalues -- 4.53779 4.55967 4.58501 4.59576 4.62575 Alpha virt. eigenvalues -- 4.64299 4.67245 4.70675 4.80185 4.83609 Alpha virt. eigenvalues -- 4.85613 4.89382 4.94102 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.015596 2 C -0.065063 3 C 0.107793 4 C -0.192089 5 C -0.167100 6 C -0.237925 7 C -0.232142 8 C -0.015766 9 C 0.442322 10 C -0.018080 11 C -0.319022 12 C -0.138549 13 C -0.199391 14 C -0.183970 15 O -0.499964 16 H 0.088990 17 H 0.087585 18 H 0.120638 19 H 0.115883 20 H 0.122291 21 C -0.340295 22 H 0.125935 23 H 0.102658 24 H 0.115599 25 H 0.103080 26 H 0.098195 27 H 0.105069 28 C -0.315689 29 H 0.105325 30 H 0.100482 31 H 0.107563 32 C -0.329576 33 H 0.104720 34 H 0.103985 35 H 0.105263 36 C -0.227543 37 H 0.108374 38 H 0.128735 39 H 0.105748 40 H 0.121294 41 H 0.108025 42 H 0.092928 43 S 0.088368 44 S 0.066095 45 C -0.334301 46 C -0.335042 47 H 0.154179 48 H 0.157717 49 H 0.152912 50 H 0.152943 51 H 0.112865 52 H 0.108863 53 H 0.113485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015596 2 C 0.023927 3 C 0.107793 4 C 0.008864 5 C -0.079515 6 C -0.000815 7 C 0.004380 8 C 0.106525 9 C 0.442322 10 C -0.018080 11 C -0.319022 12 C 0.090043 13 C 0.019289 14 C 0.019295 15 O -0.499964 21 C -0.005081 28 C -0.002319 32 C -0.015607 36 C -0.000501 43 S 0.088368 44 S 0.066095 45 C -0.022405 46 C -0.029186 Electronic spatial extent (au): = 8416.0181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3643 Y= 0.4930 Z= 2.2291 Tot= 2.3119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.7168 YY= -154.2761 ZZ= -159.4084 XY= -8.0037 XZ= -1.0870 YZ= -0.3530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.7503 YY= -4.8090 ZZ= -9.9413 XY= -8.0037 XZ= -1.0870 YZ= -0.3530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 76.8282 YYY= 19.6780 ZZZ= 5.0727 XYY= -1.8445 XXY= -36.8096 XXZ= 1.0313 XZZ= 2.2582 YZZ= -5.1541 YYZ= -1.0199 XYZ= -12.0091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7480.3364 YYYY= -1915.1344 ZZZZ= -1403.4156 XXXY= -269.2287 XXXZ= 47.6028 YYYX= -46.9824 YYYZ= -8.1680 ZZZX= 2.7132 ZZZY= -12.3202 XXYY= -1641.9242 XXZZ= -1582.7875 YYZZ= -551.5942 XXYZ= -21.8048 YYXZ= 11.7840 ZZXY= 4.4492 N-N= 2.522977776518D+03 E-N=-8.921101590102D+03 KE= 1.640872384812D+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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001865319 -0.005382220 -0.000474789 2 6 0.002843762 0.003156219 0.011039839 3 6 0.004658441 0.003240868 -0.015608900 4 6 0.000528591 0.002950184 0.014646817 5 6 0.006529725 0.011063717 0.008596041 6 6 0.005067488 0.000401939 0.000615689 7 6 -0.009461286 0.000604483 0.000218184 8 6 -0.005536295 -0.010725135 -0.006482010 9 6 -0.015668090 0.005522150 0.005624037 10 6 0.005087868 -0.001719089 -0.003201884 11 6 0.003266463 0.006122155 0.004869710 12 6 -0.002366611 0.008570465 0.009838413 13 6 0.002646650 0.006807546 -0.000907994 14 6 0.007438155 0.010480693 0.005134880 15 8 0.010270390 -0.016154640 -0.010814732 16 1 0.003522995 -0.000081392 -0.002530260 17 1 0.001460495 -0.001343379 0.001708072 18 1 0.002921577 0.008225403 -0.003815500 19 1 -0.000002815 -0.001474065 0.002480953 20 1 0.004257971 0.005630407 0.004088474 21 6 -0.001645791 -0.004405211 -0.001489993 22 1 0.000170564 -0.006359147 -0.003173676 23 1 -0.002827961 -0.005545793 -0.004069915 24 1 -0.003702143 -0.005001557 -0.000024822 25 1 -0.001468347 -0.004161719 -0.000781099 26 1 0.000080449 -0.002086570 -0.000824065 27 1 -0.002824953 -0.001712866 -0.001210581 28 6 -0.000230029 0.000328241 0.008305490 29 1 0.001314487 0.001343554 -0.000793014 30 1 0.000158578 -0.000624252 -0.000031612 31 1 0.002525342 0.001609069 -0.001255558 32 6 -0.002401754 0.000609055 -0.005258737 33 1 -0.002409059 0.000917370 0.001301117 34 1 0.000399554 0.002936771 -0.001815754 35 1 0.000002077 0.000290030 0.000824184 36 6 -0.004775375 -0.000936167 -0.003297344 37 1 -0.002466449 -0.001896142 -0.001972834 38 1 -0.004488892 0.000363453 0.001273207 39 1 -0.001468040 -0.000239737 -0.001460571 40 1 0.000065616 -0.002044639 -0.004528796 41 1 0.001022064 -0.001714989 -0.003839429 42 1 0.003162176 -0.001542584 -0.000926122 43 16 -0.012359935 -0.013090972 0.008887443 44 16 0.013512901 0.000761293 -0.001311230 45 6 0.000282214 0.007624424 -0.002228184 46 6 -0.002076571 -0.002619302 -0.012572073 47 1 0.001826114 -0.000566834 -0.002068597 48 1 -0.001982513 -0.002454523 0.002760259 49 1 0.003841645 0.000706099 0.000840961 50 1 -0.002328952 0.002203465 0.000989718 51 1 -0.001003378 -0.002555077 0.002210921 52 1 -0.001149941 0.000793759 0.000475179 53 1 -0.002353855 0.003175187 0.002040487 ------------------------------------------------------------------- Cartesian Forces: Max 0.016154640 RMS 0.005086558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021916855 RMS 0.003062198 Search for a local minimum. Step number 1 out of a maximum of 318 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 0.00238 0.00269 0.00288 Eigenvalues --- 0.00349 0.00366 0.00442 0.00514 0.00574 Eigenvalues --- 0.00916 0.00945 0.01180 0.01408 0.01597 Eigenvalues --- 0.01756 0.02090 0.02254 0.02654 0.02931 Eigenvalues --- 0.03204 0.03332 0.03586 0.03729 0.03862 Eigenvalues --- 0.04142 0.04205 0.04341 0.04447 0.04660 Eigenvalues --- 0.04712 0.04767 0.04892 0.04951 0.05010 Eigenvalues --- 0.05055 0.05091 0.05120 0.05137 0.05144 Eigenvalues --- 0.05405 0.05411 0.05417 0.05466 0.05485 Eigenvalues --- 0.05569 0.05876 0.05891 0.06085 0.06447 Eigenvalues --- 0.06500 0.06992 0.07167 0.07323 0.07718 Eigenvalues --- 0.07900 0.07908 0.08466 0.08756 0.08776 Eigenvalues --- 0.08831 0.08947 0.09547 0.09651 0.09856 Eigenvalues --- 0.09888 0.10247 0.10418 0.10483 0.10800 Eigenvalues --- 0.11003 0.11109 0.11597 0.12191 0.12319 Eigenvalues --- 0.12841 0.13942 0.14460 0.15743 0.15887 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17479 Eigenvalues --- 0.18691 0.19107 0.19884 0.20146 0.20680 Eigenvalues --- 0.20795 0.21461 0.21529 0.22957 0.24055 Eigenvalues --- 0.24480 0.24843 0.24898 0.25302 0.25547 Eigenvalues --- 0.25763 0.25814 0.26030 0.26450 0.26926 Eigenvalues --- 0.27319 0.27592 0.27778 0.28031 0.28547 Eigenvalues --- 0.28862 0.28928 0.29379 0.29557 0.30121 Eigenvalues --- 0.31573 0.33461 0.33706 0.33753 0.33779 Eigenvalues --- 0.33887 0.33927 0.33946 0.33955 0.33967 Eigenvalues --- 0.33979 0.34005 0.34030 0.34047 0.34060 Eigenvalues --- 0.34090 0.34133 0.34135 0.34171 0.34214 Eigenvalues --- 0.34230 0.34342 0.34350 0.34350 0.34393 Eigenvalues --- 0.34607 0.34834 0.34979 0.35095 0.35151 Eigenvalues --- 0.35233 0.53742 0.87675 RFO step: Lambda=-2.08221422D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07067178 RMS(Int)= 0.00159770 Iteration 2 RMS(Cart)= 0.00274554 RMS(Int)= 0.00030059 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00030058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95701 0.00017 0.00000 0.00207 0.00203 2.95904 R2 2.87406 0.00314 0.00000 0.00995 0.00970 2.88376 R3 2.92626 0.00005 0.00000 0.00017 0.00017 2.92643 R4 2.90292 -0.00293 0.00000 -0.00947 -0.00947 2.89344 R5 2.91048 0.00127 0.00000 0.00926 0.00932 2.91980 R6 2.97612 -0.00861 0.00000 -0.03200 -0.03183 2.94429 R7 2.07387 0.00001 0.00000 0.00004 0.00004 2.07391 R8 2.54211 -0.00538 0.00000 -0.00720 -0.00754 2.53457 R9 2.88181 -0.00197 0.00000 -0.00943 -0.00954 2.87226 R10 2.89861 0.01208 0.00000 0.04147 0.04136 2.93997 R11 2.06756 -0.00226 0.00000 -0.00621 -0.00621 2.06135 R12 2.07251 -0.00128 0.00000 -0.00353 -0.00353 2.06898 R13 2.83870 -0.00109 0.00000 -0.00141 -0.00166 2.83704 R14 2.05521 0.00054 0.00000 0.00146 0.00146 2.05668 R15 2.93121 -0.00398 0.00000 -0.01641 -0.01612 2.91509 R16 2.05709 0.00051 0.00000 0.00138 0.00138 2.05847 R17 2.07829 -0.00159 0.00000 -0.00444 -0.00444 2.07385 R18 2.96898 -0.00641 0.00000 -0.02282 -0.02290 2.94607 R19 2.07421 -0.00095 0.00000 -0.00265 -0.00265 2.07157 R20 2.06318 0.00058 0.00000 0.00157 0.00157 2.06475 R21 3.04374 -0.00718 0.00000 -0.03453 -0.03410 3.00964 R22 2.99029 -0.00666 0.00000 -0.02489 -0.02486 2.96544 R23 2.08249 -0.00577 0.00000 -0.01624 -0.01624 2.06625 R24 2.95694 -0.00467 0.00000 -0.02038 -0.02007 2.93688 R25 2.34023 -0.02192 0.00000 -0.02442 -0.02442 2.31582 R26 2.94217 0.00129 0.00000 0.00251 0.00260 2.94477 R27 2.92070 -0.00212 0.00000 -0.00703 -0.00703 2.91368 R28 2.90179 -0.00046 0.00000 -0.00317 -0.00327 2.89852 R29 3.52601 0.00592 0.00000 0.01836 0.01839 3.54440 R30 3.54727 0.00895 0.00000 0.03521 0.03524 3.58251 R31 2.88475 0.00588 0.00000 0.02096 0.02080 2.90555 R32 2.07521 -0.00232 0.00000 -0.00646 -0.00646 2.06874 R33 2.07704 -0.00294 0.00000 -0.00820 -0.00820 2.06884 R34 2.88262 0.00697 0.00000 0.02432 0.02428 2.90690 R35 2.07406 -0.00122 0.00000 -0.00339 -0.00339 2.07067 R36 2.07749 -0.00154 0.00000 -0.00431 -0.00431 2.07318 R37 2.07453 -0.00085 0.00000 -0.00235 -0.00235 2.07218 R38 2.07321 -0.00201 0.00000 -0.00558 -0.00558 2.06763 R39 2.05430 0.00286 0.00000 0.00768 0.00768 2.06198 R40 2.06944 -0.00083 0.00000 -0.00229 -0.00229 2.06715 R41 2.07366 -0.00215 0.00000 -0.00597 -0.00597 2.06769 R42 2.06672 -0.00070 0.00000 -0.00193 -0.00193 2.06480 R43 2.07106 0.00038 0.00000 0.00105 0.00105 2.07212 R44 2.07280 -0.00165 0.00000 -0.00458 -0.00458 2.06822 R45 2.07229 -0.00109 0.00000 -0.00303 -0.00303 2.06926 R46 2.05298 0.00279 0.00000 0.00748 0.00748 2.06046 R47 2.07179 -0.00064 0.00000 -0.00177 -0.00177 2.07002 R48 2.07043 0.00082 0.00000 0.00226 0.00226 2.07269 R49 2.05945 -0.00036 0.00000 -0.00099 -0.00099 2.05846 R50 3.40608 0.01018 0.00000 0.03668 0.03658 3.44265 R51 3.42181 0.00652 0.00000 0.02834 0.02832 3.45012 R52 2.85192 0.00615 0.00000 0.02265 0.02274 2.87465 R53 2.06971 -0.00047 0.00000 -0.00128 -0.00128 2.06843 R54 2.06744 0.00018 0.00000 0.00050 0.00050 2.06793 R55 2.06744 0.00079 0.00000 0.00217 0.00217 2.06961 R56 2.07102 -0.00143 0.00000 -0.00394 -0.00394 2.06709 A1 1.65945 0.00240 0.00000 0.00848 0.00876 1.66821 A2 1.97562 -0.00516 0.00000 -0.03793 -0.03788 1.93774 A3 1.96898 0.00151 0.00000 0.01636 0.01642 1.98540 A4 1.93581 0.00270 0.00000 0.03113 0.03142 1.96723 A5 2.08382 -0.00613 0.00000 -0.04821 -0.04823 2.03559 A6 1.84213 0.00383 0.00000 0.02435 0.02466 1.86679 A7 1.79309 0.00071 0.00000 -0.00398 -0.00425 1.78884 A8 2.01806 -0.00596 0.00000 -0.04021 -0.04030 1.97776 A9 1.91677 0.00268 0.00000 0.02244 0.02220 1.93897 A10 1.94384 0.00245 0.00000 0.00342 0.00307 1.94691 A11 1.91604 0.00077 0.00000 0.02628 0.02611 1.94215 A12 1.87469 -0.00034 0.00000 -0.00418 -0.00420 1.87049 A13 2.14336 0.00300 0.00000 0.01379 0.01423 2.15759 A14 1.87212 -0.00172 0.00000 -0.00985 -0.01016 1.86196 A15 2.20866 -0.00090 0.00000 0.00392 0.00352 2.21218 A16 1.82149 -0.00303 0.00000 -0.00849 -0.00842 1.81308 A17 1.97699 0.00041 0.00000 -0.01367 -0.01393 1.96307 A18 1.93167 -0.00128 0.00000 -0.01341 -0.01336 1.91831 A19 1.96929 -0.00035 0.00000 -0.00954 -0.00985 1.95944 A20 1.91906 0.00364 0.00000 0.02803 0.02797 1.94703 A21 1.84690 0.00073 0.00000 0.01759 0.01751 1.86441 A22 2.17017 0.00397 0.00000 0.02600 0.02514 2.19531 A23 2.09367 -0.00450 0.00000 -0.02447 -0.02423 2.06944 A24 2.00378 0.00077 0.00000 0.00278 0.00307 2.00685 A25 2.07686 -0.00023 0.00000 -0.02329 -0.02219 2.05467 A26 1.92134 -0.00004 0.00000 0.00234 0.00188 1.92322 A27 1.86540 -0.00245 0.00000 -0.01476 -0.01518 1.85022 A28 1.94728 -0.00079 0.00000 -0.00162 -0.00235 1.94493 A29 1.81416 0.00151 0.00000 0.01239 0.01185 1.82601 A30 1.81467 0.00243 0.00000 0.03315 0.03329 1.84795 A31 1.99541 -0.00855 0.00000 -0.05021 -0.04978 1.94563 A32 1.84828 0.01045 0.00000 0.08071 0.08017 1.92844 A33 1.94572 -0.00075 0.00000 -0.01502 -0.01564 1.93008 A34 1.90521 -0.00514 0.00000 -0.03810 -0.03718 1.86803 A35 1.90715 0.00516 0.00000 0.02103 0.02034 1.92749 A36 1.85576 -0.00076 0.00000 0.00571 0.00563 1.86139 A37 2.02150 0.00185 0.00000 -0.01459 -0.01400 2.00750 A38 1.96974 -0.00672 0.00000 -0.02313 -0.02368 1.94605 A39 1.77953 0.00505 0.00000 0.05918 0.05926 1.83880 A40 1.98821 0.00362 0.00000 0.00593 0.00504 1.99324 A41 1.83868 -0.00410 0.00000 -0.02344 -0.02346 1.81522 A42 1.83667 0.00058 0.00000 0.00521 0.00563 1.84230 A43 2.14358 0.00232 0.00000 0.01056 0.00902 2.15260 A44 2.06691 0.00069 0.00000 -0.00088 -0.00159 2.06532 A45 2.06932 -0.00321 0.00000 -0.01587 -0.01648 2.05285 A46 1.98406 0.00309 0.00000 -0.00199 -0.00156 1.98250 A47 1.95931 -0.00247 0.00000 -0.01478 -0.01514 1.94417 A48 1.88691 -0.00203 0.00000 -0.00886 -0.00888 1.87803 A49 1.82982 -0.00184 0.00000 -0.01000 -0.01033 1.81949 A50 1.98218 -0.00131 0.00000 -0.00213 -0.00243 1.97974 A51 1.81507 0.00463 0.00000 0.04118 0.04140 1.85647 A52 1.95380 0.00048 0.00000 -0.01058 -0.01074 1.94306 A53 2.00516 -0.00790 0.00000 -0.05708 -0.05687 1.94829 A54 1.90450 0.00172 0.00000 0.01304 0.01339 1.91789 A55 1.85106 0.00426 0.00000 0.03696 0.03656 1.88762 A56 1.89952 -0.00194 0.00000 0.00111 0.00079 1.90031 A57 1.84433 0.00367 0.00000 0.02030 0.01999 1.86431 A58 2.00422 -0.00114 0.00000 -0.01808 -0.01836 1.98586 A59 1.90080 -0.00234 0.00000 -0.02625 -0.02606 1.87474 A60 1.95067 -0.00453 0.00000 -0.03685 -0.03644 1.91424 A61 1.88658 0.00202 0.00000 0.02393 0.02338 1.90996 A62 1.88142 0.00444 0.00000 0.03388 0.03333 1.91476 A63 1.83130 0.00205 0.00000 0.02977 0.02843 1.85973 A64 2.02381 0.00171 0.00000 0.00046 0.00061 2.02442 A65 1.91473 -0.00408 0.00000 -0.03198 -0.03212 1.88261 A66 1.91954 -0.00331 0.00000 -0.02707 -0.02708 1.89247 A67 1.88390 0.00288 0.00000 0.03066 0.03054 1.91444 A68 1.88674 0.00172 0.00000 0.01919 0.01904 1.90578 A69 1.82423 0.00120 0.00000 0.01138 0.01034 1.83457 A70 2.00369 -0.00499 0.00000 -0.02530 -0.02583 1.97786 A71 1.91172 0.00163 0.00000 0.00630 0.00641 1.91814 A72 1.89967 0.00062 0.00000 -0.00296 -0.00292 1.89675 A73 1.89058 0.00108 0.00000 0.00000 0.00000 1.89058 A74 1.91860 0.00177 0.00000 0.00859 0.00865 1.92724 A75 1.83178 0.00037 0.00000 0.01728 0.01716 1.84894 A76 1.96244 0.00064 0.00000 0.00485 0.00488 1.96732 A77 1.95651 -0.00091 0.00000 -0.00654 -0.00662 1.94989 A78 1.93694 -0.00506 0.00000 -0.02779 -0.02785 1.90908 A79 1.89318 0.00010 0.00000 0.00016 0.00018 1.89336 A80 1.85041 0.00284 0.00000 0.01860 0.01865 1.86906 A81 1.85830 0.00277 0.00000 0.01283 0.01266 1.87095 A82 1.99455 -0.00190 0.00000 -0.00953 -0.00958 1.98497 A83 1.93000 0.00120 0.00000 0.00720 0.00722 1.93722 A84 1.92958 -0.00346 0.00000 -0.02068 -0.02073 1.90885 A85 1.86822 0.00079 0.00000 0.00713 0.00715 1.87537 A86 1.85532 0.00284 0.00000 0.01474 0.01462 1.86995 A87 1.88102 0.00084 0.00000 0.00269 0.00270 1.88372 A88 1.92810 -0.00297 0.00000 -0.01700 -0.01704 1.91106 A89 1.98914 -0.00179 0.00000 -0.00863 -0.00866 1.98048 A90 1.93804 0.00025 0.00000 0.00068 0.00067 1.93871 A91 1.85860 0.00285 0.00000 0.01706 0.01701 1.87561 A92 1.87693 0.00101 0.00000 0.00306 0.00302 1.87994 A93 1.86767 0.00101 0.00000 0.00664 0.00664 1.87432 A94 1.80476 0.00145 0.00000 0.00383 0.00388 1.80865 A95 1.92216 -0.00004 0.00000 -0.00014 -0.00032 1.92184 A96 2.00985 -0.00443 0.00000 -0.03916 -0.03915 1.97069 A97 1.92989 0.00044 0.00000 0.01651 0.01635 1.94624 A98 1.93343 0.00266 0.00000 0.02043 0.02035 1.95377 A99 1.86439 0.00005 0.00000 0.00044 -0.00009 1.86431 A100 1.70054 -0.00504 0.00000 -0.02942 -0.02938 1.67116 A101 1.72080 -0.00085 0.00000 -0.00690 -0.00696 1.71383 A102 1.85254 0.00412 0.00000 0.02077 0.02070 1.87324 A103 1.91889 0.00022 0.00000 0.00968 0.00982 1.92871 A104 1.91613 -0.00363 0.00000 -0.02963 -0.02960 1.88653 A105 1.95650 -0.00274 0.00000 -0.01845 -0.01845 1.93804 A106 1.93788 0.00046 0.00000 0.00785 0.00797 1.94586 A107 1.88206 0.00146 0.00000 0.00898 0.00901 1.89107 A108 1.88778 -0.00184 0.00000 -0.00819 -0.00840 1.87938 A109 1.91271 -0.00165 0.00000 -0.01893 -0.01879 1.89391 A110 1.90336 0.00249 0.00000 0.01653 0.01652 1.91988 A111 1.93528 0.00368 0.00000 0.01855 0.01850 1.95378 A112 1.94788 -0.00351 0.00000 -0.01980 -0.01961 1.92827 A113 1.87662 0.00084 0.00000 0.01172 0.01180 1.88842 D1 0.86675 0.00121 0.00000 0.00920 0.00921 0.87596 D2 -1.25421 0.00100 0.00000 0.03024 0.02979 -1.22442 D3 2.90465 0.00363 0.00000 0.04708 0.04716 2.95180 D4 -1.14628 -0.00153 0.00000 -0.01889 -0.01889 -1.16518 D5 3.01594 -0.00173 0.00000 0.00215 0.00169 3.01763 D6 0.89161 0.00089 0.00000 0.01899 0.01905 0.91066 D7 3.04644 -0.00390 0.00000 -0.03512 -0.03510 3.01135 D8 0.92548 -0.00410 0.00000 -0.01408 -0.01451 0.91097 D9 -1.19885 -0.00148 0.00000 0.00275 0.00285 -1.19600 D10 1.98506 -0.00008 0.00000 0.00596 0.00577 1.99084 D11 -0.81496 -0.00079 0.00000 -0.01598 -0.01610 -0.83106 D12 -2.25241 -0.00386 0.00000 -0.02291 -0.02279 -2.27519 D13 1.23075 -0.00457 0.00000 -0.04485 -0.04466 1.18609 D14 -0.10571 -0.00100 0.00000 0.00049 0.00010 -0.10562 D15 -2.90574 -0.00172 0.00000 -0.02145 -0.02177 -2.92751 D16 1.03731 0.00035 0.00000 0.00080 0.00068 1.03799 D17 -1.07191 -0.00023 0.00000 -0.00717 -0.00725 -1.07916 D18 3.12945 0.00017 0.00000 -0.00189 -0.00193 3.12752 D19 -0.80362 -0.00137 0.00000 -0.00700 -0.00657 -0.81018 D20 -2.91284 -0.00195 0.00000 -0.01497 -0.01450 -2.92734 D21 1.28853 -0.00155 0.00000 -0.00968 -0.00918 1.27935 D22 -3.08423 0.00173 0.00000 0.01481 0.01438 -3.06985 D23 1.08974 0.00115 0.00000 0.00684 0.00645 1.09618 D24 -0.99209 0.00155 0.00000 0.01213 0.01177 -0.98032 D25 1.13696 -0.00082 0.00000 -0.00250 -0.00232 1.13464 D26 -0.95461 -0.00111 0.00000 -0.00626 -0.00611 -0.96071 D27 -3.06530 -0.00134 0.00000 -0.00928 -0.00910 -3.07439 D28 3.06235 -0.00053 0.00000 -0.01059 -0.01047 3.05188 D29 0.97079 -0.00082 0.00000 -0.01435 -0.01425 0.95653 D30 -1.13991 -0.00104 0.00000 -0.01737 -0.01725 -1.15715 D31 -1.02887 0.00201 0.00000 0.01780 0.01751 -1.01136 D32 -3.12044 0.00173 0.00000 0.01403 0.01372 -3.10672 D33 1.05205 0.00150 0.00000 0.01101 0.01073 1.06279 D34 -0.63363 0.00135 0.00000 0.00743 0.00755 -0.62608 D35 -2.78222 0.00360 0.00000 0.03302 0.03303 -2.74919 D36 1.43006 0.00329 0.00000 0.02901 0.02909 1.45915 D37 1.53714 -0.00404 0.00000 -0.04158 -0.04160 1.49554 D38 -0.61145 -0.00179 0.00000 -0.01600 -0.01612 -0.62757 D39 -2.68235 -0.00210 0.00000 -0.02001 -0.02006 -2.70241 D40 -2.67204 -0.00243 0.00000 -0.02770 -0.02765 -2.69969 D41 1.46255 -0.00018 0.00000 -0.00211 -0.00216 1.46039 D42 -0.60835 -0.00049 0.00000 -0.00612 -0.00610 -0.61445 D43 1.32578 -0.00146 0.00000 -0.04671 -0.04685 1.27893 D44 -0.95286 -0.00001 0.00000 -0.02448 -0.02466 -0.97752 D45 -2.91304 -0.00155 0.00000 -0.05662 -0.05645 -2.96949 D46 -0.71214 -0.00013 0.00000 -0.01669 -0.01701 -0.72915 D47 -2.99077 0.00132 0.00000 0.00554 0.00517 -2.98560 D48 1.33223 -0.00022 0.00000 -0.02659 -0.02662 1.30561 D49 -2.81070 -0.00231 0.00000 -0.04826 -0.04829 -2.85899 D50 1.19385 -0.00086 0.00000 -0.02603 -0.02610 1.16775 D51 -0.76634 -0.00240 0.00000 -0.05817 -0.05789 -0.82423 D52 -2.59656 -0.00354 0.00000 -0.05432 -0.05431 -2.65087 D53 0.34637 -0.00203 0.00000 -0.02708 -0.02730 0.31907 D54 0.13552 -0.00261 0.00000 -0.03012 -0.02997 0.10556 D55 3.07845 -0.00109 0.00000 -0.00289 -0.00296 3.07549 D56 0.45640 0.00035 0.00000 0.01392 0.01386 0.47026 D57 -1.60611 -0.00093 0.00000 -0.00730 -0.00720 -1.61331 D58 2.56798 0.00217 0.00000 0.01994 0.01983 2.58781 D59 -2.32714 -0.00137 0.00000 -0.01141 -0.01147 -2.33861 D60 1.89353 -0.00266 0.00000 -0.03263 -0.03253 1.86100 D61 -0.21556 0.00045 0.00000 -0.00539 -0.00550 -0.22106 D62 0.12087 -0.00145 0.00000 -0.01320 -0.01329 0.10759 D63 2.17800 -0.00049 0.00000 -0.00353 -0.00364 2.17435 D64 -2.04167 0.00153 0.00000 0.02032 0.02037 -2.02130 D65 2.27446 -0.00318 0.00000 -0.04134 -0.04135 2.23311 D66 -1.95160 -0.00223 0.00000 -0.03167 -0.03171 -1.98331 D67 0.11193 -0.00021 0.00000 -0.00782 -0.00770 0.10423 D68 -1.95142 -0.00006 0.00000 -0.00655 -0.00654 -1.95797 D69 0.10570 0.00090 0.00000 0.00312 0.00310 0.10880 D70 2.16922 0.00292 0.00000 0.02697 0.02711 2.19634 D71 1.92792 0.00166 0.00000 0.02435 0.02541 1.95333 D72 -2.25705 -0.00262 0.00000 0.00267 0.00210 -2.25495 D73 -0.24595 0.00205 0.00000 0.04787 0.04781 -0.19814 D74 -1.02416 0.00078 0.00000 0.00135 0.00218 -1.02199 D75 1.07405 -0.00350 0.00000 -0.02033 -0.02113 1.05291 D76 3.08515 0.00117 0.00000 0.02487 0.02457 3.10972 D77 -2.11163 -0.00246 0.00000 -0.07547 -0.07599 -2.18762 D78 1.11947 0.00041 0.00000 0.00738 0.00740 1.12687 D79 0.15534 -0.00358 0.00000 -0.09644 -0.09671 0.05864 D80 -2.89675 -0.00071 0.00000 -0.01360 -0.01331 -2.91006 D81 2.10051 -0.00033 0.00000 -0.05236 -0.05274 2.04776 D82 -0.95158 0.00254 0.00000 0.03048 0.03065 -0.92093 D83 -0.69708 0.00278 0.00000 0.02369 0.02419 -0.67289 D84 -3.03317 0.00254 0.00000 0.05484 0.05505 -2.97811 D85 1.28860 0.00184 0.00000 0.02598 0.02642 1.31502 D86 -2.76324 -0.00141 0.00000 -0.01998 -0.02023 -2.78348 D87 1.18386 -0.00166 0.00000 0.01117 0.01063 1.19448 D88 -0.77756 -0.00236 0.00000 -0.01770 -0.01801 -0.79557 D89 1.49716 -0.00050 0.00000 -0.01727 -0.01709 1.48007 D90 -0.83893 -0.00074 0.00000 0.01387 0.01377 -0.82516 D91 -2.80035 -0.00145 0.00000 -0.01499 -0.01486 -2.81521 D92 -0.53915 0.00236 0.00000 0.03121 0.03134 -0.50781 D93 -2.61253 0.00436 0.00000 0.05636 0.05648 -2.55605 D94 1.67868 0.00131 0.00000 0.01987 0.02003 1.69871 D95 1.78855 -0.00209 0.00000 -0.01357 -0.01367 1.77489 D96 -0.28483 -0.00009 0.00000 0.01158 0.01147 -0.27336 D97 -2.27680 -0.00313 0.00000 -0.02491 -0.02498 -2.30178 D98 -2.49063 -0.00208 0.00000 -0.01870 -0.01877 -2.50940 D99 1.71917 -0.00009 0.00000 0.00645 0.00637 1.72554 D100 -0.27280 -0.00313 0.00000 -0.03004 -0.03008 -0.30288 D101 1.74893 -0.00288 0.00000 -0.09133 -0.09082 1.65811 D102 -0.36364 -0.00302 0.00000 -0.08952 -0.08961 -0.45325 D103 -2.43054 -0.00385 0.00000 -0.08795 -0.08780 -2.51834 D104 -0.60297 -0.00241 0.00000 -0.05138 -0.05133 -0.65430 D105 -2.71555 -0.00254 0.00000 -0.04957 -0.05011 -2.76566 D106 1.50074 -0.00337 0.00000 -0.04800 -0.04830 1.45244 D107 -2.60816 0.00036 0.00000 -0.02934 -0.02904 -2.63721 D108 1.56245 0.00022 0.00000 -0.02753 -0.02783 1.53462 D109 -0.50445 -0.00061 0.00000 -0.02596 -0.02602 -0.53046 D110 2.17519 0.00382 0.00000 0.09464 0.09484 2.27003 D111 -1.96188 0.00131 0.00000 0.06808 0.06817 -1.89370 D112 0.00800 0.00512 0.00000 0.11017 0.11019 0.11819 D113 -1.05602 0.00113 0.00000 0.01243 0.01271 -1.04331 D114 1.09010 -0.00137 0.00000 -0.01414 -0.01395 1.07614 D115 3.05998 0.00244 0.00000 0.02795 0.02806 3.08804 D116 0.88093 0.00163 0.00000 0.02740 0.02765 0.90858 D117 -1.25820 -0.00018 0.00000 0.01197 0.01246 -1.24573 D118 3.02777 0.00252 0.00000 0.03138 0.03156 3.05933 D119 -1.28109 0.00052 0.00000 0.04535 0.04497 -1.23611 D120 2.86297 -0.00129 0.00000 0.02991 0.02979 2.89276 D121 0.86575 0.00140 0.00000 0.04932 0.04889 0.91463 D122 2.91649 0.00073 0.00000 0.03376 0.03367 2.95015 D123 0.77736 -0.00108 0.00000 0.01832 0.01848 0.79584 D124 -1.21987 0.00161 0.00000 0.03773 0.03758 -1.18228 D125 -1.01762 -0.00153 0.00000 -0.01368 -0.01394 -1.03156 D126 3.12711 -0.00145 0.00000 -0.01261 -0.01283 3.11428 D127 1.05171 -0.00094 0.00000 -0.00575 -0.00607 1.04563 D128 1.20130 -0.00003 0.00000 -0.02492 -0.02472 1.17658 D129 -0.93715 0.00005 0.00000 -0.02385 -0.02361 -0.96076 D130 -3.01255 0.00056 0.00000 -0.01699 -0.01686 -3.02941 D131 -3.10312 -0.00011 0.00000 -0.01373 -0.01365 -3.11677 D132 1.04161 -0.00003 0.00000 -0.01266 -0.01254 1.02907 D133 -1.03379 0.00048 0.00000 -0.00580 -0.00579 -1.03958 D134 0.99944 0.00259 0.00000 0.05361 0.05365 1.05310 D135 -1.11847 0.00250 0.00000 0.05463 0.05480 -1.06367 D136 -3.13367 0.00401 0.00000 0.05524 0.05548 -3.07819 D137 -3.08423 -0.00402 0.00000 0.00107 0.00067 -3.08357 D138 1.08103 -0.00411 0.00000 0.00209 0.00182 1.08285 D139 -0.93416 -0.00260 0.00000 0.00270 0.00249 -0.93167 D140 -1.10717 0.00143 0.00000 0.04328 0.04323 -1.06394 D141 3.05810 0.00134 0.00000 0.04430 0.04438 3.10248 D142 1.04291 0.00285 0.00000 0.04491 0.04505 1.08796 D143 -2.48314 -0.00133 0.00000 -0.02156 -0.02160 -2.50474 D144 1.63217 0.00006 0.00000 0.00196 0.00293 1.63510 D145 -0.38275 -0.00131 0.00000 -0.02502 -0.02514 -0.40789 D146 2.11850 -0.00378 0.00000 -0.01737 -0.01690 2.10161 D147 -2.02801 -0.00332 0.00000 -0.02154 -0.02123 -2.04924 D148 -0.04652 0.00251 0.00000 0.03151 0.03187 -0.01465 D149 -0.42346 -0.00088 0.00000 -0.01429 -0.01412 -0.43759 D150 1.70760 -0.00176 0.00000 -0.02738 -0.02735 1.68025 D151 -2.58194 -0.00011 0.00000 -0.00510 -0.00503 -2.58697 D152 1.70220 -0.00316 0.00000 -0.04242 -0.04277 1.65943 D153 -2.44993 -0.00403 0.00000 -0.05551 -0.05599 -2.50592 D154 -0.45628 -0.00238 0.00000 -0.03323 -0.03368 -0.48995 D155 -2.61014 0.00238 0.00000 0.02035 0.02094 -2.58920 D156 -0.47908 0.00151 0.00000 0.00726 0.00772 -0.47137 D157 1.51457 0.00315 0.00000 0.02954 0.03003 1.54460 D158 -0.52715 -0.00030 0.00000 -0.02067 -0.02049 -0.54764 D159 -2.66962 0.00020 0.00000 -0.01138 -0.01127 -2.68089 D160 1.62122 -0.00175 0.00000 -0.03640 -0.03637 1.58485 D161 1.62815 -0.00217 0.00000 -0.03809 -0.03817 1.58998 D162 -0.51432 -0.00167 0.00000 -0.02880 -0.02894 -0.54327 D163 -2.50667 -0.00362 0.00000 -0.05381 -0.05404 -2.56071 D164 -2.69109 0.00146 0.00000 -0.00060 -0.00032 -2.69142 D165 1.44962 0.00197 0.00000 0.00869 0.00890 1.45852 D166 -0.54272 0.00002 0.00000 -0.01633 -0.01620 -0.55892 D167 0.79020 0.00133 0.00000 0.01820 0.01836 0.80856 D168 -1.32941 0.00203 0.00000 0.02244 0.02234 -1.30706 D169 2.88598 0.00232 0.00000 0.02359 0.02349 2.90946 D170 0.57644 -0.00304 0.00000 -0.02878 -0.02864 0.54781 D171 2.68819 -0.00067 0.00000 -0.02249 -0.02232 2.66587 D172 -1.54506 0.00085 0.00000 -0.00963 -0.00947 -1.55453 D173 -0.90297 -0.00044 0.00000 -0.00216 -0.00219 -0.90517 D174 -3.00064 0.00053 0.00000 0.01510 0.01521 -2.98544 D175 1.19081 -0.00069 0.00000 0.00095 0.00106 1.19187 D176 1.19234 0.00088 0.00000 0.01238 0.01224 1.20458 D177 -0.90533 0.00185 0.00000 0.02964 0.02964 -0.87569 D178 -2.99707 0.00064 0.00000 0.01549 0.01550 -2.98157 D179 -2.98455 0.00118 0.00000 0.01667 0.01655 -2.96799 D180 1.20097 0.00215 0.00000 0.03393 0.03395 1.23492 D181 -0.89077 0.00094 0.00000 0.01978 0.01981 -0.87096 Item Value Threshold Converged? Maximum Force 0.021917 0.000450 NO RMS Force 0.003062 0.000300 NO Maximum Displacement 0.305797 0.001800 NO RMS Displacement 0.071771 0.001200 NO Predicted change in Energy=-1.313007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732482 -0.562376 0.614534 2 6 0 -3.701984 0.579795 -0.456181 3 6 0 -2.458235 -1.250680 0.133636 4 6 0 -3.510034 -0.202907 -1.774453 5 6 0 -1.332653 -1.320618 0.859644 6 6 0 -2.553625 1.607912 -0.228651 7 6 0 0.061373 -1.417160 0.310770 8 6 0 0.878526 -0.120687 0.596917 9 6 0 -1.113952 1.159364 -0.553862 10 6 0 0.055740 1.236701 0.466509 11 6 0 2.245741 -0.120824 -0.173308 12 6 0 2.134846 0.628687 -1.506937 13 6 0 0.951842 2.395783 -0.064375 14 6 0 1.733999 2.105449 -1.356734 15 8 0 -0.836001 0.895070 -1.717772 16 1 0 -4.644312 1.142312 -0.460611 17 1 0 -1.393321 -1.145592 1.932109 18 1 0 0.601892 -2.247468 0.779958 19 1 0 0.038465 -1.624784 -0.761696 20 1 0 1.139465 -0.171079 1.657541 21 6 0 -0.392675 1.648094 1.883189 22 1 0 1.387166 0.108284 -2.114054 23 1 0 3.082654 0.556827 -2.050118 24 1 0 1.648538 2.674785 0.734023 25 1 0 0.321007 3.280518 -0.215631 26 1 0 2.629498 2.738218 -1.367225 27 1 0 1.147653 2.400119 -2.232244 28 6 0 -4.991076 -1.448717 0.445695 29 1 0 -5.061895 -1.930056 -0.532653 30 1 0 -5.906516 -0.862874 0.590980 31 1 0 -4.977796 -2.244805 1.196629 32 6 0 -3.734717 -0.053987 2.058811 33 1 0 -4.661643 0.496360 2.251072 34 1 0 -2.904006 0.615044 2.285021 35 1 0 -3.687721 -0.886217 2.769514 36 6 0 -2.576257 -1.381774 -1.376029 37 1 0 -2.621838 2.032412 0.772203 38 1 0 -2.748379 2.437243 -0.920493 39 1 0 -3.018417 -2.350993 -1.637037 40 1 0 -1.613617 -1.327785 -1.882945 41 1 0 -3.082831 0.413186 -2.566799 42 1 0 -4.477890 -0.561947 -2.139226 43 16 0 2.837921 -1.864325 -0.530337 44 16 0 3.582744 0.706427 0.885969 45 6 0 4.607975 -1.509631 -0.285472 46 6 0 4.735354 -0.704940 0.999167 47 1 0 5.009303 -0.953855 -1.138773 48 1 0 5.139167 -2.463775 -0.215168 49 1 0 5.749317 -0.315478 1.139297 50 1 0 4.484562 -1.324275 1.865218 51 1 0 -1.012172 0.890492 2.365761 52 1 0 -0.943826 2.592953 1.874952 53 1 0 0.488629 1.793141 2.515234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4939111 0.1511619 0.1427962 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2538.6382549562 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2538.5575049484 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.39D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.012718 -0.003693 -0.002036 Ang= 1.54 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 26284800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2949 1556. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2076 285. Error on total polarization charges = 0.01165 SCF Done: E(RB3LYP) = -1651.87805825 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0066 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326897 -0.002172925 -0.000638645 2 6 -0.000477528 0.001014319 0.002639758 3 6 0.000675177 0.000102176 -0.001529648 4 6 -0.001282490 0.001232116 0.004647904 5 6 -0.000330209 0.002390079 0.000559832 6 6 0.005379978 0.001189628 0.000524373 7 6 -0.003099259 -0.002871430 0.002528413 8 6 -0.002393221 -0.001720880 -0.003072256 9 6 0.000087208 0.000636560 -0.000316822 10 6 0.002330716 -0.001920728 -0.000408277 11 6 0.002461781 0.001610401 0.002890452 12 6 -0.002397957 0.005158781 0.002212366 13 6 0.002477684 0.002100138 0.001539128 14 6 0.002046771 0.002215094 0.000796547 15 8 -0.001204822 -0.001040835 0.001001203 16 1 0.000335915 -0.000887224 -0.001475592 17 1 -0.000368511 0.000054205 0.000594215 18 1 0.000983616 -0.000025533 0.001254669 19 1 0.001033435 -0.000094114 0.000883859 20 1 -0.001467132 0.000469085 -0.000146968 21 6 0.000971905 -0.000128204 -0.001347301 22 1 0.001756474 -0.002320546 -0.000990656 23 1 -0.000533468 -0.000910508 -0.001196523 24 1 -0.001788436 -0.000663670 -0.000436204 25 1 0.000586169 -0.000644066 -0.000745590 26 1 -0.000248817 -0.001454465 -0.000783976 27 1 -0.001216439 -0.001595967 -0.000477663 28 6 -0.001653756 0.000034782 0.000587704 29 1 0.000666304 0.000043260 -0.000760025 30 1 0.000523247 0.000566074 -0.000997703 31 1 0.000044803 -0.000568625 0.000116577 32 6 0.000594185 -0.000519510 -0.001069782 33 1 -0.000018007 -0.000522776 -0.000155801 34 1 -0.000929083 -0.000779845 0.001394522 35 1 -0.000257367 0.000046027 0.000475337 36 6 -0.002883128 -0.000704443 0.000975371 37 1 -0.001098513 -0.000696226 0.000722437 38 1 -0.000941639 0.001416527 -0.000799001 39 1 0.000161798 -0.000416438 0.000069470 40 1 0.000215967 -0.000465268 0.000183553 41 1 0.000307601 -0.000057244 -0.001966677 42 1 -0.000214770 -0.000198192 -0.001215896 43 16 0.000124348 -0.001697286 -0.003302906 44 16 0.002755159 0.000204202 0.000208888 45 6 0.000177338 0.004584657 -0.001931242 46 6 -0.003161341 -0.001610164 -0.003655829 47 1 0.000249485 -0.000339150 -0.000058450 48 1 -0.000480859 -0.001176480 0.000838185 49 1 0.000836313 0.000784149 0.001755835 50 1 -0.000109824 0.000138956 0.000213625 51 1 0.001006425 0.001786881 0.000270652 52 1 0.000169928 0.000052624 -0.000418141 53 1 -0.000076258 0.000372023 0.000012699 ------------------------------------------------------------------- Cartesian Forces: Max 0.005379978 RMS 0.001514949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005304943 RMS 0.000934398 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.31D-02 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 5.0454D-01 1.5212D+00 Trust test= 8.29D-01 RLast= 5.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00256 0.00266 0.00288 Eigenvalues --- 0.00352 0.00370 0.00449 0.00522 0.00617 Eigenvalues --- 0.00915 0.00951 0.01208 0.01441 0.01629 Eigenvalues --- 0.01773 0.02186 0.02281 0.02682 0.03055 Eigenvalues --- 0.03290 0.03448 0.03628 0.03761 0.04010 Eigenvalues --- 0.04078 0.04204 0.04452 0.04510 0.04636 Eigenvalues --- 0.04756 0.04829 0.04859 0.04948 0.04992 Eigenvalues --- 0.05021 0.05105 0.05154 0.05169 0.05209 Eigenvalues --- 0.05430 0.05511 0.05566 0.05581 0.05592 Eigenvalues --- 0.05649 0.05824 0.05886 0.05965 0.06463 Eigenvalues --- 0.06617 0.06926 0.07100 0.07374 0.07759 Eigenvalues --- 0.07909 0.08093 0.08409 0.08489 0.08499 Eigenvalues --- 0.08777 0.08912 0.09197 0.09443 0.09792 Eigenvalues --- 0.10039 0.10112 0.10345 0.10458 0.10899 Eigenvalues --- 0.10980 0.11246 0.11806 0.11999 0.12305 Eigenvalues --- 0.12720 0.13871 0.14165 0.15693 0.15875 Eigenvalues --- 0.15916 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16115 0.17390 Eigenvalues --- 0.18713 0.19266 0.19769 0.19931 0.20631 Eigenvalues --- 0.21098 0.21502 0.21641 0.23143 0.24083 Eigenvalues --- 0.24443 0.24598 0.24752 0.25377 0.25450 Eigenvalues --- 0.25742 0.25989 0.26392 0.26917 0.27100 Eigenvalues --- 0.27481 0.27769 0.27997 0.28156 0.28423 Eigenvalues --- 0.28807 0.28947 0.29525 0.29692 0.30159 Eigenvalues --- 0.31539 0.33405 0.33698 0.33747 0.33765 Eigenvalues --- 0.33876 0.33925 0.33943 0.33957 0.33967 Eigenvalues --- 0.33986 0.34000 0.34036 0.34048 0.34069 Eigenvalues --- 0.34089 0.34132 0.34143 0.34171 0.34213 Eigenvalues --- 0.34229 0.34334 0.34350 0.34359 0.34398 Eigenvalues --- 0.34607 0.34835 0.34984 0.35097 0.35190 Eigenvalues --- 0.35457 0.53612 0.87184 RFO step: Lambda=-5.25596029D-03 EMin= 2.29987262D-03 Quartic linear search produced a step of 0.03821. Iteration 1 RMS(Cart)= 0.09707769 RMS(Int)= 0.00215991 Iteration 2 RMS(Cart)= 0.00382188 RMS(Int)= 0.00026865 Iteration 3 RMS(Cart)= 0.00000613 RMS(Int)= 0.00026862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95904 0.00379 0.00008 0.01261 0.01283 2.97187 R2 2.88376 0.00126 0.00037 0.00073 0.00117 2.88492 R3 2.92643 -0.00047 0.00001 -0.00165 -0.00164 2.92479 R4 2.89344 0.00032 -0.00036 0.00018 -0.00019 2.89326 R5 2.91980 0.00191 0.00036 0.01059 0.01105 2.93085 R6 2.94429 0.00463 -0.00122 0.01546 0.01445 2.95874 R7 2.07391 -0.00050 0.00000 -0.00144 -0.00143 2.07247 R8 2.53457 -0.00016 -0.00029 -0.00110 -0.00139 2.53318 R9 2.87226 0.00078 -0.00036 0.00073 0.00031 2.87257 R10 2.93997 -0.00023 0.00158 0.00787 0.00955 2.94952 R11 2.06135 -0.00041 -0.00024 -0.00178 -0.00202 2.05933 R12 2.06898 -0.00087 -0.00013 -0.00287 -0.00301 2.06597 R13 2.83704 -0.00064 -0.00006 -0.00206 -0.00210 2.83494 R14 2.05668 -0.00054 0.00006 -0.00137 -0.00132 2.05536 R15 2.91509 0.00160 -0.00062 0.00391 0.00320 2.91829 R16 2.05847 -0.00062 0.00005 -0.00163 -0.00158 2.05689 R17 2.07385 -0.00029 -0.00017 -0.00127 -0.00144 2.07242 R18 2.94607 0.00530 -0.00088 0.01695 0.01582 2.96189 R19 2.07157 -0.00156 -0.00010 -0.00480 -0.00490 2.06667 R20 2.06475 0.00003 0.00006 0.00024 0.00030 2.06505 R21 3.00964 0.00362 -0.00130 0.01258 0.01057 3.02022 R22 2.96544 0.00402 -0.00095 0.01012 0.00869 2.97413 R23 2.06625 -0.00043 -0.00062 -0.00285 -0.00347 2.06278 R24 2.93688 0.00315 -0.00077 0.01008 0.00935 2.94623 R25 2.31582 0.00018 -0.00093 -0.00218 -0.00312 2.31270 R26 2.94477 0.00094 0.00010 0.00714 0.00745 2.95221 R27 2.91368 -0.00003 -0.00027 -0.00078 -0.00104 2.91263 R28 2.89852 0.00107 -0.00012 -0.00028 -0.00012 2.89840 R29 3.54440 0.00137 0.00070 0.00623 0.00688 3.55129 R30 3.58251 0.00188 0.00135 0.01333 0.01460 3.59711 R31 2.90555 0.00097 0.00079 0.00417 0.00525 2.91080 R32 2.06874 -0.00141 -0.00025 -0.00473 -0.00498 2.06376 R33 2.06884 -0.00026 -0.00031 -0.00157 -0.00188 2.06696 R34 2.90690 -0.00022 0.00093 0.00461 0.00571 2.91261 R35 2.07067 -0.00027 -0.00013 -0.00110 -0.00123 2.06943 R36 2.07318 0.00003 -0.00016 -0.00031 -0.00048 2.07270 R37 2.07218 -0.00068 -0.00009 -0.00221 -0.00230 2.06988 R38 2.06763 -0.00104 -0.00021 -0.00354 -0.00376 2.06387 R39 2.06198 -0.00202 0.00029 -0.00494 -0.00464 2.05733 R40 2.06715 -0.00007 -0.00009 -0.00042 -0.00050 2.06665 R41 2.06769 0.00002 -0.00023 -0.00051 -0.00074 2.06695 R42 2.06480 -0.00084 -0.00007 -0.00260 -0.00267 2.06212 R43 2.07212 -0.00058 0.00004 -0.00156 -0.00152 2.07059 R44 2.06822 0.00029 -0.00017 0.00039 0.00022 2.06844 R45 2.06926 0.00018 -0.00012 0.00024 0.00012 2.06938 R46 2.06046 -0.00183 0.00029 -0.00440 -0.00412 2.05634 R47 2.07002 -0.00014 -0.00007 -0.00059 -0.00065 2.06936 R48 2.07269 0.00001 0.00009 0.00024 0.00033 2.07302 R49 2.05846 -0.00052 -0.00004 -0.00157 -0.00161 2.05685 R50 3.44265 0.00176 0.00140 0.00897 0.01038 3.45303 R51 3.45012 0.00275 0.00108 0.01540 0.01650 3.46663 R52 2.87465 0.00016 0.00087 0.00252 0.00350 2.87816 R53 2.06843 -0.00027 -0.00005 -0.00091 -0.00096 2.06747 R54 2.06793 -0.00008 0.00002 -0.00017 -0.00015 2.06778 R55 2.06961 -0.00058 0.00008 -0.00145 -0.00137 2.06824 R56 2.06709 -0.00016 -0.00015 -0.00085 -0.00100 2.06608 A1 1.66821 -0.00080 0.00033 -0.00838 -0.00809 1.66011 A2 1.93774 0.00051 -0.00145 -0.00311 -0.00454 1.93319 A3 1.98540 0.00077 0.00063 0.01379 0.01444 1.99984 A4 1.96723 0.00010 0.00120 -0.00065 0.00047 1.96770 A5 2.03559 0.00075 -0.00184 0.00354 0.00180 2.03739 A6 1.86679 -0.00116 0.00094 -0.00495 -0.00400 1.86279 A7 1.78884 -0.00074 -0.00016 -0.00605 -0.00645 1.78240 A8 1.97776 0.00047 -0.00154 0.00656 0.00518 1.98294 A9 1.93897 0.00002 0.00085 -0.00629 -0.00537 1.93359 A10 1.94691 0.00083 0.00012 0.00664 0.00684 1.95375 A11 1.94215 0.00016 0.00100 0.00778 0.00884 1.95098 A12 1.87049 -0.00069 -0.00016 -0.00793 -0.00827 1.86221 A13 2.15759 0.00053 0.00054 0.00319 0.00394 2.16153 A14 1.86196 0.00008 -0.00039 -0.00774 -0.00858 1.85338 A15 2.21218 -0.00043 0.00013 0.00953 0.00975 2.22193 A16 1.81308 0.00025 -0.00032 -0.00119 -0.00158 1.81150 A17 1.96307 -0.00039 -0.00053 -0.00457 -0.00516 1.95790 A18 1.91831 0.00007 -0.00051 -0.00112 -0.00159 1.91672 A19 1.95944 -0.00031 -0.00038 -0.00629 -0.00662 1.95282 A20 1.94703 -0.00046 0.00107 -0.00143 -0.00042 1.94661 A21 1.86441 0.00080 0.00067 0.01386 0.01454 1.87895 A22 2.19531 0.00080 0.00096 0.01649 0.01734 2.21265 A23 2.06944 -0.00062 -0.00093 -0.01035 -0.01132 2.05812 A24 2.00685 -0.00013 0.00012 -0.00399 -0.00388 2.00297 A25 2.05467 0.00021 -0.00085 -0.00371 -0.00447 2.05020 A26 1.92322 -0.00086 0.00007 -0.00326 -0.00321 1.92002 A27 1.85022 0.00059 -0.00058 0.00056 -0.00012 1.85010 A28 1.94493 0.00034 -0.00009 0.00695 0.00679 1.95171 A29 1.82601 -0.00076 0.00045 -0.01143 -0.01101 1.81500 A30 1.84795 0.00058 0.00127 0.01201 0.01332 1.86127 A31 1.94563 0.00225 -0.00190 0.00001 -0.00266 1.94297 A32 1.92844 -0.00042 0.00306 0.00115 0.00443 1.93287 A33 1.93008 -0.00135 -0.00060 -0.00364 -0.00403 1.92605 A34 1.86803 -0.00094 -0.00142 -0.00564 -0.00667 1.86136 A35 1.92749 -0.00032 0.00078 0.00197 0.00281 1.93030 A36 1.86139 0.00073 0.00022 0.00641 0.00653 1.86791 A37 2.00750 -0.00107 -0.00054 -0.01006 -0.01037 1.99713 A38 1.94605 0.00280 -0.00091 0.01747 0.01724 1.96329 A39 1.83880 0.00021 0.00226 0.01720 0.01921 1.85801 A40 1.99324 -0.00155 0.00019 -0.01965 -0.02094 1.97230 A41 1.81522 0.00062 -0.00090 0.00777 0.00719 1.82241 A42 1.84230 -0.00109 0.00022 -0.01025 -0.00977 1.83253 A43 2.15260 0.00163 0.00034 0.01917 0.01913 2.17173 A44 2.06532 -0.00203 -0.00006 -0.00990 -0.01044 2.05488 A45 2.05285 0.00049 -0.00063 -0.00107 -0.00218 2.05067 A46 1.98250 -0.00110 -0.00006 -0.01076 -0.01133 1.97117 A47 1.94417 0.00031 -0.00058 -0.00349 -0.00476 1.93941 A48 1.87803 0.00077 -0.00034 0.00778 0.00808 1.88611 A49 1.81949 0.00101 -0.00039 0.00318 0.00354 1.82304 A50 1.97974 0.00099 -0.00009 0.01670 0.01649 1.99623 A51 1.85647 -0.00207 0.00158 -0.01437 -0.01297 1.84350 A52 1.94306 0.00043 -0.00041 -0.00615 -0.00822 1.93485 A53 1.94829 0.00021 -0.00217 0.00504 0.00364 1.95193 A54 1.91789 0.00049 0.00051 0.00398 0.00486 1.92275 A55 1.88762 0.00071 0.00140 0.01808 0.01988 1.90750 A56 1.90031 -0.00045 0.00003 -0.00594 -0.00525 1.89506 A57 1.86431 -0.00148 0.00076 -0.01547 -0.01523 1.84908 A58 1.98586 -0.00033 -0.00070 -0.02067 -0.02172 1.96414 A59 1.87474 -0.00048 -0.00100 -0.01089 -0.01198 1.86275 A60 1.91424 -0.00079 -0.00139 -0.00517 -0.00624 1.90799 A61 1.90996 0.00017 0.00089 0.00310 0.00344 1.91339 A62 1.91476 0.00064 0.00127 0.01506 0.01645 1.93121 A63 1.85973 0.00085 0.00109 0.02080 0.02165 1.88138 A64 2.02442 0.00067 0.00002 0.00808 0.00805 2.03248 A65 1.88261 -0.00089 -0.00123 -0.01859 -0.01986 1.86275 A66 1.89247 -0.00052 -0.00103 -0.00190 -0.00308 1.88938 A67 1.91444 -0.00020 0.00117 -0.00560 -0.00478 1.90966 A68 1.90578 0.00060 0.00073 0.01416 0.01518 1.92096 A69 1.83457 0.00029 0.00039 0.00320 0.00351 1.83808 A70 1.97786 0.00059 -0.00099 -0.00639 -0.00814 1.96971 A71 1.91814 -0.00040 0.00025 -0.00526 -0.00490 1.91323 A72 1.89675 -0.00019 -0.00011 0.00253 0.00261 1.89936 A73 1.89058 -0.00059 0.00000 -0.00950 -0.00950 1.88109 A74 1.92724 -0.00033 0.00033 0.00344 0.00410 1.93134 A75 1.84894 0.00095 0.00066 0.01671 0.01729 1.86623 A76 1.96732 -0.00020 0.00019 -0.00015 0.00003 1.96736 A77 1.94989 0.00043 -0.00025 0.00191 0.00166 1.95155 A78 1.90908 -0.00055 -0.00106 -0.00646 -0.00753 1.90155 A79 1.89336 -0.00003 0.00001 0.00068 0.00068 1.89404 A80 1.86906 0.00042 0.00071 0.00452 0.00523 1.87429 A81 1.87095 -0.00007 0.00048 -0.00036 0.00011 1.87106 A82 1.98497 -0.00050 -0.00037 -0.00325 -0.00363 1.98134 A83 1.93722 -0.00158 0.00028 -0.01051 -0.01025 1.92697 A84 1.90885 0.00082 -0.00079 0.00394 0.00315 1.91200 A85 1.87537 0.00101 0.00027 0.00525 0.00550 1.88087 A86 1.86995 0.00015 0.00056 0.00530 0.00586 1.87580 A87 1.88372 0.00018 0.00010 -0.00010 0.00001 1.88373 A88 1.91106 0.00056 -0.00065 0.00164 0.00098 1.91204 A89 1.98048 -0.00008 -0.00033 -0.00041 -0.00074 1.97973 A90 1.93871 -0.00069 0.00003 -0.00485 -0.00483 1.93388 A91 1.87561 -0.00010 0.00065 0.00233 0.00298 1.87859 A92 1.87994 -0.00016 0.00012 -0.00248 -0.00237 1.87757 A93 1.87432 0.00048 0.00025 0.00387 0.00413 1.87845 A94 1.80865 0.00038 0.00015 -0.00299 -0.00307 1.80558 A95 1.92184 -0.00012 -0.00001 0.00346 0.00348 1.92532 A96 1.97069 -0.00019 -0.00150 -0.00712 -0.00854 1.96216 A97 1.94624 0.00020 0.00062 0.00542 0.00605 1.95229 A98 1.95377 -0.00052 0.00078 -0.00196 -0.00113 1.95265 A99 1.86431 0.00024 0.00000 0.00322 0.00317 1.86748 A100 1.67116 0.00136 -0.00112 -0.00033 -0.00213 1.66903 A101 1.71383 0.00063 -0.00027 0.00915 0.00822 1.72205 A102 1.87324 -0.00099 0.00079 -0.00827 -0.00777 1.86547 A103 1.92871 0.00014 0.00038 0.00407 0.00450 1.93322 A104 1.88653 -0.00017 -0.00113 -0.01088 -0.01187 1.87466 A105 1.93804 0.00042 -0.00071 0.00222 0.00161 1.93965 A106 1.94586 0.00031 0.00030 0.00398 0.00425 1.95011 A107 1.89107 0.00027 0.00034 0.00841 0.00871 1.89978 A108 1.87938 -0.00007 -0.00032 -0.00197 -0.00247 1.87691 A109 1.89391 -0.00036 -0.00072 -0.01258 -0.01323 1.88069 A110 1.91988 -0.00002 0.00063 0.00522 0.00586 1.92574 A111 1.95378 -0.00045 0.00071 -0.00247 -0.00173 1.95205 A112 1.92827 0.00018 -0.00075 0.00088 0.00012 1.92839 A113 1.88842 0.00071 0.00045 0.01068 0.01113 1.89955 D1 0.87596 0.00024 0.00035 0.01445 0.01470 0.89067 D2 -1.22442 -0.00053 0.00114 0.00694 0.00791 -1.21651 D3 2.95180 0.00001 0.00180 0.01720 0.01892 2.97072 D4 -1.16518 0.00035 -0.00072 0.02015 0.01938 -1.14580 D5 3.01763 -0.00042 0.00006 0.01263 0.01259 3.03021 D6 0.91066 0.00012 0.00073 0.02289 0.02360 0.93426 D7 3.01135 0.00094 -0.00134 0.01912 0.01774 3.02909 D8 0.91097 0.00017 -0.00055 0.01161 0.01095 0.92192 D9 -1.19600 0.00072 0.00011 0.02187 0.02196 -1.17404 D10 1.99084 -0.00032 0.00022 -0.01863 -0.01845 1.97239 D11 -0.83106 -0.00074 -0.00062 -0.03515 -0.03571 -0.86677 D12 -2.27519 -0.00012 -0.00087 -0.02661 -0.02753 -2.30273 D13 1.18609 -0.00054 -0.00171 -0.04313 -0.04479 1.14131 D14 -0.10562 -0.00102 0.00000 -0.03114 -0.03120 -0.13682 D15 -2.92751 -0.00145 -0.00083 -0.04766 -0.04846 -2.97597 D16 1.03799 -0.00055 0.00003 -0.00618 -0.00618 1.03181 D17 -1.07916 -0.00033 -0.00028 -0.00285 -0.00317 -1.08233 D18 3.12752 -0.00011 -0.00007 0.00123 0.00112 3.12865 D19 -0.81018 0.00007 -0.00025 0.00592 0.00574 -0.80444 D20 -2.92734 0.00029 -0.00055 0.00925 0.00876 -2.91858 D21 1.27935 0.00052 -0.00035 0.01333 0.01304 1.29239 D22 -3.06985 -0.00006 0.00055 0.00568 0.00620 -3.06365 D23 1.09618 0.00016 0.00025 0.00901 0.00921 1.10539 D24 -0.98032 0.00038 0.00045 0.01309 0.01350 -0.96682 D25 1.13464 0.00034 -0.00009 0.01183 0.01173 1.14637 D26 -0.96071 0.00013 -0.00023 0.00797 0.00773 -0.95298 D27 -3.07439 0.00007 -0.00035 0.00681 0.00646 -3.06794 D28 3.05188 0.00033 -0.00040 0.01284 0.01247 3.06435 D29 0.95653 0.00011 -0.00054 0.00898 0.00847 0.96500 D30 -1.15715 0.00005 -0.00066 0.00782 0.00720 -1.14996 D31 -1.01136 0.00003 0.00067 0.01040 0.01104 -1.00033 D32 -3.10672 -0.00018 0.00052 0.00655 0.00704 -3.09968 D33 1.06279 -0.00024 0.00041 0.00538 0.00576 1.06855 D34 -0.62608 -0.00012 0.00029 0.00942 0.00977 -0.61631 D35 -2.74919 0.00031 0.00126 0.02029 0.02154 -2.72766 D36 1.45915 -0.00049 0.00111 0.00654 0.00763 1.46679 D37 1.49554 0.00041 -0.00159 0.01692 0.01547 1.51101 D38 -0.62757 0.00084 -0.00062 0.02779 0.02724 -0.60033 D39 -2.70241 0.00004 -0.00077 0.01403 0.01334 -2.68907 D40 -2.69969 0.00020 -0.00106 0.01658 0.01563 -2.68406 D41 1.46039 0.00063 -0.00008 0.02745 0.02739 1.48778 D42 -0.61445 -0.00017 -0.00023 0.01370 0.01349 -0.60096 D43 1.27893 -0.00051 -0.00179 -0.02437 -0.02625 1.25268 D44 -0.97752 -0.00034 -0.00094 -0.02788 -0.02890 -1.00642 D45 -2.96949 -0.00092 -0.00216 -0.04065 -0.04286 -3.01235 D46 -0.72915 -0.00042 -0.00065 -0.02531 -0.02598 -0.75513 D47 -2.98560 -0.00025 0.00020 -0.02881 -0.02863 -3.01423 D48 1.30561 -0.00083 -0.00102 -0.04159 -0.04258 1.26303 D49 -2.85899 -0.00067 -0.00185 -0.03376 -0.03561 -2.89460 D50 1.16775 -0.00050 -0.00100 -0.03726 -0.03826 1.12948 D51 -0.82423 -0.00108 -0.00221 -0.05004 -0.05222 -0.87645 D52 -2.65087 0.00047 -0.00208 -0.00215 -0.00417 -2.65504 D53 0.31907 0.00079 -0.00104 0.01302 0.01186 0.33093 D54 0.10556 0.00113 -0.00115 0.01426 0.01315 0.11870 D55 3.07549 0.00146 -0.00011 0.02943 0.02918 3.10466 D56 0.47026 0.00100 0.00053 0.04076 0.04119 0.51145 D57 -1.61331 0.00061 -0.00028 0.03441 0.03413 -1.57918 D58 2.58781 0.00052 0.00076 0.03261 0.03333 2.62114 D59 -2.33861 0.00032 -0.00044 0.02524 0.02472 -2.31389 D60 1.86100 -0.00007 -0.00124 0.01889 0.01766 1.87867 D61 -0.22106 -0.00016 -0.00021 0.01709 0.01686 -0.20420 D62 0.10759 -0.00011 -0.00051 -0.02783 -0.02829 0.07929 D63 2.17435 0.00007 -0.00014 -0.02283 -0.02300 2.15135 D64 -2.02130 0.00016 0.00078 -0.01633 -0.01554 -2.03683 D65 2.23311 -0.00059 -0.00158 -0.03754 -0.03906 2.19406 D66 -1.98331 -0.00041 -0.00121 -0.03254 -0.03377 -2.01707 D67 0.10423 -0.00032 -0.00029 -0.02604 -0.02630 0.07793 D68 -1.95797 -0.00011 -0.00025 -0.02510 -0.02529 -1.98326 D69 0.10880 0.00007 0.00012 -0.02010 -0.02000 0.08880 D70 2.19634 0.00016 0.00104 -0.01360 -0.01254 2.18380 D71 1.95333 0.00096 0.00097 0.04249 0.04322 1.99656 D72 -2.25495 0.00095 0.00008 0.03618 0.03604 -2.21891 D73 -0.19814 0.00075 0.00183 0.04256 0.04436 -0.15379 D74 -1.02199 0.00069 0.00008 0.02844 0.02835 -0.99363 D75 1.05291 0.00068 -0.00081 0.02213 0.02118 1.07409 D76 3.10972 0.00048 0.00094 0.02851 0.02949 3.13921 D77 -2.18762 0.00017 -0.00290 -0.03676 -0.03968 -2.22730 D78 1.12687 -0.00049 0.00028 -0.09316 -0.09287 1.03400 D79 0.05864 -0.00057 -0.00370 -0.03808 -0.04180 0.01684 D80 -2.91006 -0.00123 -0.00051 -0.09448 -0.09498 -3.00504 D81 2.04776 -0.00014 -0.00202 -0.02708 -0.02916 2.01860 D82 -0.92093 -0.00080 0.00117 -0.08348 -0.08235 -1.00328 D83 -0.67289 0.00006 0.00092 -0.04905 -0.04850 -0.72139 D84 -2.97811 0.00057 0.00210 -0.02804 -0.02505 -3.00317 D85 1.31502 0.00040 0.00101 -0.03384 -0.03296 1.28206 D86 -2.78348 -0.00015 -0.00077 -0.04685 -0.04810 -2.83158 D87 1.19448 0.00036 0.00041 -0.02584 -0.02465 1.16983 D88 -0.79557 0.00019 -0.00069 -0.03164 -0.03256 -0.82813 D89 1.48007 -0.00032 -0.00065 -0.05232 -0.05355 1.42652 D90 -0.82516 0.00019 0.00053 -0.03130 -0.03010 -0.85526 D91 -2.81521 0.00002 -0.00057 -0.03710 -0.03801 -2.85322 D92 -0.50781 0.00025 0.00120 0.08226 0.08319 -0.42462 D93 -2.55605 -0.00052 0.00216 0.08779 0.08939 -2.46667 D94 1.69871 0.00136 0.00077 0.10240 0.10284 1.80156 D95 1.77489 0.00180 -0.00052 0.07849 0.07787 1.85275 D96 -0.27336 0.00103 0.00044 0.08402 0.08406 -0.18930 D97 -2.30178 0.00291 -0.00095 0.09863 0.09752 -2.20426 D98 -2.50940 0.00014 -0.00072 0.06154 0.06061 -2.44878 D99 1.72554 -0.00063 0.00024 0.06707 0.06681 1.79235 D100 -0.30288 0.00124 -0.00115 0.08167 0.08027 -0.22261 D101 1.65811 -0.00109 -0.00347 -0.12150 -0.12534 1.53276 D102 -0.45325 -0.00244 -0.00342 -0.14385 -0.14760 -0.60085 D103 -2.51834 -0.00105 -0.00335 -0.13032 -0.13405 -2.65239 D104 -0.65430 -0.00080 -0.00196 -0.10531 -0.10722 -0.76152 D105 -2.76566 -0.00215 -0.00191 -0.12766 -0.12947 -2.89513 D106 1.45244 -0.00076 -0.00185 -0.11413 -0.11592 1.33652 D107 -2.63721 -0.00011 -0.00111 -0.09857 -0.09981 -2.73702 D108 1.53462 -0.00146 -0.00106 -0.12092 -0.12206 1.41256 D109 -0.53046 -0.00006 -0.00099 -0.10739 -0.10851 -0.63898 D110 2.27003 -0.00006 0.00362 0.00211 0.00580 2.27583 D111 -1.89370 0.00038 0.00261 -0.00613 -0.00403 -1.89773 D112 0.11819 -0.00101 0.00421 -0.01325 -0.00932 0.10887 D113 -1.04331 0.00037 0.00049 0.05730 0.05809 -0.98521 D114 1.07614 0.00080 -0.00053 0.04906 0.04827 1.12441 D115 3.08804 -0.00059 0.00107 0.04193 0.04297 3.13101 D116 0.90858 -0.00050 0.00106 -0.01454 -0.01435 0.89423 D117 -1.24573 0.00000 0.00048 0.00194 0.00202 -1.24371 D118 3.05933 0.00037 0.00121 0.00849 0.00924 3.06857 D119 -1.23611 0.00002 0.00172 -0.00159 -0.00028 -1.23639 D120 2.89276 0.00053 0.00114 0.01488 0.01610 2.90886 D121 0.91463 0.00089 0.00187 0.02143 0.02332 0.93795 D122 2.95015 -0.00064 0.00129 -0.01553 -0.01474 2.93541 D123 0.79584 -0.00014 0.00071 0.00095 0.00163 0.79747 D124 -1.18228 0.00023 0.00144 0.00749 0.00885 -1.17343 D125 -1.03156 -0.00017 -0.00053 -0.02168 -0.02242 -1.05397 D126 3.11428 -0.00031 -0.00049 -0.02389 -0.02458 3.08970 D127 1.04563 -0.00014 -0.00023 -0.02045 -0.02089 1.02474 D128 1.17658 -0.00030 -0.00094 -0.01773 -0.01888 1.15770 D129 -0.96076 -0.00044 -0.00090 -0.01994 -0.02105 -0.98181 D130 -3.02941 -0.00027 -0.00064 -0.01651 -0.01736 -3.04677 D131 -3.11677 0.00017 -0.00052 -0.01400 -0.01411 -3.13088 D132 1.02907 0.00003 -0.00048 -0.01621 -0.01628 1.01279 D133 -1.03958 0.00021 -0.00022 -0.01278 -0.01259 -1.05217 D134 1.05310 0.00035 0.00205 0.05444 0.05602 1.10911 D135 -1.06367 0.00069 0.00209 0.07133 0.07319 -0.99048 D136 -3.07819 0.00036 0.00212 0.05536 0.05738 -3.02081 D137 -3.08357 0.00138 0.00003 0.06905 0.06879 -3.01477 D138 1.08285 0.00171 0.00007 0.08594 0.08597 1.16882 D139 -0.93167 0.00138 0.00010 0.06998 0.07016 -0.86151 D140 -1.06394 -0.00024 0.00165 0.05735 0.05860 -1.00534 D141 3.10248 0.00010 0.00170 0.07424 0.07577 -3.10494 D142 1.08796 -0.00023 0.00172 0.05827 0.05996 1.14792 D143 -2.50474 -0.00028 -0.00083 -0.05377 -0.05499 -2.55973 D144 1.63510 -0.00144 0.00011 -0.06166 -0.06083 1.57427 D145 -0.40789 -0.00050 -0.00096 -0.05580 -0.05660 -0.46449 D146 2.10161 -0.00014 -0.00065 0.05452 0.05461 2.15621 D147 -2.04924 0.00042 -0.00081 0.04561 0.04414 -2.00509 D148 -0.01465 0.00022 0.00122 0.05554 0.05667 0.04203 D149 -0.43759 0.00006 -0.00054 0.01944 0.01920 -0.41839 D150 1.68025 -0.00060 -0.00104 -0.00100 -0.00188 1.67837 D151 -2.58697 0.00022 -0.00019 0.01753 0.01759 -2.56938 D152 1.65943 -0.00066 -0.00163 -0.00599 -0.00768 1.65176 D153 -2.50592 -0.00131 -0.00214 -0.02643 -0.02876 -2.53468 D154 -0.48995 -0.00050 -0.00129 -0.00790 -0.00928 -0.49924 D155 -2.58920 0.00083 0.00080 0.02955 0.03055 -2.55865 D156 -0.47137 0.00018 0.00029 0.00912 0.00947 -0.46189 D157 1.54460 0.00099 0.00115 0.02765 0.02895 1.57354 D158 -0.54764 -0.00019 -0.00078 -0.03600 -0.03649 -0.58414 D159 -2.68089 0.00036 -0.00043 -0.01823 -0.01836 -2.69925 D160 1.58485 -0.00025 -0.00139 -0.03470 -0.03586 1.54900 D161 1.58998 -0.00104 -0.00146 -0.05936 -0.06088 1.52910 D162 -0.54327 -0.00049 -0.00111 -0.04159 -0.04274 -0.58601 D163 -2.56071 -0.00111 -0.00207 -0.05806 -0.06024 -2.62095 D164 -2.69142 -0.00047 -0.00001 -0.05076 -0.05087 -2.74229 D165 1.45852 0.00008 0.00034 -0.03299 -0.03274 1.42579 D166 -0.55892 -0.00054 -0.00062 -0.04946 -0.05023 -0.60915 D167 0.80856 0.00082 0.00070 0.03955 0.04029 0.84885 D168 -1.30706 0.00085 0.00085 0.03961 0.04055 -1.26651 D169 2.90946 0.00054 0.00090 0.03362 0.03460 2.94406 D170 0.54781 0.00042 -0.00109 -0.03418 -0.03543 0.51238 D171 2.66587 -0.00037 -0.00085 -0.04557 -0.04642 2.61946 D172 -1.55453 0.00026 -0.00036 -0.03710 -0.03748 -1.59201 D173 -0.90517 0.00001 -0.00008 0.00270 0.00275 -0.90241 D174 -2.98544 0.00076 0.00058 0.02088 0.02151 -2.96392 D175 1.19187 0.00004 0.00004 0.00836 0.00843 1.20030 D176 1.20458 -0.00020 0.00047 0.00376 0.00428 1.20886 D177 -0.87569 0.00055 0.00113 0.02194 0.02304 -0.85265 D178 -2.98157 -0.00017 0.00059 0.00942 0.00996 -2.97161 D179 -2.96799 0.00065 0.00063 0.01874 0.01950 -2.94850 D180 1.23492 0.00140 0.00130 0.03692 0.03826 1.27318 D181 -0.87096 0.00068 0.00076 0.02440 0.02517 -0.84578 Item Value Threshold Converged? Maximum Force 0.005305 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.500114 0.001800 NO RMS Displacement 0.096522 0.001200 NO Predicted change in Energy=-3.662131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.772399 -0.531381 0.641902 2 6 0 -3.731781 0.644540 -0.401546 3 6 0 -2.522706 -1.228560 0.110094 4 6 0 -3.604382 -0.117520 -1.746329 5 6 0 -1.374979 -1.328876 0.795366 6 6 0 -2.544195 1.640187 -0.178522 7 6 0 0.006600 -1.441958 0.221774 8 6 0 0.872470 -0.182273 0.568317 9 6 0 -1.123287 1.142499 -0.522284 10 6 0 0.093165 1.208118 0.450684 11 6 0 2.255696 -0.177506 -0.182438 12 6 0 2.127604 0.486508 -1.559072 13 6 0 1.012554 2.319751 -0.148985 14 6 0 1.739867 1.974149 -1.463191 15 8 0 -0.908156 0.783766 -1.672408 16 1 0 -4.653104 1.237678 -0.355575 17 1 0 -1.410453 -1.182312 1.872512 18 1 0 0.529978 -2.306519 0.639679 19 1 0 -0.041831 -1.589445 -0.859920 20 1 0 1.125967 -0.263010 1.626976 21 6 0 -0.256353 1.682142 1.875021 22 1 0 1.353009 -0.060319 -2.100972 23 1 0 3.066598 0.367176 -2.107180 24 1 0 1.750545 2.567792 0.621134 25 1 0 0.412618 3.228741 -0.278767 26 1 0 2.641478 2.593586 -1.519346 27 1 0 1.121678 2.233497 -2.325387 28 6 0 -5.053703 -1.380689 0.461870 29 1 0 -5.147015 -1.823045 -0.531304 30 1 0 -5.945408 -0.769605 0.640814 31 1 0 -5.055238 -2.199749 1.187971 32 6 0 -3.741642 -0.084993 2.106106 33 1 0 -4.657822 0.467272 2.340186 34 1 0 -2.898073 0.559824 2.344248 35 1 0 -3.696944 -0.950355 2.775664 36 6 0 -2.711472 -1.348119 -1.393494 37 1 0 -2.594099 2.060783 0.824152 38 1 0 -2.710410 2.470096 -0.875890 39 1 0 -3.205641 -2.295687 -1.641104 40 1 0 -1.766409 -1.331568 -1.933198 41 1 0 -3.157993 0.497769 -2.527171 42 1 0 -4.594318 -0.426190 -2.092714 43 16 0 2.943190 -1.913873 -0.392207 44 16 0 3.550626 0.778368 0.833831 45 6 0 4.699362 -1.429734 -0.249483 46 6 0 4.814847 -0.542509 0.983071 47 1 0 5.030288 -0.901158 -1.148405 48 1 0 5.284637 -2.348220 -0.143832 49 1 0 5.795292 -0.060386 1.047382 50 1 0 4.648470 -1.126754 1.892100 51 1 0 -0.892984 0.978064 2.408154 52 1 0 -0.747763 2.659123 1.869075 53 1 0 0.667533 1.788213 2.450819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5043774 0.1479044 0.1403092 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2532.4218609876 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2532.3412074371 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.009744 -0.002967 0.001423 Ang= 1.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 26213808. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2066 1179. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2952 2950. Error on total polarization charges = 0.01173 SCF Done: E(RB3LYP) = -1651.87972762 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363276 0.000035612 -0.001958021 2 6 -0.000996216 0.000872036 -0.000214991 3 6 -0.002870313 -0.001480025 0.001546389 4 6 -0.000183597 -0.000100906 0.000672060 5 6 0.000866201 -0.000211765 -0.001515983 6 6 0.002386815 0.001098574 -0.000504416 7 6 -0.000886694 0.002991492 0.000612549 8 6 -0.001500581 0.001010165 -0.000411427 9 6 -0.004995207 -0.004521992 -0.001835090 10 6 0.003491682 0.001338764 0.001117417 11 6 0.000116471 -0.000445543 0.001620000 12 6 -0.001077708 0.000506095 -0.000720121 13 6 0.000610757 0.000819853 0.002679604 14 6 0.001184117 -0.000163559 -0.000014356 15 8 0.002344984 0.006544519 -0.000918582 16 1 -0.000013948 -0.000503152 -0.000369920 17 1 0.001384627 0.000028756 -0.000282431 18 1 -0.001204217 -0.000665169 -0.000337929 19 1 0.001203788 0.000542192 -0.000751638 20 1 -0.002323320 -0.001963588 -0.000245344 21 6 -0.000316024 0.000490150 0.000894803 22 1 0.000373877 -0.000254599 0.001086357 23 1 0.000285757 0.000298028 0.000716851 24 1 0.000164872 0.000272197 0.000936397 25 1 0.000250845 0.000816819 -0.000152376 26 1 0.000182038 -0.000276970 0.000394091 27 1 -0.000394813 -0.000960173 0.000491932 28 6 -0.000509280 -0.000076004 0.000159425 29 1 0.000110826 -0.000824323 -0.000144832 30 1 0.000105868 0.000070160 -0.000148317 31 1 -0.000108944 -0.000289895 0.000171386 32 6 0.000424303 0.000398842 0.000579494 33 1 0.000257623 -0.000213359 -0.000288348 34 1 0.000515777 0.000818115 -0.000676806 35 1 -0.000195994 0.000194204 -0.000054384 36 6 -0.000097624 0.000643416 -0.000291430 37 1 0.000269622 -0.000929434 -0.000388957 38 1 0.000625550 0.000208931 -0.000177573 39 1 0.000628107 -0.000584149 -0.000119338 40 1 -0.000316197 -0.000027662 0.000486913 41 1 0.000015964 0.000012279 -0.000723024 42 1 -0.000214860 0.000211791 -0.000097386 43 16 0.002510187 -0.002760973 0.000624578 44 16 -0.001101147 -0.001129405 -0.002672836 45 6 0.000416973 0.000560915 -0.001045162 46 6 -0.001444751 -0.000228994 -0.000515880 47 1 -0.000244269 -0.000317084 0.000379478 48 1 -0.000067162 -0.000405890 0.000368084 49 1 0.000264008 0.000379605 0.000787673 50 1 0.000459890 0.000049984 0.000122475 51 1 -0.001024757 -0.001363121 0.000768154 52 1 0.000327922 -0.000161284 0.000635994 53 1 -0.000055102 -0.000354471 -0.000275203 ------------------------------------------------------------------- Cartesian Forces: Max 0.006544519 RMS 0.001213549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006323752 RMS 0.001113109 Search for a local minimum. Step number 3 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.67D-03 DEPred=-3.66D-03 R= 4.56D-01 Trust test= 4.56D-01 RLast= 6.35D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00230 0.00232 0.00288 0.00338 Eigenvalues --- 0.00370 0.00421 0.00452 0.00486 0.00764 Eigenvalues --- 0.00970 0.01111 0.01201 0.01451 0.01696 Eigenvalues --- 0.01819 0.02225 0.02292 0.02717 0.03045 Eigenvalues --- 0.03295 0.03489 0.03544 0.03806 0.03859 Eigenvalues --- 0.04067 0.04223 0.04416 0.04474 0.04714 Eigenvalues --- 0.04752 0.04784 0.04912 0.04980 0.05015 Eigenvalues --- 0.05048 0.05161 0.05197 0.05218 0.05324 Eigenvalues --- 0.05446 0.05542 0.05602 0.05615 0.05626 Eigenvalues --- 0.05741 0.05864 0.05921 0.06063 0.06416 Eigenvalues --- 0.06770 0.06883 0.07065 0.07556 0.07816 Eigenvalues --- 0.07943 0.08089 0.08336 0.08403 0.08468 Eigenvalues --- 0.08723 0.09006 0.09154 0.09506 0.09724 Eigenvalues --- 0.09996 0.10050 0.10315 0.10440 0.10878 Eigenvalues --- 0.10966 0.11257 0.11636 0.11930 0.12291 Eigenvalues --- 0.12692 0.13759 0.14020 0.15699 0.15866 Eigenvalues --- 0.15920 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16080 0.17443 Eigenvalues --- 0.18657 0.19302 0.19796 0.19956 0.20624 Eigenvalues --- 0.21101 0.21451 0.21760 0.22929 0.24030 Eigenvalues --- 0.24410 0.24711 0.25221 0.25387 0.25490 Eigenvalues --- 0.25749 0.25921 0.26238 0.26933 0.27247 Eigenvalues --- 0.27438 0.27763 0.28023 0.28388 0.28660 Eigenvalues --- 0.28858 0.29335 0.29534 0.30140 0.31248 Eigenvalues --- 0.31532 0.33443 0.33703 0.33744 0.33760 Eigenvalues --- 0.33865 0.33915 0.33941 0.33965 0.33978 Eigenvalues --- 0.33993 0.34028 0.34039 0.34059 0.34083 Eigenvalues --- 0.34090 0.34130 0.34149 0.34178 0.34213 Eigenvalues --- 0.34250 0.34333 0.34350 0.34353 0.34386 Eigenvalues --- 0.34615 0.34830 0.34995 0.35100 0.35203 Eigenvalues --- 0.36158 0.53641 0.87271 RFO step: Lambda=-3.66901586D-03 EMin= 2.11780379D-03 Quartic linear search produced a step of -0.27149. Iteration 1 RMS(Cart)= 0.06297527 RMS(Int)= 0.00172518 Iteration 2 RMS(Cart)= 0.00271255 RMS(Int)= 0.00038447 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00038446 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97187 0.00042 -0.00348 0.01678 0.01292 2.98479 R2 2.88492 -0.00121 -0.00032 -0.00019 -0.00077 2.88415 R3 2.92479 0.00088 0.00045 0.00027 0.00071 2.92550 R4 2.89326 0.00003 0.00005 0.00043 0.00048 2.89374 R5 2.93085 0.00039 -0.00300 0.01148 0.00856 2.93941 R6 2.95874 0.00003 -0.00392 0.01908 0.01524 2.97398 R7 2.07247 -0.00004 0.00039 -0.00158 -0.00119 2.07129 R8 2.53318 0.00025 0.00038 -0.00172 -0.00159 2.53158 R9 2.87257 0.00020 -0.00008 0.00006 -0.00001 2.87256 R10 2.94952 0.00057 -0.00259 0.00509 0.00269 2.95221 R11 2.05933 -0.00013 0.00055 -0.00197 -0.00142 2.05791 R12 2.06597 -0.00011 0.00082 -0.00314 -0.00232 2.06365 R13 2.83494 -0.00022 0.00057 -0.00397 -0.00352 2.83142 R14 2.05536 0.00068 0.00036 -0.00023 0.00012 2.05548 R15 2.91829 -0.00070 -0.00087 0.00436 0.00368 2.92197 R16 2.05689 0.00092 0.00043 -0.00006 0.00036 2.05726 R17 2.07242 0.00037 0.00039 -0.00055 -0.00016 2.07225 R18 2.96189 -0.00149 -0.00429 0.01255 0.00822 2.97010 R19 2.06667 0.00118 0.00133 -0.00277 -0.00144 2.06523 R20 2.06505 -0.00059 -0.00008 -0.00086 -0.00094 2.06411 R21 3.02022 0.00266 -0.00287 0.01859 0.01605 3.03627 R22 2.97413 -0.00469 -0.00236 0.00004 -0.00221 2.97191 R23 2.06278 0.00094 0.00094 -0.00090 0.00004 2.06282 R24 2.94623 -0.00535 -0.00254 0.00029 -0.00200 2.94423 R25 2.31270 0.00310 0.00085 0.00043 0.00128 2.31398 R26 2.95221 0.00077 -0.00202 0.00675 0.00469 2.95691 R27 2.91263 -0.00031 0.00028 -0.00136 -0.00107 2.91156 R28 2.89840 0.00188 0.00003 0.00640 0.00636 2.90476 R29 3.55129 -0.00216 -0.00187 -0.00091 -0.00282 3.54847 R30 3.59711 0.00137 -0.00396 0.01723 0.01320 3.61030 R31 2.91080 0.00133 -0.00142 0.00905 0.00755 2.91835 R32 2.06376 0.00070 0.00135 -0.00351 -0.00216 2.06160 R33 2.06696 -0.00007 0.00051 -0.00161 -0.00110 2.06586 R34 2.91261 -0.00102 -0.00155 0.00151 -0.00008 2.91253 R35 2.06943 -0.00082 0.00033 -0.00260 -0.00226 2.06717 R36 2.07270 0.00006 0.00013 -0.00014 -0.00001 2.07269 R37 2.06988 -0.00031 0.00062 -0.00284 -0.00222 2.06766 R38 2.06387 0.00018 0.00102 -0.00325 -0.00223 2.06164 R39 2.05733 0.00173 0.00126 -0.00221 -0.00095 2.05638 R40 2.06665 0.00059 0.00014 0.00070 0.00083 2.06748 R41 2.06695 0.00019 0.00020 -0.00006 0.00014 2.06709 R42 2.06212 -0.00057 0.00073 -0.00371 -0.00299 2.05914 R43 2.07059 -0.00005 0.00041 -0.00175 -0.00134 2.06925 R44 2.06844 0.00016 -0.00006 0.00079 0.00073 2.06917 R45 2.06938 0.00011 -0.00003 0.00051 0.00048 2.06986 R46 2.05634 0.00113 0.00112 -0.00272 -0.00160 2.05474 R47 2.06936 0.00002 0.00018 -0.00053 -0.00035 2.06901 R48 2.07302 -0.00039 -0.00009 -0.00051 -0.00060 2.07242 R49 2.05685 -0.00014 0.00044 -0.00187 -0.00143 2.05542 R50 3.45303 -0.00027 -0.00282 0.00753 0.00477 3.45781 R51 3.46663 -0.00006 -0.00448 0.01602 0.01155 3.47818 R52 2.87816 -0.00084 -0.00095 0.00105 0.00015 2.87831 R53 2.06747 -0.00022 0.00026 -0.00133 -0.00107 2.06640 R54 2.06778 -0.00018 0.00004 -0.00052 -0.00048 2.06731 R55 2.06824 -0.00019 0.00037 -0.00190 -0.00153 2.06670 R56 2.06608 -0.00022 0.00027 -0.00122 -0.00095 2.06513 A1 1.66011 0.00023 0.00220 -0.00354 -0.00156 1.65856 A2 1.93319 0.00035 0.00123 0.00307 0.00445 1.93764 A3 1.99984 -0.00070 -0.00392 0.00486 0.00096 2.00081 A4 1.96770 -0.00015 -0.00013 0.00303 0.00308 1.97078 A5 2.03739 -0.00010 -0.00049 -0.00209 -0.00260 2.03479 A6 1.86279 0.00035 0.00109 -0.00439 -0.00341 1.85939 A7 1.78240 0.00007 0.00175 0.00412 0.00590 1.78829 A8 1.98294 -0.00174 -0.00141 -0.00189 -0.00379 1.97915 A9 1.93359 0.00021 0.00146 -0.01250 -0.01115 1.92244 A10 1.95375 0.00190 -0.00186 0.02147 0.01957 1.97332 A11 1.95098 0.00009 -0.00240 0.00674 0.00446 1.95544 A12 1.86221 -0.00049 0.00225 -0.01667 -0.01432 1.84789 A13 2.16153 -0.00254 -0.00107 -0.00894 -0.01084 2.15069 A14 1.85338 0.00038 0.00233 -0.00088 0.00170 1.85508 A15 2.22193 0.00206 -0.00265 0.00800 0.00586 2.22779 A16 1.81150 -0.00022 0.00043 0.00230 0.00240 1.81389 A17 1.95790 0.00011 0.00140 -0.00393 -0.00243 1.95547 A18 1.91672 0.00013 0.00043 -0.00200 -0.00145 1.91527 A19 1.95282 -0.00015 0.00180 -0.00607 -0.00429 1.94854 A20 1.94661 -0.00001 0.00011 -0.00627 -0.00595 1.94066 A21 1.87895 0.00013 -0.00395 0.01500 0.01099 1.88994 A22 2.21265 0.00279 -0.00471 0.01791 0.01371 2.22636 A23 2.05812 -0.00119 0.00307 -0.01220 -0.00950 2.04862 A24 2.00297 -0.00162 0.00105 -0.00768 -0.00691 1.99606 A25 2.05020 0.00143 0.00121 0.00485 0.00513 2.05533 A26 1.92002 -0.00241 0.00087 -0.02134 -0.02030 1.89971 A27 1.85010 0.00179 0.00003 0.01673 0.01707 1.86718 A28 1.95171 0.00009 -0.00184 -0.00291 -0.00443 1.94729 A29 1.81500 -0.00084 0.00299 -0.00465 -0.00169 1.81331 A30 1.86127 0.00009 -0.00362 0.01126 0.00766 1.86893 A31 1.94297 -0.00378 0.00072 -0.01896 -0.01927 1.92370 A32 1.93287 -0.00010 -0.00120 -0.00267 -0.00395 1.92893 A33 1.92605 0.00256 0.00110 0.00914 0.01080 1.93685 A34 1.86136 0.00102 0.00181 -0.00261 -0.00030 1.86105 A35 1.93030 0.00071 -0.00076 0.00510 0.00433 1.93464 A36 1.86791 -0.00034 -0.00177 0.01076 0.00884 1.87675 A37 1.99713 0.00108 0.00282 -0.01106 -0.00902 1.98811 A38 1.96329 -0.00164 -0.00468 0.01216 0.00778 1.97107 A39 1.85801 -0.00142 -0.00522 -0.00039 -0.00545 1.85256 A40 1.97230 0.00040 0.00569 -0.01472 -0.00863 1.96367 A41 1.82241 0.00086 -0.00195 0.02076 0.01905 1.84146 A42 1.83253 0.00077 0.00265 -0.00435 -0.00189 1.83064 A43 2.17173 -0.00580 -0.00519 -0.00424 -0.01169 2.16004 A44 2.05488 0.00632 0.00283 -0.00081 -0.00221 2.05268 A45 2.05067 -0.00072 0.00059 -0.00938 -0.01277 2.03790 A46 1.97117 -0.00039 0.00308 -0.01781 -0.01500 1.95617 A47 1.93941 0.00134 0.00129 0.00477 0.00618 1.94559 A48 1.88611 -0.00040 -0.00219 0.01000 0.00780 1.89391 A49 1.82304 -0.00156 -0.00096 -0.00415 -0.00518 1.81786 A50 1.99623 -0.00050 -0.00448 0.00697 0.00277 1.99901 A51 1.84350 0.00172 0.00352 0.00108 0.00446 1.84796 A52 1.93485 -0.00140 0.00223 -0.00511 -0.00260 1.93225 A53 1.95193 -0.00239 -0.00099 -0.01675 -0.01774 1.93419 A54 1.92275 0.00119 -0.00132 0.01019 0.00870 1.93146 A55 1.90750 0.00212 -0.00540 0.02340 0.01790 1.92540 A56 1.89506 0.00144 0.00143 0.01025 0.01162 1.90668 A57 1.84908 -0.00080 0.00414 -0.02167 -0.01772 1.83136 A58 1.96414 0.00119 0.00590 -0.00811 -0.00204 1.96210 A59 1.86275 -0.00008 0.00325 -0.01424 -0.01110 1.85166 A60 1.90799 0.00022 0.00169 -0.00061 0.00095 1.90894 A61 1.91339 -0.00150 -0.00093 -0.00979 -0.01075 1.90264 A62 1.93121 -0.00012 -0.00447 0.01431 0.00983 1.94103 A63 1.88138 0.00026 -0.00588 0.01861 0.01284 1.89423 A64 2.03248 -0.00221 -0.00219 -0.00091 -0.00311 2.02937 A65 1.86275 0.00077 0.00539 -0.01426 -0.00894 1.85381 A66 1.88938 0.00142 0.00084 0.00416 0.00508 1.89447 A67 1.90966 0.00075 0.00130 -0.00355 -0.00219 1.90747 A68 1.92096 -0.00007 -0.00412 0.01194 0.00770 1.92865 A69 1.83808 -0.00050 -0.00095 0.00224 0.00132 1.83939 A70 1.96971 0.00044 0.00221 -0.00095 0.00148 1.97119 A71 1.91323 0.00044 0.00133 0.00049 0.00184 1.91507 A72 1.89936 -0.00049 -0.00071 -0.00457 -0.00540 1.89396 A73 1.88109 -0.00011 0.00258 -0.00701 -0.00444 1.87664 A74 1.93134 -0.00057 -0.00111 -0.00519 -0.00641 1.92493 A75 1.86623 0.00030 -0.00469 0.01844 0.01378 1.88001 A76 1.96736 -0.00095 -0.00001 -0.00509 -0.00510 1.96226 A77 1.95155 -0.00018 -0.00045 0.00105 0.00060 1.95215 A78 1.90155 0.00074 0.00204 -0.00183 0.00022 1.90177 A79 1.89404 0.00019 -0.00019 -0.00112 -0.00131 1.89273 A80 1.87429 0.00016 -0.00142 0.00551 0.00409 1.87838 A81 1.87106 0.00010 -0.00003 0.00202 0.00199 1.87306 A82 1.98134 0.00090 0.00099 0.00073 0.00171 1.98305 A83 1.92697 -0.00051 0.00278 -0.01345 -0.01066 1.91631 A84 1.91200 0.00031 -0.00086 0.00563 0.00476 1.91676 A85 1.88087 -0.00017 -0.00149 0.00475 0.00326 1.88413 A86 1.87580 -0.00049 -0.00159 0.00404 0.00243 1.87823 A87 1.88373 -0.00008 0.00000 -0.00141 -0.00140 1.88233 A88 1.91204 0.00079 -0.00027 0.00584 0.00558 1.91762 A89 1.97973 -0.00055 0.00020 -0.00292 -0.00272 1.97701 A90 1.93388 -0.00034 0.00131 -0.00663 -0.00532 1.92856 A91 1.87859 -0.00008 -0.00081 0.00217 0.00136 1.87995 A92 1.87757 -0.00005 0.00064 -0.00180 -0.00115 1.87642 A93 1.87845 0.00025 -0.00112 0.00353 0.00240 1.88085 A94 1.80558 -0.00006 0.00083 -0.00109 -0.00063 1.80495 A95 1.92532 -0.00021 -0.00094 0.00128 0.00042 1.92574 A96 1.96216 0.00031 0.00232 -0.00483 -0.00237 1.95979 A97 1.95229 0.00017 -0.00164 0.00397 0.00265 1.95493 A98 1.95265 -0.00030 0.00031 -0.00324 -0.00304 1.94961 A99 1.86748 0.00010 -0.00086 0.00375 0.00284 1.87032 A100 1.66903 0.00089 0.00058 0.00222 0.00238 1.67141 A101 1.72205 -0.00001 -0.00223 0.01081 0.00809 1.73014 A102 1.86547 -0.00054 0.00211 -0.00968 -0.00765 1.85782 A103 1.93322 -0.00046 -0.00122 0.00049 -0.00074 1.93248 A104 1.87466 0.00022 0.00322 -0.01136 -0.00808 1.86658 A105 1.93965 0.00082 -0.00044 0.00490 0.00445 1.94410 A106 1.95011 -0.00006 -0.00115 0.00505 0.00389 1.95399 A107 1.89978 -0.00001 -0.00236 0.00969 0.00728 1.90707 A108 1.87691 0.00029 0.00067 -0.00112 -0.00056 1.87634 A109 1.88069 -0.00011 0.00359 -0.01467 -0.01104 1.86965 A110 1.92574 -0.00053 -0.00159 0.00288 0.00129 1.92703 A111 1.95205 0.00006 0.00047 -0.00415 -0.00365 1.94841 A112 1.92839 0.00001 -0.00003 0.00354 0.00350 1.93189 A113 1.89955 0.00025 -0.00302 0.01290 0.00986 1.90941 D1 0.89067 -0.00027 -0.00399 -0.01255 -0.01644 0.87423 D2 -1.21651 -0.00171 -0.00215 -0.04007 -0.04192 -1.25843 D3 2.97072 -0.00003 -0.00514 -0.00815 -0.01314 2.95759 D4 -1.14580 -0.00031 -0.00526 -0.01514 -0.02043 -1.16623 D5 3.03021 -0.00175 -0.00342 -0.04266 -0.04591 2.98431 D6 0.93426 -0.00007 -0.00641 -0.01074 -0.01712 0.91713 D7 3.02909 -0.00053 -0.00482 -0.01519 -0.02003 3.00906 D8 0.92192 -0.00197 -0.00297 -0.04270 -0.04551 0.87641 D9 -1.17404 -0.00029 -0.00596 -0.01078 -0.01673 -1.19076 D10 1.97239 0.00033 0.00501 -0.02063 -0.01577 1.95661 D11 -0.86677 0.00018 0.00969 -0.01670 -0.00716 -0.87393 D12 -2.30273 0.00080 0.00747 -0.01807 -0.01064 -2.31337 D13 1.14131 0.00064 0.01216 -0.01414 -0.00203 1.13927 D14 -0.13682 0.00106 0.00847 -0.02330 -0.01488 -0.15169 D15 -2.97597 0.00091 0.01316 -0.01937 -0.00627 -2.98224 D16 1.03181 0.00025 0.00168 0.00163 0.00326 1.03508 D17 -1.08233 0.00022 0.00086 0.00484 0.00566 -1.07667 D18 3.12865 0.00044 -0.00030 0.01127 0.01093 3.13958 D19 -0.80444 -0.00014 -0.00156 0.00268 0.00115 -0.80329 D20 -2.91858 -0.00017 -0.00238 0.00589 0.00354 -2.91504 D21 1.29239 0.00005 -0.00354 0.01232 0.00882 1.30121 D22 -3.06365 -0.00017 -0.00168 0.00666 0.00498 -3.05867 D23 1.10539 -0.00019 -0.00250 0.00987 0.00737 1.11277 D24 -0.96682 0.00002 -0.00367 0.01630 0.01265 -0.95417 D25 1.14637 0.00014 -0.00319 0.01302 0.00997 1.15635 D26 -0.95298 0.00005 -0.00210 0.00805 0.00609 -0.94689 D27 -3.06794 0.00036 -0.00175 0.01040 0.00878 -3.05916 D28 3.06435 -0.00012 -0.00339 0.01041 0.00688 3.07124 D29 0.96500 -0.00021 -0.00230 0.00545 0.00300 0.96800 D30 -1.14996 0.00010 -0.00195 0.00780 0.00569 -1.14427 D31 -1.00033 -0.00011 -0.00300 0.00916 0.00617 -0.99416 D32 -3.09968 -0.00019 -0.00191 0.00419 0.00229 -3.09739 D33 1.06855 0.00012 -0.00156 0.00654 0.00498 1.07353 D34 -0.61631 0.00044 -0.00265 0.03431 0.03154 -0.58478 D35 -2.72766 0.00070 -0.00585 0.04228 0.03649 -2.69117 D36 1.46679 0.00038 -0.00207 0.02729 0.02521 1.49200 D37 1.51101 -0.00063 -0.00420 0.04538 0.04082 1.55183 D38 -0.60033 -0.00037 -0.00739 0.05335 0.04577 -0.55456 D39 -2.68907 -0.00070 -0.00362 0.03836 0.03449 -2.65458 D40 -2.68406 0.00011 -0.00424 0.04349 0.03917 -2.64489 D41 1.48778 0.00037 -0.00744 0.05146 0.04413 1.53191 D42 -0.60096 0.00004 -0.00366 0.03647 0.03285 -0.56811 D43 1.25268 0.00011 0.00713 -0.01985 -0.01263 1.24004 D44 -1.00642 0.00104 0.00785 0.00074 0.00860 -0.99782 D45 -3.01235 0.00115 0.01164 -0.01103 0.00062 -3.01173 D46 -0.75513 -0.00012 0.00705 -0.03826 -0.03096 -0.78609 D47 -3.01423 0.00080 0.00777 -0.01767 -0.00973 -3.02396 D48 1.26303 0.00091 0.01156 -0.02943 -0.01771 1.24532 D49 -2.89460 -0.00107 0.00967 -0.04861 -0.03879 -2.93339 D50 1.12948 -0.00014 0.01039 -0.02803 -0.01755 1.11193 D51 -0.87645 -0.00003 0.01418 -0.03979 -0.02553 -0.90198 D52 -2.65504 0.00101 0.00113 0.05055 0.05186 -2.60317 D53 0.33093 0.00074 -0.00322 0.03352 0.03018 0.36111 D54 0.11870 0.00063 -0.00357 0.04325 0.03963 0.15833 D55 3.10466 0.00036 -0.00792 0.02621 0.01795 3.12262 D56 0.51145 -0.00001 -0.01118 0.03919 0.02815 0.53960 D57 -1.57918 -0.00007 -0.00927 0.03452 0.02519 -1.55398 D58 2.62114 -0.00026 -0.00905 0.03208 0.02288 2.64402 D59 -2.31389 0.00090 -0.00671 0.04727 0.04114 -2.27275 D60 1.87867 0.00084 -0.00480 0.04260 0.03819 1.91685 D61 -0.20420 0.00065 -0.00458 0.04016 0.03587 -0.16833 D62 0.07929 -0.00003 0.00768 -0.04149 -0.03380 0.04550 D63 2.15135 -0.00024 0.00624 -0.03867 -0.03236 2.11899 D64 -2.03683 -0.00020 0.00422 -0.03334 -0.02900 -2.06583 D65 2.19406 -0.00012 0.01060 -0.04801 -0.03751 2.15655 D66 -2.01707 -0.00032 0.00917 -0.04519 -0.03607 -2.05314 D67 0.07793 -0.00029 0.00714 -0.03986 -0.03271 0.04522 D68 -1.98326 -0.00006 0.00687 -0.03740 -0.03056 -2.01382 D69 0.08880 -0.00026 0.00543 -0.03457 -0.02913 0.05967 D70 2.18380 -0.00023 0.00340 -0.02924 -0.02576 2.15804 D71 1.99656 0.00128 -0.01173 0.07182 0.05934 2.05589 D72 -2.21891 0.00006 -0.00979 0.05464 0.04436 -2.17455 D73 -0.15379 0.00119 -0.01204 0.07206 0.05971 -0.09408 D74 -0.99363 0.00152 -0.00770 0.08883 0.08073 -0.91290 D75 1.07409 0.00030 -0.00575 0.07165 0.06576 1.13984 D76 3.13921 0.00144 -0.00801 0.08907 0.08111 -3.06287 D77 -2.22730 0.00211 0.01077 0.02986 0.04078 -2.18652 D78 1.03400 0.00409 0.02521 0.17641 0.20178 1.23579 D79 0.01684 0.00001 0.01135 0.00035 0.01174 0.02858 D80 -3.00504 0.00199 0.02579 0.14691 0.17274 -2.83230 D81 2.01860 -0.00031 0.00792 0.00962 0.01773 2.03633 D82 -1.00328 0.00167 0.02236 0.15618 0.17873 -0.82455 D83 -0.72139 -0.00163 0.01317 -0.06747 -0.05442 -0.77582 D84 -3.00317 -0.00166 0.00680 -0.04747 -0.04098 -3.04414 D85 1.28206 -0.00091 0.00895 -0.04827 -0.03946 1.24259 D86 -2.83158 0.00004 0.01306 -0.05151 -0.03848 -2.87006 D87 1.16983 0.00002 0.00669 -0.03152 -0.02503 1.14480 D88 -0.82813 0.00077 0.00884 -0.03232 -0.02352 -0.85165 D89 1.42652 -0.00050 0.01454 -0.06544 -0.05107 1.37544 D90 -0.85526 -0.00052 0.00817 -0.04544 -0.03762 -0.89288 D91 -2.85322 0.00023 0.01032 -0.04624 -0.03611 -2.88933 D92 -0.42462 -0.00019 -0.02259 0.03876 0.01597 -0.40865 D93 -2.46667 0.00113 -0.02427 0.05237 0.02808 -2.43859 D94 1.80156 -0.00144 -0.02792 0.04264 0.01462 1.81618 D95 1.85275 -0.00116 -0.02114 0.03181 0.01061 1.86336 D96 -0.18930 0.00016 -0.02282 0.04542 0.02272 -0.16658 D97 -2.20426 -0.00241 -0.02648 0.03568 0.00927 -2.19499 D98 -2.44878 0.00044 -0.01646 0.03176 0.01522 -2.43356 D99 1.79235 0.00176 -0.01814 0.04537 0.02734 1.81968 D100 -0.22261 -0.00081 -0.02179 0.03563 0.01388 -0.20873 D101 1.53276 0.00058 0.03403 -0.07187 -0.03808 1.49469 D102 -0.60085 0.00054 0.04007 -0.08655 -0.04678 -0.64763 D103 -2.65239 0.00227 0.03639 -0.05570 -0.01941 -2.67180 D104 -0.76152 0.00020 0.02911 -0.05377 -0.02447 -0.78599 D105 -2.89513 0.00016 0.03515 -0.06844 -0.03318 -2.92831 D106 1.33652 0.00188 0.03147 -0.03759 -0.00581 1.33071 D107 -2.73702 -0.00146 0.02710 -0.06890 -0.04184 -2.77886 D108 1.41256 -0.00150 0.03314 -0.08357 -0.05055 1.36201 D109 -0.63898 0.00022 0.02946 -0.05272 -0.02318 -0.66216 D110 2.27583 -0.00026 -0.00157 0.01841 0.01644 2.29227 D111 -1.89773 0.00015 0.00109 0.01169 0.01250 -1.88523 D112 0.10887 0.00101 0.00253 0.01388 0.01602 0.12489 D113 -0.98521 -0.00180 -0.01577 -0.12728 -0.14264 -1.12785 D114 1.12441 -0.00139 -0.01310 -0.13400 -0.14659 0.97783 D115 3.13101 -0.00052 -0.01167 -0.13182 -0.14306 2.98795 D116 0.89423 -0.00031 0.00390 -0.01335 -0.00940 0.88484 D117 -1.24371 -0.00040 -0.00055 0.00304 0.00239 -1.24131 D118 3.06857 -0.00087 -0.00251 0.00545 0.00288 3.07146 D119 -1.23639 0.00039 0.00008 0.00803 0.00847 -1.22792 D120 2.90886 0.00030 -0.00437 0.02442 0.02026 2.92911 D121 0.93795 -0.00017 -0.00633 0.02683 0.02075 0.95870 D122 2.93541 0.00089 0.00400 0.00158 0.00573 2.94114 D123 0.79747 0.00080 -0.00044 0.01797 0.01752 0.81499 D124 -1.17343 0.00034 -0.00240 0.02037 0.01800 -1.15543 D125 -1.05397 0.00085 0.00609 -0.01752 -0.01128 -1.06525 D126 3.08970 0.00144 0.00667 -0.01306 -0.00624 3.08346 D127 1.02474 0.00095 0.00567 -0.01503 -0.00921 1.01553 D128 1.15770 -0.00036 0.00513 -0.02787 -0.02282 1.13488 D129 -0.98181 0.00023 0.00572 -0.02341 -0.01778 -0.99959 D130 -3.04677 -0.00026 0.00471 -0.02538 -0.02075 -3.06752 D131 -3.13088 -0.00142 0.00383 -0.02865 -0.02489 3.12742 D132 1.01279 -0.00083 0.00442 -0.02420 -0.01985 0.99294 D133 -1.05217 -0.00132 0.00342 -0.02617 -0.02282 -1.07499 D134 1.10911 0.00028 -0.01521 0.02589 0.01072 1.11983 D135 -0.99048 0.00148 -0.01987 0.05210 0.03221 -0.95827 D136 -3.02081 0.00111 -0.01558 0.03823 0.02264 -2.99817 D137 -3.01477 -0.00222 -0.01868 0.01743 -0.00117 -3.01594 D138 1.16882 -0.00103 -0.02334 0.04364 0.02033 1.18914 D139 -0.86151 -0.00140 -0.01905 0.02977 0.01076 -0.85075 D140 -1.00534 -0.00126 -0.01591 0.00981 -0.00610 -1.01144 D141 -3.10494 -0.00006 -0.02057 0.03602 0.01540 -3.08954 D142 1.14792 -0.00043 -0.01628 0.02215 0.00583 1.15375 D143 -2.55973 -0.00075 0.01493 -0.05548 -0.04066 -2.60039 D144 1.57427 0.00116 0.01652 -0.05413 -0.03775 1.53652 D145 -0.46449 -0.00115 0.01537 -0.06613 -0.05057 -0.51506 D146 2.15621 -0.00145 -0.01482 0.04138 0.02628 2.18249 D147 -2.00509 -0.00152 -0.01198 0.04794 0.03614 -1.96895 D148 0.04203 0.00124 -0.01539 0.06888 0.05331 0.09533 D149 -0.41839 0.00005 -0.00521 0.01268 0.00739 -0.41100 D150 1.67837 0.00051 0.00051 0.00350 0.00400 1.68236 D151 -2.56938 0.00084 -0.00478 0.02331 0.01849 -2.55089 D152 1.65176 -0.00029 0.00208 -0.01684 -0.01473 1.63702 D153 -2.53468 0.00016 0.00781 -0.02602 -0.01812 -2.55280 D154 -0.49924 0.00049 0.00252 -0.00621 -0.00363 -0.50287 D155 -2.55865 -0.00099 -0.00829 0.00875 0.00036 -2.55829 D156 -0.46189 -0.00053 -0.00257 -0.00043 -0.00303 -0.46493 D157 1.57354 -0.00020 -0.00786 0.01938 0.01146 1.58500 D158 -0.58414 0.00062 0.00991 -0.01465 -0.00471 -0.58885 D159 -2.69925 -0.00013 0.00498 -0.00984 -0.00489 -2.70414 D160 1.54900 -0.00012 0.00973 -0.02507 -0.01534 1.53366 D161 1.52910 0.00066 0.01653 -0.03700 -0.02040 1.50870 D162 -0.58601 -0.00010 0.01160 -0.03220 -0.02058 -0.60659 D163 -2.62095 -0.00008 0.01636 -0.04743 -0.03103 -2.65198 D164 -2.74229 0.00045 0.01381 -0.02963 -0.01573 -2.75802 D165 1.42579 -0.00030 0.00889 -0.02482 -0.01591 1.40988 D166 -0.60915 -0.00028 0.01364 -0.04005 -0.02636 -0.63551 D167 0.84885 0.00074 -0.01094 0.04364 0.03267 0.88152 D168 -1.26651 0.00035 -0.01101 0.04347 0.03247 -1.23405 D169 2.94406 0.00049 -0.00939 0.03833 0.02895 2.97301 D170 0.51238 -0.00080 0.00962 -0.04699 -0.03745 0.47492 D171 2.61946 -0.00062 0.01260 -0.06074 -0.04816 2.57130 D172 -1.59201 -0.00069 0.01018 -0.05230 -0.04212 -1.63413 D173 -0.90241 0.00054 -0.00075 0.01136 0.01071 -0.89170 D174 -2.96392 0.00045 -0.00584 0.03234 0.02654 -2.93738 D175 1.20030 0.00009 -0.00229 0.01625 0.01400 1.21429 D176 1.20886 0.00012 -0.00116 0.00869 0.00756 1.21642 D177 -0.85265 0.00003 -0.00626 0.02967 0.02339 -0.82926 D178 -2.97161 -0.00033 -0.00270 0.01359 0.01084 -2.96077 D179 -2.94850 0.00064 -0.00529 0.02816 0.02294 -2.92556 D180 1.27318 0.00055 -0.01039 0.04914 0.03877 1.31195 D181 -0.84578 0.00018 -0.00683 0.03306 0.02623 -0.81956 Item Value Threshold Converged? Maximum Force 0.006324 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.262988 0.001800 NO RMS Displacement 0.063540 0.001200 NO Predicted change in Energy=-2.762744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.754846 -0.533444 0.662057 2 6 0 -3.732294 0.643120 -0.391487 3 6 0 -2.551203 -1.263764 0.072779 4 6 0 -3.664451 -0.119836 -1.745290 5 6 0 -1.375172 -1.370079 0.705494 6 6 0 -2.534173 1.642717 -0.186432 7 6 0 -0.011508 -1.454892 0.090520 8 6 0 0.860764 -0.224043 0.531461 9 6 0 -1.112161 1.143000 -0.531442 10 6 0 0.084614 1.181228 0.465398 11 6 0 2.258423 -0.174312 -0.187819 12 6 0 2.145363 0.534637 -1.547004 13 6 0 1.006048 2.319142 -0.086400 14 6 0 1.744935 2.019402 -1.405351 15 8 0 -0.839846 0.978322 -1.713870 16 1 0 -4.643756 1.245611 -0.304160 17 1 0 -1.373077 -1.230087 1.784161 18 1 0 0.510906 -2.349337 0.438970 19 1 0 -0.076646 -1.515072 -0.998153 20 1 0 1.093683 -0.379500 1.586529 21 6 0 -0.290540 1.600790 1.899650 22 1 0 1.366004 0.007454 -2.099137 23 1 0 3.088023 0.429287 -2.090506 24 1 0 1.738561 2.526900 0.699017 25 1 0 0.410891 3.235766 -0.179190 26 1 0 2.640470 2.647513 -1.431387 27 1 0 1.122429 2.293256 -2.258411 28 6 0 -5.066322 -1.349120 0.555527 29 1 0 -5.223914 -1.796232 -0.425588 30 1 0 -5.923372 -0.703486 0.773813 31 1 0 -5.060432 -2.159476 1.291882 32 6 0 -3.637482 -0.085640 2.121709 33 1 0 -4.526749 0.485960 2.408435 34 1 0 -2.767656 0.538745 2.310945 35 1 0 -3.575989 -0.954205 2.785456 36 6 0 -2.818135 -1.391597 -1.418224 37 1 0 -2.582360 2.047003 0.823219 38 1 0 -2.693782 2.479827 -0.876561 39 1 0 -3.368130 -2.316675 -1.629018 40 1 0 -1.899929 -1.424395 -2.000351 41 1 0 -3.203077 0.478981 -2.529171 42 1 0 -4.672477 -0.388710 -2.067996 43 16 0 2.956446 -1.903262 -0.410339 44 16 0 3.541272 0.738931 0.893965 45 6 0 4.714109 -1.408429 -0.292442 46 6 0 4.840386 -0.562804 0.968079 47 1 0 5.018764 -0.848150 -1.180699 48 1 0 5.301004 -2.329370 -0.227659 49 1 0 5.806063 -0.051650 1.015666 50 1 0 4.711607 -1.179359 1.861126 51 1 0 -0.949202 0.882340 2.383542 52 1 0 -0.772111 2.582870 1.923813 53 1 0 0.621408 1.670464 2.499660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5000990 0.1473035 0.1398203 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.0049842131 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2526.9244344522 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.42D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.011217 -0.001415 0.000686 Ang= -1.30 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 26373675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2956. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2952 1076. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2956. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2821 1540. Error on total polarization charges = 0.01171 SCF Done: E(RB3LYP) = -1651.87827000 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000634322 0.000345445 -0.000901033 2 6 0.001118482 -0.000299677 -0.001973635 3 6 -0.001579909 -0.000983779 0.002771135 4 6 0.001361682 -0.002084365 -0.003619882 5 6 0.001509972 -0.000213077 -0.001691642 6 6 -0.005974759 -0.003423800 0.000511133 7 6 0.000632176 0.003056673 -0.002090698 8 6 0.001566020 0.002435227 0.000157705 9 6 0.013461669 0.003506473 0.000784580 10 6 -0.002592757 -0.000120780 -0.000558375 11 6 -0.001810847 -0.000617271 -0.000259584 12 6 0.000712275 -0.002917981 -0.002831043 13 6 -0.002503630 -0.000595979 0.000621956 14 6 0.000355948 -0.000521372 -0.001477598 15 8 -0.011688118 -0.003871625 0.005273131 16 1 -0.000524815 -0.000361496 0.000909086 17 1 0.001224689 0.000560238 -0.000569666 18 1 -0.002089407 0.000265112 -0.000693902 19 1 0.000798075 0.000509591 -0.000376631 20 1 -0.000793111 -0.002482361 0.000279862 21 6 -0.001284703 0.001370797 -0.000096610 22 1 -0.000739381 0.001305571 0.001551279 23 1 0.000551334 0.000652714 0.001233006 24 1 0.000974396 0.000465308 0.000168665 25 1 -0.000498034 0.000843461 0.000311507 26 1 0.000272377 0.000852287 0.000272517 27 1 0.000272712 0.000511055 -0.000099134 28 6 0.001479108 0.000397746 0.000175489 29 1 -0.000493938 0.000089825 0.000769380 30 1 -0.000261798 -0.000450790 0.000676036 31 1 -0.000049918 0.000364205 0.000031813 32 6 0.000079231 0.000149808 0.001214958 33 1 0.000055422 0.000169066 -0.000071799 34 1 0.000421906 -0.000770657 0.000133170 35 1 -0.000018215 0.000000098 -0.000285162 36 6 0.004597368 0.002881520 -0.002494523 37 1 0.000500123 -0.000300557 -0.000191434 38 1 -0.000884493 -0.000571694 0.000079320 39 1 0.000708772 0.000098366 -0.000370046 40 1 -0.000239265 0.002208586 -0.000822981 41 1 0.000690547 0.000869876 -0.000204477 42 1 0.000144502 0.000671911 0.000954652 43 16 0.001728264 -0.000609178 0.002656123 44 16 -0.001046022 -0.001495131 -0.000909480 45 6 0.000181358 -0.002286233 0.000273087 46 6 0.000060205 0.001016546 0.001625583 47 1 -0.000345232 -0.000089545 0.000135279 48 1 0.000243088 0.000270880 -0.000067188 49 1 0.000106067 0.000047890 -0.000355759 50 1 0.000580887 0.000083064 0.000043249 51 1 -0.000345358 -0.000505255 -0.000789422 52 1 0.000062428 0.000076297 0.000397248 53 1 -0.000053051 -0.000503034 -0.000209245 ------------------------------------------------------------------- Cartesian Forces: Max 0.013461669 RMS 0.001993464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007645220 RMS 0.001593684 Search for a local minimum. Step number 4 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 1.46D-03 DEPred=-2.76D-03 R=-5.28D-01 Trust test=-5.28D-01 RLast= 5.59D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63920. Iteration 1 RMS(Cart)= 0.04091547 RMS(Int)= 0.00070309 Iteration 2 RMS(Cart)= 0.00111071 RMS(Int)= 0.00009214 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00009214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98479 -0.00336 -0.00826 0.00000 -0.00818 2.97661 R2 2.88415 0.00113 0.00049 0.00000 0.00055 2.88470 R3 2.92550 0.00046 -0.00046 0.00000 -0.00046 2.92505 R4 2.89374 -0.00008 -0.00031 0.00000 -0.00031 2.89343 R5 2.93941 -0.00290 -0.00547 0.00000 -0.00550 2.93391 R6 2.97398 -0.00662 -0.00974 0.00000 -0.00978 2.96421 R7 2.07129 0.00045 0.00076 0.00000 0.00076 2.07204 R8 2.53158 -0.00056 0.00102 0.00000 0.00107 2.53266 R9 2.87256 -0.00223 0.00001 0.00000 0.00001 2.87257 R10 2.95221 -0.00101 -0.00172 0.00000 -0.00177 2.95044 R11 2.05791 0.00099 0.00091 0.00000 0.00091 2.05882 R12 2.06365 0.00049 0.00148 0.00000 0.00148 2.06514 R13 2.83142 -0.00071 0.00225 0.00000 0.00228 2.83370 R14 2.05548 0.00045 -0.00008 0.00000 -0.00008 2.05540 R15 2.92197 -0.00096 -0.00235 0.00000 -0.00239 2.91959 R16 2.05726 0.00059 -0.00023 0.00000 -0.00023 2.05702 R17 2.07225 -0.00077 0.00011 0.00000 0.00011 2.07236 R18 2.97010 -0.00712 -0.00525 0.00000 -0.00522 2.96488 R19 2.06523 0.00194 0.00092 0.00000 0.00092 2.06615 R20 2.06411 -0.00017 0.00060 0.00000 0.00060 2.06471 R21 3.03627 -0.00167 -0.01026 0.00000 -0.01029 3.02598 R22 2.97191 -0.00484 0.00141 0.00000 0.00142 2.97333 R23 2.06282 0.00119 -0.00003 0.00000 -0.00003 2.06279 R24 2.94423 0.00382 0.00128 0.00000 0.00122 2.94545 R25 2.31398 0.00390 -0.00082 0.00000 -0.00082 2.31316 R26 2.95691 0.00066 -0.00300 0.00000 -0.00300 2.95390 R27 2.91156 -0.00096 0.00069 0.00000 0.00069 2.91224 R28 2.90476 -0.00040 -0.00406 0.00000 -0.00407 2.90069 R29 3.54847 -0.00283 0.00180 0.00000 0.00181 3.55028 R30 3.61030 -0.00056 -0.00844 0.00000 -0.00842 3.60189 R31 2.91835 -0.00082 -0.00483 0.00000 -0.00483 2.91352 R32 2.06160 0.00138 0.00138 0.00000 0.00138 2.06298 R33 2.06586 -0.00003 0.00070 0.00000 0.00070 2.06656 R34 2.91253 -0.00076 0.00005 0.00000 0.00005 2.91258 R35 2.06717 0.00016 0.00145 0.00000 0.00145 2.06862 R36 2.07269 -0.00028 0.00000 0.00000 0.00000 2.07270 R37 2.06766 0.00057 0.00142 0.00000 0.00142 2.06908 R38 2.06164 0.00005 0.00143 0.00000 0.00143 2.06307 R39 2.05638 0.00053 0.00061 0.00000 0.00061 2.05699 R40 2.06748 0.00023 -0.00053 0.00000 -0.00053 2.06695 R41 2.06709 0.00012 -0.00009 0.00000 -0.00009 2.06700 R42 2.05914 0.00084 0.00191 0.00000 0.00191 2.06105 R43 2.06925 0.00043 0.00086 0.00000 0.00086 2.07011 R44 2.06917 -0.00025 -0.00047 0.00000 -0.00047 2.06870 R45 2.06986 -0.00010 -0.00031 0.00000 -0.00031 2.06956 R46 2.05474 -0.00026 0.00102 0.00000 0.00102 2.05576 R47 2.06901 0.00015 0.00023 0.00000 0.00023 2.06924 R48 2.07242 -0.00077 0.00039 0.00000 0.00039 2.07280 R49 2.05542 0.00235 0.00092 0.00000 0.00092 2.05633 R50 3.45781 -0.00102 -0.00305 0.00000 -0.00306 3.45474 R51 3.47818 -0.00132 -0.00738 0.00000 -0.00739 3.47079 R52 2.87831 -0.00052 -0.00010 0.00000 -0.00012 2.87819 R53 2.06640 -0.00013 0.00068 0.00000 0.00068 2.06709 R54 2.06731 -0.00013 0.00030 0.00000 0.00030 2.06761 R55 2.06670 0.00030 0.00098 0.00000 0.00098 2.06768 R56 2.06513 -0.00025 0.00061 0.00000 0.00061 2.06574 A1 1.65856 -0.00053 0.00099 0.00000 0.00105 1.65961 A2 1.93764 -0.00115 -0.00284 0.00000 -0.00288 1.93477 A3 2.00081 0.00089 -0.00061 0.00000 -0.00062 2.00018 A4 1.97078 0.00065 -0.00197 0.00000 -0.00201 1.96877 A5 2.03479 0.00030 0.00166 0.00000 0.00166 2.03645 A6 1.85939 -0.00022 0.00218 0.00000 0.00220 1.86159 A7 1.78829 0.00154 -0.00377 0.00000 -0.00376 1.78453 A8 1.97915 0.00421 0.00242 0.00000 0.00253 1.98167 A9 1.92244 -0.00171 0.00713 0.00000 0.00715 1.92959 A10 1.97332 -0.00707 -0.01251 0.00000 -0.01251 1.96081 A11 1.95544 0.00134 -0.00285 0.00000 -0.00288 1.95256 A12 1.84789 0.00170 0.00915 0.00000 0.00914 1.85703 A13 2.15069 0.00379 0.00693 0.00000 0.00711 2.15780 A14 1.85508 0.00146 -0.00109 0.00000 -0.00111 1.85396 A15 2.22779 -0.00555 -0.00374 0.00000 -0.00387 2.22392 A16 1.81389 0.00047 -0.00153 0.00000 -0.00145 1.81244 A17 1.95547 -0.00081 0.00156 0.00000 0.00154 1.95701 A18 1.91527 0.00042 0.00093 0.00000 0.00090 1.91617 A19 1.94854 0.00036 0.00274 0.00000 0.00274 1.95127 A20 1.94066 -0.00034 0.00380 0.00000 0.00376 1.94442 A21 1.88994 -0.00010 -0.00702 0.00000 -0.00701 1.88293 A22 2.22636 -0.00390 -0.00876 0.00000 -0.00888 2.21748 A23 2.04862 0.00211 0.00607 0.00000 0.00616 2.05478 A24 1.99606 0.00185 0.00442 0.00000 0.00449 2.00055 A25 2.05533 -0.00490 -0.00328 0.00000 -0.00306 2.05227 A26 1.89971 0.00428 0.01298 0.00000 0.01294 1.91266 A27 1.86718 -0.00225 -0.01091 0.00000 -0.01099 1.85619 A28 1.94729 0.00163 0.00283 0.00000 0.00275 1.95004 A29 1.81331 0.00154 0.00108 0.00000 0.00109 1.81440 A30 1.86893 -0.00041 -0.00490 0.00000 -0.00490 1.86403 A31 1.92370 -0.00058 0.01232 0.00000 0.01261 1.93631 A32 1.92893 -0.00072 0.00252 0.00000 0.00252 1.93145 A33 1.93685 0.00157 -0.00690 0.00000 -0.00705 1.92980 A34 1.86105 0.00213 0.00019 0.00000 0.00006 1.86111 A35 1.93464 -0.00212 -0.00277 0.00000 -0.00278 1.93186 A36 1.87675 -0.00027 -0.00565 0.00000 -0.00561 1.87114 A37 1.98811 0.00045 0.00576 0.00000 0.00593 1.99405 A38 1.97107 -0.00290 -0.00497 0.00000 -0.00509 1.96599 A39 1.85256 0.00028 0.00348 0.00000 0.00346 1.85602 A40 1.96367 0.00138 0.00552 0.00000 0.00551 1.96919 A41 1.84146 0.00049 -0.01218 0.00000 -0.01226 1.82920 A42 1.83064 0.00052 0.00121 0.00000 0.00124 1.83188 A43 2.16004 0.00090 0.00747 0.00000 0.00802 2.16806 A44 2.05268 -0.00487 0.00141 0.00000 0.00241 2.05508 A45 2.03790 0.00488 0.00816 0.00000 0.00912 2.04702 A46 1.95617 0.00127 0.00959 0.00000 0.00969 1.96586 A47 1.94559 -0.00174 -0.00395 0.00000 -0.00394 1.94166 A48 1.89391 0.00014 -0.00499 0.00000 -0.00503 1.88888 A49 1.81786 0.00087 0.00331 0.00000 0.00327 1.82113 A50 1.99901 -0.00134 -0.00177 0.00000 -0.00183 1.99718 A51 1.84796 0.00069 -0.00285 0.00000 -0.00280 1.84516 A52 1.93225 0.00111 0.00166 0.00000 0.00170 1.93395 A53 1.93419 -0.00184 0.01134 0.00000 0.01129 1.94548 A54 1.93146 -0.00073 -0.00556 0.00000 -0.00555 1.92591 A55 1.92540 0.00017 -0.01144 0.00000 -0.01145 1.91395 A56 1.90668 0.00007 -0.00743 0.00000 -0.00746 1.89922 A57 1.83136 0.00122 0.01133 0.00000 0.01140 1.84276 A58 1.96210 -0.00002 0.00130 0.00000 0.00128 1.96338 A59 1.85166 0.00091 0.00709 0.00000 0.00712 1.85878 A60 1.90894 0.00073 -0.00061 0.00000 -0.00060 1.90835 A61 1.90264 -0.00080 0.00687 0.00000 0.00692 1.90956 A62 1.94103 -0.00032 -0.00628 0.00000 -0.00629 1.93475 A63 1.89423 -0.00048 -0.00821 0.00000 -0.00823 1.88600 A64 2.02937 0.00145 0.00199 0.00000 0.00199 2.03136 A65 1.85381 -0.00013 0.00571 0.00000 0.00573 1.85954 A66 1.89447 0.00011 -0.00325 0.00000 -0.00326 1.89121 A67 1.90747 -0.00075 0.00140 0.00000 0.00141 1.90887 A68 1.92865 -0.00089 -0.00492 0.00000 -0.00491 1.92374 A69 1.83939 0.00014 -0.00084 0.00000 -0.00085 1.83855 A70 1.97119 -0.00116 -0.00094 0.00000 -0.00095 1.97024 A71 1.91507 0.00065 -0.00117 0.00000 -0.00119 1.91389 A72 1.89396 0.00006 0.00345 0.00000 0.00347 1.89743 A73 1.87664 0.00066 0.00284 0.00000 0.00284 1.87949 A74 1.92493 0.00033 0.00410 0.00000 0.00410 1.92904 A75 1.88001 -0.00052 -0.00881 0.00000 -0.00881 1.87120 A76 1.96226 0.00036 0.00326 0.00000 0.00326 1.96552 A77 1.95215 -0.00044 -0.00038 0.00000 -0.00038 1.95177 A78 1.90177 0.00053 -0.00014 0.00000 -0.00014 1.90163 A79 1.89273 0.00015 0.00084 0.00000 0.00084 1.89357 A80 1.87838 -0.00069 -0.00261 0.00000 -0.00261 1.87577 A81 1.87306 0.00008 -0.00127 0.00000 -0.00127 1.87178 A82 1.98305 0.00029 -0.00109 0.00000 -0.00109 1.98196 A83 1.91631 0.00102 0.00681 0.00000 0.00681 1.92312 A84 1.91676 -0.00037 -0.00304 0.00000 -0.00304 1.91372 A85 1.88413 -0.00069 -0.00208 0.00000 -0.00208 1.88205 A86 1.87823 -0.00012 -0.00155 0.00000 -0.00155 1.87668 A87 1.88233 -0.00018 0.00090 0.00000 0.00090 1.88322 A88 1.91762 -0.00025 -0.00357 0.00000 -0.00357 1.91405 A89 1.97701 0.00104 0.00174 0.00000 0.00174 1.97875 A90 1.92856 0.00004 0.00340 0.00000 0.00340 1.93196 A91 1.87995 -0.00054 -0.00087 0.00000 -0.00087 1.87908 A92 1.87642 0.00007 0.00073 0.00000 0.00073 1.87715 A93 1.88085 -0.00041 -0.00154 0.00000 -0.00153 1.87932 A94 1.80495 -0.00069 0.00040 0.00000 0.00050 1.80545 A95 1.92574 0.00008 -0.00027 0.00000 -0.00029 1.92545 A96 1.95979 0.00024 0.00152 0.00000 0.00148 1.96126 A97 1.95493 -0.00107 -0.00169 0.00000 -0.00177 1.95317 A98 1.94961 0.00137 0.00194 0.00000 0.00196 1.95157 A99 1.87032 0.00005 -0.00181 0.00000 -0.00180 1.86852 A100 1.67141 -0.00074 -0.00152 0.00000 -0.00138 1.67003 A101 1.73014 -0.00091 -0.00517 0.00000 -0.00502 1.72512 A102 1.85782 0.00053 0.00489 0.00000 0.00493 1.86275 A103 1.93248 -0.00044 0.00047 0.00000 0.00047 1.93295 A104 1.86658 0.00006 0.00516 0.00000 0.00514 1.87172 A105 1.94410 0.00007 -0.00284 0.00000 -0.00284 1.94125 A106 1.95399 -0.00011 -0.00249 0.00000 -0.00248 1.95151 A107 1.90707 -0.00012 -0.00466 0.00000 -0.00464 1.90243 A108 1.87634 0.00027 0.00036 0.00000 0.00040 1.87674 A109 1.86965 -0.00004 0.00705 0.00000 0.00704 1.87669 A110 1.92703 -0.00044 -0.00083 0.00000 -0.00083 1.92621 A111 1.94841 0.00045 0.00233 0.00000 0.00232 1.95073 A112 1.93189 -0.00004 -0.00224 0.00000 -0.00223 1.92966 A113 1.90941 -0.00021 -0.00630 0.00000 -0.00630 1.90311 D1 0.87423 -0.00171 0.01051 0.00000 0.01049 0.88472 D2 -1.25843 0.00362 0.02680 0.00000 0.02674 -1.23169 D3 2.95759 -0.00010 0.00840 0.00000 0.00837 2.96595 D4 -1.16623 -0.00184 0.01306 0.00000 0.01307 -1.15316 D5 2.98431 0.00349 0.02934 0.00000 0.02931 3.01362 D6 0.91713 -0.00023 0.01095 0.00000 0.01094 0.92808 D7 3.00906 -0.00132 0.01280 0.00000 0.01281 3.02187 D8 0.87641 0.00401 0.02909 0.00000 0.02906 0.90547 D9 -1.19076 0.00029 0.01069 0.00000 0.01069 -1.18007 D10 1.95661 0.00017 0.01008 0.00000 0.01012 1.96673 D11 -0.87393 0.00224 0.00458 0.00000 0.00461 -0.86932 D12 -2.31337 -0.00120 0.00680 0.00000 0.00682 -2.30655 D13 1.13927 0.00088 0.00130 0.00000 0.00131 1.14058 D14 -0.15169 -0.00068 0.00951 0.00000 0.00952 -0.14217 D15 -2.98224 0.00140 0.00401 0.00000 0.00402 -2.97822 D16 1.03508 -0.00035 -0.00209 0.00000 -0.00207 1.03300 D17 -1.07667 -0.00041 -0.00361 0.00000 -0.00360 -1.08028 D18 3.13958 -0.00057 -0.00699 0.00000 -0.00698 3.13260 D19 -0.80329 0.00058 -0.00073 0.00000 -0.00074 -0.80403 D20 -2.91504 0.00052 -0.00226 0.00000 -0.00227 -2.91731 D21 1.30121 0.00035 -0.00563 0.00000 -0.00565 1.29556 D22 -3.05867 -0.00012 -0.00318 0.00000 -0.00318 -3.06185 D23 1.11277 -0.00018 -0.00471 0.00000 -0.00471 1.10805 D24 -0.95417 -0.00034 -0.00809 0.00000 -0.00809 -0.96225 D25 1.15635 -0.00034 -0.00637 0.00000 -0.00641 1.14994 D26 -0.94689 -0.00017 -0.00389 0.00000 -0.00393 -0.95081 D27 -3.05916 -0.00039 -0.00561 0.00000 -0.00564 -3.06480 D28 3.07124 -0.00021 -0.00440 0.00000 -0.00437 3.06687 D29 0.96800 -0.00004 -0.00192 0.00000 -0.00189 0.96612 D30 -1.14427 -0.00026 -0.00364 0.00000 -0.00360 -1.14787 D31 -0.99416 0.00070 -0.00394 0.00000 -0.00395 -0.99810 D32 -3.09739 0.00087 -0.00146 0.00000 -0.00147 -3.09885 D33 1.07353 0.00066 -0.00318 0.00000 -0.00318 1.07035 D34 -0.58478 -0.00041 -0.02016 0.00000 -0.02013 -0.60491 D35 -2.69117 -0.00071 -0.02332 0.00000 -0.02334 -2.71451 D36 1.49200 -0.00034 -0.01611 0.00000 -0.01611 1.47588 D37 1.55183 0.00191 -0.02609 0.00000 -0.02602 1.52581 D38 -0.55456 0.00162 -0.02926 0.00000 -0.02922 -0.58378 D39 -2.65458 0.00198 -0.02205 0.00000 -0.02199 -2.67658 D40 -2.64489 0.00009 -0.02504 0.00000 -0.02503 -2.66992 D41 1.53191 -0.00021 -0.02820 0.00000 -0.02823 1.50367 D42 -0.56811 0.00016 -0.02099 0.00000 -0.02101 -0.58912 D43 1.24004 0.00114 0.00808 0.00000 0.00806 1.24810 D44 -0.99782 -0.00102 -0.00550 0.00000 -0.00550 -1.00332 D45 -3.01173 -0.00150 -0.00040 0.00000 -0.00040 -3.01213 D46 -0.78609 0.00115 0.01979 0.00000 0.01973 -0.76635 D47 -3.02396 -0.00102 0.00622 0.00000 0.00618 -3.01778 D48 1.24532 -0.00149 0.01132 0.00000 0.01128 1.25660 D49 -2.93339 0.00265 0.02479 0.00000 0.02475 -2.90863 D50 1.11193 0.00049 0.01122 0.00000 0.01120 1.12313 D51 -0.90198 0.00001 0.01632 0.00000 0.01630 -0.88568 D52 -2.60317 -0.00386 -0.03315 0.00000 -0.03320 -2.63637 D53 0.36111 -0.00317 -0.01929 0.00000 -0.01926 0.34185 D54 0.15833 -0.00456 -0.02533 0.00000 -0.02532 0.13301 D55 3.12262 -0.00387 -0.01147 0.00000 -0.01139 3.11123 D56 0.53960 -0.00213 -0.01799 0.00000 -0.01802 0.52158 D57 -1.55398 -0.00053 -0.01610 0.00000 -0.01609 -1.57007 D58 2.64402 -0.00080 -0.01462 0.00000 -0.01458 2.62944 D59 -2.27275 -0.00223 -0.02630 0.00000 -0.02643 -2.29918 D60 1.91685 -0.00063 -0.02441 0.00000 -0.02450 1.89236 D61 -0.16833 -0.00090 -0.02293 0.00000 -0.02300 -0.19132 D62 0.04550 0.00090 0.02160 0.00000 0.02160 0.06709 D63 2.11899 0.00006 0.02069 0.00000 0.02068 2.13966 D64 -2.06583 0.00033 0.01854 0.00000 0.01851 -2.04732 D65 2.15655 0.00041 0.02397 0.00000 0.02399 2.18054 D66 -2.05314 -0.00043 0.02306 0.00000 0.02307 -2.03007 D67 0.04522 -0.00016 0.02091 0.00000 0.02090 0.06612 D68 -2.01382 0.00030 0.01953 0.00000 0.01954 -1.99428 D69 0.05967 -0.00055 0.01862 0.00000 0.01861 0.07829 D70 2.15804 -0.00027 0.01647 0.00000 0.01645 2.17449 D71 2.05589 -0.00210 -0.03793 0.00000 -0.03774 2.01816 D72 -2.17455 -0.00027 -0.02835 0.00000 -0.02822 -2.20277 D73 -0.09408 -0.00007 -0.03817 0.00000 -0.03809 -0.13217 D74 -0.91290 -0.00282 -0.05160 0.00000 -0.05150 -0.96440 D75 1.13984 -0.00099 -0.04203 0.00000 -0.04199 1.09786 D76 -3.06287 -0.00079 -0.05184 0.00000 -0.05186 -3.11473 D77 -2.18652 -0.00311 -0.02607 0.00000 -0.02610 -2.21261 D78 1.23579 -0.00765 -0.12898 0.00000 -0.12903 1.10675 D79 0.02858 0.00025 -0.00750 0.00000 -0.00750 0.02108 D80 -2.83230 -0.00429 -0.11041 0.00000 -0.11044 -2.94274 D81 2.03633 0.00136 -0.01133 0.00000 -0.01136 2.02497 D82 -0.82455 -0.00317 -0.11424 0.00000 -0.11430 -0.93885 D83 -0.77582 -0.00123 0.03479 0.00000 0.03484 -0.74097 D84 -3.04414 -0.00091 0.02619 0.00000 0.02621 -3.01794 D85 1.24259 -0.00022 0.02522 0.00000 0.02527 1.26786 D86 -2.87006 -0.00132 0.02460 0.00000 0.02463 -2.84543 D87 1.14480 -0.00099 0.01600 0.00000 0.01599 1.16080 D88 -0.85165 -0.00031 0.01503 0.00000 0.01505 -0.83659 D89 1.37544 -0.00110 0.03265 0.00000 0.03273 1.40817 D90 -0.89288 -0.00078 0.02405 0.00000 0.02409 -0.86879 D91 -2.88933 -0.00009 0.02308 0.00000 0.02315 -2.86618 D92 -0.40865 0.00264 -0.01020 0.00000 -0.01014 -0.41879 D93 -2.43859 0.00186 -0.01795 0.00000 -0.01791 -2.45650 D94 1.81618 0.00192 -0.00935 0.00000 -0.00931 1.80688 D95 1.86336 0.00019 -0.00678 0.00000 -0.00676 1.85660 D96 -0.16658 -0.00059 -0.01452 0.00000 -0.01453 -0.18111 D97 -2.19499 -0.00053 -0.00592 0.00000 -0.00593 -2.20092 D98 -2.43356 0.00176 -0.00973 0.00000 -0.00970 -2.44326 D99 1.81968 0.00098 -0.01747 0.00000 -0.01747 1.80222 D100 -0.20873 0.00104 -0.00887 0.00000 -0.00887 -0.21760 D101 1.49469 0.00034 0.02434 0.00000 0.02442 1.51910 D102 -0.64763 0.00063 0.02990 0.00000 0.03000 -0.61763 D103 -2.67180 0.00068 0.01241 0.00000 0.01246 -2.65934 D104 -0.78599 0.00109 0.01564 0.00000 0.01559 -0.77040 D105 -2.92831 0.00138 0.02121 0.00000 0.02117 -2.90714 D106 1.33071 0.00143 0.00371 0.00000 0.00364 1.33435 D107 -2.77886 -0.00045 0.02674 0.00000 0.02676 -2.75209 D108 1.36201 -0.00016 0.03231 0.00000 0.03234 1.39435 D109 -0.66216 -0.00011 0.01482 0.00000 0.01481 -0.64735 D110 2.29227 0.00053 -0.01051 0.00000 -0.01044 2.28183 D111 -1.88523 -0.00035 -0.00799 0.00000 -0.00790 -1.89314 D112 0.12489 0.00037 -0.01024 0.00000 -0.01015 0.11474 D113 -1.12785 0.00360 0.09118 0.00000 0.09107 -1.03678 D114 0.97783 0.00272 0.09370 0.00000 0.09361 1.07143 D115 2.98795 0.00344 0.09145 0.00000 0.09136 3.07931 D116 0.88484 0.00010 0.00601 0.00000 0.00605 0.89089 D117 -1.24131 0.00023 -0.00153 0.00000 -0.00148 -1.24279 D118 3.07146 0.00009 -0.00184 0.00000 -0.00180 3.06966 D119 -1.22792 -0.00103 -0.00541 0.00000 -0.00548 -1.23340 D120 2.92911 -0.00090 -0.01295 0.00000 -0.01301 2.91611 D121 0.95870 -0.00104 -0.01326 0.00000 -0.01332 0.94538 D122 2.94114 -0.00025 -0.00366 0.00000 -0.00367 2.93747 D123 0.81499 -0.00012 -0.01120 0.00000 -0.01120 0.80379 D124 -1.15543 -0.00026 -0.01151 0.00000 -0.01151 -1.16694 D125 -1.06525 -0.00052 0.00721 0.00000 0.00719 -1.05807 D126 3.08346 -0.00065 0.00399 0.00000 0.00397 3.08742 D127 1.01553 -0.00081 0.00589 0.00000 0.00586 1.02139 D128 1.13488 0.00027 0.01459 0.00000 0.01462 1.14950 D129 -0.99959 0.00015 0.01137 0.00000 0.01140 -0.98819 D130 -3.06752 -0.00002 0.01326 0.00000 0.01330 -3.05422 D131 3.12742 0.00108 0.01591 0.00000 0.01590 -3.13987 D132 0.99294 0.00095 0.01269 0.00000 0.01268 1.00562 D133 -1.07499 0.00078 0.01459 0.00000 0.01458 -1.06041 D134 1.11983 -0.00021 -0.00685 0.00000 -0.00683 1.11300 D135 -0.95827 0.00020 -0.02059 0.00000 -0.02057 -0.97884 D136 -2.99817 -0.00010 -0.01447 0.00000 -0.01447 -3.01263 D137 -3.01594 -0.00167 0.00075 0.00000 0.00075 -3.01519 D138 1.18914 -0.00126 -0.01299 0.00000 -0.01300 1.17615 D139 -0.85075 -0.00156 -0.00688 0.00000 -0.00689 -0.85765 D140 -1.01144 -0.00006 0.00390 0.00000 0.00393 -1.00752 D141 -3.08954 0.00035 -0.00984 0.00000 -0.00982 -3.09936 D142 1.15375 0.00005 -0.00373 0.00000 -0.00372 1.15003 D143 -2.60039 0.00069 0.02599 0.00000 0.02604 -2.57435 D144 1.53652 0.00043 0.02413 0.00000 0.02412 1.56064 D145 -0.51506 -0.00042 0.03232 0.00000 0.03227 -0.48279 D146 2.18249 -0.00102 -0.01680 0.00000 -0.01678 2.16571 D147 -1.96895 -0.00007 -0.02310 0.00000 -0.02310 -1.99206 D148 0.09533 0.00083 -0.03407 0.00000 -0.03403 0.06131 D149 -0.41100 -0.00031 -0.00472 0.00000 -0.00472 -0.41572 D150 1.68236 0.00022 -0.00255 0.00000 -0.00256 1.67980 D151 -2.55089 -0.00001 -0.01182 0.00000 -0.01182 -2.56272 D152 1.63702 0.00029 0.00942 0.00000 0.00942 1.64644 D153 -2.55280 0.00082 0.01158 0.00000 0.01158 -2.54122 D154 -0.50287 0.00060 0.00232 0.00000 0.00231 -0.50056 D155 -2.55829 -0.00102 -0.00023 0.00000 -0.00022 -2.55851 D156 -0.46493 -0.00048 0.00194 0.00000 0.00194 -0.46298 D157 1.58500 -0.00071 -0.00732 0.00000 -0.00732 1.57768 D158 -0.58885 0.00072 0.00301 0.00000 0.00299 -0.58586 D159 -2.70414 0.00017 0.00313 0.00000 0.00312 -2.70102 D160 1.53366 0.00023 0.00981 0.00000 0.00979 1.54345 D161 1.50870 0.00096 0.01304 0.00000 0.01302 1.52173 D162 -0.60659 0.00042 0.01315 0.00000 0.01315 -0.59343 D163 -2.65198 0.00048 0.01983 0.00000 0.01983 -2.63215 D164 -2.75802 0.00019 0.01005 0.00000 0.01004 -2.74798 D165 1.40988 -0.00036 0.01017 0.00000 0.01017 1.42005 D166 -0.63551 -0.00030 0.01685 0.00000 0.01684 -0.61867 D167 0.88152 -0.00026 -0.02088 0.00000 -0.02088 0.86065 D168 -1.23405 -0.00043 -0.02075 0.00000 -0.02076 -1.25481 D169 2.97301 -0.00008 -0.01850 0.00000 -0.01851 2.95450 D170 0.47492 -0.00096 0.02394 0.00000 0.02397 0.49889 D171 2.57130 -0.00030 0.03078 0.00000 0.03079 2.60209 D172 -1.63413 -0.00082 0.02693 0.00000 0.02693 -1.60721 D173 -0.89170 0.00041 -0.00685 0.00000 -0.00688 -0.89858 D174 -2.93738 0.00004 -0.01697 0.00000 -0.01698 -2.95436 D175 1.21429 0.00002 -0.00895 0.00000 -0.00895 1.20534 D176 1.21642 0.00026 -0.00483 0.00000 -0.00484 1.21158 D177 -0.82926 -0.00011 -0.01495 0.00000 -0.01494 -0.84420 D178 -2.96077 -0.00014 -0.00693 0.00000 -0.00692 -2.96769 D179 -2.92556 0.00008 -0.01466 0.00000 -0.01469 -2.94024 D180 1.31195 -0.00029 -0.02478 0.00000 -0.02479 1.28716 D181 -0.81956 -0.00031 -0.01676 0.00000 -0.01676 -0.83632 Item Value Threshold Converged? Maximum Force 0.007645 0.000450 NO RMS Force 0.001594 0.000300 NO Maximum Displacement 0.164443 0.001800 NO RMS Displacement 0.040733 0.001200 NO Predicted change in Energy=-6.036212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.766801 -0.531634 0.649453 2 6 0 -3.732124 0.643973 -0.398334 3 6 0 -2.533265 -1.241468 0.097384 4 6 0 -3.625893 -0.119222 -1.746181 5 6 0 -1.375197 -1.343922 0.764154 6 6 0 -2.540685 1.641053 -0.182045 7 6 0 0.000127 -1.447535 0.175653 8 6 0 0.868399 -0.197246 0.555755 9 6 0 -1.119230 1.142548 -0.525436 10 6 0 0.090318 1.198727 0.456031 11 6 0 2.256828 -0.176381 -0.184168 12 6 0 2.133977 0.503238 -1.555004 13 6 0 1.010447 2.319750 -0.127125 14 6 0 1.741734 1.990079 -1.443198 15 8 0 -0.883129 0.852381 -1.690946 16 1 0 -4.650032 1.240690 -0.338014 17 1 0 -1.397213 -1.199131 1.841922 18 1 0 0.523254 -2.323230 0.569263 19 1 0 -0.054382 -1.564186 -0.909330 20 1 0 1.114558 -0.304430 1.613806 21 6 0 -0.268265 1.653729 1.884093 22 1 0 1.357582 -0.036763 -2.100331 23 1 0 3.074222 0.388723 -2.101575 24 1 0 1.746607 2.553655 0.648535 25 1 0 0.412276 3.231657 -0.243926 26 1 0 2.641196 2.612738 -1.488943 27 1 0 1.121851 2.254365 -2.302132 28 6 0 -5.059665 -1.368762 0.495773 29 1 0 -5.176004 -1.813526 -0.493259 30 1 0 -5.939171 -0.744815 0.688595 31 1 0 -5.059068 -2.184336 1.225997 32 6 0 -3.705132 -0.083723 2.112311 33 1 0 -4.611980 0.475889 2.364975 34 1 0 -2.851665 0.553763 2.332879 35 1 0 -3.654660 -0.949838 2.780372 36 6 0 -2.749846 -1.364952 -1.402130 37 1 0 -2.590268 2.056389 0.822911 38 1 0 -2.704337 2.473148 -0.877361 39 1 0 -3.264704 -2.304703 -1.636515 40 1 0 -1.813803 -1.366803 -1.957039 41 1 0 -3.173711 0.489887 -2.528155 42 1 0 -4.622560 -0.413570 -2.084230 43 16 0 2.948183 -1.910158 -0.397866 44 16 0 3.547654 0.765043 0.855287 45 6 0 4.705011 -1.422278 -0.264684 46 6 0 4.824598 -0.549400 0.977708 47 1 0 5.026311 -0.882617 -1.160256 48 1 0 5.290925 -2.341795 -0.173464 49 1 0 5.799969 -0.056909 1.035265 50 1 0 4.671953 -1.145023 1.881530 51 1 0 -0.912920 0.944383 2.399950 52 1 0 -0.756070 2.632701 1.888572 53 1 0 0.651465 1.747039 2.468735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5028176 0.1476578 0.1401146 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2530.2675037845 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2530.1867874259 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003813 -0.000498 0.000251 Ang= -0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007407 0.000917 -0.000435 Ang= 0.86 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= 26427072. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2952. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2112 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2952. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2304 1088. Error on total polarization charges = 0.01173 SCF Done: E(RB3LYP) = -1651.88050554 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014989 0.000178128 -0.001580852 2 6 -0.000293535 0.000475630 -0.000857352 3 6 -0.002332621 -0.001217663 0.001955224 4 6 0.000448905 -0.000778212 -0.000948082 5 6 0.001142830 -0.000168864 -0.001575597 6 6 -0.000580262 -0.000550388 -0.000324055 7 6 -0.000304144 0.003054256 -0.000280947 8 6 -0.000418015 0.001500624 -0.000175894 9 6 0.001274874 -0.001340605 -0.000618018 10 6 0.001350039 0.000709901 0.000582870 11 6 -0.000604084 -0.000515172 0.000922575 12 6 -0.000449471 -0.000720022 -0.001495186 13 6 -0.000521452 0.000324444 0.001984143 14 6 0.000841271 -0.000330081 -0.000510432 15 8 -0.003004799 0.001989440 0.001352611 16 1 -0.000194931 -0.000441150 0.000080979 17 1 0.001353426 0.000224732 -0.000382851 18 1 -0.001523711 -0.000350607 -0.000472165 19 1 0.001045795 0.000537494 -0.000650300 20 1 -0.001760968 -0.002129298 -0.000048741 21 6 -0.000677609 0.000782803 0.000579167 22 1 -0.000015870 0.000313394 0.001247457 23 1 0.000387808 0.000426785 0.000889021 24 1 0.000460743 0.000331375 0.000670131 25 1 -0.000010487 0.000831842 0.000007733 26 1 0.000217635 0.000128298 0.000372395 27 1 -0.000188195 -0.000455097 0.000321785 28 6 0.000223678 0.000083615 0.000165399 29 1 -0.000090883 -0.000478980 0.000173815 30 1 -0.000037747 -0.000104866 0.000152575 31 1 -0.000079708 -0.000053825 0.000119114 32 6 0.000295601 0.000340479 0.000781430 33 1 0.000186052 -0.000065079 -0.000214247 34 1 0.000505784 0.000338709 -0.000491447 35 1 -0.000130901 0.000128354 -0.000136808 36 6 0.001894618 0.001591444 -0.001177231 37 1 0.000357728 -0.000718737 -0.000298232 38 1 0.000053783 -0.000045383 -0.000106274 39 1 0.000672995 -0.000266883 -0.000239657 40 1 -0.000106551 0.000987527 -0.000110532 41 1 0.000261565 0.000313464 -0.000562653 42 1 -0.000096565 0.000371753 0.000275433 43 16 0.002237236 -0.002010353 0.001357309 44 16 -0.001090552 -0.001273280 -0.002030674 45 6 0.000350052 -0.000454145 -0.000540563 46 6 -0.000894935 0.000217384 0.000261345 47 1 -0.000280024 -0.000231433 0.000289937 48 1 0.000043185 -0.000163670 0.000212420 49 1 0.000208570 0.000252959 0.000380333 50 1 0.000499201 0.000066068 0.000089154 51 1 -0.000816339 -0.001145086 0.000304007 52 1 0.000231996 -0.000075977 0.000552621 53 1 -0.000055999 -0.000416048 -0.000252194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003054256 RMS 0.000867294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004797021 RMS 0.000829534 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00287 0.00288 0.00370 Eigenvalues --- 0.00373 0.00452 0.00461 0.00738 0.00816 Eigenvalues --- 0.00975 0.01196 0.01271 0.01456 0.01722 Eigenvalues --- 0.01797 0.02255 0.02379 0.02722 0.03103 Eigenvalues --- 0.03431 0.03476 0.03527 0.03777 0.04061 Eigenvalues --- 0.04176 0.04313 0.04454 0.04470 0.04720 Eigenvalues --- 0.04767 0.04847 0.04868 0.04981 0.05008 Eigenvalues --- 0.05038 0.05173 0.05197 0.05227 0.05433 Eigenvalues --- 0.05536 0.05606 0.05611 0.05620 0.05653 Eigenvalues --- 0.05757 0.05850 0.05862 0.06089 0.06377 Eigenvalues --- 0.06609 0.06879 0.07015 0.07285 0.07732 Eigenvalues --- 0.07945 0.08088 0.08238 0.08377 0.08506 Eigenvalues --- 0.08862 0.09012 0.09093 0.09468 0.09736 Eigenvalues --- 0.10028 0.10064 0.10299 0.10421 0.10877 Eigenvalues --- 0.10965 0.11343 0.11696 0.11901 0.12258 Eigenvalues --- 0.12630 0.13770 0.15463 0.15572 0.15871 Eigenvalues --- 0.15935 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.16239 0.17161 Eigenvalues --- 0.18961 0.19412 0.19852 0.20091 0.20737 Eigenvalues --- 0.20969 0.21256 0.21797 0.23169 0.24086 Eigenvalues --- 0.24295 0.24547 0.25220 0.25334 0.25523 Eigenvalues --- 0.25870 0.26186 0.26883 0.27005 0.27362 Eigenvalues --- 0.27674 0.27798 0.28034 0.28397 0.28750 Eigenvalues --- 0.28885 0.29334 0.29536 0.30151 0.30864 Eigenvalues --- 0.32269 0.33408 0.33726 0.33746 0.33767 Eigenvalues --- 0.33870 0.33915 0.33944 0.33948 0.33966 Eigenvalues --- 0.33987 0.34011 0.34036 0.34044 0.34064 Eigenvalues --- 0.34089 0.34129 0.34143 0.34186 0.34211 Eigenvalues --- 0.34227 0.34348 0.34352 0.34355 0.34397 Eigenvalues --- 0.34603 0.34980 0.35094 0.35132 0.35185 Eigenvalues --- 0.35504 0.53706 0.87020 RFO step: Lambda=-3.16077601D-03 EMin= 2.30049501D-03 Quartic linear search produced a step of -0.00272. Iteration 1 RMS(Cart)= 0.06625630 RMS(Int)= 0.00094134 Iteration 2 RMS(Cart)= 0.00215049 RMS(Int)= 0.00015459 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00015458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97661 -0.00121 -0.00001 0.00253 0.00262 2.97923 R2 2.88470 -0.00045 0.00000 -0.00014 -0.00012 2.88458 R3 2.92505 0.00071 0.00000 0.00339 0.00339 2.92844 R4 2.89343 0.00003 0.00000 0.00062 0.00062 2.89406 R5 2.93391 -0.00088 -0.00001 -0.00350 -0.00351 2.93040 R6 2.96421 -0.00297 -0.00001 -0.00481 -0.00468 2.95952 R7 2.07204 0.00013 0.00000 -0.00005 -0.00005 2.07200 R8 2.53266 -0.00036 0.00000 -0.00134 -0.00129 2.53137 R9 2.87257 -0.00068 0.00000 -0.00069 -0.00063 2.87194 R10 2.95044 0.00000 0.00000 -0.00496 -0.00484 2.94560 R11 2.05882 0.00027 0.00000 0.00041 0.00041 2.05923 R12 2.06514 0.00010 0.00000 -0.00044 -0.00043 2.06470 R13 2.83370 -0.00075 0.00000 -0.00475 -0.00476 2.82893 R14 2.05540 0.00060 0.00000 0.00207 0.00207 2.05748 R15 2.91959 -0.00120 0.00000 -0.00132 -0.00138 2.91821 R16 2.05702 0.00080 0.00000 0.00287 0.00287 2.05990 R17 2.07236 -0.00006 0.00000 0.00017 0.00017 2.07253 R18 2.96488 -0.00406 -0.00001 -0.01228 -0.01245 2.95243 R19 2.06615 0.00145 0.00000 0.00449 0.00449 2.07064 R20 2.06471 -0.00045 0.00000 -0.00200 -0.00200 2.06271 R21 3.02598 0.00099 -0.00002 0.01320 0.01297 3.03895 R22 2.97333 -0.00480 0.00000 -0.02140 -0.02138 2.95195 R23 2.06279 0.00102 0.00000 0.00415 0.00415 2.06694 R24 2.94545 -0.00213 0.00000 -0.01142 -0.01145 2.93400 R25 2.31316 0.00357 0.00000 0.00604 0.00604 2.31920 R26 2.95390 0.00074 0.00000 0.00285 0.00282 2.95672 R27 2.91224 -0.00051 0.00000 -0.00210 -0.00210 2.91014 R28 2.90069 0.00102 -0.00001 0.00932 0.00930 2.91000 R29 3.55028 -0.00241 0.00000 -0.01614 -0.01612 3.53417 R30 3.60189 0.00066 -0.00001 0.00733 0.00730 3.60918 R31 2.91352 0.00046 -0.00001 0.00567 0.00568 2.91920 R32 2.06298 0.00093 0.00000 0.00260 0.00261 2.06559 R33 2.06656 -0.00005 0.00000 -0.00028 -0.00028 2.06629 R34 2.91258 -0.00096 0.00000 -0.00580 -0.00579 2.90678 R35 2.06862 -0.00047 0.00000 -0.00251 -0.00251 2.06611 R36 2.07270 -0.00006 0.00000 0.00002 0.00002 2.07271 R37 2.06908 0.00000 0.00000 -0.00087 -0.00087 2.06821 R38 2.06307 0.00017 0.00000 0.00003 0.00004 2.06310 R39 2.05699 0.00141 0.00000 0.00436 0.00436 2.06135 R40 2.06695 0.00046 0.00000 0.00204 0.00204 2.06899 R41 2.06700 0.00016 0.00000 0.00085 0.00085 2.06785 R42 2.06105 -0.00007 0.00000 -0.00149 -0.00149 2.05956 R43 2.07011 0.00012 0.00000 -0.00020 -0.00019 2.06992 R44 2.06870 0.00001 0.00000 0.00054 0.00054 2.06924 R45 2.06956 0.00003 0.00000 0.00044 0.00044 2.06999 R46 2.05576 0.00077 0.00000 0.00201 0.00201 2.05777 R47 2.06924 0.00007 0.00000 0.00015 0.00015 2.06938 R48 2.07280 -0.00057 0.00000 -0.00216 -0.00216 2.07065 R49 2.05633 0.00097 0.00000 0.00217 0.00217 2.05850 R50 3.45474 -0.00055 0.00000 -0.00273 -0.00270 3.45204 R51 3.47079 -0.00054 -0.00001 0.00213 0.00209 3.47288 R52 2.87819 -0.00072 0.00000 -0.00247 -0.00248 2.87571 R53 2.06709 -0.00018 0.00000 -0.00097 -0.00097 2.06611 R54 2.06761 -0.00016 0.00000 -0.00076 -0.00076 2.06685 R55 2.06768 -0.00001 0.00000 -0.00075 -0.00075 2.06694 R56 2.06574 -0.00023 0.00000 -0.00098 -0.00098 2.06476 A1 1.65961 -0.00001 0.00000 0.00465 0.00447 1.66407 A2 1.93477 -0.00034 0.00000 0.00425 0.00428 1.93904 A3 2.00018 -0.00004 0.00000 -0.01089 -0.01085 1.98934 A4 1.96877 0.00017 0.00000 0.00618 0.00621 1.97498 A5 2.03645 -0.00007 0.00000 -0.00385 -0.00380 2.03265 A6 1.86159 0.00024 0.00000 0.00024 0.00020 1.86179 A7 1.78453 0.00076 -0.00001 0.01391 0.01371 1.79824 A8 1.98167 0.00051 0.00000 -0.00744 -0.00740 1.97427 A9 1.92959 -0.00055 0.00001 -0.00486 -0.00485 1.92474 A10 1.96081 -0.00173 -0.00002 -0.00672 -0.00663 1.95418 A11 1.95256 0.00065 0.00000 0.00587 0.00592 1.95848 A12 1.85703 0.00036 0.00001 -0.00056 -0.00060 1.85643 A13 2.15780 -0.00023 0.00001 -0.01510 -0.01522 2.14257 A14 1.85396 0.00091 0.00000 0.01460 0.01422 1.86818 A15 2.22392 -0.00087 -0.00001 -0.00924 -0.00929 2.21464 A16 1.81244 0.00001 0.00000 0.00090 0.00078 1.81322 A17 1.95701 -0.00027 0.00000 -0.00650 -0.00648 1.95053 A18 1.91617 0.00030 0.00000 0.00719 0.00723 1.92340 A19 1.95127 0.00005 0.00000 -0.00611 -0.00606 1.94521 A20 1.94442 -0.00015 0.00001 -0.00006 -0.00007 1.94434 A21 1.88293 0.00005 -0.00001 0.00452 0.00450 1.88743 A22 2.21748 0.00018 -0.00001 -0.00130 -0.00163 2.21586 A23 2.05478 0.00006 0.00001 0.00076 0.00077 2.05555 A24 2.00055 -0.00022 0.00001 -0.00279 -0.00277 1.99778 A25 2.05227 -0.00149 -0.00001 -0.00823 -0.00868 2.04359 A26 1.91266 0.00037 0.00002 -0.00996 -0.00994 1.90271 A27 1.85619 0.00029 -0.00002 0.01360 0.01379 1.86998 A28 1.95004 0.00085 0.00000 0.00020 0.00022 1.95026 A29 1.81440 0.00017 0.00000 0.00409 0.00421 1.81861 A30 1.86403 -0.00015 -0.00001 0.00338 0.00336 1.86740 A31 1.93631 -0.00276 0.00002 -0.02737 -0.02820 1.90811 A32 1.93145 -0.00035 0.00000 -0.00623 -0.00592 1.92553 A33 1.92980 0.00232 -0.00001 0.02026 0.02032 1.95012 A34 1.86111 0.00162 0.00000 0.00981 0.01001 1.87112 A35 1.93186 -0.00045 0.00000 -0.00256 -0.00235 1.92951 A36 1.87114 -0.00034 -0.00001 0.00671 0.00656 1.87770 A37 1.99405 0.00071 0.00001 -0.00303 -0.00377 1.99028 A38 1.96599 -0.00222 -0.00001 -0.02180 -0.02132 1.94466 A39 1.85602 -0.00065 0.00001 -0.02346 -0.02316 1.83286 A40 1.96919 0.00090 0.00001 0.00943 0.00946 1.97865 A41 1.82920 0.00074 -0.00002 0.02852 0.02838 1.85758 A42 1.83188 0.00066 0.00000 0.01389 0.01308 1.84496 A43 2.16806 -0.00376 0.00001 -0.02233 -0.02242 2.14565 A44 2.05508 0.00186 0.00000 0.01874 0.01850 2.07358 A45 2.04702 0.00189 0.00001 0.00956 0.00929 2.05631 A46 1.96586 0.00040 0.00001 -0.00712 -0.00747 1.95839 A47 1.94166 0.00009 -0.00001 0.01663 0.01656 1.95821 A48 1.88888 -0.00012 -0.00001 0.00052 0.00016 1.88904 A49 1.82113 -0.00074 0.00001 -0.00601 -0.00561 1.81552 A50 1.99718 -0.00100 0.00000 -0.01941 -0.01938 1.97780 A51 1.84516 0.00146 0.00000 0.01814 0.01798 1.86314 A52 1.93395 -0.00056 0.00000 0.00011 -0.00023 1.93372 A53 1.94548 -0.00214 0.00002 -0.04152 -0.04132 1.90416 A54 1.92591 0.00050 -0.00001 0.01091 0.01039 1.93630 A55 1.91395 0.00138 -0.00002 0.01044 0.01016 1.92411 A56 1.89922 0.00101 -0.00001 0.03075 0.03067 1.92988 A57 1.84276 -0.00007 0.00002 -0.00933 -0.00965 1.83311 A58 1.96338 0.00074 0.00000 0.01833 0.01833 1.98171 A59 1.85878 0.00029 0.00001 -0.00568 -0.00551 1.85327 A60 1.90835 0.00039 0.00000 0.01211 0.01188 1.92023 A61 1.90956 -0.00127 0.00001 -0.02425 -0.02433 1.88522 A62 1.93475 -0.00017 -0.00001 0.00055 0.00027 1.93502 A63 1.88600 -0.00001 -0.00001 -0.00219 -0.00224 1.88376 A64 2.03136 -0.00085 0.00000 -0.00210 -0.00242 2.02894 A65 1.85954 0.00045 0.00001 0.00239 0.00239 1.86193 A66 1.89121 0.00092 0.00000 0.01044 0.01064 1.90184 A67 1.90887 0.00020 0.00000 -0.00313 -0.00294 1.90593 A68 1.92374 -0.00038 -0.00001 -0.00408 -0.00409 1.91966 A69 1.83855 -0.00027 0.00000 -0.00351 -0.00359 1.83495 A70 1.97024 -0.00013 0.00000 0.00943 0.00927 1.97951 A71 1.91389 0.00050 0.00000 0.00835 0.00841 1.92230 A72 1.89743 -0.00027 0.00001 -0.01131 -0.01135 1.88608 A73 1.87949 0.00017 0.00000 0.00187 0.00182 1.88131 A74 1.92904 -0.00026 0.00001 -0.01244 -0.01242 1.91662 A75 1.87120 0.00001 -0.00001 0.00428 0.00429 1.87548 A76 1.96552 -0.00051 0.00001 -0.00789 -0.00790 1.95762 A77 1.95177 -0.00028 0.00000 -0.00166 -0.00169 1.95008 A78 1.90163 0.00069 0.00000 0.00802 0.00802 1.90965 A79 1.89357 0.00017 0.00000 -0.00240 -0.00243 1.89114 A80 1.87577 -0.00012 0.00000 0.00036 0.00037 1.87614 A81 1.87178 0.00009 0.00000 0.00422 0.00420 1.87598 A82 1.98196 0.00067 0.00000 0.00651 0.00650 1.98846 A83 1.92312 0.00004 0.00001 -0.00450 -0.00449 1.91863 A84 1.91372 0.00007 0.00000 0.00304 0.00302 1.91674 A85 1.88205 -0.00036 0.00000 -0.00127 -0.00126 1.88078 A86 1.87668 -0.00035 0.00000 -0.00201 -0.00203 1.87465 A87 1.88322 -0.00012 0.00000 -0.00216 -0.00216 1.88106 A88 1.91405 0.00042 -0.00001 0.00681 0.00681 1.92085 A89 1.97875 0.00000 0.00000 -0.00194 -0.00195 1.97681 A90 1.93196 -0.00021 0.00001 -0.00367 -0.00366 1.92830 A91 1.87908 -0.00022 0.00000 -0.00138 -0.00139 1.87769 A92 1.87715 0.00000 0.00000 0.00066 0.00067 1.87782 A93 1.87932 0.00001 0.00000 -0.00042 -0.00043 1.87889 A94 1.80545 -0.00034 0.00000 0.00473 0.00469 1.81014 A95 1.92545 -0.00008 0.00000 -0.00689 -0.00687 1.91858 A96 1.96126 0.00029 0.00000 0.00530 0.00531 1.96657 A97 1.95317 -0.00036 0.00000 -0.00481 -0.00483 1.94834 A98 1.95157 0.00037 0.00000 -0.00115 -0.00113 1.95044 A99 1.86852 0.00011 0.00000 0.00253 0.00253 1.87105 A100 1.67003 0.00029 0.00000 0.00250 0.00220 1.67223 A101 1.72512 -0.00033 -0.00001 0.00446 0.00398 1.72911 A102 1.86275 -0.00016 0.00001 -0.00128 -0.00135 1.86139 A103 1.93295 -0.00045 0.00000 -0.00745 -0.00746 1.92548 A104 1.87172 0.00016 0.00001 -0.00155 -0.00147 1.87025 A105 1.94125 0.00056 0.00000 0.00491 0.00488 1.94614 A106 1.95151 -0.00009 0.00000 0.00216 0.00219 1.95371 A107 1.90243 -0.00005 -0.00001 0.00269 0.00265 1.90508 A108 1.87674 0.00028 0.00000 0.00383 0.00361 1.88035 A109 1.87669 -0.00009 0.00001 -0.00522 -0.00509 1.87160 A110 1.92621 -0.00049 0.00000 -0.00562 -0.00561 1.92060 A111 1.95073 0.00020 0.00000 -0.00301 -0.00296 1.94777 A112 1.92966 0.00000 0.00000 0.00500 0.00506 1.93472 A113 1.90311 0.00008 -0.00001 0.00453 0.00449 1.90760 D1 0.88472 -0.00097 0.00002 -0.02816 -0.02813 0.85659 D2 -1.23169 0.00037 0.00004 -0.02511 -0.02501 -1.25670 D3 2.96595 -0.00004 0.00001 -0.01589 -0.01589 2.95007 D4 -1.15316 -0.00105 0.00002 -0.03844 -0.03844 -1.19160 D5 3.01362 0.00029 0.00005 -0.03540 -0.03532 2.97829 D6 0.92808 -0.00012 0.00002 -0.02617 -0.02620 0.90188 D7 3.02187 -0.00107 0.00002 -0.03419 -0.03418 2.98770 D8 0.90547 0.00026 0.00004 -0.03114 -0.03106 0.87440 D9 -1.18007 -0.00015 0.00002 -0.02192 -0.02194 -1.20201 D10 1.96673 0.00046 0.00002 0.00523 0.00512 1.97185 D11 -0.86932 0.00118 0.00001 0.03643 0.03647 -0.83285 D12 -2.30655 0.00012 0.00001 0.01419 0.01411 -2.29244 D13 1.14058 0.00084 0.00000 0.04539 0.04546 1.18604 D14 -0.14217 0.00054 0.00001 0.01677 0.01669 -0.12548 D15 -2.97822 0.00127 0.00001 0.04797 0.04804 -2.93018 D16 1.03300 -0.00001 0.00000 0.00754 0.00748 1.04048 D17 -1.08028 -0.00004 -0.00001 0.00796 0.00791 -1.07237 D18 3.13260 0.00004 -0.00001 0.01149 0.01144 -3.13915 D19 -0.80403 0.00011 0.00000 -0.00348 -0.00343 -0.80747 D20 -2.91731 0.00007 0.00000 -0.00306 -0.00300 -2.92032 D21 1.29556 0.00015 -0.00001 0.00047 0.00052 1.29608 D22 -3.06185 -0.00011 0.00000 -0.00315 -0.00317 -3.06502 D23 1.10805 -0.00014 -0.00001 -0.00273 -0.00274 1.10531 D24 -0.96225 -0.00007 -0.00001 0.00080 0.00078 -0.96147 D25 1.14994 -0.00007 -0.00001 0.00771 0.00776 1.15770 D26 -0.95081 -0.00008 -0.00001 0.00594 0.00600 -0.94482 D27 -3.06480 0.00006 -0.00001 0.01053 0.01058 -3.05422 D28 3.06687 -0.00016 -0.00001 0.00359 0.00354 3.07040 D29 0.96612 -0.00018 0.00000 0.00182 0.00177 0.96789 D30 -1.14787 -0.00003 -0.00001 0.00641 0.00635 -1.14152 D31 -0.99810 0.00021 -0.00001 0.00923 0.00921 -0.98889 D32 -3.09885 0.00020 0.00000 0.00746 0.00745 -3.09141 D33 1.07035 0.00034 0.00000 0.01205 0.01203 1.08238 D34 -0.60491 0.00016 -0.00003 0.00991 0.00999 -0.59493 D35 -2.71451 0.00023 -0.00004 0.02015 0.02018 -2.69433 D36 1.47588 0.00013 -0.00002 0.01382 0.01385 1.48974 D37 1.52581 0.00035 -0.00004 0.00620 0.00618 1.53199 D38 -0.58378 0.00042 -0.00005 0.01644 0.01638 -0.56741 D39 -2.67658 0.00033 -0.00003 0.01010 0.01005 -2.66653 D40 -2.66992 0.00006 -0.00004 0.00492 0.00492 -2.66500 D41 1.50367 0.00013 -0.00004 0.01516 0.01511 1.51878 D42 -0.58912 0.00004 -0.00003 0.00883 0.00878 -0.58034 D43 1.24810 0.00049 0.00001 -0.01410 -0.01414 1.23396 D44 -1.00332 0.00022 -0.00001 0.00243 0.00236 -1.00096 D45 -3.01213 0.00006 0.00000 -0.00385 -0.00393 -3.01605 D46 -0.76635 0.00035 0.00003 -0.02237 -0.02225 -0.78860 D47 -3.01778 0.00008 0.00001 -0.00584 -0.00575 -3.02353 D48 1.25660 -0.00008 0.00002 -0.01212 -0.01203 1.24457 D49 -2.90863 0.00036 0.00004 -0.02517 -0.02512 -2.93376 D50 1.12313 0.00010 0.00002 -0.00864 -0.00863 1.11450 D51 -0.88568 -0.00007 0.00003 -0.01492 -0.01491 -0.90059 D52 -2.63637 -0.00116 -0.00005 0.03295 0.03302 -2.60335 D53 0.34185 -0.00099 -0.00003 0.00671 0.00656 0.34841 D54 0.13301 -0.00169 -0.00004 -0.00125 -0.00101 0.13200 D55 3.11123 -0.00152 -0.00002 -0.02750 -0.02747 3.08376 D56 0.52158 -0.00101 -0.00003 -0.02653 -0.02676 0.49482 D57 -1.57007 -0.00035 -0.00002 -0.02020 -0.02038 -1.59046 D58 2.62944 -0.00063 -0.00002 -0.02220 -0.02237 2.60706 D59 -2.29918 -0.00041 -0.00004 0.00733 0.00738 -2.29180 D60 1.89236 0.00024 -0.00004 0.01366 0.01375 1.90611 D61 -0.19132 -0.00004 -0.00004 0.01166 0.01176 -0.17956 D62 0.06709 0.00039 0.00003 0.00960 0.00962 0.07672 D63 2.13966 -0.00008 0.00003 0.00186 0.00186 2.14153 D64 -2.04732 0.00007 0.00003 0.00096 0.00097 -2.04635 D65 2.18054 0.00011 0.00004 -0.00088 -0.00083 2.17971 D66 -2.03007 -0.00037 0.00004 -0.00862 -0.00859 -2.03867 D67 0.06612 -0.00022 0.00003 -0.00952 -0.00948 0.05664 D68 -1.99428 0.00011 0.00003 0.00062 0.00067 -1.99361 D69 0.07829 -0.00037 0.00003 -0.00712 -0.00709 0.07120 D70 2.17449 -0.00022 0.00003 -0.00802 -0.00798 2.16651 D71 2.01816 -0.00020 -0.00006 0.03583 0.03525 2.05341 D72 -2.20277 -0.00015 -0.00004 0.02675 0.02654 -2.17623 D73 -0.13217 0.00067 -0.00006 0.04399 0.04397 -0.08820 D74 -0.96440 -0.00038 -0.00008 0.06109 0.06068 -0.90372 D75 1.09786 -0.00033 -0.00006 0.05201 0.05197 1.14983 D76 -3.11473 0.00049 -0.00008 0.06926 0.06940 -3.04532 D77 -2.21261 -0.00023 -0.00004 0.00837 0.00862 -2.20399 D78 1.10675 -0.00035 -0.00020 -0.03332 -0.03354 1.07321 D79 0.02108 -0.00021 -0.00001 -0.01341 -0.01326 0.00782 D80 -2.94274 -0.00034 -0.00017 -0.05510 -0.05542 -2.99816 D81 2.02497 0.00010 -0.00002 -0.00710 -0.00688 2.01809 D82 -0.93885 -0.00003 -0.00018 -0.04879 -0.04904 -0.98789 D83 -0.74097 -0.00152 0.00005 -0.06681 -0.06637 -0.80734 D84 -3.01794 -0.00137 0.00004 -0.05691 -0.05662 -3.07455 D85 1.26786 -0.00065 0.00004 -0.04852 -0.04848 1.21938 D86 -2.84543 -0.00052 0.00004 -0.04965 -0.04934 -2.89476 D87 1.16080 -0.00037 0.00002 -0.03974 -0.03958 1.12122 D88 -0.83659 0.00036 0.00002 -0.03136 -0.03145 -0.86804 D89 1.40817 -0.00080 0.00005 -0.06187 -0.06166 1.34651 D90 -0.86879 -0.00066 0.00004 -0.05197 -0.05191 -0.92070 D91 -2.86618 0.00007 0.00004 -0.04358 -0.04377 -2.90995 D92 -0.41879 0.00098 -0.00002 0.04391 0.04400 -0.37479 D93 -2.45650 0.00159 -0.00003 0.04506 0.04501 -2.41148 D94 1.80688 -0.00014 -0.00001 0.01367 0.01362 1.82049 D95 1.85660 -0.00070 -0.00001 0.01861 0.01878 1.87538 D96 -0.18111 -0.00009 -0.00002 0.01976 0.01979 -0.16131 D97 -2.20092 -0.00182 -0.00001 -0.01164 -0.01160 -2.21253 D98 -2.44326 0.00093 -0.00002 0.05591 0.05621 -2.38706 D99 1.80222 0.00155 -0.00003 0.05706 0.05722 1.85943 D100 -0.21760 -0.00018 -0.00001 0.02567 0.02582 -0.19178 D101 1.51910 0.00033 0.00004 -0.00186 -0.00199 1.51711 D102 -0.61763 0.00045 0.00005 0.01373 0.01337 -0.60427 D103 -2.65934 0.00155 0.00002 0.04401 0.04381 -2.61552 D104 -0.77040 0.00053 0.00002 0.01390 0.01423 -0.75617 D105 -2.90714 0.00066 0.00003 0.02949 0.02959 -2.87755 D106 1.33435 0.00176 0.00001 0.05976 0.06003 1.39438 D107 -2.75209 -0.00115 0.00004 -0.03235 -0.03228 -2.78437 D108 1.39435 -0.00103 0.00005 -0.01676 -0.01692 1.37743 D109 -0.64735 0.00007 0.00002 0.01351 0.01353 -0.63382 D110 2.28183 0.00035 -0.00002 0.01155 0.01132 2.29315 D111 -1.89314 0.00020 -0.00001 0.02400 0.02374 -1.86940 D112 0.11474 0.00101 -0.00002 0.03252 0.03239 0.14714 D113 -1.03678 0.00048 0.00014 0.05394 0.05399 -0.98279 D114 1.07143 0.00033 0.00014 0.06640 0.06641 1.13784 D115 3.07931 0.00114 0.00014 0.07492 0.07506 -3.12881 D116 0.89089 -0.00015 0.00001 -0.03920 -0.03925 0.85163 D117 -1.24279 -0.00019 0.00000 -0.03559 -0.03568 -1.27847 D118 3.06966 -0.00052 0.00000 -0.03754 -0.03768 3.03198 D119 -1.23340 -0.00022 -0.00001 -0.03594 -0.03572 -1.26912 D120 2.91611 -0.00026 -0.00002 -0.03233 -0.03215 2.88396 D121 0.94538 -0.00059 -0.00002 -0.03428 -0.03415 0.91123 D122 2.93747 0.00060 -0.00001 -0.01941 -0.01925 2.91822 D123 0.80379 0.00055 -0.00002 -0.01580 -0.01568 0.78812 D124 -1.16694 0.00022 -0.00002 -0.01775 -0.01768 -1.18462 D125 -1.05807 0.00024 0.00001 0.00729 0.00743 -1.05064 D126 3.08742 0.00061 0.00001 0.01752 0.01762 3.10505 D127 1.02139 0.00023 0.00001 0.00817 0.00827 1.02966 D128 1.14950 -0.00008 0.00002 -0.01621 -0.01630 1.13320 D129 -0.98819 0.00029 0.00002 -0.00599 -0.00611 -0.99430 D130 -3.05422 -0.00009 0.00002 -0.01533 -0.01546 -3.06968 D131 -3.13987 -0.00057 0.00002 -0.02212 -0.02205 3.12127 D132 1.00562 -0.00021 0.00002 -0.01190 -0.01185 0.99377 D133 -1.06041 -0.00059 0.00002 -0.02124 -0.02120 -1.08161 D134 1.11300 0.00007 -0.00001 -0.03013 -0.03035 1.08265 D135 -0.97884 0.00101 -0.00003 -0.00731 -0.00738 -0.98622 D136 -3.01263 0.00066 -0.00002 -0.00780 -0.00775 -3.02039 D137 -3.01519 -0.00207 0.00000 -0.07545 -0.07574 -3.09093 D138 1.17615 -0.00113 -0.00002 -0.05263 -0.05276 1.12339 D139 -0.85765 -0.00148 -0.00001 -0.05312 -0.05314 -0.91078 D140 -1.00752 -0.00085 0.00001 -0.06389 -0.06408 -1.07160 D141 -3.09936 0.00009 -0.00002 -0.04107 -0.04111 -3.14047 D142 1.15003 -0.00026 -0.00001 -0.04156 -0.04148 1.10855 D143 -2.57435 -0.00027 0.00004 -0.02378 -0.02398 -2.59834 D144 1.56064 0.00093 0.00004 -0.00291 -0.00298 1.55766 D145 -0.48279 -0.00089 0.00005 -0.03906 -0.03883 -0.52161 D146 2.16571 -0.00126 -0.00003 -0.00180 -0.00206 2.16366 D147 -1.99206 -0.00098 -0.00004 0.02513 0.02528 -1.96677 D148 0.06131 0.00108 -0.00005 0.04752 0.04732 0.10862 D149 -0.41572 -0.00008 -0.00001 0.01203 0.01198 -0.40374 D150 1.67980 0.00040 0.00000 0.02640 0.02650 1.70630 D151 -2.56272 0.00054 -0.00002 0.02974 0.02980 -2.53291 D152 1.64644 -0.00009 0.00001 0.00037 0.00021 1.64665 D153 -2.54122 0.00039 0.00002 0.01474 0.01473 -2.52650 D154 -0.50056 0.00053 0.00000 0.01808 0.01803 -0.48253 D155 -2.55851 -0.00100 0.00000 -0.01731 -0.01741 -2.57592 D156 -0.46298 -0.00052 0.00000 -0.00294 -0.00290 -0.46588 D157 1.57768 -0.00038 -0.00001 0.00040 0.00041 1.57809 D158 -0.58586 0.00059 0.00000 0.02254 0.02276 -0.56311 D159 -2.70102 -0.00007 0.00000 0.00486 0.00493 -2.69609 D160 1.54345 -0.00004 0.00002 0.00544 0.00552 1.54897 D161 1.52173 0.00074 0.00002 0.02175 0.02191 1.54363 D162 -0.59343 0.00008 0.00002 0.00408 0.00408 -0.58935 D163 -2.63215 0.00011 0.00003 0.00466 0.00467 -2.62748 D164 -2.74798 0.00033 0.00002 0.01342 0.01363 -2.73435 D165 1.42005 -0.00034 0.00002 -0.00426 -0.00419 1.41586 D166 -0.61867 -0.00031 0.00003 -0.00367 -0.00361 -0.62227 D167 0.86065 0.00040 -0.00003 0.01662 0.01652 0.87716 D168 -1.25481 0.00008 -0.00003 0.01578 0.01574 -1.23907 D169 2.95450 0.00029 -0.00003 0.01765 0.01759 2.97209 D170 0.49889 -0.00086 0.00004 -0.04103 -0.04100 0.45789 D171 2.60209 -0.00051 0.00005 -0.04537 -0.04533 2.55675 D172 -1.60721 -0.00074 0.00004 -0.04620 -0.04608 -1.65329 D173 -0.89858 0.00049 -0.00001 0.02090 0.02100 -0.87758 D174 -2.95436 0.00030 -0.00003 0.02659 0.02665 -2.92771 D175 1.20534 0.00006 -0.00001 0.01937 0.01940 1.22474 D176 1.21158 0.00017 -0.00001 0.01385 0.01387 1.22544 D177 -0.84420 -0.00002 -0.00002 0.01954 0.01952 -0.82469 D178 -2.96769 -0.00026 -0.00001 0.01232 0.01227 -2.95542 D179 -2.94024 0.00044 -0.00002 0.02237 0.02241 -2.91784 D180 1.28716 0.00025 -0.00004 0.02806 0.02805 1.31521 D181 -0.83632 0.00001 -0.00003 0.02084 0.02081 -0.81552 Item Value Threshold Converged? Maximum Force 0.004797 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.243405 0.001800 NO RMS Displacement 0.066411 0.001200 NO Predicted change in Energy=-1.850933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.706108 -0.575569 0.665931 2 6 0 -3.730040 0.623422 -0.357461 3 6 0 -2.496621 -1.268956 0.044304 4 6 0 -3.642412 -0.088521 -1.732282 5 6 0 -1.318423 -1.373255 0.673074 6 6 0 -2.554045 1.635866 -0.146030 7 6 0 0.038268 -1.414284 0.041618 8 6 0 0.868132 -0.179440 0.518532 9 6 0 -1.135917 1.155305 -0.523757 10 6 0 0.064462 1.212227 0.459317 11 6 0 2.260781 -0.121175 -0.186673 12 6 0 2.162528 0.625277 -1.529975 13 6 0 0.947632 2.382019 -0.088100 14 6 0 1.722941 2.099184 -1.386164 15 8 0 -0.907906 0.843410 -1.688627 16 1 0 -4.656770 1.198902 -0.247002 17 1 0 -1.308640 -1.254566 1.755312 18 1 0 0.579771 -2.311702 0.361074 19 1 0 -0.023542 -1.436788 -1.047937 20 1 0 1.078777 -0.370381 1.574716 21 6 0 -0.340691 1.596142 1.894589 22 1 0 1.402162 0.101258 -2.114809 23 1 0 3.111130 0.552546 -2.068918 24 1 0 1.655341 2.638537 0.704831 25 1 0 0.321147 3.273723 -0.212294 26 1 0 2.597707 2.756689 -1.403214 27 1 0 1.104902 2.353887 -2.249336 28 6 0 -5.005086 -1.415363 0.571790 29 1 0 -5.180232 -1.849904 -0.412241 30 1 0 -5.871107 -0.792731 0.821053 31 1 0 -4.967459 -2.239434 1.291860 32 6 0 -3.567655 -0.142892 2.128468 33 1 0 -4.462229 0.404561 2.444568 34 1 0 -2.707775 0.500938 2.306936 35 1 0 -3.468005 -1.017997 2.779191 36 6 0 -2.739008 -1.328104 -1.454841 37 1 0 -2.592725 2.017130 0.874435 38 1 0 -2.736309 2.486944 -0.813318 39 1 0 -3.246407 -2.263937 -1.714463 40 1 0 -1.815462 -1.291683 -2.031332 41 1 0 -3.208897 0.557862 -2.494968 42 1 0 -4.638667 -0.387981 -2.066291 43 16 0 2.882360 -1.863949 -0.458747 44 16 0 3.564243 0.698825 0.943060 45 6 0 4.656163 -1.452670 -0.312260 46 6 0 4.812972 -0.649253 0.970585 47 1 0 4.987220 -0.883142 -1.184861 48 1 0 5.204344 -2.398245 -0.271824 49 1 0 5.797844 -0.177496 1.032357 50 1 0 4.660542 -1.283023 1.847470 51 1 0 -0.981165 0.843664 2.356604 52 1 0 -0.862118 2.558386 1.924965 53 1 0 0.556977 1.688933 2.513444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4979924 0.1495287 0.1417777 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2535.7387448406 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2535.6574409742 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.40D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.016088 -0.001882 -0.001591 Ang= -1.87 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 26480523. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2969. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1868 1755. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2969. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1172 1015. Error on total polarization charges = 0.01171 SCF Done: E(RB3LYP) = -1651.87953293 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001124552 -0.000110799 0.001551926 2 6 0.000581108 0.000292570 -0.000646221 3 6 0.001266263 0.000153408 0.000652060 4 6 0.000174707 -0.001518601 -0.000967995 5 6 -0.000103147 -0.000261482 0.000157411 6 6 -0.000451255 0.000113597 -0.000189838 7 6 -0.000857266 -0.001315124 -0.000085941 8 6 0.001424322 0.001086249 0.000950635 9 6 -0.004536826 -0.001178683 -0.000025074 10 6 -0.000378076 -0.000540982 -0.000083533 11 6 -0.000972636 0.000886274 -0.000921632 12 6 0.000108099 -0.002082326 -0.000699275 13 6 -0.001969659 -0.001014636 -0.002647996 14 6 -0.000789031 -0.000861184 -0.000734678 15 8 0.004638740 0.001038196 -0.000295170 16 1 -0.000308688 -0.000164130 0.000420902 17 1 -0.000375403 0.000780349 -0.000188110 18 1 0.000364081 -0.000046165 0.000746996 19 1 0.000199485 -0.001146109 0.000413435 20 1 0.002006387 -0.000402002 0.000756683 21 6 0.000428501 0.001475144 -0.002126608 22 1 -0.000667365 0.000248280 -0.000414558 23 1 0.000187364 -0.000153654 -0.000153237 24 1 0.000138293 -0.000052124 -0.001628431 25 1 -0.000380187 -0.000353542 0.000150523 26 1 0.000052062 0.000542910 0.000254822 27 1 -0.000088510 0.000717278 0.000303821 28 6 0.001467940 0.000581687 -0.000117890 29 1 -0.000521963 0.001443999 0.000523470 30 1 -0.000131312 -0.000297517 0.000386192 31 1 0.000057425 0.000347640 -0.000155211 32 6 -0.000235743 -0.000511610 0.000166588 33 1 -0.000280195 0.000112278 0.000195117 34 1 -0.000803248 -0.002428496 0.001805772 35 1 0.000165699 -0.000289650 -0.000114170 36 6 -0.000104237 -0.001134778 -0.000026798 37 1 0.000084425 0.001525380 0.001201478 38 1 -0.000223764 -0.000528013 0.000663633 39 1 -0.000373286 -0.000304625 0.000383943 40 1 -0.000384986 -0.000688773 -0.000252110 41 1 0.000088568 0.000028556 0.000299117 42 1 0.000004019 -0.000143502 0.000459019 43 16 -0.000851633 0.003116864 -0.001367112 44 16 0.002227638 -0.000385301 0.003901089 45 6 -0.000037724 -0.000686889 0.001096004 46 6 0.000154996 0.001109170 0.000164511 47 1 0.000014540 0.000218530 -0.000558561 48 1 0.000130965 0.000157604 -0.000212349 49 1 0.000047691 -0.000015258 -0.000333368 50 1 0.000069452 0.000115890 0.000005029 51 1 0.001049589 0.002252582 -0.001726159 52 1 -0.000151910 0.000225576 -0.000969273 53 1 -0.000029758 0.000045941 0.000031120 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638740 RMS 0.001041021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009624808 RMS 0.001467149 Search for a local minimum. Step number 6 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 DE= 9.73D-04 DEPred=-1.85D-03 R=-5.25D-01 Trust test=-5.25D-01 RLast= 4.09D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60650. Iteration 1 RMS(Cart)= 0.04034888 RMS(Int)= 0.00034532 Iteration 2 RMS(Cart)= 0.00078798 RMS(Int)= 0.00003694 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97923 0.00013 -0.00159 0.00000 -0.00162 2.97762 R2 2.88458 0.00123 0.00007 0.00000 0.00007 2.88465 R3 2.92844 -0.00135 -0.00206 0.00000 -0.00206 2.92638 R4 2.89406 -0.00018 -0.00038 0.00000 -0.00038 2.89368 R5 2.93040 -0.00136 0.00213 0.00000 0.00213 2.93253 R6 2.95952 0.00276 0.00284 0.00000 0.00281 2.96233 R7 2.07200 0.00017 0.00003 0.00000 0.00003 2.07202 R8 2.53137 0.00274 0.00078 0.00000 0.00077 2.53214 R9 2.87194 -0.00117 0.00038 0.00000 0.00037 2.87231 R10 2.94560 -0.00100 0.00294 0.00000 0.00291 2.94851 R11 2.05923 0.00012 -0.00025 0.00000 -0.00025 2.05898 R12 2.06470 0.00045 0.00026 0.00000 0.00026 2.06497 R13 2.82893 0.00212 0.00289 0.00000 0.00289 2.83183 R14 2.05748 -0.00057 -0.00126 0.00000 -0.00126 2.05622 R15 2.91821 0.00306 0.00084 0.00000 0.00085 2.91906 R16 2.05990 -0.00148 -0.00174 0.00000 -0.00174 2.05815 R17 2.07253 0.00000 -0.00010 0.00000 -0.00010 2.07242 R18 2.95243 0.00391 0.00755 0.00000 0.00759 2.96002 R19 2.07064 -0.00076 -0.00273 0.00000 -0.00273 2.06792 R20 2.06271 -0.00058 0.00121 0.00000 0.00121 2.06392 R21 3.03895 -0.00345 -0.00787 0.00000 -0.00782 3.03113 R22 2.95195 0.00404 0.01297 0.00000 0.01296 2.96492 R23 2.06694 -0.00010 -0.00252 0.00000 -0.00252 2.06443 R24 2.93400 0.00369 0.00695 0.00000 0.00696 2.94096 R25 2.31920 -0.00185 -0.00366 0.00000 -0.00366 2.31554 R26 2.95672 -0.00283 -0.00171 0.00000 -0.00171 2.95502 R27 2.91014 -0.00079 0.00127 0.00000 0.00127 2.91142 R28 2.91000 -0.00288 -0.00564 0.00000 -0.00564 2.90436 R29 3.53417 0.00096 0.00978 0.00000 0.00977 3.54394 R30 3.60918 -0.00205 -0.00443 0.00000 -0.00442 3.60476 R31 2.91920 -0.00141 -0.00344 0.00000 -0.00345 2.91575 R32 2.06559 0.00000 -0.00158 0.00000 -0.00158 2.06401 R33 2.06629 -0.00013 0.00017 0.00000 0.00017 2.06646 R34 2.90678 -0.00061 0.00351 0.00000 0.00351 2.91029 R35 2.06611 0.00155 0.00152 0.00000 0.00152 2.06763 R36 2.07271 -0.00018 -0.00001 0.00000 -0.00001 2.07271 R37 2.06821 0.00026 0.00053 0.00000 0.00053 2.06874 R38 2.06310 0.00049 -0.00002 0.00000 -0.00002 2.06308 R39 2.06135 -0.00263 -0.00264 0.00000 -0.00264 2.05871 R40 2.06899 -0.00061 -0.00124 0.00000 -0.00124 2.06775 R41 2.06785 -0.00004 -0.00051 0.00000 -0.00051 2.06733 R42 2.05956 0.00131 0.00090 0.00000 0.00090 2.06046 R43 2.06992 0.00028 0.00012 0.00000 0.00012 2.07003 R44 2.06924 -0.00018 -0.00032 0.00000 -0.00032 2.06891 R45 2.06999 -0.00013 -0.00027 0.00000 -0.00027 2.06973 R46 2.05777 -0.00290 -0.00122 0.00000 -0.00122 2.05655 R47 2.06938 0.00013 -0.00009 0.00000 -0.00009 2.06929 R48 2.07065 0.00058 0.00131 0.00000 0.00131 2.07195 R49 2.05850 -0.00049 -0.00132 0.00000 -0.00132 2.05719 R50 3.45204 0.00001 0.00164 0.00000 0.00163 3.45367 R51 3.47288 0.00019 -0.00127 0.00000 -0.00126 3.47162 R52 2.87571 0.00026 0.00150 0.00000 0.00151 2.87722 R53 2.06611 0.00000 0.00059 0.00000 0.00059 2.06670 R54 2.06685 0.00001 0.00046 0.00000 0.00046 2.06731 R55 2.06694 0.00023 0.00045 0.00000 0.00045 2.06739 R56 2.06476 -0.00011 0.00059 0.00000 0.00059 2.06535 A1 1.66407 -0.00042 -0.00271 0.00000 -0.00266 1.66141 A2 1.93904 -0.00015 -0.00260 0.00000 -0.00260 1.93644 A3 1.98934 0.00052 0.00658 0.00000 0.00657 1.99591 A4 1.97498 0.00002 -0.00376 0.00000 -0.00377 1.97121 A5 2.03265 0.00113 0.00230 0.00000 0.00229 2.03494 A6 1.86179 -0.00100 -0.00012 0.00000 -0.00011 1.86168 A7 1.79824 -0.00080 -0.00832 0.00000 -0.00827 1.78997 A8 1.97427 0.00241 0.00449 0.00000 0.00448 1.97875 A9 1.92474 -0.00085 0.00294 0.00000 0.00294 1.92768 A10 1.95418 -0.00100 0.00402 0.00000 0.00400 1.95818 A11 1.95848 -0.00031 -0.00359 0.00000 -0.00360 1.95488 A12 1.85643 0.00052 0.00037 0.00000 0.00038 1.85681 A13 2.14257 0.00471 0.00923 0.00000 0.00926 2.15184 A14 1.86818 -0.00121 -0.00862 0.00000 -0.00853 1.85965 A15 2.21464 -0.00342 0.00563 0.00000 0.00564 2.22028 A16 1.81322 0.00028 -0.00047 0.00000 -0.00044 1.81278 A17 1.95053 -0.00009 0.00393 0.00000 0.00393 1.95445 A18 1.92340 -0.00013 -0.00438 0.00000 -0.00439 1.91901 A19 1.94521 0.00019 0.00368 0.00000 0.00367 1.94888 A20 1.94434 -0.00019 0.00004 0.00000 0.00005 1.94439 A21 1.88743 -0.00006 -0.00273 0.00000 -0.00273 1.88470 A22 2.21586 -0.00515 0.00099 0.00000 0.00106 2.21692 A23 2.05555 0.00316 -0.00047 0.00000 -0.00047 2.05508 A24 1.99778 0.00189 0.00168 0.00000 0.00168 1.99946 A25 2.04359 -0.00018 0.00526 0.00000 0.00537 2.04896 A26 1.90271 0.00098 0.00603 0.00000 0.00603 1.90875 A27 1.86998 -0.00124 -0.00836 0.00000 -0.00841 1.86157 A28 1.95026 0.00063 -0.00013 0.00000 -0.00013 1.95013 A29 1.81861 -0.00012 -0.00255 0.00000 -0.00258 1.81602 A30 1.86740 -0.00027 -0.00204 0.00000 -0.00204 1.86536 A31 1.90811 0.00483 0.01710 0.00000 0.01731 1.92542 A32 1.92553 -0.00033 0.00359 0.00000 0.00352 1.92905 A33 1.95012 -0.00325 -0.01232 0.00000 -0.01234 1.93778 A34 1.87112 -0.00070 -0.00607 0.00000 -0.00612 1.86500 A35 1.92951 -0.00123 0.00142 0.00000 0.00137 1.93088 A36 1.87770 0.00069 -0.00398 0.00000 -0.00394 1.87376 A37 1.99028 0.00016 0.00228 0.00000 0.00246 1.99274 A38 1.94466 0.00240 0.01293 0.00000 0.01282 1.95748 A39 1.83286 0.00051 0.01404 0.00000 0.01397 1.84684 A40 1.97865 -0.00217 -0.00574 0.00000 -0.00574 1.97290 A41 1.85758 -0.00151 -0.01721 0.00000 -0.01718 1.84040 A42 1.84496 0.00063 -0.00794 0.00000 -0.00774 1.83722 A43 2.14565 0.00962 0.01360 0.00000 0.01362 2.15927 A44 2.07358 -0.00468 -0.01122 0.00000 -0.01116 2.06242 A45 2.05631 -0.00507 -0.00564 0.00000 -0.00557 2.05074 A46 1.95839 -0.00076 0.00453 0.00000 0.00462 1.96301 A47 1.95821 0.00102 -0.01004 0.00000 -0.01003 1.94819 A48 1.88904 -0.00161 -0.00010 0.00000 -0.00002 1.88903 A49 1.81552 -0.00060 0.00340 0.00000 0.00331 1.81883 A50 1.97780 0.00418 0.01175 0.00000 0.01174 1.98954 A51 1.86314 -0.00215 -0.01091 0.00000 -0.01087 1.85227 A52 1.93372 0.00083 0.00014 0.00000 0.00022 1.93394 A53 1.90416 0.00303 0.02506 0.00000 0.02502 1.92918 A54 1.93630 -0.00133 -0.00630 0.00000 -0.00618 1.93012 A55 1.92411 -0.00213 -0.00616 0.00000 -0.00610 1.91801 A56 1.92988 -0.00140 -0.01860 0.00000 -0.01858 1.91130 A57 1.83311 0.00103 0.00586 0.00000 0.00594 1.83904 A58 1.98171 -0.00084 -0.01112 0.00000 -0.01112 1.97059 A59 1.85327 -0.00052 0.00334 0.00000 0.00331 1.85658 A60 1.92023 0.00074 -0.00721 0.00000 -0.00715 1.91308 A61 1.88522 0.00213 0.01476 0.00000 0.01478 1.90000 A62 1.93502 -0.00118 -0.00016 0.00000 -0.00010 1.93492 A63 1.88376 -0.00024 0.00136 0.00000 0.00137 1.88513 A64 2.02894 0.00053 0.00147 0.00000 0.00155 2.03049 A65 1.86193 0.00021 -0.00145 0.00000 -0.00145 1.86049 A66 1.90184 -0.00088 -0.00645 0.00000 -0.00650 1.89534 A67 1.90593 -0.00040 0.00178 0.00000 0.00174 1.90767 A68 1.91966 0.00022 0.00248 0.00000 0.00248 1.92213 A69 1.83495 0.00030 0.00218 0.00000 0.00220 1.83715 A70 1.97951 -0.00026 -0.00562 0.00000 -0.00558 1.97393 A71 1.92230 -0.00037 -0.00510 0.00000 -0.00512 1.91718 A72 1.88608 0.00025 0.00688 0.00000 0.00689 1.89297 A73 1.88131 -0.00024 -0.00110 0.00000 -0.00109 1.88022 A74 1.91662 0.00091 0.00753 0.00000 0.00753 1.92414 A75 1.87548 -0.00029 -0.00260 0.00000 -0.00260 1.87288 A76 1.95762 0.00067 0.00479 0.00000 0.00479 1.96241 A77 1.95008 0.00056 0.00102 0.00000 0.00103 1.95111 A78 1.90965 -0.00057 -0.00486 0.00000 -0.00487 1.90479 A79 1.89114 0.00014 0.00148 0.00000 0.00148 1.89262 A80 1.87614 -0.00056 -0.00023 0.00000 -0.00023 1.87591 A81 1.87598 -0.00032 -0.00255 0.00000 -0.00254 1.87344 A82 1.98846 -0.00151 -0.00394 0.00000 -0.00394 1.98452 A83 1.91863 0.00096 0.00272 0.00000 0.00272 1.92135 A84 1.91674 -0.00025 -0.00183 0.00000 -0.00183 1.91491 A85 1.88078 0.00021 0.00077 0.00000 0.00076 1.88155 A86 1.87465 0.00068 0.00123 0.00000 0.00124 1.87589 A87 1.88106 -0.00003 0.00131 0.00000 0.00131 1.88237 A88 1.92085 -0.00093 -0.00413 0.00000 -0.00413 1.91673 A89 1.97681 0.00156 0.00118 0.00000 0.00118 1.97799 A90 1.92830 0.00031 0.00222 0.00000 0.00222 1.93052 A91 1.87769 -0.00047 0.00084 0.00000 0.00084 1.87853 A92 1.87782 -0.00002 -0.00041 0.00000 -0.00041 1.87742 A93 1.87889 -0.00053 0.00026 0.00000 0.00026 1.87915 A94 1.81014 0.00036 -0.00284 0.00000 -0.00283 1.80731 A95 1.91858 -0.00008 0.00416 0.00000 0.00416 1.92274 A96 1.96657 -0.00038 -0.00322 0.00000 -0.00322 1.96335 A97 1.94834 -0.00008 0.00293 0.00000 0.00293 1.95127 A98 1.95044 0.00019 0.00069 0.00000 0.00068 1.95113 A99 1.87105 -0.00002 -0.00154 0.00000 -0.00154 1.86951 A100 1.67223 -0.00079 -0.00134 0.00000 -0.00127 1.67096 A101 1.72911 -0.00008 -0.00242 0.00000 -0.00230 1.72680 A102 1.86139 0.00056 0.00082 0.00000 0.00084 1.86223 A103 1.92548 0.00031 0.00453 0.00000 0.00453 1.93001 A104 1.87025 -0.00015 0.00089 0.00000 0.00088 1.87112 A105 1.94614 -0.00074 -0.00296 0.00000 -0.00295 1.94318 A106 1.95371 0.00006 -0.00133 0.00000 -0.00134 1.95237 A107 1.90508 0.00002 -0.00161 0.00000 -0.00160 1.90348 A108 1.88035 -0.00026 -0.00219 0.00000 -0.00214 1.87821 A109 1.87160 0.00006 0.00309 0.00000 0.00306 1.87466 A110 1.92060 0.00009 0.00340 0.00000 0.00340 1.92400 A111 1.94777 -0.00001 0.00180 0.00000 0.00178 1.94955 A112 1.93472 0.00027 -0.00307 0.00000 -0.00308 1.93163 A113 1.90760 -0.00016 -0.00272 0.00000 -0.00271 1.90489 D1 0.85659 0.00136 0.01706 0.00000 0.01706 0.87365 D2 -1.25670 0.00181 0.01517 0.00000 0.01516 -1.24155 D3 2.95007 0.00014 0.00964 0.00000 0.00964 2.95971 D4 -1.19160 0.00158 0.02331 0.00000 0.02331 -1.16828 D5 2.97829 0.00203 0.02142 0.00000 0.02142 2.99971 D6 0.90188 0.00037 0.01589 0.00000 0.01590 0.91778 D7 2.98770 0.00263 0.02073 0.00000 0.02073 3.00843 D8 0.87440 0.00308 0.01884 0.00000 0.01883 0.89323 D9 -1.20201 0.00142 0.01331 0.00000 0.01331 -1.18870 D10 1.97185 -0.00204 -0.00310 0.00000 -0.00307 1.96878 D11 -0.83285 -0.00136 -0.02212 0.00000 -0.02213 -0.85498 D12 -2.29244 -0.00242 -0.00856 0.00000 -0.00854 -2.30098 D13 1.18604 -0.00174 -0.02757 0.00000 -0.02759 1.15845 D14 -0.12548 -0.00284 -0.01012 0.00000 -0.01010 -0.13558 D15 -2.93018 -0.00216 -0.02914 0.00000 -0.02915 -2.95933 D16 1.04048 -0.00010 -0.00454 0.00000 -0.00452 1.03596 D17 -1.07237 -0.00004 -0.00480 0.00000 -0.00479 -1.07715 D18 -3.13915 -0.00044 -0.00694 0.00000 -0.00693 3.13711 D19 -0.80747 0.00048 0.00208 0.00000 0.00207 -0.80540 D20 -2.92032 0.00054 0.00182 0.00000 0.00181 -2.91851 D21 1.29608 0.00014 -0.00032 0.00000 -0.00033 1.29575 D22 -3.06502 -0.00023 0.00192 0.00000 0.00193 -3.06310 D23 1.10531 -0.00017 0.00166 0.00000 0.00166 1.10698 D24 -0.96147 -0.00056 -0.00047 0.00000 -0.00047 -0.96195 D25 1.15770 -0.00019 -0.00471 0.00000 -0.00472 1.15298 D26 -0.94482 0.00002 -0.00364 0.00000 -0.00365 -0.94847 D27 -3.05422 -0.00060 -0.00642 0.00000 -0.00643 -3.06065 D28 3.07040 0.00036 -0.00214 0.00000 -0.00213 3.06827 D29 0.96789 0.00058 -0.00107 0.00000 -0.00106 0.96682 D30 -1.14152 -0.00005 -0.00385 0.00000 -0.00384 -1.14536 D31 -0.98889 0.00039 -0.00559 0.00000 -0.00558 -0.99447 D32 -3.09141 0.00060 -0.00452 0.00000 -0.00452 -3.09592 D33 1.08238 -0.00002 -0.00730 0.00000 -0.00729 1.07508 D34 -0.59493 -0.00089 -0.00606 0.00000 -0.00608 -0.60101 D35 -2.69433 -0.00124 -0.01224 0.00000 -0.01226 -2.70658 D36 1.48974 -0.00102 -0.00840 0.00000 -0.00842 1.48132 D37 1.53199 0.00098 -0.00375 0.00000 -0.00376 1.52824 D38 -0.56741 0.00063 -0.00993 0.00000 -0.00993 -0.57734 D39 -2.66653 0.00085 -0.00610 0.00000 -0.00609 -2.67262 D40 -2.66500 0.00074 -0.00298 0.00000 -0.00299 -2.66799 D41 1.51878 0.00039 -0.00916 0.00000 -0.00916 1.50962 D42 -0.58034 0.00061 -0.00533 0.00000 -0.00532 -0.58566 D43 1.23396 0.00114 0.00858 0.00000 0.00859 1.24255 D44 -1.00096 -0.00051 -0.00143 0.00000 -0.00141 -1.00238 D45 -3.01605 -0.00002 0.00238 0.00000 0.00240 -3.01366 D46 -0.78860 0.00124 0.01349 0.00000 0.01347 -0.77513 D47 -3.02353 -0.00040 0.00349 0.00000 0.00347 -3.02006 D48 1.24457 0.00008 0.00730 0.00000 0.00728 1.25185 D49 -2.93376 0.00189 0.01524 0.00000 0.01523 -2.91852 D50 1.11450 0.00024 0.00523 0.00000 0.00523 1.11974 D51 -0.90059 0.00073 0.00904 0.00000 0.00904 -0.89154 D52 -2.60335 -0.00001 -0.02003 0.00000 -0.02006 -2.62341 D53 0.34841 -0.00042 -0.00398 0.00000 -0.00395 0.34446 D54 0.13200 0.00009 0.00061 0.00000 0.00054 0.13254 D55 3.08376 -0.00031 0.01666 0.00000 0.01665 3.10041 D56 0.49482 0.00095 0.01623 0.00000 0.01627 0.51109 D57 -1.59046 0.00088 0.01236 0.00000 0.01240 -1.57806 D58 2.60706 0.00120 0.01357 0.00000 0.01360 2.62067 D59 -2.29180 -0.00040 -0.00447 0.00000 -0.00449 -2.29630 D60 1.90611 -0.00047 -0.00834 0.00000 -0.00837 1.89774 D61 -0.17956 -0.00015 -0.00713 0.00000 -0.00717 -0.18673 D62 0.07672 -0.00014 -0.00584 0.00000 -0.00583 0.07088 D63 2.14153 -0.00006 -0.00113 0.00000 -0.00112 2.14040 D64 -2.04635 -0.00001 -0.00059 0.00000 -0.00059 -2.04694 D65 2.17971 0.00002 0.00051 0.00000 0.00050 2.18021 D66 -2.03867 0.00010 0.00521 0.00000 0.00521 -2.03345 D67 0.05664 0.00015 0.00575 0.00000 0.00575 0.06239 D68 -1.99361 -0.00006 -0.00041 0.00000 -0.00041 -1.99402 D69 0.07120 0.00003 0.00430 0.00000 0.00430 0.07550 D70 2.16651 0.00007 0.00484 0.00000 0.00483 2.17134 D71 2.05341 -0.00115 -0.02138 0.00000 -0.02126 2.03215 D72 -2.17623 0.00071 -0.01610 0.00000 -0.01606 -2.19229 D73 -0.08820 -0.00077 -0.02667 0.00000 -0.02668 -0.11488 D74 -0.90372 -0.00090 -0.03680 0.00000 -0.03672 -0.94044 D75 1.14983 0.00095 -0.03152 0.00000 -0.03153 1.11830 D76 -3.04532 -0.00053 -0.04209 0.00000 -0.04215 -3.08747 D77 -2.20399 -0.00213 -0.00523 0.00000 -0.00530 -2.20929 D78 1.07321 -0.00053 0.02034 0.00000 0.02035 1.09356 D79 0.00782 -0.00029 0.00804 0.00000 0.00801 0.01582 D80 -2.99816 0.00131 0.03361 0.00000 0.03365 -2.96451 D81 2.01809 -0.00039 0.00417 0.00000 0.00411 2.02220 D82 -0.98789 0.00121 0.02974 0.00000 0.02976 -0.95813 D83 -0.80734 0.00213 0.04025 0.00000 0.04016 -0.76718 D84 -3.07455 0.00285 0.03434 0.00000 0.03428 -3.04027 D85 1.21938 0.00071 0.02940 0.00000 0.02940 1.24878 D86 -2.89476 0.00025 0.02992 0.00000 0.02986 -2.86490 D87 1.12122 0.00098 0.02401 0.00000 0.02397 1.14519 D88 -0.86804 -0.00117 0.01907 0.00000 0.01910 -0.84894 D89 1.34651 0.00049 0.03740 0.00000 0.03736 1.38387 D90 -0.92070 0.00122 0.03148 0.00000 0.03148 -0.88922 D91 -2.90995 -0.00092 0.02655 0.00000 0.02660 -2.88335 D92 -0.37479 -0.00174 -0.02669 0.00000 -0.02671 -0.40150 D93 -2.41148 -0.00115 -0.02730 0.00000 -0.02730 -2.43878 D94 1.82049 0.00191 -0.00826 0.00000 -0.00825 1.81224 D95 1.87538 -0.00017 -0.01139 0.00000 -0.01143 1.86395 D96 -0.16131 0.00042 -0.01200 0.00000 -0.01202 -0.17333 D97 -2.21253 0.00349 0.00704 0.00000 0.00703 -2.20550 D98 -2.38706 -0.00150 -0.03409 0.00000 -0.03416 -2.42122 D99 1.85943 -0.00091 -0.03470 0.00000 -0.03475 1.82469 D100 -0.19178 0.00215 -0.01566 0.00000 -0.01570 -0.20748 D101 1.51711 -0.00098 0.00121 0.00000 0.00125 1.51836 D102 -0.60427 -0.00085 -0.00811 0.00000 -0.00801 -0.61227 D103 -2.61552 -0.00313 -0.02657 0.00000 -0.02652 -2.64205 D104 -0.75617 -0.00145 -0.00863 0.00000 -0.00870 -0.76487 D105 -2.87755 -0.00132 -0.01794 0.00000 -0.01796 -2.89551 D106 1.39438 -0.00360 -0.03641 0.00000 -0.03648 1.35791 D107 -2.78437 0.00112 0.01958 0.00000 0.01957 -2.76480 D108 1.37743 0.00125 0.01026 0.00000 0.01031 1.38774 D109 -0.63382 -0.00103 -0.00821 0.00000 -0.00820 -0.64203 D110 2.29315 -0.00057 -0.00687 0.00000 -0.00682 2.28634 D111 -1.86940 -0.00013 -0.01440 0.00000 -0.01434 -1.88374 D112 0.14714 -0.00103 -0.01965 0.00000 -0.01962 0.12752 D113 -0.98279 -0.00214 -0.03274 0.00000 -0.03272 -1.01551 D114 1.13784 -0.00170 -0.04028 0.00000 -0.04025 1.09760 D115 -3.12881 -0.00260 -0.04553 0.00000 -0.04553 3.10885 D116 0.85163 0.00060 0.02381 0.00000 0.02382 0.87546 D117 -1.27847 0.00060 0.02164 0.00000 0.02166 -1.25681 D118 3.03198 0.00056 0.02285 0.00000 0.02288 3.05487 D119 -1.26912 0.00135 0.02167 0.00000 0.02161 -1.24751 D120 2.88396 0.00134 0.01950 0.00000 0.01945 2.90341 D121 0.91123 0.00131 0.02071 0.00000 0.02068 0.93190 D122 2.91822 -0.00214 0.01168 0.00000 0.01164 2.92986 D123 0.78812 -0.00214 0.00951 0.00000 0.00947 0.79759 D124 -1.18462 -0.00218 0.01072 0.00000 0.01070 -1.17392 D125 -1.05064 0.00018 -0.00450 0.00000 -0.00453 -1.05518 D126 3.10505 -0.00089 -0.01069 0.00000 -0.01071 3.09433 D127 1.02966 -0.00047 -0.00502 0.00000 -0.00504 1.02463 D128 1.13320 0.00092 0.00989 0.00000 0.00992 1.14311 D129 -0.99430 -0.00015 0.00370 0.00000 0.00374 -0.99056 D130 -3.06968 0.00027 0.00937 0.00000 0.00941 -3.06027 D131 3.12127 0.00107 0.01337 0.00000 0.01336 3.13463 D132 0.99377 0.00000 0.00719 0.00000 0.00718 1.00095 D133 -1.08161 0.00042 0.01286 0.00000 0.01285 -1.06876 D134 1.08265 0.00045 0.01841 0.00000 0.01846 1.10111 D135 -0.98622 -0.00136 0.00448 0.00000 0.00448 -0.98173 D136 -3.02039 -0.00116 0.00470 0.00000 0.00468 -3.01570 D137 -3.09093 0.00339 0.04593 0.00000 0.04600 -3.04493 D138 1.12339 0.00159 0.03200 0.00000 0.03203 1.15541 D139 -0.91078 0.00178 0.03223 0.00000 0.03223 -0.87855 D140 -1.07160 0.00255 0.03887 0.00000 0.03891 -1.03268 D141 -3.14047 0.00075 0.02493 0.00000 0.02494 -3.11553 D142 1.10855 0.00094 0.02516 0.00000 0.02514 1.13369 D143 -2.59834 0.00042 0.01455 0.00000 0.01461 -2.58373 D144 1.55766 -0.00123 0.00181 0.00000 0.00183 1.55949 D145 -0.52161 0.00093 0.02355 0.00000 0.02351 -0.49811 D146 2.16366 0.00267 0.00125 0.00000 0.00130 2.16496 D147 -1.96677 0.00181 -0.01533 0.00000 -0.01538 -1.98215 D148 0.10862 -0.00084 -0.02870 0.00000 -0.02866 0.07996 D149 -0.40374 0.00077 -0.00727 0.00000 -0.00726 -0.41100 D150 1.70630 0.00001 -0.01607 0.00000 -0.01610 1.69020 D151 -2.53291 -0.00040 -0.01808 0.00000 -0.01809 -2.55101 D152 1.64665 0.00103 -0.00013 0.00000 -0.00009 1.64656 D153 -2.52650 0.00027 -0.00893 0.00000 -0.00893 -2.53542 D154 -0.48253 -0.00014 -0.01094 0.00000 -0.01092 -0.49345 D155 -2.57592 0.00135 0.01056 0.00000 0.01059 -2.56533 D156 -0.46588 0.00060 0.00176 0.00000 0.00175 -0.46413 D157 1.57809 0.00019 -0.00025 0.00000 -0.00025 1.57784 D158 -0.56311 -0.00119 -0.01380 0.00000 -0.01385 -0.57696 D159 -2.69609 -0.00038 -0.00299 0.00000 -0.00301 -2.69910 D160 1.54897 -0.00039 -0.00335 0.00000 -0.00336 1.54561 D161 1.54363 -0.00085 -0.01329 0.00000 -0.01332 1.53031 D162 -0.58935 -0.00004 -0.00248 0.00000 -0.00247 -0.59182 D163 -2.62748 -0.00005 -0.00283 0.00000 -0.00282 -2.63031 D164 -2.73435 -0.00059 -0.00827 0.00000 -0.00831 -2.74266 D165 1.41586 0.00022 0.00254 0.00000 0.00253 1.41839 D166 -0.62227 0.00021 0.00219 0.00000 0.00218 -0.62009 D167 0.87716 -0.00080 -0.01002 0.00000 -0.01000 0.86716 D168 -1.23907 -0.00042 -0.00955 0.00000 -0.00955 -1.24861 D169 2.97209 -0.00052 -0.01067 0.00000 -0.01066 2.96143 D170 0.45789 0.00042 0.02487 0.00000 0.02487 0.48276 D171 2.55675 0.00030 0.02750 0.00000 0.02750 2.58425 D172 -1.65329 0.00020 0.02795 0.00000 0.02793 -1.62536 D173 -0.87758 -0.00016 -0.01274 0.00000 -0.01276 -0.89035 D174 -2.92771 -0.00007 -0.01616 0.00000 -0.01618 -2.94390 D175 1.22474 -0.00005 -0.01177 0.00000 -0.01178 1.21296 D176 1.22544 0.00014 -0.00841 0.00000 -0.00842 1.21703 D177 -0.82469 0.00023 -0.01184 0.00000 -0.01184 -0.83652 D178 -2.95542 0.00025 -0.00744 0.00000 -0.00743 -2.96285 D179 -2.91784 -0.00034 -0.01359 0.00000 -0.01360 -2.93144 D180 1.31521 -0.00025 -0.01701 0.00000 -0.01702 1.29819 D181 -0.81552 -0.00023 -0.01262 0.00000 -0.01262 -0.82813 Item Value Threshold Converged? Maximum Force 0.009625 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.148304 0.001800 NO RMS Displacement 0.040326 0.001200 NO Predicted change in Energy=-7.256489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.743405 -0.548797 0.656328 2 6 0 -3.731670 0.636354 -0.381972 3 6 0 -2.519220 -1.252575 0.076466 4 6 0 -3.632810 -0.106526 -1.740843 5 6 0 -1.353064 -1.356374 0.728211 6 6 0 -2.546033 1.639207 -0.167688 7 6 0 0.015221 -1.435761 0.122315 8 6 0 0.868417 -0.190554 0.540700 9 6 0 -1.125878 1.147584 -0.524842 10 6 0 0.080217 1.203932 0.457090 11 6 0 2.258568 -0.154650 -0.185831 12 6 0 2.145450 0.551251 -1.546357 13 6 0 0.985850 2.344488 -0.112300 14 6 0 1.734419 2.033212 -1.421705 15 8 0 -0.893187 0.848946 -1.690220 16 1 0 -4.653171 1.225107 -0.301682 17 1 0 -1.362475 -1.222144 1.807964 18 1 0 0.545548 -2.320802 0.486917 19 1 0 -0.041900 -1.515220 -0.965473 20 1 0 1.100500 -0.330614 1.598983 21 6 0 -0.296776 1.631147 1.888517 22 1 0 1.375302 0.017182 -2.107247 23 1 0 3.089029 0.453247 -2.090270 24 1 0 1.711204 2.587566 0.669956 25 1 0 0.376232 3.248443 -0.231731 26 1 0 2.624286 2.669894 -1.456408 27 1 0 1.114936 2.293669 -2.282106 28 6 0 -5.039383 -1.386365 0.525920 29 1 0 -5.179158 -1.826769 -0.461686 30 1 0 -5.913707 -0.762581 0.741291 31 1 0 -5.024407 -2.205505 1.252157 32 6 0 -3.651220 -0.107315 2.119672 33 1 0 -4.553485 0.447880 2.397619 34 1 0 -2.794665 0.532227 2.323768 35 1 0 -3.581538 -0.977227 2.781089 36 6 0 -2.745960 -1.350370 -1.423300 37 1 0 -2.591268 2.041059 0.843583 38 1 0 -2.716999 2.479005 -0.851951 39 1 0 -3.257955 -2.288589 -1.667773 40 1 0 -1.814745 -1.337262 -1.986997 41 1 0 -3.187929 0.517461 -2.515357 42 1 0 -4.629399 -0.402694 -2.077237 43 16 0 2.922515 -1.892602 -0.421864 44 16 0 3.554900 0.740006 0.890225 45 6 0 4.686383 -1.434875 -0.282615 46 6 0 4.820710 -0.588647 0.975971 47 1 0 5.011682 -0.883585 -1.169371 48 1 0 5.257467 -2.365196 -0.210866 49 1 0 5.799964 -0.104487 1.035297 50 1 0 4.668034 -1.199154 1.869551 51 1 0 -0.940012 0.904477 2.383528 52 1 0 -0.797883 2.603750 1.903441 53 1 0 0.614464 1.724640 2.486599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5009070 0.1483611 0.1407402 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2532.2321785235 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2532.1511966823 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006334 -0.000742 -0.000607 Ang= -0.73 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009756 0.001139 0.000984 Ang= 1.13 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= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2826 1547. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1824 1467. Error on total polarization charges = 0.01172 SCF Done: E(RB3LYP) = -1651.88112670 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464098 0.000098592 -0.000386384 2 6 0.000055531 0.000416116 -0.000775884 3 6 -0.000889367 -0.000652183 0.001438671 4 6 0.000343719 -0.001103497 -0.000945909 5 6 0.000713701 -0.000200198 -0.000924432 6 6 -0.000496926 -0.000251472 -0.000318339 7 6 -0.000484089 0.001394605 -0.000252645 8 6 0.000292188 0.001331028 0.000234539 9 6 -0.001052792 -0.001250418 -0.000369173 10 6 0.000682070 0.000193847 0.000336550 11 6 -0.000742806 -0.000005907 0.000179916 12 6 -0.000194149 -0.001294896 -0.001195127 13 6 -0.001156713 -0.000167347 0.000085741 14 6 0.000174299 -0.000578486 -0.000613920 15 8 -0.000117867 0.001513635 0.000605301 16 1 -0.000245053 -0.000335655 0.000207499 17 1 0.000697997 0.000475776 -0.000328663 18 1 -0.000818872 -0.000151402 -0.000027041 19 1 0.000738180 -0.000108720 -0.000209109 20 1 -0.000286617 -0.001413379 0.000304315 21 6 -0.000280874 0.001020492 -0.000408555 22 1 -0.000257582 0.000303561 0.000596078 23 1 0.000305167 0.000196302 0.000465917 24 1 0.000299288 0.000201607 -0.000295632 25 1 -0.000144808 0.000363967 0.000047998 26 1 0.000147247 0.000276639 0.000298252 27 1 -0.000155587 -0.000002677 0.000322847 28 6 0.000715095 0.000289491 0.000046699 29 1 -0.000260295 0.000294960 0.000298024 30 1 -0.000077074 -0.000173358 0.000250297 31 1 -0.000024417 0.000102163 0.000009575 32 6 0.000087876 0.000040585 0.000515002 33 1 0.000005605 0.000015103 -0.000060383 34 1 0.000072721 -0.000607486 0.000241031 35 1 -0.000020885 -0.000022937 -0.000122471 36 6 0.001142215 0.000511086 -0.000714321 37 1 0.000246928 0.000163065 0.000252490 38 1 -0.000054947 -0.000228438 0.000196670 39 1 0.000267740 -0.000275422 0.000009126 40 1 -0.000207764 0.000339921 -0.000163218 41 1 0.000192217 0.000199257 -0.000222347 42 1 -0.000066313 0.000152109 0.000344534 43 16 0.001087302 -0.000086325 0.000441383 44 16 0.000260071 -0.000935299 0.000560059 45 6 0.000193863 -0.000567668 0.000106194 46 6 -0.000462943 0.000547718 0.000243478 47 1 -0.000158878 -0.000062526 -0.000036184 48 1 0.000080833 -0.000037105 0.000047975 49 1 0.000153396 0.000149970 0.000101101 50 1 0.000327179 0.000091175 0.000039360 51 1 -0.000180443 0.000027630 -0.000306212 52 1 0.000072123 0.000046760 -0.000016545 53 1 -0.000052392 -0.000244356 -0.000134128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513635 RMS 0.000504941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001654744 RMS 0.000409637 Search for a local minimum. Step number 7 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 6 5 7 ITU= 0 -1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00270 0.00287 0.00366 Eigenvalues --- 0.00381 0.00451 0.00558 0.00757 0.00970 Eigenvalues --- 0.01028 0.01179 0.01334 0.01471 0.01736 Eigenvalues --- 0.01962 0.02243 0.02558 0.02733 0.03350 Eigenvalues --- 0.03458 0.03489 0.03656 0.03853 0.04050 Eigenvalues --- 0.04213 0.04399 0.04465 0.04524 0.04723 Eigenvalues --- 0.04756 0.04837 0.04917 0.04975 0.05005 Eigenvalues --- 0.05052 0.05182 0.05210 0.05236 0.05437 Eigenvalues --- 0.05546 0.05597 0.05602 0.05610 0.05654 Eigenvalues --- 0.05837 0.05866 0.06063 0.06109 0.06361 Eigenvalues --- 0.06846 0.06880 0.07222 0.07628 0.07896 Eigenvalues --- 0.08021 0.08114 0.08233 0.08412 0.08554 Eigenvalues --- 0.08818 0.08997 0.09036 0.09437 0.09766 Eigenvalues --- 0.10009 0.10048 0.10329 0.10434 0.10891 Eigenvalues --- 0.10972 0.11363 0.11740 0.11987 0.12249 Eigenvalues --- 0.12666 0.13867 0.14752 0.15605 0.15879 Eigenvalues --- 0.15973 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16100 0.16117 0.17422 Eigenvalues --- 0.18929 0.19441 0.19847 0.20160 0.20708 Eigenvalues --- 0.20948 0.21344 0.21778 0.23586 0.24022 Eigenvalues --- 0.24368 0.25141 0.25302 0.25447 0.25645 Eigenvalues --- 0.25912 0.26112 0.26839 0.27106 0.27506 Eigenvalues --- 0.27751 0.28006 0.28127 0.28682 0.28860 Eigenvalues --- 0.29019 0.29415 0.29717 0.30162 0.31717 Eigenvalues --- 0.32020 0.33380 0.33721 0.33745 0.33766 Eigenvalues --- 0.33843 0.33922 0.33929 0.33966 0.33982 Eigenvalues --- 0.34010 0.34031 0.34035 0.34047 0.34062 Eigenvalues --- 0.34090 0.34129 0.34139 0.34180 0.34210 Eigenvalues --- 0.34234 0.34348 0.34352 0.34353 0.34435 Eigenvalues --- 0.34603 0.34972 0.35020 0.35094 0.35182 Eigenvalues --- 0.36552 0.53844 0.86891 RFO step: Lambda=-1.18264715D-03 EMin= 2.30047510D-03 Quartic linear search produced a step of -0.01966. Iteration 1 RMS(Cart)= 0.06126121 RMS(Int)= 0.00089450 Iteration 2 RMS(Cart)= 0.00181212 RMS(Int)= 0.00015792 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00015792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97762 -0.00076 -0.00002 -0.00417 -0.00413 2.97349 R2 2.88465 0.00007 0.00000 0.00005 0.00021 2.88486 R3 2.92638 -0.00011 -0.00003 0.00092 0.00089 2.92728 R4 2.89368 0.00005 0.00000 0.00036 0.00036 2.89404 R5 2.93253 -0.00109 0.00003 -0.00593 -0.00590 2.92663 R6 2.96233 -0.00097 0.00004 -0.00859 -0.00857 2.95377 R7 2.07202 0.00015 0.00000 0.00055 0.00055 2.07257 R8 2.53214 0.00077 0.00001 0.00162 0.00170 2.53384 R9 2.87231 -0.00085 0.00001 -0.00270 -0.00271 2.86960 R10 2.94851 -0.00036 0.00004 -0.00238 -0.00235 2.94615 R11 2.05898 0.00021 0.00000 0.00093 0.00092 2.05990 R12 2.06497 0.00025 0.00000 0.00085 0.00085 2.06582 R13 2.83183 0.00023 0.00004 0.00045 0.00065 2.83247 R14 2.05622 0.00014 -0.00002 0.00122 0.00121 2.05743 R15 2.91906 0.00026 0.00001 -0.00146 -0.00163 2.91743 R16 2.05815 -0.00008 -0.00002 0.00091 0.00088 2.05904 R17 2.07242 -0.00003 0.00000 0.00004 0.00004 2.07247 R18 2.96002 -0.00116 0.00010 -0.00940 -0.00936 2.95066 R19 2.06792 0.00062 -0.00003 0.00378 0.00375 2.07166 R20 2.06392 -0.00047 0.00002 -0.00200 -0.00199 2.06194 R21 3.03113 -0.00092 -0.00010 -0.00117 -0.00157 3.02957 R22 2.96492 -0.00165 0.00017 -0.01606 -0.01598 2.94894 R23 2.06443 0.00058 -0.00003 0.00337 0.00333 2.06776 R24 2.94096 -0.00017 0.00009 -0.00632 -0.00626 2.93470 R25 2.31554 0.00145 -0.00005 0.00391 0.00387 2.31941 R26 2.95502 -0.00062 -0.00002 -0.00041 -0.00046 2.95456 R27 2.91142 -0.00058 0.00002 -0.00265 -0.00264 2.90878 R28 2.90436 -0.00067 -0.00007 -0.00025 -0.00030 2.90406 R29 3.54394 -0.00120 0.00012 -0.01337 -0.01323 3.53070 R30 3.60476 -0.00054 -0.00006 -0.00246 -0.00254 3.60222 R31 2.91575 -0.00042 -0.00004 -0.00031 -0.00021 2.91554 R32 2.06401 0.00056 -0.00002 0.00295 0.00293 2.06693 R33 2.06646 -0.00008 0.00000 -0.00017 -0.00017 2.06629 R34 2.91029 -0.00087 0.00004 -0.00416 -0.00402 2.90627 R35 2.06763 0.00038 0.00002 0.00035 0.00037 2.06801 R36 2.07271 -0.00011 0.00000 -0.00029 -0.00029 2.07241 R37 2.06874 0.00011 0.00001 0.00024 0.00025 2.06899 R38 2.06308 0.00030 0.00000 0.00119 0.00119 2.06427 R39 2.05871 0.00004 -0.00003 0.00202 0.00198 2.06069 R40 2.06775 0.00006 -0.00002 0.00088 0.00087 2.06862 R41 2.06733 0.00008 -0.00001 0.00057 0.00056 2.06789 R42 2.06046 0.00049 0.00001 0.00116 0.00117 2.06163 R43 2.07003 0.00018 0.00000 0.00061 0.00061 2.07064 R44 2.06891 -0.00007 0.00000 -0.00006 -0.00006 2.06885 R45 2.06973 -0.00003 0.00000 0.00003 0.00002 2.06975 R46 2.05655 -0.00043 -0.00002 -0.00011 -0.00013 2.05643 R47 2.06929 0.00008 0.00000 0.00035 0.00034 2.06964 R48 2.07195 -0.00013 0.00002 -0.00114 -0.00113 2.07083 R49 2.05719 0.00041 -0.00002 0.00216 0.00214 2.05933 R50 3.45367 -0.00032 0.00002 -0.00302 -0.00299 3.45068 R51 3.47162 -0.00026 -0.00002 -0.00046 -0.00049 3.47113 R52 2.87722 -0.00031 0.00002 -0.00075 -0.00071 2.87651 R53 2.06670 -0.00012 0.00001 -0.00058 -0.00057 2.06613 R54 2.06731 -0.00009 0.00001 -0.00050 -0.00049 2.06682 R55 2.06739 0.00008 0.00001 0.00013 0.00014 2.06753 R56 2.06535 -0.00018 0.00001 -0.00076 -0.00075 2.06460 A1 1.66141 -0.00010 -0.00004 -0.00208 -0.00220 1.65921 A2 1.93644 -0.00036 -0.00003 -0.00648 -0.00642 1.93002 A3 1.99591 0.00016 0.00008 -0.00150 -0.00146 1.99445 A4 1.97121 0.00009 -0.00005 -0.00018 -0.00024 1.97097 A5 2.03494 0.00028 0.00003 0.00915 0.00922 2.04416 A6 1.86168 -0.00009 0.00000 0.00018 0.00011 1.86179 A7 1.78997 0.00015 -0.00011 0.00007 -0.00001 1.78996 A8 1.97875 0.00106 0.00006 0.00352 0.00327 1.98203 A9 1.92768 -0.00060 0.00004 -0.00145 -0.00133 1.92635 A10 1.95818 -0.00129 0.00005 -0.01540 -0.01526 1.94292 A11 1.95488 0.00025 -0.00005 0.00395 0.00387 1.95874 A12 1.85681 0.00042 0.00000 0.00893 0.00904 1.86585 A13 2.15184 0.00149 0.00012 0.00618 0.00618 2.15802 A14 1.85965 0.00005 -0.00011 -0.00053 -0.00065 1.85900 A15 2.22028 -0.00162 0.00007 -0.01195 -0.01198 2.20830 A16 1.81278 0.00009 -0.00001 -0.00122 -0.00123 1.81154 A17 1.95445 -0.00018 0.00005 -0.00506 -0.00499 1.94946 A18 1.91901 0.00013 -0.00006 0.00655 0.00645 1.92546 A19 1.94888 0.00009 0.00005 -0.00428 -0.00433 1.94455 A20 1.94439 -0.00014 0.00000 0.00362 0.00368 1.94807 A21 1.88470 0.00001 -0.00003 0.00053 0.00052 1.88522 A22 2.21692 -0.00157 0.00001 -0.00983 -0.00982 2.20709 A23 2.05508 0.00115 -0.00001 0.00838 0.00836 2.06344 A24 1.99946 0.00040 0.00002 0.00168 0.00170 2.00116 A25 2.04896 -0.00097 0.00007 -0.01074 -0.01154 2.03742 A26 1.90875 0.00052 0.00008 0.00492 0.00527 1.91401 A27 1.86157 -0.00020 -0.00011 -0.00169 -0.00158 1.85998 A28 1.95013 0.00072 0.00000 0.00791 0.00811 1.95824 A29 1.81602 0.00009 -0.00003 0.00042 0.00068 1.81671 A30 1.86536 -0.00019 -0.00003 -0.00096 -0.00110 1.86426 A31 1.92542 -0.00034 0.00021 -0.00673 -0.00722 1.91820 A32 1.92905 -0.00022 0.00005 -0.00265 -0.00238 1.92666 A33 1.93778 0.00035 -0.00016 0.00549 0.00550 1.94327 A34 1.86500 0.00081 -0.00008 0.00950 0.00975 1.87475 A35 1.93088 -0.00058 0.00002 -0.00724 -0.00714 1.92374 A36 1.87376 -0.00001 -0.00005 0.00195 0.00182 1.87558 A37 1.99274 0.00056 0.00003 0.00209 0.00152 1.99426 A38 1.95748 -0.00052 0.00017 -0.01326 -0.01241 1.94507 A39 1.84684 -0.00017 0.00018 -0.01020 -0.00999 1.83684 A40 1.97290 -0.00026 -0.00007 -0.00167 -0.00206 1.97084 A41 1.84040 -0.00019 -0.00022 0.00973 0.00971 1.85011 A42 1.83722 0.00062 -0.00011 0.01580 0.01557 1.85279 A43 2.15927 0.00083 0.00017 -0.01262 -0.01311 2.14616 A44 2.06242 -0.00034 -0.00014 0.00306 0.00199 2.06440 A45 2.05074 -0.00055 -0.00007 -0.00085 -0.00190 2.04884 A46 1.96301 0.00000 0.00006 -0.00235 -0.00259 1.96041 A47 1.94819 0.00027 -0.00013 0.00685 0.00663 1.95482 A48 1.88903 -0.00061 0.00000 -0.00521 -0.00514 1.88389 A49 1.81883 -0.00053 0.00005 -0.00555 -0.00528 1.81355 A50 1.98954 0.00076 0.00015 -0.00086 -0.00064 1.98891 A51 1.85227 0.00013 -0.00014 0.00830 0.00815 1.86042 A52 1.93394 0.00016 0.00000 -0.00517 -0.00551 1.92843 A53 1.92918 -0.00029 0.00032 -0.01244 -0.01192 1.91726 A54 1.93012 -0.00027 -0.00008 0.00080 0.00077 1.93090 A55 1.91801 -0.00001 -0.00008 0.00551 0.00548 1.92350 A56 1.91130 -0.00008 -0.00024 0.01084 0.01073 1.92203 A57 1.83904 0.00051 0.00007 0.00107 0.00091 1.83995 A58 1.97059 -0.00005 -0.00014 0.00303 0.00289 1.97348 A59 1.85658 0.00004 0.00004 0.00196 0.00200 1.85858 A60 1.91308 0.00057 -0.00009 0.01114 0.01106 1.92413 A61 1.90000 0.00012 0.00019 -0.00815 -0.00807 1.89193 A62 1.93492 -0.00054 0.00000 -0.00424 -0.00420 1.93072 A63 1.88513 -0.00012 0.00002 -0.00405 -0.00408 1.88105 A64 2.03049 -0.00024 0.00002 -0.00107 -0.00137 2.02911 A65 1.86049 0.00032 -0.00002 0.00713 0.00712 1.86761 A66 1.89534 0.00021 -0.00008 0.00313 0.00322 1.89857 A67 1.90767 -0.00002 0.00002 -0.00067 -0.00055 1.90712 A68 1.92213 -0.00021 0.00003 -0.00660 -0.00649 1.91564 A69 1.83715 -0.00003 0.00003 -0.00157 -0.00161 1.83554 A70 1.97393 -0.00017 -0.00007 0.00118 0.00098 1.97491 A71 1.91718 0.00016 -0.00006 0.00398 0.00403 1.92121 A72 1.89297 -0.00008 0.00009 -0.00366 -0.00362 1.88935 A73 1.88022 0.00000 -0.00001 0.00182 0.00182 1.88203 A74 1.92414 0.00019 0.00010 -0.00242 -0.00228 1.92187 A75 1.87288 -0.00009 -0.00003 -0.00092 -0.00096 1.87192 A76 1.96241 -0.00010 0.00006 -0.00342 -0.00336 1.95905 A77 1.95111 0.00002 0.00001 0.00010 0.00011 1.95122 A78 1.90479 0.00024 -0.00006 0.00425 0.00418 1.90897 A79 1.89262 0.00013 0.00002 0.00080 0.00082 1.89344 A80 1.87591 -0.00024 0.00000 -0.00327 -0.00327 1.87264 A81 1.87344 -0.00006 -0.00003 0.00161 0.00157 1.87501 A82 1.98452 -0.00019 -0.00005 0.00091 0.00086 1.98537 A83 1.92135 0.00041 0.00003 0.00239 0.00242 1.92378 A84 1.91491 -0.00006 -0.00002 0.00031 0.00028 1.91519 A85 1.88155 -0.00013 0.00001 -0.00179 -0.00178 1.87976 A86 1.87589 0.00005 0.00002 -0.00162 -0.00160 1.87429 A87 1.88237 -0.00008 0.00002 -0.00037 -0.00035 1.88202 A88 1.91673 -0.00010 -0.00005 0.00101 0.00096 1.91768 A89 1.97799 0.00064 0.00002 0.00363 0.00365 1.98164 A90 1.93052 -0.00003 0.00003 -0.00076 -0.00073 1.92979 A91 1.87853 -0.00032 0.00001 -0.00298 -0.00297 1.87556 A92 1.87742 0.00000 -0.00001 -0.00016 -0.00017 1.87725 A93 1.87915 -0.00023 0.00000 -0.00099 -0.00099 1.87816 A94 1.80731 -0.00007 -0.00004 -0.00001 -0.00004 1.80726 A95 1.92274 -0.00007 0.00005 -0.00456 -0.00448 1.91826 A96 1.96335 0.00002 -0.00004 0.00379 0.00371 1.96706 A97 1.95127 -0.00026 0.00004 -0.00344 -0.00338 1.94789 A98 1.95113 0.00030 0.00001 0.00186 0.00183 1.95296 A99 1.86951 0.00006 -0.00002 0.00208 0.00207 1.87159 A100 1.67096 -0.00024 -0.00002 -0.00450 -0.00477 1.66620 A101 1.72680 -0.00031 -0.00003 -0.00020 -0.00069 1.72611 A102 1.86223 0.00017 0.00001 0.00436 0.00426 1.86650 A103 1.93001 -0.00017 0.00006 -0.00559 -0.00553 1.92448 A104 1.87112 0.00002 0.00001 0.00132 0.00140 1.87252 A105 1.94318 0.00002 -0.00004 0.00119 0.00114 1.94432 A106 1.95237 -0.00003 -0.00002 -0.00039 -0.00035 1.95202 A107 1.90348 -0.00002 -0.00002 -0.00094 -0.00097 1.90250 A108 1.87821 0.00006 -0.00003 0.00636 0.00608 1.88430 A109 1.87466 -0.00003 0.00004 -0.00104 -0.00090 1.87376 A110 1.92400 -0.00025 0.00004 -0.00676 -0.00667 1.91732 A111 1.94955 0.00013 0.00002 -0.00087 -0.00082 1.94873 A112 1.93163 0.00009 -0.00004 0.00208 0.00214 1.93377 A113 1.90489 -0.00001 -0.00003 0.00003 -0.00004 1.90485 D1 0.87365 -0.00007 0.00022 0.00485 0.00506 0.87871 D2 -1.24155 0.00084 0.00019 0.02157 0.02179 -1.21976 D3 2.95971 0.00003 0.00012 0.00881 0.00893 2.96864 D4 -1.16828 -0.00001 0.00030 0.00797 0.00824 -1.16004 D5 2.99971 0.00090 0.00027 0.02469 0.02497 3.02468 D6 0.91778 0.00009 0.00020 0.01193 0.01212 0.92989 D7 3.00843 0.00026 0.00026 0.01369 0.01393 3.02236 D8 0.89323 0.00117 0.00024 0.03041 0.03066 0.92390 D9 -1.18870 0.00036 0.00017 0.01766 0.01781 -1.17089 D10 1.96878 -0.00040 -0.00004 -0.02139 -0.02167 1.94710 D11 -0.85498 0.00022 -0.00028 -0.00001 -0.00032 -0.85529 D12 -2.30098 -0.00083 -0.00011 -0.02981 -0.03009 -2.33107 D13 1.15845 -0.00021 -0.00035 -0.00843 -0.00874 1.14972 D14 -0.13558 -0.00064 -0.00013 -0.02196 -0.02225 -0.15783 D15 -2.95933 -0.00002 -0.00037 -0.00057 -0.00089 -2.96022 D16 1.03596 -0.00005 -0.00006 -0.00349 -0.00356 1.03240 D17 -1.07715 -0.00004 -0.00006 -0.00355 -0.00362 -1.08077 D18 3.13711 -0.00015 -0.00009 -0.00474 -0.00483 3.13228 D19 -0.80540 0.00023 0.00003 0.00264 0.00269 -0.80271 D20 -2.91851 0.00024 0.00002 0.00258 0.00262 -2.91589 D21 1.29575 0.00012 0.00000 0.00140 0.00141 1.29716 D22 -3.06310 -0.00013 0.00002 -0.00936 -0.00934 -3.07244 D23 1.10698 -0.00012 0.00002 -0.00942 -0.00941 1.09757 D24 -0.96195 -0.00024 -0.00001 -0.01060 -0.01062 -0.97256 D25 1.15298 -0.00012 -0.00006 0.01054 0.01054 1.16352 D26 -0.94847 -0.00008 -0.00005 0.01120 0.01121 -0.93726 D27 -3.06065 -0.00021 -0.00008 0.01050 0.01048 -3.05017 D28 3.06827 0.00004 -0.00003 0.01284 0.01276 3.08103 D29 0.96682 0.00008 -0.00001 0.01350 0.01344 0.98026 D30 -1.14536 -0.00004 -0.00005 0.01280 0.01271 -1.13265 D31 -0.99447 0.00029 -0.00007 0.01966 0.01958 -0.97489 D32 -3.09592 0.00033 -0.00006 0.02032 0.02025 -3.07567 D33 1.07508 0.00021 -0.00009 0.01963 0.01952 1.09460 D34 -0.60101 -0.00021 -0.00008 -0.00740 -0.00747 -0.60847 D35 -2.70658 -0.00027 -0.00016 0.00115 0.00106 -2.70552 D36 1.48132 -0.00026 -0.00011 -0.00065 -0.00067 1.48065 D37 1.52824 0.00048 -0.00005 -0.01112 -0.01137 1.51687 D38 -0.57734 0.00041 -0.00013 -0.00256 -0.00284 -0.58017 D39 -2.67262 0.00043 -0.00008 -0.00436 -0.00458 -2.67719 D40 -2.66799 0.00030 -0.00004 -0.00760 -0.00772 -2.67570 D41 1.50962 0.00023 -0.00012 0.00096 0.00081 1.51043 D42 -0.58566 0.00024 -0.00007 -0.00084 -0.00092 -0.58659 D43 1.24255 0.00064 0.00011 0.02637 0.02621 1.26877 D44 -1.00238 -0.00003 -0.00002 0.01978 0.01974 -0.98264 D45 -3.01366 0.00004 0.00003 0.01936 0.01925 -2.99441 D46 -0.77513 0.00063 0.00017 0.03435 0.03433 -0.74080 D47 -3.02006 -0.00005 0.00004 0.02776 0.02786 -2.99220 D48 1.25185 0.00002 0.00009 0.02734 0.02737 1.27921 D49 -2.91852 0.00082 0.00019 0.03285 0.03286 -2.88566 D50 1.11974 0.00015 0.00007 0.02626 0.02639 1.14612 D51 -0.89154 0.00022 0.00012 0.02584 0.02590 -0.86565 D52 -2.62341 -0.00070 -0.00025 -0.02020 -0.02028 -2.64369 D53 0.34446 -0.00077 -0.00005 -0.01816 -0.01822 0.32624 D54 0.13254 -0.00096 0.00001 -0.04296 -0.04286 0.08968 D55 3.10041 -0.00103 0.00021 -0.04093 -0.04080 3.05961 D56 0.51109 -0.00028 0.00021 -0.00362 -0.00333 0.50776 D57 -1.57806 0.00010 0.00016 0.00263 0.00280 -1.57525 D58 2.62067 0.00005 0.00017 0.00062 0.00082 2.62149 D59 -2.29630 -0.00039 -0.00006 0.01439 0.01438 -2.28192 D60 1.89774 -0.00001 -0.00011 0.02064 0.02052 1.91825 D61 -0.18673 -0.00005 -0.00009 0.01863 0.01853 -0.16819 D62 0.07088 0.00018 -0.00007 0.00595 0.00580 0.07668 D63 2.14040 -0.00007 -0.00001 -0.00114 -0.00117 2.13923 D64 -2.04694 0.00004 -0.00001 0.00043 0.00041 -2.04653 D65 2.18021 0.00006 0.00001 -0.00310 -0.00315 2.17706 D66 -2.03345 -0.00019 0.00007 -0.01020 -0.01013 -2.04358 D67 0.06239 -0.00008 0.00007 -0.00862 -0.00855 0.05385 D68 -1.99402 0.00004 -0.00001 -0.00287 -0.00294 -1.99696 D69 0.07550 -0.00021 0.00005 -0.00996 -0.00991 0.06559 D70 2.17134 -0.00010 0.00006 -0.00838 -0.00833 2.16301 D71 2.03215 -0.00055 -0.00028 0.01724 0.01662 2.04878 D72 -2.19229 0.00011 -0.00021 0.02314 0.02271 -2.16958 D73 -0.11488 0.00018 -0.00034 0.02738 0.02697 -0.08791 D74 -0.94044 -0.00056 -0.00047 0.01463 0.01400 -0.92644 D75 1.11830 0.00010 -0.00040 0.02054 0.02009 1.13839 D76 -3.08747 0.00017 -0.00054 0.02477 0.02435 -3.06313 D77 -2.20929 -0.00074 -0.00007 -0.06285 -0.06268 -2.27197 D78 1.09356 -0.00024 0.00026 0.01465 0.01493 1.10849 D79 0.01582 -0.00017 0.00010 -0.05785 -0.05775 -0.04192 D80 -2.96451 0.00033 0.00043 0.01966 0.01986 -2.94465 D81 2.02220 -0.00002 0.00005 -0.05510 -0.05488 1.96733 D82 -0.95813 0.00049 0.00038 0.02241 0.02273 -0.93540 D83 -0.76718 -0.00017 0.00052 -0.04045 -0.03992 -0.80710 D84 -3.04027 0.00018 0.00044 -0.02760 -0.02694 -3.06721 D85 1.24878 -0.00021 0.00038 -0.03396 -0.03364 1.21514 D86 -2.86490 -0.00020 0.00038 -0.03918 -0.03881 -2.90371 D87 1.14519 0.00014 0.00031 -0.02634 -0.02583 1.11936 D88 -0.84894 -0.00024 0.00024 -0.03269 -0.03253 -0.88147 D89 1.38387 -0.00035 0.00048 -0.04313 -0.04276 1.34111 D90 -0.88922 0.00000 0.00040 -0.03028 -0.02978 -0.91900 D91 -2.88335 -0.00039 0.00034 -0.03664 -0.03648 -2.91983 D92 -0.40150 0.00001 -0.00034 0.06354 0.06304 -0.33846 D93 -2.43878 0.00049 -0.00035 0.06754 0.06702 -2.37176 D94 1.81224 0.00054 -0.00011 0.05674 0.05647 1.86872 D95 1.86395 -0.00046 -0.00014 0.04487 0.04478 1.90873 D96 -0.17333 0.00002 -0.00015 0.04887 0.04876 -0.12457 D97 -2.20550 0.00007 0.00009 0.03807 0.03821 -2.16728 D98 -2.42122 0.00004 -0.00043 0.06869 0.06825 -2.35297 D99 1.82469 0.00052 -0.00044 0.07269 0.07222 1.89691 D100 -0.20748 0.00057 -0.00020 0.06189 0.06168 -0.14580 D101 1.51836 -0.00020 0.00001 -0.04954 -0.04965 1.46872 D102 -0.61227 -0.00009 -0.00011 -0.04450 -0.04485 -0.65713 D103 -2.64205 -0.00037 -0.00034 -0.03878 -0.03928 -2.68133 D104 -0.76487 -0.00028 -0.00011 -0.03887 -0.03878 -0.80365 D105 -2.89551 -0.00017 -0.00023 -0.03383 -0.03398 -2.92949 D106 1.35791 -0.00045 -0.00046 -0.02811 -0.02841 1.32950 D107 -2.76480 -0.00029 0.00025 -0.05902 -0.05873 -2.82354 D108 1.38774 -0.00018 0.00013 -0.05399 -0.05394 1.33381 D109 -0.64203 -0.00047 -0.00010 -0.04826 -0.04837 -0.69039 D110 2.28634 0.00011 -0.00009 -0.02984 -0.03033 2.25601 D111 -1.88374 0.00011 -0.00018 -0.02635 -0.02704 -1.91078 D112 0.12752 0.00032 -0.00025 -0.02021 -0.02081 0.10671 D113 -1.01551 -0.00037 -0.00042 -0.10652 -0.10694 -1.12246 D114 1.09760 -0.00037 -0.00051 -0.10303 -0.10366 0.99394 D115 3.10885 -0.00016 -0.00058 -0.09689 -0.09742 3.01143 D116 0.87546 0.00021 0.00030 -0.02555 -0.02540 0.85005 D117 -1.25681 0.00014 0.00028 -0.02948 -0.02929 -1.28610 D118 3.05487 -0.00008 0.00029 -0.03264 -0.03249 3.02238 D119 -1.24751 0.00038 0.00028 -0.02299 -0.02257 -1.27008 D120 2.90341 0.00031 0.00025 -0.02691 -0.02646 2.87695 D121 0.93190 0.00009 0.00026 -0.03007 -0.02965 0.90225 D122 2.92986 -0.00029 0.00015 -0.02317 -0.02305 2.90680 D123 0.79759 -0.00036 0.00012 -0.02710 -0.02694 0.77065 D124 -1.17392 -0.00058 0.00014 -0.03026 -0.03014 -1.20405 D125 -1.05518 0.00012 -0.00006 0.01035 0.01035 -1.04482 D126 3.09433 0.00001 -0.00014 0.01174 0.01166 3.10599 D127 1.02463 -0.00008 -0.00006 0.00694 0.00693 1.03156 D128 1.14311 0.00021 0.00013 0.00252 0.00247 1.14558 D129 -0.99056 0.00009 0.00005 0.00391 0.00378 -0.98679 D130 -3.06027 0.00000 0.00012 -0.00089 -0.00095 -3.06122 D131 3.13463 0.00004 0.00017 0.00049 0.00079 3.13541 D132 1.00095 -0.00007 0.00009 0.00187 0.00209 1.00304 D133 -1.06876 -0.00016 0.00016 -0.00292 -0.00264 -1.07139 D134 1.10111 0.00028 0.00023 0.00012 0.00013 1.10124 D135 -0.98173 0.00014 0.00006 0.00711 0.00708 -0.97465 D136 -3.01570 -0.00003 0.00006 0.00516 0.00514 -3.01056 D137 -3.04493 0.00001 0.00058 -0.01531 -0.01486 -3.05979 D138 1.15541 -0.00013 0.00041 -0.00832 -0.00791 1.14751 D139 -0.87855 -0.00030 0.00041 -0.01027 -0.00985 -0.88840 D140 -1.03268 0.00057 0.00049 -0.00477 -0.00442 -1.03711 D141 -3.11553 0.00043 0.00032 0.00222 0.00254 -3.11299 D142 1.13369 0.00026 0.00032 0.00027 0.00060 1.13428 D143 -2.58373 0.00002 0.00018 -0.02727 -0.02717 -2.61090 D144 1.55949 0.00002 0.00002 -0.01615 -0.01598 1.54351 D145 -0.49811 -0.00016 0.00030 -0.03226 -0.03195 -0.53006 D146 2.16496 0.00015 0.00001 0.03059 0.03078 2.19574 D147 -1.98215 0.00011 -0.00019 0.03188 0.03160 -1.95056 D148 0.07996 0.00033 -0.00037 0.04436 0.04403 0.12399 D149 -0.41100 0.00024 -0.00009 0.02612 0.02606 -0.38494 D150 1.69020 0.00023 -0.00020 0.03204 0.03191 1.72211 D151 -2.55101 0.00016 -0.00023 0.03106 0.03091 -2.52010 D152 1.64656 0.00034 0.00000 0.02505 0.02499 1.67155 D153 -2.53542 0.00033 -0.00011 0.03097 0.03084 -2.50459 D154 -0.49345 0.00026 -0.00014 0.02998 0.02984 -0.46361 D155 -2.56533 -0.00006 0.00013 0.01249 0.01260 -2.55274 D156 -0.46413 -0.00007 0.00002 0.01841 0.01845 -0.44568 D157 1.57784 -0.00014 0.00000 0.01743 0.01745 1.59529 D158 -0.57696 -0.00010 -0.00018 -0.01228 -0.01224 -0.58920 D159 -2.69910 -0.00019 -0.00004 -0.01932 -0.01924 -2.71833 D160 1.54561 -0.00018 -0.00004 -0.01794 -0.01789 1.52772 D161 1.53031 0.00014 -0.00017 -0.00416 -0.00425 1.52607 D162 -0.59182 0.00005 -0.00003 -0.01119 -0.01124 -0.60306 D163 -2.63031 0.00006 -0.00004 -0.00982 -0.00989 -2.64020 D164 -2.74266 -0.00002 -0.00010 -0.01012 -0.01009 -2.75275 D165 1.41839 -0.00011 0.00003 -0.01715 -0.01708 1.40130 D166 -0.62009 -0.00010 0.00003 -0.01578 -0.01573 -0.63583 D167 0.86716 -0.00011 -0.00013 0.00633 0.00610 0.87326 D168 -1.24861 -0.00014 -0.00012 0.00541 0.00528 -1.24333 D169 2.96143 -0.00004 -0.00014 0.00888 0.00870 2.97014 D170 0.48276 -0.00038 0.00032 -0.04303 -0.04266 0.44010 D171 2.58425 -0.00021 0.00035 -0.04114 -0.04077 2.54348 D172 -1.62536 -0.00038 0.00036 -0.04551 -0.04506 -1.67042 D173 -0.89035 0.00024 -0.00016 0.02428 0.02419 -0.86616 D174 -2.94390 0.00016 -0.00021 0.02212 0.02200 -2.92190 D175 1.21296 0.00002 -0.00015 0.02123 0.02111 1.23408 D176 1.21703 0.00015 -0.00011 0.02090 0.02080 1.23783 D177 -0.83652 0.00008 -0.00015 0.01875 0.01861 -0.81792 D178 -2.96285 -0.00006 -0.00010 0.01786 0.01773 -2.94512 D179 -2.93144 0.00012 -0.00017 0.02027 0.02012 -2.91132 D180 1.29819 0.00005 -0.00022 0.01811 0.01792 1.31612 D181 -0.82813 -0.00009 -0.00016 0.01722 0.01704 -0.81109 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.251609 0.001800 NO RMS Displacement 0.061146 0.001200 NO Predicted change in Energy=-6.816363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.748924 -0.608428 0.631529 2 6 0 -3.729271 0.662272 -0.296290 3 6 0 -2.511920 -1.249840 0.007887 4 6 0 -3.614200 0.044050 -1.711582 5 6 0 -1.342533 -1.386620 0.649525 6 6 0 -2.539930 1.632742 -0.001616 7 6 0 0.018284 -1.425559 0.022384 8 6 0 0.869543 -0.216473 0.523895 9 6 0 -1.136560 1.165963 -0.444445 10 6 0 0.097827 1.188500 0.497633 11 6 0 2.257005 -0.161182 -0.188207 12 6 0 2.139458 0.559999 -1.540137 13 6 0 0.989675 2.336000 -0.078848 14 6 0 1.712476 2.036204 -1.402825 15 8 0 -0.929080 1.003615 -1.643215 16 1 0 -4.652138 1.241333 -0.170265 17 1 0 -1.340123 -1.316993 1.736038 18 1 0 0.546423 -2.341414 0.312385 19 1 0 -0.046014 -1.415586 -1.066804 20 1 0 1.076233 -0.427481 1.577486 21 6 0 -0.231768 1.575592 1.950509 22 1 0 1.370433 0.029657 -2.109064 23 1 0 3.078789 0.480739 -2.094182 24 1 0 1.729609 2.582649 0.688775 25 1 0 0.376765 3.238930 -0.187272 26 1 0 2.590078 2.688256 -1.460832 27 1 0 1.067041 2.285703 -2.248062 28 6 0 -5.039117 -1.433307 0.398018 29 1 0 -5.159422 -1.779487 -0.629551 30 1 0 -5.921743 -0.836613 0.654076 31 1 0 -5.033969 -2.318033 1.042840 32 6 0 -3.692844 -0.295092 2.129541 33 1 0 -4.611588 0.215256 2.437859 34 1 0 -2.855940 0.341715 2.409326 35 1 0 -3.616097 -1.218624 2.713213 36 6 0 -2.718849 -1.213919 -1.496044 37 1 0 -2.562507 1.933018 1.045544 38 1 0 -2.719996 2.537310 -0.594986 39 1 0 -3.223203 -2.129386 -1.825287 40 1 0 -1.781760 -1.145189 -2.048036 41 1 0 -3.161087 0.738570 -2.419075 42 1 0 -4.603801 -0.225947 -2.089523 43 16 0 2.912684 -1.893157 -0.435493 44 16 0 3.542724 0.715150 0.912985 45 6 0 4.675357 -1.429146 -0.325841 46 6 0 4.835509 -0.589558 0.933717 47 1 0 4.976578 -0.872476 -1.217357 48 1 0 5.252865 -2.356451 -0.272920 49 1 0 5.806614 -0.086425 0.962763 50 1 0 4.725134 -1.207112 1.828192 51 1 0 -0.861615 0.833813 2.442628 52 1 0 -0.730718 2.548186 2.008821 53 1 0 0.695957 1.648077 2.526290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5021093 0.1486805 0.1409446 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2535.2520954810 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2535.1712915394 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.42D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.023172 -0.000454 0.000118 Ang= -2.66 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 26498352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1995 1535. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1176 1019. Error on total polarization charges = 0.01172 SCF Done: E(RB3LYP) = -1651.88072415 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837103 0.000831725 0.000199826 2 6 0.000445560 -0.000133236 0.000997077 3 6 0.000488497 -0.000292793 -0.000117324 4 6 -0.000036034 0.000174692 0.001640070 5 6 0.000335294 -0.000049271 0.000322513 6 6 -0.001684276 -0.001497478 0.000750573 7 6 0.000101568 -0.000240480 0.000254488 8 6 0.000187417 -0.000100187 -0.001034243 9 6 0.008451114 0.003783506 0.001289922 10 6 -0.002040085 -0.000703923 -0.001324782 11 6 -0.000392934 0.000662108 -0.000789343 12 6 0.000507675 -0.000649858 0.000375125 13 6 -0.000310262 -0.000137074 -0.000597841 14 6 0.000626322 0.000822723 -0.000220959 15 8 -0.002644309 -0.002207874 -0.001788160 16 1 -0.000251212 -0.000123088 0.000106064 17 1 -0.000075439 0.000058701 -0.000001885 18 1 0.000439960 -0.000043617 0.000678830 19 1 -0.000302203 -0.000643367 0.000315011 20 1 0.000710824 0.000340142 0.000198094 21 6 0.000270934 -0.000123313 -0.000014698 22 1 -0.000331991 0.000297560 -0.000107949 23 1 -0.000294000 -0.000364778 -0.000264447 24 1 -0.000130444 -0.000199900 -0.000268548 25 1 -0.000188949 -0.000409910 0.000079419 26 1 0.000008848 0.000143855 -0.000246507 27 1 0.000181593 0.000006921 -0.000672702 28 6 -0.000203732 -0.000021455 -0.000226330 29 1 -0.000042111 -0.000050229 -0.000095392 30 1 0.000003483 0.000089992 -0.000124509 31 1 -0.000016844 -0.000104881 -0.000047015 32 6 -0.000882019 0.000171033 -0.000549512 33 1 -0.000107130 0.000190754 0.000074890 34 1 0.000269621 0.000755651 -0.001037405 35 1 0.000031959 -0.000048152 -0.000105321 36 6 -0.001765441 -0.000628468 0.001033637 37 1 -0.000559934 0.000688811 -0.000011173 38 1 0.000001148 0.000065751 -0.000086265 39 1 -0.000326257 0.000060123 0.000343187 40 1 -0.000211824 -0.000968116 0.000568323 41 1 -0.000361625 -0.000567784 0.000362282 42 1 -0.000080627 0.000105638 -0.000164791 43 16 -0.000252189 0.000886771 -0.000838353 44 16 0.000535418 -0.000125203 0.001521478 45 6 -0.000062523 -0.000001158 0.000242830 46 6 -0.000078519 0.000414991 -0.000459375 47 1 0.000065245 0.000217716 -0.000291523 48 1 0.000066627 0.000060677 -0.000097792 49 1 -0.000173899 0.000056755 -0.000026352 50 1 -0.000126493 0.000057517 -0.000087810 51 1 -0.000267156 -0.000765778 0.000558252 52 1 -0.000084555 0.000086235 -0.000326974 53 1 -0.000281194 0.000171025 0.000113388 ------------------------------------------------------------------- Cartesian Forces: Max 0.008451114 RMS 0.000956485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003779101 RMS 0.000850222 Search for a local minimum. Step number 8 out of a maximum of 318 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 4 3 6 5 7 8 DE= 4.03D-04 DEPred=-6.82D-04 R=-5.91D-01 Trust test=-5.91D-01 RLast= 4.03D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00231 0.00287 0.00305 0.00362 Eigenvalues --- 0.00386 0.00450 0.00676 0.00750 0.00969 Eigenvalues --- 0.01074 0.01208 0.01483 0.01637 0.01865 Eigenvalues --- 0.02046 0.02270 0.02620 0.02802 0.03330 Eigenvalues --- 0.03462 0.03479 0.03676 0.03848 0.04083 Eigenvalues --- 0.04133 0.04329 0.04427 0.04559 0.04729 Eigenvalues --- 0.04759 0.04829 0.04911 0.04972 0.05037 Eigenvalues --- 0.05171 0.05209 0.05228 0.05300 0.05439 Eigenvalues --- 0.05552 0.05581 0.05591 0.05605 0.05702 Eigenvalues --- 0.05825 0.05848 0.06007 0.06158 0.06345 Eigenvalues --- 0.06866 0.06884 0.07407 0.07605 0.07923 Eigenvalues --- 0.08024 0.08113 0.08272 0.08421 0.08568 Eigenvalues --- 0.08851 0.08966 0.09107 0.09454 0.09868 Eigenvalues --- 0.09935 0.10047 0.10326 0.10587 0.10932 Eigenvalues --- 0.11028 0.11366 0.11768 0.11904 0.12298 Eigenvalues --- 0.12711 0.13928 0.15490 0.15600 0.15888 Eigenvalues --- 0.15984 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16041 0.16081 0.16674 0.17998 Eigenvalues --- 0.18958 0.19824 0.19877 0.20217 0.20635 Eigenvalues --- 0.20923 0.21376 0.21853 0.23478 0.24273 Eigenvalues --- 0.24521 0.24965 0.25258 0.25402 0.25815 Eigenvalues --- 0.26063 0.26505 0.26856 0.27215 0.27432 Eigenvalues --- 0.27759 0.27983 0.28168 0.28674 0.28867 Eigenvalues --- 0.29096 0.29431 0.30128 0.30500 0.32104 Eigenvalues --- 0.33076 0.33365 0.33724 0.33748 0.33768 Eigenvalues --- 0.33809 0.33920 0.33961 0.33967 0.33979 Eigenvalues --- 0.34012 0.34029 0.34041 0.34061 0.34067 Eigenvalues --- 0.34093 0.34128 0.34137 0.34201 0.34210 Eigenvalues --- 0.34241 0.34348 0.34351 0.34388 0.34405 Eigenvalues --- 0.34599 0.34945 0.35091 0.35179 0.35537 Eigenvalues --- 0.38217 0.53960 0.86883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.78694060D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.36499 0.63501 Iteration 1 RMS(Cart)= 0.03979529 RMS(Int)= 0.00041842 Iteration 2 RMS(Cart)= 0.00089629 RMS(Int)= 0.00006802 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00006802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97349 0.00031 0.00262 -0.00227 0.00026 2.97375 R2 2.88486 -0.00134 -0.00014 -0.00231 -0.00251 2.88235 R3 2.92728 -0.00014 -0.00057 0.00006 -0.00050 2.92677 R4 2.89404 -0.00007 -0.00023 -0.00015 -0.00038 2.89366 R5 2.92663 0.00093 0.00375 -0.00249 0.00129 2.92792 R6 2.95377 0.00153 0.00544 -0.00246 0.00298 2.95674 R7 2.07257 -0.00002 -0.00035 0.00050 0.00015 2.07272 R8 2.53384 0.00141 -0.00108 0.00133 0.00015 2.53399 R9 2.86960 0.00141 0.00172 -0.00245 -0.00076 2.86883 R10 2.94615 0.00047 0.00149 -0.00002 0.00145 2.94761 R11 2.05990 -0.00058 -0.00059 -0.00004 -0.00063 2.05927 R12 2.06582 -0.00016 -0.00054 0.00058 0.00004 2.06585 R13 2.83247 0.00064 -0.00041 0.00005 -0.00039 2.83208 R14 2.05743 -0.00007 -0.00077 0.00080 0.00004 2.05747 R15 2.91743 0.00068 0.00104 0.00153 0.00264 2.92006 R16 2.05904 -0.00075 -0.00056 -0.00041 -0.00097 2.05807 R17 2.07247 -0.00001 -0.00003 -0.00012 -0.00015 2.07231 R18 2.95066 0.00261 0.00594 -0.00645 -0.00049 2.95017 R19 2.07166 -0.00077 -0.00238 0.00195 -0.00043 2.07123 R20 2.06194 -0.00014 0.00126 -0.00179 -0.00053 2.06140 R21 3.02957 0.00006 0.00099 -0.00421 -0.00303 3.02654 R22 2.94894 0.00258 0.01015 -0.00977 0.00043 2.94937 R23 2.06776 -0.00027 -0.00212 0.00173 -0.00039 2.06737 R24 2.93470 0.00119 0.00398 -0.00084 0.00322 2.93792 R25 2.31941 -0.00128 -0.00246 0.00139 -0.00106 2.31834 R26 2.95456 -0.00033 0.00029 -0.00099 -0.00069 2.95387 R27 2.90878 0.00014 0.00168 -0.00241 -0.00073 2.90805 R28 2.90406 -0.00057 0.00019 -0.00337 -0.00319 2.90087 R29 3.53070 0.00062 0.00840 -0.00923 -0.00084 3.52986 R30 3.60222 -0.00060 0.00161 -0.00368 -0.00207 3.60016 R31 2.91554 0.00009 0.00013 -0.00017 -0.00011 2.91543 R32 2.06693 0.00004 -0.00186 0.00221 0.00036 2.06729 R33 2.06629 -0.00014 0.00011 -0.00060 -0.00050 2.06579 R34 2.90627 -0.00001 0.00256 -0.00162 0.00087 2.90714 R35 2.06801 0.00020 -0.00024 0.00092 0.00068 2.06869 R36 2.07241 -0.00008 0.00018 -0.00054 -0.00035 2.07206 R37 2.06899 0.00023 -0.00016 0.00050 0.00034 2.06933 R38 2.06427 -0.00066 -0.00076 0.00026 -0.00050 2.06377 R39 2.06069 0.00083 -0.00126 0.00225 0.00099 2.06168 R40 2.06862 -0.00023 -0.00055 0.00019 -0.00036 2.06825 R41 2.06789 -0.00013 -0.00036 0.00006 -0.00029 2.06760 R42 2.06163 -0.00005 -0.00074 0.00127 0.00053 2.06216 R43 2.07064 -0.00011 -0.00039 0.00053 0.00014 2.07078 R44 2.06885 0.00009 0.00004 -0.00020 -0.00016 2.06869 R45 2.06975 -0.00013 -0.00001 -0.00029 -0.00030 2.06945 R46 2.05643 0.00119 0.00008 0.00088 0.00096 2.05739 R47 2.06964 0.00006 -0.00022 0.00031 0.00009 2.06973 R48 2.07083 0.00040 0.00072 -0.00021 0.00050 2.07133 R49 2.05933 -0.00105 -0.00136 0.00046 -0.00090 2.05843 R50 3.45068 0.00034 0.00190 -0.00056 0.00135 3.45202 R51 3.47113 0.00071 0.00031 0.00190 0.00223 3.47335 R52 2.87651 -0.00004 0.00045 0.00074 0.00120 2.87771 R53 2.06613 0.00009 0.00036 -0.00039 -0.00003 2.06611 R54 2.06682 0.00001 0.00031 -0.00035 -0.00003 2.06679 R55 2.06753 -0.00002 -0.00009 0.00029 0.00020 2.06773 R56 2.06460 0.00004 0.00048 -0.00071 -0.00023 2.06437 A1 1.65921 0.00052 0.00139 0.00090 0.00225 1.66146 A2 1.93002 -0.00008 0.00408 -0.00672 -0.00263 1.92739 A3 1.99445 -0.00007 0.00093 0.00120 0.00215 1.99660 A4 1.97097 -0.00026 0.00015 0.00005 0.00024 1.97121 A5 2.04416 -0.00085 -0.00585 0.00149 -0.00434 2.03982 A6 1.86179 0.00068 -0.00007 0.00220 0.00213 1.86392 A7 1.78996 -0.00034 0.00001 0.00087 0.00085 1.79081 A8 1.98203 -0.00285 -0.00208 0.00450 0.00242 1.98445 A9 1.92635 0.00115 0.00085 -0.00445 -0.00359 1.92276 A10 1.94292 0.00335 0.00969 -0.00082 0.00884 1.95176 A11 1.95874 -0.00111 -0.00245 -0.00264 -0.00511 1.95364 A12 1.86585 -0.00023 -0.00574 0.00229 -0.00343 1.86242 A13 2.15802 -0.00283 -0.00393 0.00003 -0.00386 2.15416 A14 1.85900 -0.00059 0.00041 -0.00197 -0.00152 1.85748 A15 2.20830 0.00362 0.00761 -0.00275 0.00491 2.21320 A16 1.81154 -0.00033 0.00078 0.00128 0.00203 1.81358 A17 1.94946 0.00044 0.00317 -0.00231 0.00087 1.95033 A18 1.92546 -0.00006 -0.00410 0.00238 -0.00170 1.92376 A19 1.94455 -0.00024 0.00275 -0.00175 0.00101 1.94555 A20 1.94807 0.00040 -0.00234 0.00128 -0.00102 1.94705 A21 1.88522 -0.00019 -0.00033 -0.00078 -0.00113 1.88409 A22 2.20709 0.00356 0.00624 -0.00173 0.00457 2.21167 A23 2.06344 -0.00145 -0.00531 0.00307 -0.00230 2.06114 A24 2.00116 -0.00207 -0.00108 -0.00320 -0.00435 1.99681 A25 2.03742 0.00378 0.00733 0.00622 0.01366 2.05108 A26 1.91401 -0.00168 -0.00335 0.00142 -0.00194 1.91207 A27 1.85998 0.00005 0.00101 -0.00547 -0.00453 1.85545 A28 1.95824 -0.00232 -0.00515 -0.00019 -0.00542 1.95282 A29 1.81671 -0.00027 -0.00043 -0.00064 -0.00107 1.81564 A30 1.86426 0.00045 0.00070 -0.00268 -0.00199 1.86228 A31 1.91820 -0.00072 0.00458 -0.01562 -0.01098 1.90722 A32 1.92666 0.00032 0.00151 0.00137 0.00278 1.92944 A33 1.94327 -0.00052 -0.00349 0.00361 0.00020 1.94348 A34 1.87475 -0.00080 -0.00619 0.00652 0.00029 1.87504 A35 1.92374 0.00189 0.00453 0.00158 0.00609 1.92983 A36 1.87558 -0.00015 -0.00116 0.00314 0.00197 1.87755 A37 1.99426 -0.00054 -0.00096 -0.00098 -0.00181 1.99245 A38 1.94507 0.00187 0.00788 0.00189 0.00958 1.95465 A39 1.83684 -0.00025 0.00634 -0.00646 -0.00019 1.83665 A40 1.97084 -0.00058 0.00131 -0.00399 -0.00250 1.96834 A41 1.85011 -0.00025 -0.00617 -0.00087 -0.00708 1.84304 A42 1.85279 -0.00036 -0.00989 0.01114 0.00127 1.85406 A43 2.14616 -0.00091 0.00832 0.00042 0.00836 2.15452 A44 2.06440 0.00170 -0.00126 0.00706 0.00530 2.06971 A45 2.04884 -0.00026 0.00121 -0.00039 0.00027 2.04911 A46 1.96041 0.00017 0.00165 0.00167 0.00343 1.96384 A47 1.95482 -0.00052 -0.00421 -0.00040 -0.00450 1.95032 A48 1.88389 0.00024 0.00326 -0.00593 -0.00274 1.88114 A49 1.81355 0.00122 0.00335 -0.00309 0.00010 1.81366 A50 1.98891 -0.00089 0.00040 0.00185 0.00230 1.99121 A51 1.86042 -0.00026 -0.00518 0.00643 0.00123 1.86165 A52 1.92843 0.00068 0.00350 -0.00470 -0.00106 1.92738 A53 1.91726 0.00099 0.00757 0.00061 0.00807 1.92533 A54 1.93090 -0.00040 -0.00049 -0.00318 -0.00373 1.92716 A55 1.92350 -0.00051 -0.00348 0.00701 0.00350 1.92700 A56 1.92203 -0.00080 -0.00681 -0.00056 -0.00744 1.91459 A57 1.83995 0.00000 -0.00058 0.00120 0.00074 1.84069 A58 1.97348 -0.00042 -0.00183 -0.00411 -0.00591 1.96757 A59 1.85858 0.00022 -0.00127 0.00484 0.00357 1.86215 A60 1.92413 -0.00030 -0.00702 0.00454 -0.00252 1.92162 A61 1.89193 0.00069 0.00513 0.00098 0.00616 1.89809 A62 1.93072 0.00004 0.00267 -0.00339 -0.00077 1.92995 A63 1.88105 -0.00019 0.00259 -0.00257 0.00006 1.88111 A64 2.02911 0.00143 0.00087 -0.00024 0.00077 2.02989 A65 1.86761 -0.00057 -0.00452 0.00454 0.00001 1.86761 A66 1.89857 -0.00077 -0.00205 -0.00112 -0.00324 1.89533 A67 1.90712 -0.00048 0.00035 0.00165 0.00196 1.90909 A68 1.91564 -0.00002 0.00412 -0.00475 -0.00067 1.91497 A69 1.83554 0.00031 0.00102 0.00021 0.00126 1.83681 A70 1.97491 -0.00038 -0.00062 -0.00281 -0.00337 1.97154 A71 1.92121 -0.00005 -0.00256 0.00315 0.00054 1.92175 A72 1.88935 0.00027 0.00230 -0.00169 0.00062 1.88997 A73 1.88203 0.00013 -0.00115 0.00263 0.00147 1.88350 A74 1.92187 0.00013 0.00145 -0.00042 0.00100 1.92287 A75 1.87192 -0.00008 0.00061 -0.00073 -0.00011 1.87181 A76 1.95905 -0.00012 0.00213 -0.00221 -0.00008 1.95898 A77 1.95122 0.00020 -0.00007 0.00065 0.00058 1.95180 A78 1.90897 -0.00040 -0.00266 0.00089 -0.00176 1.90721 A79 1.89344 -0.00007 -0.00052 0.00101 0.00049 1.89393 A80 1.87264 0.00033 0.00208 -0.00167 0.00040 1.87304 A81 1.87501 0.00007 -0.00100 0.00139 0.00040 1.87541 A82 1.98537 0.00005 -0.00054 -0.00058 -0.00112 1.98425 A83 1.92378 -0.00015 -0.00154 0.00289 0.00135 1.92513 A84 1.91519 0.00002 -0.00018 -0.00085 -0.00103 1.91416 A85 1.87976 0.00008 0.00113 -0.00093 0.00021 1.87997 A86 1.87429 -0.00002 0.00102 -0.00066 0.00035 1.87464 A87 1.88202 0.00003 0.00022 0.00007 0.00030 1.88232 A88 1.91768 -0.00018 -0.00061 -0.00089 -0.00150 1.91618 A89 1.98164 -0.00030 -0.00232 0.00296 0.00064 1.98228 A90 1.92979 0.00018 0.00047 0.00004 0.00050 1.93029 A91 1.87556 0.00033 0.00189 -0.00110 0.00079 1.87635 A92 1.87725 0.00007 0.00011 0.00015 0.00025 1.87750 A93 1.87816 -0.00008 0.00063 -0.00130 -0.00067 1.87749 A94 1.80726 0.00009 0.00003 -0.00086 -0.00093 1.80633 A95 1.91826 0.00021 0.00284 -0.00215 0.00073 1.91899 A96 1.96706 -0.00003 -0.00236 0.00152 -0.00080 1.96626 A97 1.94789 0.00029 0.00215 -0.00218 0.00003 1.94792 A98 1.95296 -0.00040 -0.00116 0.00279 0.00163 1.95459 A99 1.87159 -0.00014 -0.00132 0.00071 -0.00063 1.87096 A100 1.66620 0.00004 0.00303 -0.00743 -0.00432 1.66187 A101 1.72611 0.00024 0.00044 -0.00068 -0.00010 1.72601 A102 1.86650 0.00007 -0.00271 0.00552 0.00286 1.86936 A103 1.92448 0.00019 0.00351 -0.00312 0.00040 1.92488 A104 1.87252 0.00006 -0.00089 0.00086 -0.00006 1.87246 A105 1.94432 -0.00025 -0.00073 -0.00088 -0.00161 1.94271 A106 1.95202 -0.00005 0.00022 -0.00094 -0.00074 1.95128 A107 1.90250 0.00000 0.00062 -0.00135 -0.00072 1.90178 A108 1.88430 -0.00022 -0.00386 0.00608 0.00231 1.88661 A109 1.87376 0.00024 0.00057 -0.00030 0.00022 1.87398 A110 1.91732 0.00012 0.00424 -0.00528 -0.00105 1.91627 A111 1.94873 -0.00018 0.00052 -0.00021 0.00030 1.94903 A112 1.93377 0.00006 -0.00136 -0.00002 -0.00142 1.93235 A113 1.90485 0.00000 0.00003 -0.00035 -0.00031 1.90453 D1 0.87871 0.00068 -0.00321 -0.00286 -0.00607 0.87263 D2 -1.21976 -0.00168 -0.01384 -0.00472 -0.01855 -1.23831 D3 2.96864 -0.00026 -0.00567 -0.00753 -0.01322 2.95542 D4 -1.16004 0.00075 -0.00524 -0.00139 -0.00663 -1.16667 D5 3.02468 -0.00161 -0.01586 -0.00325 -0.01911 3.00558 D6 0.92989 -0.00020 -0.00769 -0.00607 -0.01377 0.91612 D7 3.02236 -0.00003 -0.00885 -0.00011 -0.00895 3.01341 D8 0.92390 -0.00239 -0.01947 -0.00197 -0.02143 0.90247 D9 -1.17089 -0.00097 -0.01131 -0.00478 -0.01609 -1.18699 D10 1.94710 0.00067 0.01376 -0.01853 -0.00471 1.94239 D11 -0.85529 -0.00074 0.00020 -0.00469 -0.00452 -0.85982 D12 -2.33107 0.00076 0.01911 -0.02561 -0.00646 -2.33753 D13 1.14972 -0.00064 0.00555 -0.01177 -0.00626 1.14345 D14 -0.15783 0.00076 0.01413 -0.02114 -0.00697 -0.16480 D15 -2.96022 -0.00065 0.00057 -0.00730 -0.00678 -2.96700 D16 1.03240 0.00008 0.00226 -0.00056 0.00168 1.03409 D17 -1.08077 0.00005 0.00230 -0.00108 0.00120 -1.07957 D18 3.13228 0.00010 0.00307 -0.00241 0.00064 3.13292 D19 -0.80271 -0.00037 -0.00171 0.00197 0.00029 -0.80243 D20 -2.91589 -0.00040 -0.00166 0.00144 -0.00020 -2.91609 D21 1.29716 -0.00036 -0.00090 0.00012 -0.00075 1.29641 D22 -3.07244 0.00040 0.00593 -0.00181 0.00412 -3.06832 D23 1.09757 0.00037 0.00597 -0.00234 0.00363 1.10120 D24 -0.97256 0.00041 0.00674 -0.00366 0.00308 -0.96949 D25 1.16352 -0.00001 -0.00669 0.00017 -0.00651 1.15701 D26 -0.93726 -0.00011 -0.00712 0.00022 -0.00688 -0.94413 D27 -3.05017 0.00008 -0.00665 -0.00019 -0.00682 -3.05699 D28 3.08103 0.00006 -0.00811 0.00318 -0.00494 3.07609 D29 0.98026 -0.00004 -0.00853 0.00323 -0.00531 0.97495 D30 -1.13265 0.00014 -0.00807 0.00282 -0.00526 -1.13791 D31 -0.97489 -0.00035 -0.01243 0.00634 -0.00610 -0.98099 D32 -3.07567 -0.00045 -0.01286 0.00640 -0.00647 -3.08214 D33 1.09460 -0.00027 -0.01240 0.00599 -0.00642 1.08819 D34 -0.60847 0.00032 0.00474 0.00947 0.01419 -0.59428 D35 -2.70552 0.00058 -0.00067 0.01198 0.01131 -2.69421 D36 1.48065 0.00057 0.00043 0.01288 0.01330 1.49395 D37 1.51687 -0.00157 0.00722 0.01491 0.02210 1.53897 D38 -0.58017 -0.00131 0.00180 0.01741 0.01922 -0.56096 D39 -2.67719 -0.00132 0.00291 0.01832 0.02121 -2.65598 D40 -2.67570 -0.00031 0.00490 0.01547 0.02033 -2.65537 D41 1.51043 -0.00004 -0.00052 0.01797 0.01745 1.52789 D42 -0.58659 -0.00005 0.00059 0.01888 0.01945 -0.56714 D43 1.26877 -0.00158 -0.01665 0.00247 -0.01414 1.25463 D44 -0.98264 0.00000 -0.01253 -0.00398 -0.01653 -0.99917 D45 -2.99441 0.00028 -0.01222 0.00139 -0.01084 -3.00525 D46 -0.74080 -0.00157 -0.02180 -0.00093 -0.02272 -0.76352 D47 -2.99220 0.00001 -0.01769 -0.00739 -0.02511 -3.01731 D48 1.27921 0.00030 -0.01738 -0.00202 -0.01942 1.25979 D49 -2.88566 -0.00210 -0.02087 0.00132 -0.01954 -2.90520 D50 1.14612 -0.00052 -0.01676 -0.00514 -0.02194 1.12419 D51 -0.86565 -0.00023 -0.01645 0.00023 -0.01625 -0.88189 D52 -2.64369 0.00134 0.01288 0.00959 0.02246 -2.62122 D53 0.32624 0.00139 0.01157 -0.00439 0.00719 0.33343 D54 0.08968 0.00183 0.02722 -0.00674 0.02045 0.11013 D55 3.05961 0.00188 0.02591 -0.02072 0.00517 3.06478 D56 0.50776 0.00067 0.00212 0.01000 0.01212 0.51988 D57 -1.57525 0.00018 -0.00178 0.01405 0.01226 -1.56300 D58 2.62149 0.00023 -0.00052 0.01364 0.01307 2.63456 D59 -2.28192 0.00088 -0.00913 0.02365 0.01461 -2.26731 D60 1.91825 0.00039 -0.01303 0.02770 0.01475 1.93300 D61 -0.16819 0.00044 -0.01177 0.02728 0.01556 -0.15263 D62 0.07668 -0.00040 -0.00368 -0.01163 -0.01531 0.06137 D63 2.13923 0.00004 0.00074 -0.01572 -0.01498 2.12425 D64 -2.04653 -0.00022 -0.00026 -0.01440 -0.01464 -2.06116 D65 2.17706 -0.00020 0.00200 -0.01452 -0.01253 2.16453 D66 -2.04358 0.00024 0.00643 -0.01861 -0.01220 -2.05577 D67 0.05385 -0.00002 0.00543 -0.01729 -0.01185 0.04199 D68 -1.99696 -0.00033 0.00187 -0.01585 -0.01398 -2.01094 D69 0.06559 0.00011 0.00629 -0.01994 -0.01365 0.05194 D70 2.16301 -0.00015 0.00529 -0.01861 -0.01330 2.14971 D71 2.04878 0.00201 -0.01056 0.03605 0.02555 2.07433 D72 -2.16958 0.00078 -0.01442 0.03526 0.02084 -2.14874 D73 -0.08791 0.00046 -0.01712 0.04243 0.02528 -0.06263 D74 -0.92644 0.00194 -0.00889 0.04906 0.04021 -0.88623 D75 1.13839 0.00071 -0.01276 0.04828 0.03550 1.17389 D76 -3.06313 0.00039 -0.01546 0.05544 0.03994 -3.02319 D77 -2.27197 0.00309 0.03980 0.01467 0.05445 -2.21752 D78 1.10849 0.00050 -0.00948 -0.02038 -0.02999 1.07850 D79 -0.04192 0.00189 0.03667 0.02217 0.05887 0.01695 D80 -2.94465 -0.00070 -0.01261 -0.01288 -0.02556 -2.97021 D81 1.96733 0.00117 0.03485 0.01856 0.05342 2.02075 D82 -0.93540 -0.00141 -0.01443 -0.01649 -0.03102 -0.96641 D83 -0.80710 0.00031 0.02535 -0.03803 -0.01273 -0.81983 D84 -3.06721 -0.00010 0.01711 -0.03327 -0.01634 -3.08355 D85 1.21514 -0.00043 0.02136 -0.04369 -0.02236 1.19278 D86 -2.90371 0.00082 0.02464 -0.03466 -0.01000 -2.91371 D87 1.11936 0.00041 0.01640 -0.02989 -0.01361 1.10575 D88 -0.88147 0.00007 0.02066 -0.04031 -0.01963 -0.90111 D89 1.34111 0.00044 0.02715 -0.04298 -0.01582 1.32529 D90 -0.91900 0.00003 0.01891 -0.03821 -0.01943 -0.93843 D91 -2.91983 -0.00030 0.02317 -0.04863 -0.02546 -2.94529 D92 -0.33846 -0.00024 -0.04003 0.02676 -0.01334 -0.35180 D93 -2.37176 -0.00154 -0.04256 0.02983 -0.01274 -2.38450 D94 1.86872 -0.00108 -0.03586 0.02588 -0.01000 1.85871 D95 1.90873 0.00140 -0.02844 0.02489 -0.00365 1.90508 D96 -0.12457 0.00010 -0.03096 0.02796 -0.00305 -0.12762 D97 -2.16728 0.00056 -0.02427 0.02402 -0.00031 -2.16759 D98 -2.35297 0.00052 -0.04334 0.03571 -0.00769 -2.36066 D99 1.89691 -0.00079 -0.04586 0.03878 -0.00709 1.88982 D100 -0.14580 -0.00033 -0.03917 0.03483 -0.00436 -0.15015 D101 1.46872 0.00031 0.03153 -0.03531 -0.00378 1.46494 D102 -0.65713 -0.00016 0.02848 -0.04142 -0.01288 -0.67001 D103 -2.68133 -0.00050 0.02494 -0.04138 -0.01639 -2.69771 D104 -0.80365 -0.00009 0.02462 -0.03214 -0.00759 -0.81123 D105 -2.92949 -0.00056 0.02158 -0.03825 -0.01668 -2.94618 D106 1.32950 -0.00091 0.01804 -0.03821 -0.02019 1.30930 D107 -2.82354 0.00073 0.03730 -0.03578 0.00148 -2.82206 D108 1.33381 0.00026 0.03425 -0.04189 -0.00762 1.32618 D109 -0.69039 -0.00008 0.03071 -0.04185 -0.01113 -0.70152 D110 2.25601 -0.00114 0.01926 -0.01961 -0.00023 2.25578 D111 -1.91078 -0.00091 0.01717 -0.02113 -0.00376 -1.91454 D112 0.10671 -0.00091 0.01321 -0.01442 -0.00109 0.10562 D113 -1.12246 0.00168 0.06791 0.01610 0.08391 -1.03855 D114 0.99394 0.00191 0.06582 0.01458 0.08038 1.07432 D115 3.01143 0.00191 0.06186 0.02129 0.08305 3.09447 D116 0.85005 -0.00001 0.01613 -0.00745 0.00876 0.85882 D117 -1.28610 0.00010 0.01860 -0.01297 0.00567 -1.28043 D118 3.02238 0.00039 0.02063 -0.01495 0.00575 3.02813 D119 -1.27008 -0.00069 0.01433 -0.00732 0.00699 -1.26309 D120 2.87695 -0.00059 0.01680 -0.01284 0.00390 2.88085 D121 0.90225 -0.00029 0.01883 -0.01482 0.00398 0.90623 D122 2.90680 -0.00016 0.01464 -0.01090 0.00373 2.91054 D123 0.77065 -0.00005 0.01711 -0.01642 0.00064 0.77129 D124 -1.20405 0.00024 0.01914 -0.01840 0.00072 -1.20333 D125 -1.04482 -0.00035 -0.00657 -0.02180 -0.02837 -1.07319 D126 3.10599 -0.00032 -0.00740 -0.02197 -0.02938 3.07662 D127 1.03156 -0.00028 -0.00440 -0.02469 -0.02909 1.00247 D128 1.14558 -0.00058 -0.00157 -0.02289 -0.02438 1.12120 D129 -0.98679 -0.00055 -0.00240 -0.02307 -0.02538 -1.01217 D130 -3.06122 -0.00050 0.00060 -0.02578 -0.02509 -3.08631 D131 3.13541 0.00027 -0.00050 -0.02169 -0.02228 3.11314 D132 1.00304 0.00030 -0.00133 -0.02187 -0.02328 0.97976 D133 -1.07139 0.00035 0.00167 -0.02458 -0.02299 -1.09438 D134 1.10124 0.00009 -0.00008 0.01276 0.01280 1.11403 D135 -0.97465 -0.00066 -0.00450 0.01077 0.00632 -0.96833 D136 -3.01056 -0.00040 -0.00327 0.00876 0.00554 -3.00502 D137 -3.05979 0.00145 0.00944 0.01508 0.02460 -3.03519 D138 1.14751 0.00069 0.00502 0.01309 0.01812 1.16563 D139 -0.88840 0.00096 0.00625 0.01108 0.01735 -0.87105 D140 -1.03711 0.00068 0.00281 0.02032 0.02317 -1.01394 D141 -3.11299 -0.00008 -0.00161 0.01833 0.01669 -3.09630 D142 1.13428 0.00019 -0.00038 0.01631 0.01592 1.15020 D143 -2.61090 0.00030 0.01725 -0.03416 -0.01684 -2.62774 D144 1.54351 -0.00088 0.01015 -0.03328 -0.02322 1.52028 D145 -0.53006 0.00033 0.02029 -0.03693 -0.01664 -0.54670 D146 2.19574 0.00064 -0.01955 0.05078 0.03112 2.22686 D147 -1.95056 0.00069 -0.02006 0.04232 0.02233 -1.92823 D148 0.12399 -0.00033 -0.02796 0.05101 0.02304 0.14704 D149 -0.38494 -0.00032 -0.01655 0.00995 -0.00661 -0.39155 D150 1.72211 -0.00045 -0.02026 0.01366 -0.00662 1.71549 D151 -2.52010 -0.00042 -0.01963 0.01356 -0.00610 -2.52620 D152 1.67155 0.00016 -0.01587 0.01414 -0.00170 1.66985 D153 -2.50459 0.00003 -0.01958 0.01785 -0.00172 -2.50630 D154 -0.46361 0.00005 -0.01895 0.01775 -0.00119 -0.46480 D155 -2.55274 0.00036 -0.00800 0.00965 0.00165 -2.55108 D156 -0.44568 0.00023 -0.01171 0.01336 0.00163 -0.44405 D157 1.59529 0.00026 -0.01108 0.01326 0.00216 1.59745 D158 -0.58920 -0.00008 0.00777 -0.01109 -0.00341 -0.59261 D159 -2.71833 0.00014 0.01222 -0.01511 -0.00294 -2.72128 D160 1.52772 0.00010 0.01136 -0.01551 -0.00420 1.52352 D161 1.52607 -0.00020 0.00270 -0.00396 -0.00129 1.52477 D162 -0.60306 0.00002 0.00714 -0.00798 -0.00083 -0.60390 D163 -2.64020 -0.00002 0.00628 -0.00839 -0.00209 -2.64228 D164 -2.75275 -0.00011 0.00641 -0.00541 0.00094 -2.75181 D165 1.40130 0.00011 0.01085 -0.00943 0.00140 1.40271 D166 -0.63583 0.00006 0.00999 -0.00984 0.00015 -0.63568 D167 0.87326 -0.00014 -0.00387 0.00724 0.00339 0.87665 D168 -1.24333 0.00001 -0.00335 0.00671 0.00334 -1.23999 D169 2.97014 -0.00013 -0.00553 0.00955 0.00403 2.97416 D170 0.44010 0.00022 0.02709 -0.04916 -0.02210 0.41801 D171 2.54348 0.00001 0.02589 -0.04622 -0.02033 2.52314 D172 -1.67042 0.00021 0.02862 -0.04973 -0.02116 -1.69158 D173 -0.86616 0.00003 -0.01536 0.02725 0.01185 -0.85430 D174 -2.92190 -0.00002 -0.01397 0.02398 0.00998 -2.91192 D175 1.23408 0.00007 -0.01341 0.02460 0.01117 1.24525 D176 1.23783 0.00016 -0.01321 0.02643 0.01321 1.25104 D177 -0.81792 0.00011 -0.01182 0.02316 0.01134 -0.80658 D178 -2.94512 0.00020 -0.01126 0.02377 0.01253 -2.93260 D179 -2.91132 -0.00006 -0.01278 0.02338 0.01059 -2.90074 D180 1.31612 -0.00011 -0.01138 0.02011 0.00871 1.32483 D181 -0.81109 -0.00002 -0.01082 0.02072 0.00990 -0.80119 Item Value Threshold Converged? Maximum Force 0.003779 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.153979 0.001800 NO RMS Displacement 0.039998 0.001200 NO Predicted change in Energy=-9.119929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.743999 -0.565335 0.658659 2 6 0 -3.729394 0.660877 -0.327512 3 6 0 -2.530819 -1.253496 0.041329 4 6 0 -3.644800 -0.022452 -1.715499 5 6 0 -1.350222 -1.370044 0.666388 6 6 0 -2.536372 1.644910 -0.089855 7 6 0 0.002017 -1.431229 0.023173 8 6 0 0.860195 -0.221984 0.511532 9 6 0 -1.124702 1.167246 -0.498225 10 6 0 0.097318 1.185383 0.462696 11 6 0 2.256301 -0.177004 -0.184723 12 6 0 2.153444 0.523236 -1.546904 13 6 0 1.008960 2.318700 -0.109879 14 6 0 1.741241 2.005002 -1.425936 15 8 0 -0.911532 0.906962 -1.678006 16 1 0 -4.649291 1.247554 -0.215031 17 1 0 -1.328812 -1.249909 1.748292 18 1 0 0.527221 -2.346947 0.318040 19 1 0 -0.075372 -1.431717 -1.064926 20 1 0 1.052930 -0.415512 1.570896 21 6 0 -0.246615 1.583935 1.908725 22 1 0 1.386831 -0.009645 -2.117076 23 1 0 3.097932 0.430220 -2.089408 24 1 0 1.742827 2.561588 0.665247 25 1 0 0.405170 3.226101 -0.229655 26 1 0 2.626224 2.647611 -1.480473 27 1 0 1.106591 2.254879 -2.278853 28 6 0 -5.050712 -1.379411 0.489812 29 1 0 -5.196427 -1.770521 -0.518466 30 1 0 -5.919757 -0.758775 0.735523 31 1 0 -5.043940 -2.233461 1.174598 32 6 0 -3.646379 -0.187377 2.139324 33 1 0 -4.547368 0.355700 2.443528 34 1 0 -2.789754 0.442889 2.372299 35 1 0 -3.575374 -1.085368 2.762342 36 6 0 -2.774465 -1.290723 -1.456650 37 1 0 -2.561308 2.006701 0.937074 38 1 0 -2.720070 2.512943 -0.734334 39 1 0 -3.309060 -2.208954 -1.725903 40 1 0 -1.850067 -1.275549 -2.032651 41 1 0 -3.188001 0.629765 -2.459435 42 1 0 -4.645207 -0.286911 -2.068113 43 16 0 2.934372 -1.905321 -0.390329 44 16 0 3.517404 0.736162 0.913109 45 6 0 4.689484 -1.407220 -0.298530 46 6 0 4.843642 -0.536093 0.940964 47 1 0 4.977578 -0.865308 -1.203362 48 1 0 5.283804 -2.322639 -0.228087 49 1 0 5.802274 -0.008603 0.947437 50 1 0 4.760114 -1.137739 1.848941 51 1 0 -0.909175 0.862661 2.389394 52 1 0 -0.714305 2.572210 1.958212 53 1 0 0.672903 1.626053 2.500185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5047356 0.1482860 0.1408574 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2535.2799756656 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2535.1988880301 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.014369 -0.000311 0.000528 Ang= 1.65 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 26444883. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2948. Iteration 1 A*A^-1 deviation from orthogonality is 5.23D-15 for 2948 2694. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2951 2875. Error on total polarization charges = 0.01172 SCF Done: E(RB3LYP) = -1651.88146338 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426585 0.000086581 0.000088529 2 6 0.000227447 -0.000207162 0.000039339 3 6 0.000142455 -0.000100297 -0.000493817 4 6 -0.000192098 0.000132033 0.000588516 5 6 0.000171185 -0.000471377 0.001050193 6 6 0.000468514 0.000790423 0.000284486 7 6 -0.000435067 -0.000090426 -0.000741653 8 6 -0.000435314 0.000021807 -0.000374960 9 6 -0.002373194 -0.001296142 0.000163428 10 6 0.000495164 0.000234050 0.000178738 11 6 -0.000173722 0.000216404 -0.000414225 12 6 -0.000047554 0.000116746 0.000371737 13 6 0.000716639 -0.000235546 0.000356310 14 6 0.000050508 0.000087085 0.000217885 15 8 0.001400939 -0.000384333 -0.000124272 16 1 0.000107907 0.000090030 -0.000147126 17 1 -0.000557937 0.000006668 0.000222525 18 1 0.000025487 0.000069940 0.000293576 19 1 -0.000189909 -0.000303891 0.000046183 20 1 0.000020949 0.000505431 -0.000149957 21 6 0.000709895 -0.000034366 -0.000022178 22 1 0.000051461 0.000281533 -0.000293878 23 1 -0.000196940 0.000052865 -0.000072890 24 1 0.000054252 -0.000128213 0.000422161 25 1 0.000264013 -0.000168479 0.000004973 26 1 -0.000092056 -0.000150447 -0.000018209 27 1 0.000153824 -0.000100006 -0.000095673 28 6 -0.000214282 -0.000223941 -0.000195259 29 1 0.000150093 -0.000203141 -0.000167803 30 1 0.000017159 0.000104009 -0.000180137 31 1 -0.000099568 -0.000172238 0.000043709 32 6 -0.000332480 -0.000123437 0.000027358 33 1 0.000038605 -0.000021585 0.000000631 34 1 -0.000079431 -0.000060737 0.000100867 35 1 -0.000004253 0.000027162 -0.000030482 36 6 -0.000284101 0.000365066 0.000046322 37 1 -0.000029175 0.000243247 -0.000291271 38 1 0.000225670 0.000095621 0.000081785 39 1 -0.000163205 0.000187171 0.000152868 40 1 -0.000012023 -0.000218927 0.000134624 41 1 -0.000084142 -0.000065619 0.000105813 42 1 -0.000081968 0.000133308 -0.000103713 43 16 0.000524571 0.000136387 -0.000140241 44 16 -0.000508686 -0.000087128 -0.000435080 45 6 -0.000013316 0.000061738 -0.000006118 46 6 -0.000051180 0.000033489 -0.000329906 47 1 -0.000037115 0.000172171 -0.000067061 48 1 0.000097224 0.000082128 -0.000082239 49 1 -0.000379193 0.000052544 0.000048589 50 1 -0.000048496 -0.000052331 -0.000125649 51 1 0.000396671 0.000456837 -0.000074301 52 1 0.000058135 -0.000134808 0.000013570 53 1 0.000121051 0.000192100 0.000093382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373194 RMS 0.000354117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801166 RMS 0.000289192 Search for a local minimum. Step number 9 out of a maximum of 318 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 4 6 5 7 8 9 DE= -7.39D-04 DEPred=-9.12D-04 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.0607D-01 8.0323D-01 Trust test= 8.11D-01 RLast= 2.68D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00233 0.00267 0.00288 0.00377 Eigenvalues --- 0.00383 0.00454 0.00676 0.00879 0.00960 Eigenvalues --- 0.01081 0.01192 0.01481 0.01707 0.01863 Eigenvalues --- 0.02215 0.02515 0.02615 0.02804 0.03377 Eigenvalues --- 0.03456 0.03518 0.03648 0.03810 0.04063 Eigenvalues --- 0.04192 0.04349 0.04434 0.04578 0.04740 Eigenvalues --- 0.04777 0.04844 0.04903 0.04975 0.05028 Eigenvalues --- 0.05178 0.05209 0.05225 0.05425 0.05478 Eigenvalues --- 0.05558 0.05593 0.05597 0.05608 0.05689 Eigenvalues --- 0.05807 0.05830 0.05952 0.06198 0.06341 Eigenvalues --- 0.06886 0.06980 0.07420 0.07550 0.07888 Eigenvalues --- 0.07997 0.08109 0.08249 0.08389 0.08720 Eigenvalues --- 0.08803 0.08937 0.09088 0.09445 0.09889 Eigenvalues --- 0.10035 0.10053 0.10307 0.10547 0.10941 Eigenvalues --- 0.11057 0.11379 0.11842 0.11892 0.12304 Eigenvalues --- 0.12687 0.14059 0.15386 0.15650 0.15883 Eigenvalues --- 0.15983 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16041 0.16110 0.16687 0.17933 Eigenvalues --- 0.19178 0.19809 0.19944 0.20263 0.20597 Eigenvalues --- 0.20924 0.21407 0.22494 0.23759 0.24286 Eigenvalues --- 0.24571 0.25180 0.25240 0.25448 0.25770 Eigenvalues --- 0.26048 0.26386 0.27019 0.27232 0.27640 Eigenvalues --- 0.27765 0.28038 0.28541 0.28751 0.28869 Eigenvalues --- 0.29098 0.29452 0.30126 0.30539 0.32134 Eigenvalues --- 0.33004 0.33403 0.33722 0.33748 0.33771 Eigenvalues --- 0.33882 0.33925 0.33965 0.33978 0.33990 Eigenvalues --- 0.34009 0.34037 0.34056 0.34063 0.34069 Eigenvalues --- 0.34092 0.34129 0.34158 0.34207 0.34230 Eigenvalues --- 0.34243 0.34348 0.34356 0.34391 0.34483 Eigenvalues --- 0.34595 0.34968 0.35105 0.35197 0.35720 Eigenvalues --- 0.38000 0.53943 0.87125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.22568969D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59721 0.14603 0.25676 Iteration 1 RMS(Cart)= 0.01357059 RMS(Int)= 0.00006588 Iteration 2 RMS(Cart)= 0.00008728 RMS(Int)= 0.00003713 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97375 0.00055 0.00096 0.00004 0.00096 2.97471 R2 2.88235 0.00021 0.00095 -0.00055 0.00039 2.88274 R3 2.92677 0.00005 -0.00003 -0.00003 -0.00005 2.92672 R4 2.89366 -0.00018 0.00006 -0.00051 -0.00045 2.89321 R5 2.92792 0.00071 0.00100 0.00055 0.00154 2.92946 R6 2.95674 0.00057 0.00100 0.00022 0.00119 2.95794 R7 2.07272 -0.00008 -0.00020 0.00007 -0.00013 2.07259 R8 2.53399 -0.00022 -0.00050 0.00070 0.00019 2.53418 R9 2.86883 0.00056 0.00100 0.00069 0.00169 2.87052 R10 2.94761 0.00005 0.00002 0.00122 0.00123 2.94884 R11 2.05927 -0.00006 0.00002 -0.00026 -0.00024 2.05903 R12 2.06585 -0.00012 -0.00023 -0.00005 -0.00028 2.06557 R13 2.83208 0.00075 -0.00001 0.00184 0.00183 2.83391 R14 2.05747 -0.00037 -0.00033 -0.00035 -0.00067 2.05679 R15 2.92006 -0.00029 -0.00064 -0.00018 -0.00081 2.91926 R16 2.05807 -0.00002 0.00017 -0.00043 -0.00027 2.05780 R17 2.07231 0.00024 0.00005 0.00025 0.00030 2.07261 R18 2.95017 0.00133 0.00260 0.00138 0.00402 2.95419 R19 2.07123 -0.00022 -0.00079 0.00012 -0.00067 2.07057 R20 2.06140 -0.00012 0.00072 -0.00090 -0.00017 2.06123 R21 3.02654 0.00180 0.00162 0.00207 0.00377 3.03031 R22 2.94937 0.00096 0.00393 -0.00041 0.00356 2.95293 R23 2.06737 -0.00020 -0.00070 0.00009 -0.00061 2.06676 R24 2.93792 0.00061 0.00031 0.00150 0.00181 2.93973 R25 2.31834 -0.00104 -0.00056 -0.00049 -0.00106 2.31729 R26 2.95387 -0.00002 0.00040 -0.00056 -0.00019 2.95368 R27 2.90805 0.00034 0.00097 -0.00034 0.00063 2.90868 R28 2.90087 0.00053 0.00136 -0.00048 0.00087 2.90174 R29 3.52986 -0.00011 0.00374 -0.00320 0.00055 3.53041 R30 3.60016 0.00038 0.00148 -0.00010 0.00141 3.60157 R31 2.91543 0.00077 0.00010 0.00127 0.00135 2.91678 R32 2.06729 -0.00032 -0.00089 0.00022 -0.00067 2.06661 R33 2.06579 0.00013 0.00024 -0.00013 0.00011 2.06590 R34 2.90714 0.00036 0.00068 -0.00003 0.00063 2.90777 R35 2.06869 -0.00036 -0.00037 -0.00015 -0.00052 2.06817 R36 2.07206 0.00021 0.00022 0.00008 0.00029 2.07235 R37 2.06933 -0.00014 -0.00020 0.00000 -0.00020 2.06913 R38 2.06377 -0.00012 -0.00011 -0.00034 -0.00045 2.06333 R39 2.06168 -0.00059 -0.00091 -0.00010 -0.00101 2.06067 R40 2.06825 0.00007 -0.00008 0.00007 0.00000 2.06825 R41 2.06760 -0.00005 -0.00003 -0.00014 -0.00017 2.06743 R42 2.06216 -0.00029 -0.00051 0.00006 -0.00046 2.06170 R43 2.07078 -0.00014 -0.00021 -0.00003 -0.00025 2.07054 R44 2.06869 0.00013 0.00008 0.00011 0.00019 2.06889 R45 2.06945 0.00004 0.00012 -0.00010 0.00002 2.06946 R46 2.05739 -0.00014 -0.00036 0.00017 -0.00018 2.05721 R47 2.06973 -0.00001 -0.00013 0.00010 -0.00002 2.06971 R48 2.07133 0.00013 0.00009 0.00025 0.00034 2.07167 R49 2.05843 -0.00024 -0.00019 -0.00039 -0.00058 2.05785 R50 3.45202 0.00005 0.00023 0.00034 0.00055 3.45258 R51 3.47335 0.00050 -0.00077 0.00240 0.00163 3.47498 R52 2.87771 -0.00022 -0.00030 -0.00012 -0.00044 2.87727 R53 2.06611 0.00010 0.00016 0.00002 0.00018 2.06629 R54 2.06679 -0.00002 0.00014 -0.00016 -0.00001 2.06677 R55 2.06773 -0.00015 -0.00012 -0.00012 -0.00024 2.06749 R56 2.06437 0.00014 0.00029 -0.00008 0.00021 2.06458 A1 1.66146 -0.00020 -0.00034 0.00025 -0.00009 1.66138 A2 1.92739 0.00030 0.00271 -0.00110 0.00160 1.92899 A3 1.99660 0.00019 -0.00049 0.00222 0.00173 1.99833 A4 1.97121 0.00014 -0.00004 0.00072 0.00069 1.97189 A5 2.03982 0.00010 -0.00062 -0.00104 -0.00165 2.03817 A6 1.86392 -0.00044 -0.00089 -0.00088 -0.00177 1.86215 A7 1.79081 -0.00001 -0.00034 -0.00135 -0.00168 1.78913 A8 1.98445 0.00004 -0.00182 0.00081 -0.00099 1.98345 A9 1.92276 0.00007 0.00179 -0.00048 0.00130 1.92406 A10 1.95176 0.00002 0.00036 -0.00020 0.00016 1.95191 A11 1.95364 -0.00001 0.00106 0.00004 0.00110 1.95474 A12 1.86242 -0.00011 -0.00094 0.00110 0.00015 1.86257 A13 2.15416 -0.00053 -0.00003 -0.00250 -0.00250 2.15166 A14 1.85748 0.00022 0.00078 -0.00046 0.00033 1.85781 A15 2.21320 0.00032 0.00110 0.00241 0.00353 2.21673 A16 1.81358 0.00002 -0.00050 -0.00027 -0.00077 1.81280 A17 1.95033 -0.00003 0.00093 -0.00085 0.00008 1.95041 A18 1.92376 0.00014 -0.00097 0.00194 0.00098 1.92473 A19 1.94555 -0.00006 0.00071 -0.00081 -0.00009 1.94546 A20 1.94705 -0.00002 -0.00053 0.00060 0.00007 1.94712 A21 1.88409 -0.00004 0.00032 -0.00055 -0.00023 1.88386 A22 2.21167 0.00050 0.00068 0.00432 0.00503 2.21670 A23 2.06114 -0.00033 -0.00122 -0.00125 -0.00247 2.05867 A24 1.99681 -0.00016 0.00131 -0.00292 -0.00162 1.99520 A25 2.05108 0.00026 -0.00254 0.00153 -0.00091 2.05017 A26 1.91207 0.00033 -0.00057 0.00150 0.00090 1.91298 A27 1.85545 -0.00016 0.00223 -0.00111 0.00108 1.85654 A28 1.95282 -0.00061 0.00010 -0.00268 -0.00261 1.95021 A29 1.81564 0.00017 0.00025 0.00089 0.00112 1.81676 A30 1.86228 -0.00001 0.00108 -0.00026 0.00084 1.86311 A31 1.90722 0.00074 0.00628 -0.00411 0.00235 1.90957 A32 1.92944 -0.00009 -0.00051 0.00111 0.00053 1.92997 A33 1.94348 -0.00056 -0.00149 -0.00149 -0.00301 1.94047 A34 1.87504 -0.00006 -0.00262 0.00326 0.00056 1.87561 A35 1.92983 -0.00002 -0.00062 0.00141 0.00078 1.93061 A36 1.87755 -0.00001 -0.00126 0.00009 -0.00114 1.87641 A37 1.99245 -0.00049 0.00034 -0.00359 -0.00312 1.98934 A38 1.95465 0.00033 -0.00067 0.00206 0.00127 1.95592 A39 1.83665 0.00015 0.00264 -0.00026 0.00237 1.83902 A40 1.96834 0.00021 0.00154 0.00194 0.00351 1.97185 A41 1.84304 0.00024 0.00036 -0.00120 -0.00087 1.84217 A42 1.85406 -0.00044 -0.00451 0.00100 -0.00350 1.85056 A43 2.15452 -0.00017 0.00000 0.00161 0.00165 2.15617 A44 2.06971 -0.00021 -0.00265 -0.00082 -0.00338 2.06632 A45 2.04911 0.00030 0.00038 -0.00193 -0.00146 2.04765 A46 1.96384 -0.00039 -0.00071 -0.00191 -0.00255 1.96129 A47 1.95032 0.00018 0.00011 0.00306 0.00317 1.95350 A48 1.88114 0.00074 0.00242 0.00065 0.00305 1.88419 A49 1.81366 0.00032 0.00131 0.00146 0.00271 1.81636 A50 1.99121 -0.00003 -0.00076 0.00140 0.00063 1.99184 A51 1.86165 -0.00088 -0.00259 -0.00469 -0.00725 1.85440 A52 1.92738 -0.00054 0.00184 -0.00070 0.00123 1.92861 A53 1.92533 0.00038 -0.00019 0.00005 -0.00021 1.92513 A54 1.92716 0.00021 0.00130 0.00022 0.00149 1.92866 A55 1.92700 0.00014 -0.00282 0.00075 -0.00210 1.92489 A56 1.91459 0.00048 0.00024 0.00204 0.00223 1.91682 A57 1.84069 -0.00065 -0.00053 -0.00239 -0.00281 1.83789 A58 1.96757 0.00035 0.00164 0.00264 0.00425 1.97182 A59 1.86215 0.00005 -0.00195 0.00094 -0.00102 1.86113 A60 1.92162 -0.00034 -0.00182 -0.00078 -0.00258 1.91904 A61 1.89809 -0.00032 -0.00041 0.00033 -0.00003 1.89806 A62 1.92995 0.00027 0.00139 -0.00078 0.00059 1.93054 A63 1.88111 -0.00004 0.00102 -0.00252 -0.00149 1.87962 A64 2.02989 -0.00026 0.00004 0.00389 0.00395 2.03384 A65 1.86761 -0.00002 -0.00183 -0.00131 -0.00313 1.86448 A66 1.89533 0.00005 0.00048 -0.00123 -0.00077 1.89456 A67 1.90909 0.00009 -0.00065 -0.00038 -0.00102 1.90807 A68 1.91497 0.00029 0.00194 -0.00018 0.00175 1.91671 A69 1.83681 -0.00014 -0.00010 -0.00132 -0.00141 1.83539 A70 1.97154 0.00042 0.00110 0.00260 0.00371 1.97525 A71 1.92175 -0.00013 -0.00125 0.00015 -0.00111 1.92064 A72 1.88997 -0.00004 0.00068 -0.00097 -0.00028 1.88969 A73 1.88350 -0.00006 -0.00106 -0.00032 -0.00139 1.88212 A74 1.92287 -0.00030 0.00018 -0.00111 -0.00091 1.92195 A75 1.87181 0.00009 0.00029 -0.00051 -0.00021 1.87159 A76 1.95898 0.00022 0.00089 0.00037 0.00127 1.96024 A77 1.95180 0.00011 -0.00026 0.00056 0.00030 1.95210 A78 1.90721 -0.00019 -0.00036 -0.00106 -0.00142 1.90578 A79 1.89393 -0.00017 -0.00041 -0.00003 -0.00043 1.89349 A80 1.87304 0.00007 0.00068 0.00016 0.00084 1.87388 A81 1.87541 -0.00004 -0.00056 -0.00003 -0.00060 1.87481 A82 1.98425 0.00010 0.00023 -0.00007 0.00016 1.98441 A83 1.92513 -0.00028 -0.00117 0.00002 -0.00115 1.92398 A84 1.91416 0.00023 0.00034 0.00038 0.00072 1.91489 A85 1.87997 0.00007 0.00038 -0.00013 0.00024 1.88021 A86 1.87464 -0.00011 0.00027 -0.00007 0.00020 1.87484 A87 1.88232 -0.00001 -0.00003 -0.00014 -0.00017 1.88214 A88 1.91618 0.00002 0.00036 -0.00064 -0.00028 1.91590 A89 1.98228 -0.00003 -0.00120 0.00104 -0.00016 1.98212 A90 1.93029 0.00001 -0.00001 0.00014 0.00012 1.93041 A91 1.87635 -0.00001 0.00045 -0.00026 0.00019 1.87653 A92 1.87750 0.00001 -0.00006 0.00021 0.00016 1.87766 A93 1.87749 0.00001 0.00053 -0.00053 -0.00001 1.87748 A94 1.80633 -0.00009 0.00039 -0.00031 0.00007 1.80640 A95 1.91899 0.00012 0.00086 0.00008 0.00094 1.91994 A96 1.96626 0.00008 -0.00063 0.00066 0.00003 1.96629 A97 1.94792 0.00002 0.00086 -0.00135 -0.00050 1.94742 A98 1.95459 -0.00003 -0.00113 0.00160 0.00048 1.95507 A99 1.87096 -0.00009 -0.00028 -0.00068 -0.00096 1.86999 A100 1.66187 0.00063 0.00297 -0.00100 0.00214 1.66402 A101 1.72601 0.00034 0.00022 0.00135 0.00188 1.72789 A102 1.86936 -0.00028 -0.00225 0.00151 -0.00068 1.86868 A103 1.92488 0.00009 0.00126 0.00007 0.00132 1.92620 A104 1.87246 0.00023 -0.00033 0.00066 0.00030 1.87276 A105 1.94271 0.00017 0.00036 -0.00031 0.00007 1.94278 A106 1.95128 -0.00015 0.00039 -0.00103 -0.00068 1.95060 A107 1.90178 -0.00006 0.00054 -0.00083 -0.00028 1.90150 A108 1.88661 -0.00013 -0.00249 0.00159 -0.00074 1.88586 A109 1.87398 0.00035 0.00014 0.00129 0.00137 1.87535 A110 1.91627 -0.00001 0.00214 -0.00134 0.00076 1.91703 A111 1.94903 -0.00033 0.00009 -0.00144 -0.00137 1.94766 A112 1.93235 0.00011 0.00002 -0.00004 -0.00007 1.93228 A113 1.90453 0.00002 0.00014 -0.00002 0.00013 1.90466 D1 0.87263 -0.00002 0.00115 0.00242 0.00356 0.87620 D2 -1.23831 -0.00006 0.00188 0.00310 0.00498 -1.23333 D3 2.95542 -0.00001 0.00303 0.00150 0.00452 2.95994 D4 -1.16667 -0.00016 0.00055 0.00182 0.00238 -1.16429 D5 3.00558 -0.00021 0.00128 0.00251 0.00379 3.00937 D6 0.91612 -0.00015 0.00244 0.00090 0.00334 0.91946 D7 3.01341 0.00006 0.00003 0.00224 0.00227 3.01568 D8 0.90247 0.00001 0.00076 0.00293 0.00368 0.90615 D9 -1.18699 0.00007 0.00191 0.00132 0.00323 -1.18376 D10 1.94239 0.00010 0.00746 -0.00201 0.00548 1.94786 D11 -0.85982 -0.00003 0.00190 -0.00109 0.00081 -0.85900 D12 -2.33753 0.00037 0.01033 -0.00291 0.00743 -2.33009 D13 1.14345 0.00024 0.00477 -0.00199 0.00277 1.14623 D14 -0.16480 -0.00004 0.00852 -0.00440 0.00414 -0.16066 D15 -2.96700 -0.00017 0.00296 -0.00347 -0.00052 -2.96752 D16 1.03409 -0.00008 0.00024 -0.00058 -0.00035 1.03374 D17 -1.07957 -0.00004 0.00045 -0.00037 0.00007 -1.07950 D18 3.13292 0.00000 0.00098 -0.00045 0.00053 3.13345 D19 -0.80243 -0.00008 -0.00080 -0.00065 -0.00145 -0.80388 D20 -2.91609 -0.00003 -0.00059 -0.00045 -0.00104 -2.91712 D21 1.29641 0.00001 -0.00006 -0.00052 -0.00057 1.29584 D22 -3.06832 0.00004 0.00074 0.00089 0.00163 -3.06669 D23 1.10120 0.00008 0.00095 0.00109 0.00204 1.10325 D24 -0.96949 0.00013 0.00149 0.00102 0.00251 -0.96698 D25 1.15701 0.00007 -0.00008 0.00041 0.00032 1.15733 D26 -0.94413 0.00008 -0.00011 0.00049 0.00038 -0.94375 D27 -3.05699 0.00010 0.00006 0.00036 0.00041 -3.05658 D28 3.07609 0.00001 -0.00129 0.00161 0.00032 3.07641 D29 0.97495 0.00003 -0.00131 0.00169 0.00038 0.97533 D30 -1.13791 0.00004 -0.00114 0.00156 0.00041 -1.13750 D31 -0.98099 -0.00011 -0.00257 0.00102 -0.00155 -0.98254 D32 -3.08214 -0.00009 -0.00259 0.00111 -0.00149 -3.08362 D33 1.08819 -0.00008 -0.00243 0.00097 -0.00146 1.08673 D34 -0.59428 -0.00011 -0.00380 -0.00264 -0.00643 -0.60071 D35 -2.69421 -0.00003 -0.00483 -0.00106 -0.00589 -2.70010 D36 1.49395 -0.00004 -0.00519 -0.00112 -0.00631 1.48764 D37 1.53897 -0.00004 -0.00598 -0.00260 -0.00857 1.53040 D38 -0.56096 0.00003 -0.00701 -0.00103 -0.00803 -0.56899 D39 -2.65598 0.00002 -0.00737 -0.00108 -0.00845 -2.66443 D40 -2.65537 -0.00017 -0.00621 -0.00131 -0.00751 -2.66288 D41 1.52789 -0.00009 -0.00724 0.00026 -0.00697 1.52091 D42 -0.56714 -0.00011 -0.00760 0.00021 -0.00739 -0.57453 D43 1.25463 -0.00035 -0.00104 -0.01238 -0.01340 1.24123 D44 -0.99917 -0.00003 0.00159 -0.01132 -0.00973 -1.00890 D45 -3.00525 -0.00009 -0.00058 -0.01116 -0.01172 -3.01697 D46 -0.76352 -0.00039 0.00034 -0.01105 -0.01071 -0.77423 D47 -3.01731 -0.00006 0.00296 -0.01000 -0.00705 -3.02436 D48 1.25979 -0.00013 0.00080 -0.00984 -0.00904 1.25075 D49 -2.90520 -0.00031 -0.00057 -0.01171 -0.01227 -2.91747 D50 1.12419 0.00001 0.00206 -0.01066 -0.00861 1.11558 D51 -0.88189 -0.00006 -0.00011 -0.01050 -0.01060 -0.89249 D52 -2.62122 0.00017 -0.00384 0.00119 -0.00270 -2.62393 D53 0.33343 0.00028 0.00178 0.00185 0.00364 0.33707 D54 0.11013 0.00026 0.00277 -0.00080 0.00194 0.11207 D55 3.06478 0.00036 0.00839 -0.00013 0.00828 3.07306 D56 0.51988 0.00003 -0.00403 -0.00105 -0.00508 0.51480 D57 -1.56300 0.00000 -0.00566 0.00066 -0.00499 -1.56799 D58 2.63456 -0.00002 -0.00548 0.00104 -0.00444 2.63012 D59 -2.26731 0.00011 -0.00958 0.00120 -0.00839 -2.27570 D60 1.93300 0.00008 -0.01121 0.00291 -0.00830 1.92470 D61 -0.15263 0.00006 -0.01103 0.00329 -0.00775 -0.16038 D62 0.06137 0.00010 0.00468 0.00234 0.00702 0.06839 D63 2.12425 0.00020 0.00633 0.00160 0.00793 2.13219 D64 -2.06116 0.00008 0.00579 0.00089 0.00668 -2.05448 D65 2.16453 0.00005 0.00586 0.00074 0.00660 2.17113 D66 -2.05577 0.00014 0.00751 0.00000 0.00751 -2.04826 D67 0.04199 0.00002 0.00697 -0.00070 0.00626 0.04826 D68 -2.01094 -0.00007 0.00639 -0.00010 0.00629 -2.00466 D69 0.05194 0.00003 0.00804 -0.00084 0.00720 0.05914 D70 2.14971 -0.00009 0.00750 -0.00155 0.00595 2.15566 D71 2.07433 -0.00007 -0.01456 0.01061 -0.00387 2.07046 D72 -2.14874 0.00025 -0.01423 0.01276 -0.00142 -2.15016 D73 -0.06263 -0.00019 -0.01711 0.01263 -0.00446 -0.06709 D74 -0.88623 -0.00015 -0.01979 0.00985 -0.00990 -0.89613 D75 1.17389 0.00017 -0.01946 0.01199 -0.00746 1.16643 D76 -3.02319 -0.00027 -0.02234 0.01187 -0.01050 -3.03368 D77 -2.21752 -0.00051 -0.00584 -0.00421 -0.01010 -2.22762 D78 1.07850 0.00015 0.00825 0.00491 0.01316 1.09166 D79 0.01695 -0.00038 -0.00889 -0.00325 -0.01216 0.00479 D80 -2.97021 0.00027 0.00520 0.00587 0.01110 -2.95911 D81 2.02075 -0.00057 -0.00743 -0.00429 -0.01176 2.00899 D82 -0.96641 0.00008 0.00666 0.00483 0.01150 -0.95491 D83 -0.81983 0.00026 0.01538 -0.01528 0.00006 -0.81976 D84 -3.08355 0.00010 0.01350 -0.01671 -0.00328 -3.08682 D85 1.19278 0.00038 0.01765 -0.01875 -0.00112 1.19166 D86 -2.91371 -0.00001 0.01399 -0.01621 -0.00223 -2.91594 D87 1.10575 -0.00016 0.01211 -0.01763 -0.00557 1.10018 D88 -0.90111 0.00012 0.01626 -0.01967 -0.00341 -0.90451 D89 1.32529 0.00005 0.01735 -0.01899 -0.00162 1.32367 D90 -0.93843 -0.00011 0.01547 -0.02041 -0.00496 -0.94339 D91 -2.94529 0.00017 0.01962 -0.02245 -0.00279 -2.94809 D92 -0.35180 0.00018 -0.01081 0.02127 0.01047 -0.34133 D93 -2.38450 -0.00009 -0.01208 0.01865 0.00662 -2.37788 D94 1.85871 0.00043 -0.01047 0.02222 0.01178 1.87049 D95 1.90508 0.00039 -0.01003 0.02274 0.01268 1.91776 D96 -0.12762 0.00012 -0.01129 0.02011 0.00883 -0.11879 D97 -2.16759 0.00064 -0.00969 0.02369 0.01399 -2.15360 D98 -2.36066 0.00011 -0.01443 0.02420 0.00976 -2.35091 D99 1.88982 -0.00016 -0.01569 0.02158 0.00590 1.89573 D100 -0.15015 0.00036 -0.01408 0.02516 0.01107 -0.13908 D101 1.46494 0.00007 0.01427 -0.01046 0.00388 1.46881 D102 -0.67001 0.00000 0.01670 -0.01097 0.00584 -0.66416 D103 -2.69771 0.00044 0.01669 -0.00822 0.00851 -2.68921 D104 -0.81123 0.00028 0.01301 -0.00900 0.00398 -0.80725 D105 -2.94618 0.00022 0.01545 -0.00951 0.00595 -2.94023 D106 1.30930 0.00066 0.01543 -0.00676 0.00861 1.31791 D107 -2.82206 0.00015 0.01449 -0.00916 0.00532 -2.81674 D108 1.32618 0.00009 0.01692 -0.00968 0.00728 1.33346 D109 -0.70152 0.00053 0.01690 -0.00692 0.00995 -0.69158 D110 2.25578 0.00034 0.00788 0.00194 0.00988 2.26566 D111 -1.91454 0.00054 0.00846 0.00554 0.01405 -1.90048 D112 0.10562 -0.00033 0.00578 0.00150 0.00732 0.11294 D113 -1.03855 -0.00035 -0.00634 -0.00699 -0.01331 -1.05186 D114 1.07432 -0.00015 -0.00576 -0.00339 -0.00914 1.06518 D115 3.09447 -0.00102 -0.00844 -0.00743 -0.01587 3.07861 D116 0.85882 -0.00040 0.00299 -0.02002 -0.01699 0.84183 D117 -1.28043 -0.00033 0.00524 -0.02115 -0.01587 -1.29631 D118 3.02813 -0.00017 0.00603 -0.01839 -0.01233 3.01580 D119 -1.26309 -0.00022 0.00298 -0.02027 -0.01731 -1.28040 D120 2.88085 -0.00014 0.00522 -0.02139 -0.01620 2.86465 D121 0.90623 0.00001 0.00601 -0.01863 -0.01265 0.89357 D122 2.91054 0.00006 0.00442 -0.02041 -0.01599 2.89455 D123 0.77129 0.00014 0.00666 -0.02153 -0.01487 0.75642 D124 -1.20333 0.00029 0.00745 -0.01877 -0.01133 -1.21466 D125 -1.07319 0.00005 0.00877 0.00004 0.00879 -1.06440 D126 3.07662 0.00004 0.00884 -0.00061 0.00821 3.08482 D127 1.00247 0.00014 0.00994 -0.00022 0.00969 1.01216 D128 1.12120 0.00010 0.00919 -0.00095 0.00829 1.12949 D129 -1.01217 0.00009 0.00926 -0.00160 0.00771 -1.00446 D130 -3.08631 0.00019 0.01035 -0.00121 0.00919 -3.07713 D131 3.11314 -0.00008 0.00877 -0.00136 0.00739 3.12053 D132 0.97976 -0.00009 0.00884 -0.00201 0.00681 0.98657 D133 -1.09438 0.00001 0.00994 -0.00162 0.00829 -1.08609 D134 1.11403 -0.00038 -0.00519 -0.00573 -0.01086 1.10317 D135 -0.96833 -0.00023 -0.00436 -0.00828 -0.01262 -0.98095 D136 -3.00502 -0.00004 -0.00355 -0.00542 -0.00895 -3.01397 D137 -3.03519 -0.00018 -0.00609 -0.00563 -0.01171 -3.04690 D138 1.16563 -0.00003 -0.00527 -0.00818 -0.01347 1.15216 D139 -0.87105 0.00017 -0.00446 -0.00532 -0.00980 -0.88085 D140 -1.01394 -0.00061 -0.00820 -0.00690 -0.01502 -1.02896 D141 -3.09630 -0.00045 -0.00737 -0.00945 -0.01678 -3.11309 D142 1.15020 -0.00026 -0.00656 -0.00659 -0.01312 1.13709 D143 -2.62774 -0.00007 0.01376 -0.01428 -0.00052 -2.62826 D144 1.52028 0.00026 0.01346 -0.01393 -0.00052 1.51976 D145 -0.54670 0.00000 0.01491 -0.01538 -0.00048 -0.54718 D146 2.22686 0.00007 -0.02044 0.01979 -0.00071 2.22615 D147 -1.92823 -0.00015 -0.01711 0.02040 0.00330 -1.92493 D148 0.14704 -0.00011 -0.02059 0.02100 0.00038 0.14742 D149 -0.39155 -0.00016 -0.00403 0.00547 0.00145 -0.39009 D150 1.71549 -0.00005 -0.00552 0.00693 0.00141 1.71689 D151 -2.52620 -0.00003 -0.00548 0.00585 0.00037 -2.52583 D152 1.66985 -0.00009 -0.00573 0.00846 0.00276 1.67260 D153 -2.50630 0.00003 -0.00723 0.00993 0.00271 -2.50360 D154 -0.46480 0.00004 -0.00718 0.00885 0.00167 -0.46313 D155 -2.55108 -0.00018 -0.00390 0.00514 0.00127 -2.54982 D156 -0.44405 -0.00006 -0.00539 0.00661 0.00122 -0.44283 D157 1.59745 -0.00005 -0.00535 0.00552 0.00018 1.59763 D158 -0.59261 0.00014 0.00452 0.00551 0.01000 -0.58261 D159 -2.72128 0.00008 0.00613 0.00386 0.00998 -2.71130 D160 1.52352 0.00017 0.00628 0.00525 0.01153 1.53505 D161 1.52477 0.00000 0.00161 0.00625 0.00785 1.53263 D162 -0.60390 -0.00006 0.00322 0.00460 0.00783 -0.59607 D163 -2.64228 0.00002 0.00338 0.00599 0.00938 -2.63290 D164 -2.75181 0.00004 0.00221 0.00436 0.00656 -2.74525 D165 1.40271 -0.00003 0.00382 0.00271 0.00653 1.40924 D166 -0.63568 0.00006 0.00398 0.00410 0.00808 -0.62760 D167 0.87665 0.00023 -0.00293 0.00386 0.00101 0.87766 D168 -1.23999 0.00014 -0.00270 0.00325 0.00058 -1.23942 D169 2.97416 0.00002 -0.00386 0.00382 0.00000 2.97416 D170 0.41801 0.00015 0.01985 -0.02019 -0.00037 0.41764 D171 2.52314 -0.00012 0.01866 -0.02029 -0.00164 2.52150 D172 -1.69158 0.00011 0.02009 -0.02032 -0.00027 -1.69185 D173 -0.85430 0.00010 -0.01099 0.01192 0.00090 -0.85340 D174 -2.91192 -0.00006 -0.00967 0.01019 0.00048 -2.91144 D175 1.24525 0.00007 -0.00992 0.01125 0.00131 1.24656 D176 1.25104 0.00014 -0.01066 0.01279 0.00213 1.25317 D177 -0.80658 -0.00002 -0.00934 0.01106 0.00171 -0.80487 D178 -2.93260 0.00011 -0.00960 0.01212 0.00254 -2.93005 D179 -2.90074 0.00008 -0.00943 0.01077 0.00133 -2.89941 D180 1.32483 -0.00008 -0.00811 0.00904 0.00091 1.32574 D181 -0.80119 0.00004 -0.00837 0.01010 0.00175 -0.79944 Item Value Threshold Converged? Maximum Force 0.001801 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.057171 0.001800 NO RMS Displacement 0.013564 0.001200 NO Predicted change in Energy=-1.229305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.743670 -0.575651 0.660097 2 6 0 -3.740273 0.662263 -0.312269 3 6 0 -2.532477 -1.252477 0.026052 4 6 0 -3.668678 -0.007621 -1.708430 5 6 0 -1.349928 -1.375915 0.646295 6 6 0 -2.543936 1.643420 -0.075230 7 6 0 0.004630 -1.428294 0.004932 8 6 0 0.863012 -0.221017 0.504472 9 6 0 -1.135208 1.162099 -0.487824 10 6 0 0.094421 1.185798 0.464786 11 6 0 2.263570 -0.170697 -0.186685 12 6 0 2.168777 0.543646 -1.542632 13 6 0 0.995960 2.327523 -0.106811 14 6 0 1.744002 2.022157 -1.416341 15 8 0 -0.925852 0.917772 -1.671114 16 1 0 -4.658719 1.247884 -0.184197 17 1 0 -1.329175 -1.275228 1.729837 18 1 0 0.530626 -2.346151 0.290273 19 1 0 -0.073827 -1.419680 -1.082965 20 1 0 1.055357 -0.420250 1.562515 21 6 0 -0.239565 1.585082 1.913297 22 1 0 1.413429 0.009458 -2.125783 23 1 0 3.119822 0.460613 -2.075331 24 1 0 1.720423 2.579947 0.673705 25 1 0 0.382204 3.227880 -0.230452 26 1 0 2.625205 2.670699 -1.458301 27 1 0 1.116849 2.272625 -2.274313 28 6 0 -5.048774 -1.392849 0.494172 29 1 0 -5.202391 -1.773305 -0.516745 30 1 0 -5.917026 -0.777327 0.754530 31 1 0 -5.033591 -2.254211 1.169766 32 6 0 -3.634997 -0.217135 2.144574 33 1 0 -4.535080 0.319262 2.463011 34 1 0 -2.778301 0.412432 2.378718 35 1 0 -3.556322 -1.123010 2.755110 36 6 0 -2.785988 -1.272437 -1.471527 37 1 0 -2.562856 2.000951 0.953168 38 1 0 -2.726865 2.514487 -0.716094 39 1 0 -3.315068 -2.191292 -1.750111 40 1 0 -1.865877 -1.242924 -2.053227 41 1 0 -3.225437 0.654447 -2.451677 42 1 0 -4.671130 -0.275918 -2.051750 43 16 0 2.938427 -1.898329 -0.410433 44 16 0 3.526101 0.722130 0.927409 45 6 0 4.695723 -1.409141 -0.307356 46 6 0 4.849149 -0.554885 0.943630 47 1 0 4.990248 -0.857164 -1.204112 48 1 0 5.286013 -2.327801 -0.245926 49 1 0 5.809911 -0.031725 0.958584 50 1 0 4.761428 -1.168222 1.843487 51 1 0 -0.888879 0.859101 2.403647 52 1 0 -0.717219 2.568471 1.964879 53 1 0 0.686113 1.639755 2.493855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5036952 0.1478334 0.1404317 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2532.7989763348 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2532.7180363456 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.42D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004101 -0.000544 -0.000271 Ang= -0.48 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 26551875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2952. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1885 1721. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2952. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 2958 541. Error on total polarization charges = 0.01172 SCF Done: E(RB3LYP) = -1651.88154807 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236839 0.000076262 -0.000035932 2 6 -0.000057087 -0.000200503 -0.000171756 3 6 -0.000247700 0.000024641 -0.000031944 4 6 0.000032283 0.000320255 -0.000273579 5 6 0.000069012 -0.000108816 0.000146963 6 6 -0.000138950 -0.000133127 0.000095272 7 6 -0.000113928 0.000118313 -0.000235856 8 6 -0.000138498 -0.000205266 0.000030392 9 6 0.000372721 0.000246568 0.000200085 10 6 -0.000072220 -0.000032435 -0.000045269 11 6 -0.000062467 0.000037883 -0.000131001 12 6 0.000228867 -0.000222027 0.000238448 13 6 0.000055896 0.000105319 -0.000015921 14 6 -0.000062235 -0.000286724 0.000090927 15 8 -0.000023697 0.000770171 -0.000215488 16 1 0.000020286 0.000053023 -0.000062997 17 1 -0.000024131 0.000006250 -0.000017466 18 1 -0.000004658 -0.000131746 0.000129840 19 1 -0.000066566 0.000040663 0.000043196 20 1 -0.000178500 0.000039580 -0.000080393 21 6 0.000085252 -0.000218504 -0.000014323 22 1 -0.000033613 -0.000014681 0.000055019 23 1 -0.000061574 0.000106303 0.000105876 24 1 -0.000110165 0.000173894 -0.000064022 25 1 0.000068908 0.000037169 -0.000001433 26 1 -0.000074068 0.000003606 0.000020604 27 1 0.000023440 -0.000059823 0.000129314 28 6 -0.000154953 -0.000108343 -0.000119768 29 1 0.000012039 -0.000136038 -0.000072044 30 1 0.000015489 0.000029338 -0.000069361 31 1 -0.000047989 -0.000058523 0.000028990 32 6 0.000052744 -0.000037395 0.000060599 33 1 0.000049260 -0.000049761 -0.000039587 34 1 0.000040915 0.000084431 0.000006951 35 1 0.000003098 0.000012224 0.000003499 36 6 -0.000151487 -0.000136354 0.000037027 37 1 0.000030878 -0.000171422 -0.000155978 38 1 0.000075709 0.000042352 -0.000081161 39 1 -0.000040038 0.000009794 0.000009706 40 1 0.000038700 -0.000053261 -0.000022599 41 1 0.000025636 0.000166089 0.000040349 42 1 -0.000018544 0.000075135 -0.000075341 43 16 0.000179025 0.000147882 -0.000005213 44 16 0.000219269 -0.000263065 0.000395765 45 6 0.000062443 -0.000051850 0.000164734 46 6 -0.000069120 0.000020224 -0.000084821 47 1 -0.000068797 0.000062059 -0.000006660 48 1 0.000029910 0.000038360 -0.000018823 49 1 -0.000137930 0.000023062 0.000048277 50 1 0.000075845 -0.000048948 -0.000015822 51 1 0.000047779 -0.000082916 0.000076670 52 1 0.000012006 -0.000016731 0.000023817 53 1 -0.000005330 -0.000042591 -0.000017761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770171 RMS 0.000131362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634917 RMS 0.000139440 Search for a local minimum. Step number 10 out of a maximum of 318 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 4 6 5 7 8 9 10 DE= -8.47D-05 DEPred=-1.23D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.7838D-01 3.1884D-01 Trust test= 6.89D-01 RLast= 1.06D-01 DXMaxT set to 1.78D-01 ITU= 1 1 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00233 0.00288 0.00311 0.00376 Eigenvalues --- 0.00418 0.00462 0.00692 0.00947 0.01012 Eigenvalues --- 0.01093 0.01205 0.01502 0.01756 0.01859 Eigenvalues --- 0.02216 0.02601 0.02796 0.02813 0.03361 Eigenvalues --- 0.03453 0.03494 0.03599 0.03814 0.04058 Eigenvalues --- 0.04207 0.04365 0.04439 0.04587 0.04731 Eigenvalues --- 0.04753 0.04872 0.04906 0.04975 0.05030 Eigenvalues --- 0.05178 0.05209 0.05220 0.05420 0.05493 Eigenvalues --- 0.05541 0.05592 0.05600 0.05605 0.05688 Eigenvalues --- 0.05832 0.05869 0.06065 0.06212 0.06340 Eigenvalues --- 0.06877 0.06983 0.07428 0.07588 0.07895 Eigenvalues --- 0.08035 0.08107 0.08304 0.08424 0.08680 Eigenvalues --- 0.08815 0.09003 0.09102 0.09470 0.09947 Eigenvalues --- 0.10036 0.10054 0.10312 0.10550 0.10935 Eigenvalues --- 0.11027 0.11377 0.11832 0.11891 0.12307 Eigenvalues --- 0.12638 0.14133 0.15538 0.15881 0.15948 Eigenvalues --- 0.15982 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.16094 0.16318 0.16801 0.18067 Eigenvalues --- 0.19212 0.19808 0.20014 0.20187 0.20546 Eigenvalues --- 0.20954 0.21400 0.22069 0.23632 0.24291 Eigenvalues --- 0.24547 0.25130 0.25263 0.25464 0.25815 Eigenvalues --- 0.26069 0.26883 0.26970 0.27323 0.27655 Eigenvalues --- 0.27759 0.28045 0.28689 0.28839 0.28864 Eigenvalues --- 0.29350 0.29628 0.30153 0.30444 0.32170 Eigenvalues --- 0.33001 0.33405 0.33720 0.33748 0.33771 Eigenvalues --- 0.33881 0.33922 0.33966 0.33972 0.33984 Eigenvalues --- 0.34019 0.34041 0.34055 0.34063 0.34070 Eigenvalues --- 0.34093 0.34129 0.34145 0.34197 0.34211 Eigenvalues --- 0.34242 0.34346 0.34353 0.34418 0.34441 Eigenvalues --- 0.34601 0.34963 0.35092 0.35188 0.35547 Eigenvalues --- 0.38308 0.54030 0.87386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.84412346D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51756 0.28534 0.06592 0.13118 Iteration 1 RMS(Cart)= 0.00978829 RMS(Int)= 0.00002876 Iteration 2 RMS(Cart)= 0.00004106 RMS(Int)= 0.00001987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97471 0.00009 0.00003 0.00021 0.00023 2.97493 R2 2.88274 0.00001 0.00028 -0.00009 0.00018 2.88292 R3 2.92672 0.00010 0.00001 0.00019 0.00020 2.92692 R4 2.89321 0.00003 0.00025 -0.00023 0.00002 2.89323 R5 2.92946 0.00023 -0.00022 0.00081 0.00058 2.93004 R6 2.95794 -0.00016 -0.00004 -0.00035 -0.00040 2.95754 R7 2.07259 -0.00005 -0.00004 -0.00006 -0.00009 2.07250 R8 2.53418 -0.00029 -0.00034 -0.00002 -0.00037 2.53381 R9 2.87052 -0.00002 -0.00031 0.00024 -0.00006 2.87046 R10 2.94884 0.00010 -0.00057 0.00006 -0.00052 2.94832 R11 2.05903 0.00018 0.00012 0.00020 0.00031 2.05935 R12 2.06557 -0.00009 0.00002 -0.00017 -0.00015 2.06542 R13 2.83391 -0.00009 -0.00089 0.00104 0.00014 2.83405 R14 2.05679 0.00000 0.00016 -0.00031 -0.00015 2.05664 R15 2.91926 -0.00025 0.00008 -0.00046 -0.00036 2.91889 R16 2.05780 0.00020 0.00020 0.00006 0.00026 2.05806 R17 2.07261 0.00002 -0.00012 0.00022 0.00010 2.07271 R18 2.95419 -0.00003 -0.00061 0.00136 0.00076 2.95495 R19 2.07057 -0.00007 -0.00009 -0.00005 -0.00014 2.07043 R20 2.06123 0.00007 0.00045 -0.00037 0.00008 2.06131 R21 3.03031 0.00014 -0.00101 0.00288 0.00191 3.03222 R22 2.95293 -0.00035 0.00029 -0.00021 0.00010 2.95303 R23 2.06676 0.00002 -0.00007 0.00012 0.00006 2.06682 R24 2.93973 -0.00063 -0.00069 0.00053 -0.00015 2.93958 R25 2.31729 0.00050 0.00021 0.00009 0.00031 2.31759 R26 2.95368 -0.00011 0.00029 -0.00055 -0.00026 2.95342 R27 2.90868 0.00032 0.00019 0.00056 0.00074 2.90942 R28 2.90174 0.00008 0.00025 0.00036 0.00060 2.90234 R29 3.53041 -0.00018 0.00164 -0.00212 -0.00048 3.52993 R30 3.60157 -0.00021 0.00006 -0.00065 -0.00057 3.60100 R31 2.91678 -0.00025 -0.00060 0.00026 -0.00037 2.91642 R32 2.06661 0.00006 -0.00013 0.00016 0.00004 2.06665 R33 2.06590 0.00007 0.00007 0.00014 0.00020 2.06611 R34 2.90777 -0.00038 0.00005 -0.00093 -0.00089 2.90688 R35 2.06817 0.00001 0.00007 -0.00015 -0.00008 2.06809 R36 2.07235 0.00005 -0.00003 0.00020 0.00016 2.07252 R37 2.06913 -0.00004 0.00000 -0.00006 -0.00007 2.06906 R38 2.06333 0.00010 0.00016 -0.00005 0.00011 2.06344 R39 2.06067 0.00006 0.00003 -0.00024 -0.00021 2.06046 R40 2.06825 0.00003 -0.00004 0.00011 0.00007 2.06832 R41 2.06743 0.00001 0.00007 -0.00004 0.00003 2.06745 R42 2.06170 -0.00011 -0.00004 -0.00019 -0.00022 2.06148 R43 2.07054 -0.00004 0.00001 -0.00011 -0.00010 2.07043 R44 2.06889 0.00004 -0.00005 0.00018 0.00012 2.06901 R45 2.06946 0.00004 0.00005 0.00004 0.00009 2.06956 R46 2.05721 0.00006 -0.00008 0.00003 -0.00005 2.05715 R47 2.06971 -0.00002 -0.00005 0.00003 -0.00002 2.06969 R48 2.07167 0.00003 -0.00011 0.00018 0.00006 2.07173 R49 2.05785 -0.00005 0.00018 -0.00024 -0.00006 2.05779 R50 3.45258 -0.00014 -0.00014 -0.00029 -0.00044 3.45214 R51 3.47498 0.00013 -0.00116 0.00133 0.00017 3.47515 R52 2.87727 0.00001 0.00007 -0.00030 -0.00024 2.87703 R53 2.06629 0.00002 -0.00001 0.00009 0.00008 2.06637 R54 2.06677 0.00000 0.00008 -0.00009 -0.00001 2.06676 R55 2.06749 -0.00008 0.00006 -0.00022 -0.00017 2.06732 R56 2.06458 0.00004 0.00004 0.00009 0.00014 2.06472 A1 1.66138 0.00000 -0.00011 0.00039 0.00028 1.66165 A2 1.92899 0.00022 0.00059 0.00141 0.00199 1.93099 A3 1.99833 -0.00017 -0.00107 -0.00007 -0.00114 1.99719 A4 1.97189 -0.00010 -0.00035 0.00034 -0.00001 1.97189 A5 2.03817 0.00014 0.00044 -0.00024 0.00020 2.03837 A6 1.86215 -0.00007 0.00042 -0.00145 -0.00103 1.86112 A7 1.78913 0.00006 0.00065 0.00136 0.00201 1.79114 A8 1.98345 0.00002 -0.00043 -0.00060 -0.00101 1.98244 A9 1.92406 -0.00004 0.00025 -0.00016 0.00009 1.92416 A10 1.95191 -0.00005 0.00018 -0.00090 -0.00072 1.95119 A11 1.95474 0.00014 -0.00003 0.00034 0.00031 1.95505 A12 1.86257 -0.00011 -0.00058 -0.00002 -0.00061 1.86196 A13 2.15166 0.00004 0.00116 -0.00143 -0.00026 2.15140 A14 1.85781 0.00014 0.00022 0.00083 0.00106 1.85887 A15 2.21673 -0.00020 -0.00110 -0.00049 -0.00157 2.21516 A16 1.81280 -0.00001 0.00013 0.00054 0.00067 1.81347 A17 1.95041 0.00004 0.00044 -0.00003 0.00042 1.95083 A18 1.92473 0.00002 -0.00098 0.00104 0.00006 1.92479 A19 1.94546 0.00010 0.00041 -0.00027 0.00015 1.94561 A20 1.94712 -0.00013 -0.00032 -0.00047 -0.00079 1.94633 A21 1.88386 -0.00001 0.00027 -0.00073 -0.00047 1.88339 A22 2.21670 -0.00027 -0.00204 0.00072 -0.00130 2.21540 A23 2.05867 0.00015 0.00055 0.00027 0.00081 2.05948 A24 1.99520 0.00011 0.00141 -0.00072 0.00069 1.99588 A25 2.05017 0.00006 -0.00074 0.00041 -0.00027 2.04990 A26 1.91298 -0.00023 -0.00074 0.00057 -0.00019 1.91279 A27 1.85654 0.00026 0.00058 0.00053 0.00109 1.85763 A28 1.95021 0.00015 0.00126 -0.00180 -0.00055 1.94966 A29 1.81676 -0.00025 -0.00042 0.00037 -0.00007 1.81669 A30 1.86311 0.00001 0.00013 0.00002 0.00016 1.86327 A31 1.90957 -0.00026 0.00198 -0.00052 0.00154 1.91111 A32 1.92997 0.00001 -0.00049 -0.00029 -0.00081 1.92915 A33 1.94047 0.00003 0.00069 -0.00164 -0.00097 1.93950 A34 1.87561 0.00018 -0.00161 0.00270 0.00105 1.87666 A35 1.93061 0.00010 -0.00064 0.00035 -0.00030 1.93032 A36 1.87641 -0.00005 -0.00008 -0.00044 -0.00051 1.87591 A37 1.98934 0.00028 0.00166 0.00023 0.00195 1.99129 A38 1.95592 -0.00008 -0.00087 0.00009 -0.00087 1.95505 A39 1.83902 -0.00013 0.00021 -0.00048 -0.00027 1.83874 A40 1.97185 -0.00026 -0.00093 -0.00116 -0.00205 1.96980 A41 1.84217 0.00002 0.00054 0.00081 0.00132 1.84349 A42 1.85056 0.00018 -0.00060 0.00068 0.00008 1.85064 A43 2.15617 -0.00004 -0.00072 0.00053 -0.00014 2.15602 A44 2.06632 0.00060 0.00033 0.00057 0.00096 2.06728 A45 2.04765 -0.00057 0.00090 -0.00106 -0.00010 2.04756 A46 1.96129 -0.00011 0.00090 -0.00062 0.00030 1.96159 A47 1.95350 0.00028 -0.00152 0.00093 -0.00056 1.95294 A48 1.88419 -0.00011 -0.00026 0.00246 0.00218 1.88637 A49 1.81636 -0.00043 -0.00063 -0.00212 -0.00279 1.81357 A50 1.99184 0.00027 -0.00068 0.00157 0.00090 1.99274 A51 1.85440 0.00013 0.00219 -0.00247 -0.00029 1.85412 A52 1.92861 -0.00013 0.00034 -0.00096 -0.00056 1.92805 A53 1.92513 0.00003 0.00007 0.00063 0.00067 1.92579 A54 1.92866 -0.00010 -0.00009 -0.00097 -0.00108 1.92758 A55 1.92489 -0.00004 -0.00039 0.00031 -0.00011 1.92479 A56 1.91682 0.00015 -0.00102 0.00169 0.00065 1.91747 A57 1.83789 0.00010 0.00109 -0.00067 0.00048 1.83837 A58 1.97182 0.00003 -0.00126 0.00083 -0.00044 1.97138 A59 1.86113 -0.00011 -0.00047 0.00094 0.00047 1.86160 A60 1.91904 0.00014 0.00029 0.00014 0.00043 1.91947 A61 1.89806 0.00015 -0.00014 0.00038 0.00026 1.89831 A62 1.93054 -0.00018 0.00042 -0.00050 -0.00009 1.93045 A63 1.87962 -0.00003 0.00124 -0.00188 -0.00064 1.87898 A64 2.03384 -0.00036 -0.00188 -0.00069 -0.00252 2.03132 A65 1.86448 0.00020 0.00058 0.00076 0.00133 1.86581 A66 1.89456 0.00016 0.00059 0.00008 0.00064 1.89520 A67 1.90807 0.00012 0.00018 -0.00004 0.00013 1.90820 A68 1.91671 -0.00005 0.00014 0.00014 0.00027 1.91698 A69 1.83539 -0.00002 0.00064 -0.00020 0.00045 1.83584 A70 1.97525 0.00014 -0.00126 -0.00004 -0.00128 1.97398 A71 1.92064 -0.00010 -0.00010 -0.00012 -0.00024 1.92040 A72 1.88969 0.00000 0.00049 0.00033 0.00082 1.89051 A73 1.88212 -0.00004 0.00014 0.00047 0.00061 1.88272 A74 1.92195 -0.00005 0.00054 -0.00068 -0.00015 1.92180 A75 1.87159 0.00004 0.00025 0.00005 0.00030 1.87190 A76 1.96024 0.00005 -0.00015 0.00057 0.00042 1.96066 A77 1.95210 -0.00004 -0.00027 0.00014 -0.00014 1.95196 A78 1.90578 0.00006 0.00049 -0.00021 0.00027 1.90606 A79 1.89349 -0.00005 0.00001 -0.00047 -0.00046 1.89303 A80 1.87388 -0.00002 -0.00006 0.00011 0.00006 1.87394 A81 1.87481 0.00000 0.00000 -0.00017 -0.00017 1.87464 A82 1.98441 0.00012 0.00003 0.00054 0.00057 1.98498 A83 1.92398 -0.00012 -0.00003 -0.00060 -0.00063 1.92335 A84 1.91489 0.00009 -0.00018 0.00072 0.00053 1.91542 A85 1.88021 0.00001 0.00008 -0.00009 -0.00002 1.88020 A86 1.87484 -0.00009 0.00005 -0.00036 -0.00031 1.87452 A87 1.88214 -0.00001 0.00007 -0.00025 -0.00018 1.88196 A88 1.91590 0.00010 0.00030 0.00006 0.00037 1.91627 A89 1.98212 -0.00012 -0.00053 0.00021 -0.00032 1.98180 A90 1.93041 0.00001 -0.00006 0.00017 0.00011 1.93052 A91 1.87653 -0.00001 0.00014 -0.00043 -0.00028 1.87625 A92 1.87766 -0.00003 -0.00010 0.00014 0.00003 1.87769 A93 1.87748 0.00005 0.00027 -0.00017 0.00010 1.87757 A94 1.80640 -0.00001 0.00016 -0.00019 -0.00004 1.80636 A95 1.91994 0.00005 -0.00001 0.00093 0.00092 1.92086 A96 1.96629 -0.00006 -0.00035 -0.00022 -0.00056 1.96574 A97 1.94742 0.00004 0.00068 -0.00021 0.00046 1.94789 A98 1.95507 -0.00001 -0.00079 0.00016 -0.00063 1.95444 A99 1.86999 0.00000 0.00032 -0.00043 -0.00011 1.86988 A100 1.66402 0.00001 0.00044 0.00053 0.00106 1.66508 A101 1.72789 -0.00010 -0.00080 0.00060 -0.00004 1.72785 A102 1.86868 -0.00006 -0.00080 0.00081 0.00004 1.86873 A103 1.92620 0.00003 0.00001 0.00027 0.00027 1.92648 A104 1.87276 0.00002 -0.00031 0.00061 0.00028 1.87304 A105 1.94278 0.00007 0.00014 0.00026 0.00041 1.94319 A106 1.95060 -0.00002 0.00052 -0.00102 -0.00052 1.95007 A107 1.90150 -0.00004 0.00040 -0.00087 -0.00047 1.90103 A108 1.88586 0.00001 -0.00089 0.00080 -0.00002 1.88584 A109 1.87535 0.00008 -0.00059 0.00142 0.00081 1.87616 A110 1.91703 -0.00007 0.00072 -0.00095 -0.00025 1.91678 A111 1.94766 -0.00012 0.00071 -0.00169 -0.00099 1.94667 A112 1.93228 0.00009 0.00003 0.00058 0.00059 1.93287 A113 1.90466 0.00001 0.00000 -0.00014 -0.00013 1.90453 D1 0.87620 -0.00020 -0.00119 -0.00335 -0.00454 0.87166 D2 -1.23333 -0.00018 -0.00160 -0.00282 -0.00443 -1.23776 D3 2.95994 -0.00002 -0.00075 -0.00227 -0.00302 2.95692 D4 -1.16429 -0.00015 -0.00092 -0.00432 -0.00524 -1.16953 D5 3.00937 -0.00013 -0.00134 -0.00379 -0.00513 3.00424 D6 0.91946 0.00003 -0.00049 -0.00324 -0.00373 0.91573 D7 3.01568 -0.00010 -0.00116 -0.00343 -0.00458 3.01110 D8 0.90615 -0.00008 -0.00158 -0.00290 -0.00447 0.90168 D9 -1.18376 0.00008 -0.00072 -0.00235 -0.00307 -1.18683 D10 1.94786 -0.00003 0.00113 -0.00213 -0.00099 1.94687 D11 -0.85900 0.00007 0.00054 0.00094 0.00148 -0.85752 D12 -2.33009 0.00018 0.00163 -0.00025 0.00140 -2.32870 D13 1.14623 0.00028 0.00104 0.00283 0.00387 1.15010 D14 -0.16066 0.00011 0.00230 -0.00220 0.00011 -0.16056 D15 -2.96752 0.00021 0.00170 0.00088 0.00258 -2.96495 D16 1.03374 0.00006 0.00030 0.00138 0.00168 1.03542 D17 -1.07950 0.00006 0.00020 0.00156 0.00176 -1.07774 D18 3.13345 0.00009 0.00025 0.00179 0.00204 3.13550 D19 -0.80388 0.00000 0.00029 -0.00002 0.00027 -0.80361 D20 -2.91712 -0.00001 0.00020 0.00016 0.00035 -2.91677 D21 1.29584 0.00002 0.00024 0.00039 0.00063 1.29647 D22 -3.06669 -0.00006 -0.00037 0.00120 0.00083 -3.06586 D23 1.10325 -0.00006 -0.00047 0.00139 0.00092 1.10417 D24 -0.96698 -0.00003 -0.00042 0.00162 0.00120 -0.96578 D25 1.15733 0.00003 -0.00025 0.00215 0.00189 1.15922 D26 -0.94375 0.00006 -0.00030 0.00251 0.00220 -0.94155 D27 -3.05658 0.00007 -0.00023 0.00246 0.00223 -3.05435 D28 3.07641 0.00001 -0.00085 0.00244 0.00159 3.07800 D29 0.97533 0.00004 -0.00090 0.00280 0.00190 0.97724 D30 -1.13750 0.00005 -0.00083 0.00275 0.00193 -1.13557 D31 -0.98254 -0.00008 -0.00062 0.00146 0.00084 -0.98170 D32 -3.08362 -0.00006 -0.00066 0.00182 0.00116 -3.08247 D33 1.08673 -0.00005 -0.00059 0.00177 0.00118 1.08791 D34 -0.60071 0.00018 0.00129 0.00416 0.00545 -0.59527 D35 -2.70010 0.00006 0.00048 0.00418 0.00465 -2.69545 D36 1.48764 0.00003 0.00051 0.00442 0.00493 1.49257 D37 1.53040 0.00021 0.00127 0.00381 0.00510 1.53550 D38 -0.56899 0.00009 0.00046 0.00383 0.00430 -0.56469 D39 -2.66443 0.00006 0.00049 0.00408 0.00458 -2.65985 D40 -2.66288 0.00013 0.00063 0.00339 0.00403 -2.65885 D41 1.52091 0.00000 -0.00018 0.00341 0.00323 1.52414 D42 -0.57453 -0.00002 -0.00015 0.00366 0.00351 -0.57102 D43 1.24123 0.00026 0.00581 0.00128 0.00710 1.24834 D44 -1.00890 0.00022 0.00536 0.00295 0.00831 -1.00059 D45 -3.01697 0.00017 0.00527 0.00237 0.00764 -3.00933 D46 -0.77423 0.00021 0.00514 0.00055 0.00570 -0.76853 D47 -3.02436 0.00016 0.00469 0.00221 0.00690 -3.01746 D48 1.25075 0.00012 0.00460 0.00164 0.00624 1.25699 D49 -2.91747 0.00014 0.00546 0.00069 0.00616 -2.91131 D50 1.11558 0.00009 0.00502 0.00236 0.00737 1.12295 D51 -0.89249 0.00005 0.00492 0.00178 0.00670 -0.88579 D52 -2.62393 0.00008 -0.00046 0.00102 0.00054 -2.62339 D53 0.33707 0.00007 -0.00078 0.00282 0.00204 0.33910 D54 0.11207 0.00004 0.00066 -0.00251 -0.00187 0.11020 D55 3.07306 0.00002 0.00034 -0.00072 -0.00037 3.07269 D56 0.51480 0.00004 0.00050 0.00170 0.00220 0.51700 D57 -1.56799 -0.00002 -0.00038 0.00161 0.00124 -1.56675 D58 2.63012 -0.00002 -0.00054 0.00166 0.00111 2.63124 D59 -2.27570 0.00008 -0.00072 0.00515 0.00443 -2.27127 D60 1.92470 0.00002 -0.00159 0.00506 0.00347 1.92816 D61 -0.16038 0.00002 -0.00176 0.00511 0.00334 -0.15704 D62 0.06839 -0.00012 -0.00113 -0.00350 -0.00463 0.06376 D63 2.13219 -0.00005 -0.00072 -0.00262 -0.00334 2.12885 D64 -2.05448 -0.00003 -0.00039 -0.00321 -0.00360 -2.05808 D65 2.17113 -0.00003 -0.00030 -0.00335 -0.00365 2.16748 D66 -2.04826 0.00004 0.00011 -0.00247 -0.00236 -2.05062 D67 0.04826 0.00006 0.00044 -0.00306 -0.00262 0.04563 D68 -2.00466 -0.00007 0.00011 -0.00481 -0.00470 -2.00936 D69 0.05914 0.00000 0.00052 -0.00393 -0.00341 0.05573 D70 2.15566 0.00002 0.00085 -0.00452 -0.00367 2.15199 D71 2.07046 -0.00002 -0.00535 0.00291 -0.00240 2.06806 D72 -2.15016 0.00005 -0.00640 0.00573 -0.00065 -2.15081 D73 -0.06709 0.00001 -0.00637 0.00392 -0.00244 -0.06954 D74 -0.89613 0.00000 -0.00499 0.00109 -0.00388 -0.90001 D75 1.16643 0.00006 -0.00603 0.00390 -0.00213 1.16431 D76 -3.03368 0.00002 -0.00600 0.00209 -0.00392 -3.03760 D77 -2.22762 0.00025 0.00236 0.00044 0.00278 -2.22484 D78 1.09166 0.00030 -0.00240 0.00029 -0.00211 1.08955 D79 0.00479 0.00012 0.00184 -0.00010 0.00172 0.00651 D80 -2.95911 0.00017 -0.00292 -0.00026 -0.00317 -2.96228 D81 2.00899 0.00007 0.00234 -0.00071 0.00161 2.01060 D82 -0.95491 0.00011 -0.00242 -0.00086 -0.00327 -0.95819 D83 -0.81976 -0.00002 0.00771 0.00045 0.00816 -0.81161 D84 -3.08682 0.00017 0.00834 0.00181 0.01011 -3.07672 D85 1.19166 0.00007 0.00936 0.00124 0.01059 1.20226 D86 -2.91594 0.00001 0.00814 -0.00051 0.00763 -2.90831 D87 1.10018 0.00020 0.00876 0.00086 0.00958 1.10977 D88 -0.90451 0.00010 0.00978 0.00029 0.01007 -0.89445 D89 1.32367 -0.00009 0.00951 -0.00174 0.00779 1.33146 D90 -0.94339 0.00010 0.01013 -0.00037 0.00974 -0.93365 D91 -2.94809 0.00000 0.01115 -0.00095 0.01022 -2.93787 D92 -0.34133 -0.00031 -0.01069 -0.00004 -0.01073 -0.35206 D93 -2.37788 0.00013 -0.00947 0.00243 -0.00702 -2.38491 D94 1.87049 -0.00013 -0.01112 0.00341 -0.00770 1.86280 D95 1.91776 -0.00040 -0.01127 -0.00079 -0.01208 1.90568 D96 -0.11879 0.00003 -0.01005 0.00169 -0.00837 -0.12717 D97 -2.15360 -0.00022 -0.01170 0.00266 -0.00905 -2.16265 D98 -2.35091 -0.00031 -0.01214 -0.00008 -0.01223 -2.36314 D99 1.89573 0.00013 -0.01092 0.00240 -0.00853 1.88720 D100 -0.13908 -0.00013 -0.01257 0.00337 -0.00920 -0.14828 D101 1.46881 -0.00005 0.00539 -0.00211 0.00330 1.47211 D102 -0.66416 0.00007 0.00560 -0.00229 0.00336 -0.66081 D103 -2.68921 -0.00002 0.00428 -0.00127 0.00302 -2.68619 D104 -0.80725 -0.00014 0.00466 -0.00147 0.00317 -0.80408 D105 -2.94023 -0.00003 0.00488 -0.00165 0.00323 -2.93700 D106 1.31791 -0.00011 0.00355 -0.00063 0.00289 1.32080 D107 -2.81674 -0.00014 0.00485 -0.00225 0.00259 -2.81416 D108 1.33346 -0.00003 0.00507 -0.00243 0.00265 1.33611 D109 -0.69158 -0.00011 0.00374 -0.00141 0.00231 -0.68927 D110 2.26566 -0.00013 -0.00074 -0.00076 -0.00148 2.26418 D111 -1.90048 -0.00012 -0.00249 -0.00132 -0.00376 -1.90424 D112 0.11294 -0.00010 -0.00059 -0.00481 -0.00538 0.10756 D113 -1.05186 -0.00006 0.00391 -0.00045 0.00346 -1.04840 D114 1.06518 -0.00006 0.00216 -0.00101 0.00117 1.06636 D115 3.07861 -0.00003 0.00407 -0.00451 -0.00044 3.07817 D116 0.84183 0.00013 0.00980 -0.00024 0.00958 0.85141 D117 -1.29631 0.00006 0.01038 -0.00032 0.01007 -1.28624 D118 3.01580 -0.00008 0.00908 -0.00050 0.00859 3.02439 D119 -1.28040 0.00038 0.00994 0.00134 0.01127 -1.26914 D120 2.86465 0.00032 0.01052 0.00126 0.01175 2.87641 D121 0.89357 0.00018 0.00921 0.00108 0.01027 0.90385 D122 2.89455 0.00023 0.01000 0.00173 0.01174 2.90629 D123 0.75642 0.00016 0.01058 0.00165 0.01222 0.76864 D124 -1.21466 0.00002 0.00928 0.00147 0.01074 -1.20392 D125 -1.06440 0.00007 -0.00001 -0.00292 -0.00293 -1.06734 D126 3.08482 0.00013 0.00030 -0.00284 -0.00254 3.08229 D127 1.01216 0.00012 0.00015 -0.00257 -0.00242 1.00974 D128 1.12949 0.00003 0.00048 -0.00068 -0.00017 1.12932 D129 -1.00446 0.00009 0.00079 -0.00059 0.00022 -1.00424 D130 -3.07713 0.00007 0.00064 -0.00032 0.00034 -3.07679 D131 3.12053 -0.00028 0.00072 -0.00396 -0.00327 3.11726 D132 0.98657 -0.00021 0.00103 -0.00388 -0.00287 0.98370 D133 -1.08609 -0.00023 0.00088 -0.00361 -0.00275 -1.08885 D134 1.10317 0.00019 0.00270 0.00082 0.00355 1.10673 D135 -0.98095 0.00007 0.00391 -0.00075 0.00318 -0.97777 D136 -3.01397 0.00009 0.00255 0.00088 0.00344 -3.01052 D137 -3.04690 0.00012 0.00275 0.00119 0.00394 -3.04295 D138 1.15216 -0.00001 0.00396 -0.00038 0.00357 1.15573 D139 -0.88085 0.00002 0.00260 0.00125 0.00384 -0.87702 D140 -1.02896 0.00031 0.00326 0.00155 0.00484 -1.02412 D141 -3.11309 0.00018 0.00448 -0.00002 0.00447 -3.10862 D142 1.13709 0.00020 0.00311 0.00161 0.00473 1.14182 D143 -2.62826 0.00000 0.00713 -0.00296 0.00418 -2.62408 D144 1.51976 0.00017 0.00692 -0.00240 0.00450 1.52427 D145 -0.54718 -0.00004 0.00770 -0.00418 0.00352 -0.54366 D146 2.22615 0.00004 -0.00983 0.00651 -0.00335 2.22280 D147 -1.92493 -0.00009 -0.01014 0.00580 -0.00433 -1.92926 D148 0.14742 0.00000 -0.01050 0.00666 -0.00386 0.14356 D149 -0.39009 0.00010 -0.00282 0.00071 -0.00211 -0.39220 D150 1.71689 0.00008 -0.00356 0.00120 -0.00237 1.71452 D151 -2.52583 0.00007 -0.00303 0.00138 -0.00167 -2.52750 D152 1.67260 0.00008 -0.00427 0.00265 -0.00162 1.67099 D153 -2.50360 0.00006 -0.00501 0.00313 -0.00188 -2.50548 D154 -0.46313 0.00005 -0.00449 0.00331 -0.00117 -0.46431 D155 -2.54982 0.00003 -0.00259 0.00029 -0.00229 -2.55211 D156 -0.44283 0.00001 -0.00333 0.00078 -0.00255 -0.44538 D157 1.59763 0.00000 -0.00280 0.00096 -0.00184 1.59579 D158 -0.58261 -0.00012 -0.00255 -0.00098 -0.00356 -0.58616 D159 -2.71130 -0.00005 -0.00171 -0.00113 -0.00286 -2.71416 D160 1.53505 -0.00005 -0.00239 -0.00109 -0.00349 1.53156 D161 1.53263 -0.00002 -0.00298 -0.00050 -0.00348 1.52915 D162 -0.59607 0.00004 -0.00214 -0.00064 -0.00278 -0.59885 D163 -2.63290 0.00004 -0.00282 -0.00060 -0.00341 -2.63631 D164 -2.74525 -0.00001 -0.00203 -0.00068 -0.00272 -2.74797 D165 1.40924 0.00005 -0.00119 -0.00083 -0.00202 1.40722 D166 -0.62760 0.00005 -0.00187 -0.00078 -0.00265 -0.63025 D167 0.87766 0.00000 -0.00195 -0.00022 -0.00214 0.87552 D168 -1.23942 -0.00006 -0.00163 -0.00121 -0.00282 -1.24224 D169 2.97416 -0.00005 -0.00193 -0.00067 -0.00258 2.97158 D170 0.41764 0.00002 0.01013 -0.00739 0.00273 0.42037 D171 2.52150 -0.00007 0.01015 -0.00816 0.00199 2.52350 D172 -1.69185 -0.00006 0.01021 -0.00802 0.00217 -1.68968 D173 -0.85340 -0.00002 -0.00594 0.00564 -0.00032 -0.85372 D174 -2.91144 -0.00005 -0.00508 0.00439 -0.00072 -2.91216 D175 1.24656 -0.00003 -0.00560 0.00533 -0.00028 1.24628 D176 1.25317 0.00003 -0.00636 0.00665 0.00029 1.25346 D177 -0.80487 0.00000 -0.00550 0.00539 -0.00011 -0.80498 D178 -2.93005 0.00001 -0.00602 0.00633 0.00032 -2.92973 D179 -2.89941 0.00000 -0.00537 0.00498 -0.00039 -2.89980 D180 1.32574 -0.00003 -0.00451 0.00372 -0.00079 1.32495 D181 -0.79944 -0.00001 -0.00503 0.00467 -0.00036 -0.79980 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.044017 0.001800 NO RMS Displacement 0.009798 0.001200 NO Predicted change in Energy=-3.663666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.744832 -0.568567 0.658242 2 6 0 -3.734788 0.657452 -0.329224 3 6 0 -2.531168 -1.254916 0.039102 4 6 0 -3.649913 -0.026690 -1.718048 5 6 0 -1.352112 -1.371137 0.666919 6 6 0 -2.541635 1.642263 -0.092692 7 6 0 0.004968 -1.432409 0.031528 8 6 0 0.863010 -0.217890 0.515102 9 6 0 -1.130377 1.160804 -0.495651 10 6 0 0.093763 1.189339 0.463737 11 6 0 2.259802 -0.172108 -0.184066 12 6 0 2.156485 0.532663 -1.544749 13 6 0 0.997091 2.326606 -0.113513 14 6 0 1.736440 2.012902 -1.425453 15 8 0 -0.914613 0.906920 -1.675942 16 1 0 -4.654455 1.244003 -0.215376 17 1 0 -1.336260 -1.258182 1.749255 18 1 0 0.528818 -2.346720 0.331544 19 1 0 -0.070404 -1.440000 -1.056636 20 1 0 1.061260 -0.406746 1.573989 21 6 0 -0.246339 1.600984 1.907776 22 1 0 1.395713 -0.003758 -2.118763 23 1 0 3.103186 0.443605 -2.084390 24 1 0 1.726792 2.578101 0.662350 25 1 0 0.386531 3.229244 -0.237106 26 1 0 2.619268 2.658530 -1.476291 27 1 0 1.104588 2.260353 -2.280924 28 6 0 -5.049676 -1.387590 0.498385 29 1 0 -5.199512 -1.782830 -0.507286 30 1 0 -5.918319 -0.767458 0.745960 31 1 0 -5.038600 -2.239067 1.186576 32 6 0 -3.643312 -0.190374 2.138348 33 1 0 -4.545085 0.349656 2.445843 34 1 0 -2.788196 0.443031 2.367745 35 1 0 -3.566605 -1.087957 2.761237 36 6 0 -2.774294 -1.291914 -1.459839 37 1 0 -2.565592 2.005163 0.933868 38 1 0 -2.722473 2.509748 -0.739074 39 1 0 -3.304357 -2.212119 -1.732163 40 1 0 -1.849772 -1.272042 -2.034858 41 1 0 -3.197005 0.626586 -2.463488 42 1 0 -4.649231 -0.295702 -2.069590 43 16 0 2.934929 -1.900401 -0.399633 44 16 0 3.526303 0.729730 0.917678 45 6 0 4.692492 -1.411854 -0.302314 46 6 0 4.848130 -0.548551 0.942018 47 1 0 4.986816 -0.867300 -1.203715 48 1 0 5.282392 -2.330295 -0.234332 49 1 0 5.809795 -0.027106 0.951303 50 1 0 4.760861 -1.154606 1.846926 51 1 0 -0.899944 0.880938 2.400920 52 1 0 -0.721947 2.585886 1.949103 53 1 0 0.676526 1.658337 2.492562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5034841 0.1480700 0.1406179 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2533.4206400985 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2533.3396563491 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.42D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003962 0.000351 0.000001 Ang= 0.46 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2980. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2457 11. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2849 2380. Error on total polarization charges = 0.01172 SCF Done: E(RB3LYP) = -1651.88156867 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021981 -0.000041696 0.000040269 2 6 -0.000043504 -0.000046664 -0.000122114 3 6 0.000028373 0.000103903 -0.000057712 4 6 -0.000048575 -0.000117987 0.000079968 5 6 0.000026487 0.000020426 -0.000004298 6 6 0.000110492 0.000073687 -0.000068112 7 6 0.000112816 -0.000014990 0.000021669 8 6 0.000000635 -0.000166276 0.000119800 9 6 -0.000352706 -0.000133258 0.000109040 10 6 0.000034659 -0.000003465 0.000027258 11 6 -0.000038510 0.000126024 -0.000072577 12 6 0.000079811 0.000041209 0.000065025 13 6 0.000011609 0.000148313 -0.000076217 14 6 -0.000033638 0.000049173 -0.000013530 15 8 0.000095940 0.000025159 -0.000055654 16 1 -0.000027360 0.000013138 -0.000010811 17 1 0.000028148 0.000002738 -0.000016871 18 1 0.000082412 0.000011616 -0.000017077 19 1 -0.000020628 0.000091307 0.000039082 20 1 0.000052602 -0.000005344 0.000034748 21 6 -0.000196326 -0.000090033 0.000003682 22 1 0.000012247 -0.000032576 -0.000050951 23 1 -0.000013012 0.000045535 -0.000025512 24 1 -0.000004410 0.000026462 -0.000021892 25 1 0.000012919 -0.000024531 -0.000004442 26 1 -0.000015140 0.000014425 0.000000118 27 1 -0.000016351 0.000014135 0.000002672 28 6 0.000008941 0.000053445 0.000006154 29 1 -0.000022761 0.000098723 0.000034295 30 1 0.000003007 -0.000003469 -0.000007399 31 1 -0.000004028 0.000019661 -0.000005435 32 6 0.000049275 -0.000038538 -0.000048841 33 1 0.000005103 -0.000017785 -0.000024307 34 1 -0.000009383 -0.000012292 -0.000051205 35 1 0.000005610 0.000013673 0.000002589 36 6 0.000025542 -0.000059476 -0.000035457 37 1 0.000062347 0.000011027 -0.000042850 38 1 0.000017788 -0.000009761 -0.000031812 39 1 0.000018503 -0.000011894 0.000007470 40 1 0.000007825 0.000033117 -0.000027310 41 1 0.000003406 -0.000048074 0.000001911 42 1 -0.000040092 -0.000092632 0.000002464 43 16 -0.000004130 0.000016015 -0.000024016 44 16 0.000086572 -0.000052090 0.000129079 45 6 0.000034719 -0.000002229 0.000174089 46 6 -0.000015866 -0.000009883 -0.000080589 47 1 0.000007866 0.000031008 0.000002450 48 1 -0.000018717 0.000007165 0.000011118 49 1 -0.000010651 0.000022498 0.000021445 50 1 0.000027344 0.000004079 0.000019579 51 1 -0.000047150 -0.000101462 0.000007417 52 1 -0.000029571 0.000013117 0.000046232 53 1 -0.000018507 0.000005629 -0.000012634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352706 RMS 0.000061110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351398 RMS 0.000059572 Search for a local minimum. Step number 11 out of a maximum of 318 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 4 3 6 5 7 8 9 10 11 DE= -2.06D-05 DEPred=-3.66D-05 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 3.0000D-01 1.9982D-01 Trust test= 5.62D-01 RLast= 6.66D-02 DXMaxT set to 2.00D-01 ITU= 1 1 1 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00233 0.00288 0.00313 0.00375 Eigenvalues --- 0.00430 0.00469 0.00684 0.00942 0.01006 Eigenvalues --- 0.01108 0.01222 0.01525 0.01840 0.01886 Eigenvalues --- 0.02247 0.02536 0.02778 0.02908 0.03381 Eigenvalues --- 0.03466 0.03517 0.03795 0.03822 0.04101 Eigenvalues --- 0.04210 0.04365 0.04425 0.04589 0.04739 Eigenvalues --- 0.04758 0.04883 0.04895 0.05021 0.05109 Eigenvalues --- 0.05177 0.05209 0.05223 0.05428 0.05521 Eigenvalues --- 0.05581 0.05595 0.05602 0.05691 0.05731 Eigenvalues --- 0.05826 0.05866 0.06044 0.06283 0.06416 Eigenvalues --- 0.06878 0.06972 0.07421 0.07634 0.07930 Eigenvalues --- 0.08014 0.08102 0.08331 0.08430 0.08649 Eigenvalues --- 0.08842 0.08979 0.09101 0.09461 0.09916 Eigenvalues --- 0.09963 0.10148 0.10316 0.10560 0.10932 Eigenvalues --- 0.11023 0.11415 0.11819 0.11904 0.12300 Eigenvalues --- 0.12644 0.14266 0.15571 0.15874 0.15899 Eigenvalues --- 0.15973 0.15997 0.16000 0.16000 0.16016 Eigenvalues --- 0.16038 0.16132 0.16481 0.16812 0.18060 Eigenvalues --- 0.19310 0.19712 0.20032 0.20310 0.20575 Eigenvalues --- 0.20949 0.21416 0.22590 0.23966 0.24301 Eigenvalues --- 0.24531 0.25173 0.25247 0.25557 0.25880 Eigenvalues --- 0.26068 0.26922 0.27302 0.27557 0.27685 Eigenvalues --- 0.27826 0.28322 0.28748 0.28893 0.29201 Eigenvalues --- 0.29376 0.29703 0.30184 0.30750 0.32378 Eigenvalues --- 0.32721 0.33376 0.33704 0.33750 0.33782 Eigenvalues --- 0.33845 0.33919 0.33943 0.33967 0.33980 Eigenvalues --- 0.34018 0.34040 0.34060 0.34062 0.34077 Eigenvalues --- 0.34093 0.34129 0.34141 0.34188 0.34211 Eigenvalues --- 0.34243 0.34343 0.34349 0.34431 0.34543 Eigenvalues --- 0.34617 0.34972 0.35093 0.35234 0.35786 Eigenvalues --- 0.37866 0.54047 0.87415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.00555740D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.64854 0.17474 0.11129 0.02307 0.04237 Iteration 1 RMS(Cart)= 0.00260330 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97493 -0.00017 -0.00009 -0.00026 -0.00036 2.97457 R2 2.88292 -0.00005 0.00002 0.00010 0.00012 2.88305 R3 2.92692 -0.00008 -0.00007 -0.00009 -0.00016 2.92676 R4 2.89323 0.00011 0.00008 0.00022 0.00030 2.89352 R5 2.93004 -0.00004 -0.00031 0.00016 -0.00015 2.92989 R6 2.95754 0.00001 0.00010 0.00005 0.00015 2.95768 R7 2.07250 -0.00003 0.00002 -0.00010 -0.00007 2.07242 R8 2.53381 -0.00010 0.00001 -0.00015 -0.00013 2.53368 R9 2.87046 -0.00008 -0.00011 0.00010 -0.00001 2.87045 R10 2.94832 -0.00002 -0.00003 -0.00017 -0.00020 2.94812 R11 2.05935 -0.00003 -0.00007 0.00008 0.00001 2.05936 R12 2.06542 0.00005 0.00006 0.00002 0.00008 2.06550 R13 2.83405 -0.00006 -0.00037 0.00030 -0.00008 2.83397 R14 2.05664 0.00002 0.00012 -0.00011 0.00000 2.05665 R15 2.91889 -0.00003 0.00017 -0.00042 -0.00025 2.91864 R16 2.05806 0.00005 -0.00002 0.00015 0.00013 2.05819 R17 2.07271 -0.00001 -0.00008 0.00009 0.00001 2.07272 R18 2.95495 -0.00023 -0.00055 -0.00009 -0.00064 2.95432 R19 2.07043 -0.00005 0.00004 -0.00015 -0.00012 2.07031 R20 2.06131 0.00009 0.00012 0.00008 0.00020 2.06151 R21 3.03222 -0.00028 -0.00107 0.00017 -0.00089 3.03133 R22 2.95303 0.00005 -0.00002 0.00017 0.00016 2.95319 R23 2.06682 -0.00001 -0.00003 0.00005 0.00003 2.06685 R24 2.93958 -0.00008 -0.00021 0.00007 -0.00014 2.93944 R25 2.31759 -0.00005 -0.00001 0.00010 0.00009 2.31768 R26 2.95342 0.00023 0.00019 0.00034 0.00053 2.95394 R27 2.90942 -0.00005 -0.00021 0.00024 0.00003 2.90945 R28 2.90234 -0.00003 -0.00014 0.00014 -0.00001 2.90233 R29 3.52993 -0.00005 0.00069 -0.00096 -0.00027 3.52965 R30 3.60100 -0.00007 0.00019 -0.00063 -0.00043 3.60057 R31 2.91642 -0.00011 -0.00009 -0.00019 -0.00029 2.91613 R32 2.06665 -0.00004 -0.00004 -0.00003 -0.00007 2.06658 R33 2.06611 0.00006 -0.00005 0.00022 0.00017 2.06628 R34 2.90688 0.00006 0.00031 -0.00025 0.00006 2.90694 R35 2.06809 0.00002 0.00006 -0.00002 0.00004 2.06812 R36 2.07252 0.00000 -0.00007 0.00012 0.00005 2.07257 R37 2.06906 0.00000 0.00003 -0.00002 0.00001 2.06907 R38 2.06344 0.00000 0.00002 0.00001 0.00003 2.06347 R39 2.06046 0.00011 0.00010 0.00003 0.00013 2.06059 R40 2.06832 0.00000 -0.00004 0.00004 0.00001 2.06833 R41 2.06745 0.00001 0.00002 0.00002 0.00004 2.06749 R42 2.06148 0.00009 0.00007 0.00007 0.00014 2.06163 R43 2.07043 0.00000 0.00004 -0.00006 -0.00001 2.07042 R44 2.06901 -0.00002 -0.00006 0.00006 -0.00001 2.06900 R45 2.06956 0.00001 -0.00002 0.00006 0.00004 2.06960 R46 2.05715 0.00002 -0.00001 0.00000 0.00000 2.05715 R47 2.06969 -0.00002 -0.00001 -0.00004 -0.00005 2.06964 R48 2.07173 -0.00001 -0.00007 0.00005 -0.00002 2.07171 R49 2.05779 0.00004 0.00009 0.00000 0.00010 2.05789 R50 3.45214 -0.00008 0.00009 -0.00052 -0.00043 3.45171 R51 3.47515 0.00002 -0.00047 0.00046 -0.00002 3.47514 R52 2.87703 0.00006 0.00011 -0.00008 0.00003 2.87706 R53 2.06637 0.00001 -0.00004 0.00008 0.00004 2.06641 R54 2.06676 0.00002 0.00003 0.00000 0.00003 2.06679 R55 2.06732 -0.00001 0.00008 -0.00013 -0.00005 2.06727 R56 2.06472 0.00000 -0.00004 0.00007 0.00003 2.06475 A1 1.66165 0.00004 -0.00014 -0.00003 -0.00016 1.66149 A2 1.93099 -0.00012 -0.00054 -0.00016 -0.00070 1.93028 A3 1.99719 0.00001 0.00001 0.00031 0.00033 1.99752 A4 1.97189 -0.00003 -0.00012 -0.00053 -0.00065 1.97123 A5 2.03837 -0.00005 0.00011 0.00045 0.00056 2.03893 A6 1.86112 0.00013 0.00053 -0.00006 0.00047 1.86159 A7 1.79114 -0.00004 -0.00046 -0.00045 -0.00091 1.79023 A8 1.98244 -0.00003 0.00024 0.00057 0.00080 1.98324 A9 1.92416 0.00000 0.00003 0.00003 0.00006 1.92421 A10 1.95119 0.00008 0.00029 -0.00010 0.00020 1.95139 A11 1.95505 -0.00004 -0.00013 -0.00019 -0.00032 1.95473 A12 1.86196 0.00003 0.00003 0.00013 0.00015 1.86212 A13 2.15140 -0.00009 0.00052 -0.00035 0.00018 2.15157 A14 1.85887 -0.00004 -0.00030 0.00037 0.00007 1.85894 A15 2.21516 0.00015 0.00012 -0.00002 0.00010 2.21526 A16 1.81347 -0.00001 -0.00018 -0.00008 -0.00026 1.81321 A17 1.95083 -0.00001 -0.00001 0.00004 0.00003 1.95086 A18 1.92479 0.00000 -0.00036 0.00051 0.00015 1.92495 A19 1.94561 -0.00002 0.00008 0.00005 0.00014 1.94574 A20 1.94633 0.00002 0.00018 -0.00042 -0.00025 1.94609 A21 1.88339 0.00002 0.00026 -0.00009 0.00017 1.88356 A22 2.21540 0.00014 -0.00031 0.00030 -0.00001 2.21538 A23 2.05948 -0.00007 -0.00005 0.00011 0.00006 2.05953 A24 1.99588 -0.00007 0.00026 -0.00031 -0.00006 1.99583 A25 2.04990 -0.00008 -0.00015 -0.00002 -0.00015 2.04975 A26 1.91279 0.00001 -0.00019 0.00034 0.00014 1.91293 A27 1.85763 0.00010 -0.00021 0.00078 0.00056 1.85819 A28 1.94966 0.00001 0.00067 -0.00101 -0.00035 1.94932 A29 1.81669 0.00000 -0.00013 0.00023 0.00009 1.81678 A30 1.86327 -0.00003 -0.00003 -0.00024 -0.00027 1.86300 A31 1.91111 -0.00015 0.00007 -0.00080 -0.00070 1.91041 A32 1.92915 0.00001 0.00011 -0.00039 -0.00028 1.92887 A33 1.93950 0.00012 0.00063 -0.00005 0.00057 1.94007 A34 1.87666 -0.00001 -0.00090 0.00093 0.00002 1.87668 A35 1.93032 0.00004 -0.00013 0.00030 0.00017 1.93049 A36 1.87591 0.00000 0.00017 0.00006 0.00023 1.87614 A37 1.99129 -0.00002 -0.00008 -0.00044 -0.00050 1.99078 A38 1.95505 0.00004 -0.00002 0.00105 0.00100 1.95605 A39 1.83874 0.00000 0.00011 -0.00029 -0.00017 1.83857 A40 1.96980 0.00000 0.00035 -0.00059 -0.00022 1.96958 A41 1.84349 -0.00002 -0.00026 0.00010 -0.00017 1.84333 A42 1.85064 0.00000 -0.00015 0.00017 0.00002 1.85066 A43 2.15602 -0.00035 -0.00023 -0.00112 -0.00134 2.15469 A44 2.06728 0.00021 -0.00017 0.00064 0.00049 2.06777 A45 2.04756 0.00013 0.00035 -0.00005 0.00033 2.04789 A46 1.96159 0.00010 0.00023 -0.00040 -0.00016 1.96143 A47 1.95294 -0.00009 -0.00035 0.00017 -0.00018 1.95276 A48 1.88637 -0.00008 -0.00091 0.00029 -0.00062 1.88575 A49 1.81357 0.00004 0.00072 0.00000 0.00071 1.81428 A50 1.99274 -0.00013 -0.00055 -0.00021 -0.00076 1.99198 A51 1.85412 0.00016 0.00096 0.00018 0.00114 1.85525 A52 1.92805 0.00012 0.00028 -0.00007 0.00023 1.92828 A53 1.92579 -0.00005 -0.00022 0.00067 0.00044 1.92623 A54 1.92758 -0.00009 0.00033 -0.00111 -0.00079 1.92679 A55 1.92479 -0.00005 -0.00005 0.00006 0.00000 1.92478 A56 1.91747 -0.00003 -0.00059 0.00035 -0.00025 1.91722 A57 1.83837 0.00009 0.00024 0.00011 0.00037 1.83873 A58 1.97138 -0.00005 -0.00033 0.00006 -0.00027 1.97111 A59 1.86160 -0.00004 -0.00030 0.00023 -0.00007 1.86153 A60 1.91947 0.00003 0.00000 0.00020 0.00020 1.91968 A61 1.89831 0.00006 -0.00015 0.00032 0.00018 1.89849 A62 1.93045 0.00000 0.00016 -0.00014 0.00001 1.93046 A63 1.87898 0.00000 0.00066 -0.00070 -0.00004 1.87894 A64 2.03132 0.00009 0.00019 -0.00048 -0.00027 2.03105 A65 1.86581 0.00000 -0.00022 0.00053 0.00031 1.86613 A66 1.89520 -0.00005 -0.00002 0.00020 0.00018 1.89538 A67 1.90820 -0.00007 0.00003 -0.00038 -0.00036 1.90784 A68 1.91698 0.00001 -0.00008 0.00023 0.00014 1.91712 A69 1.83584 0.00001 0.00008 -0.00006 0.00002 1.83586 A70 1.97398 -0.00006 -0.00003 -0.00017 -0.00020 1.97378 A71 1.92040 -0.00001 0.00007 -0.00034 -0.00027 1.92013 A72 1.89051 0.00001 -0.00013 0.00024 0.00012 1.89063 A73 1.88272 0.00002 -0.00014 0.00031 0.00017 1.88289 A74 1.92180 0.00005 0.00024 -0.00005 0.00019 1.92200 A75 1.87190 -0.00001 -0.00002 0.00001 -0.00001 1.87189 A76 1.96066 0.00002 -0.00022 0.00034 0.00012 1.96078 A77 1.95196 -0.00007 -0.00005 -0.00029 -0.00034 1.95162 A78 1.90606 0.00000 0.00009 0.00011 0.00020 1.90626 A79 1.89303 0.00001 0.00017 -0.00030 -0.00013 1.89291 A80 1.87394 0.00000 -0.00006 0.00006 0.00000 1.87394 A81 1.87464 0.00004 0.00007 0.00009 0.00016 1.87480 A82 1.98498 -0.00010 -0.00019 -0.00020 -0.00039 1.98459 A83 1.92335 0.00001 0.00023 -0.00032 -0.00009 1.92327 A84 1.91542 0.00002 -0.00026 0.00055 0.00029 1.91571 A85 1.88020 0.00003 0.00002 -0.00003 -0.00001 1.88019 A86 1.87452 0.00004 0.00012 -0.00005 0.00007 1.87459 A87 1.88196 0.00001 0.00009 0.00006 0.00015 1.88211 A88 1.91627 0.00003 -0.00002 0.00029 0.00027 1.91654 A89 1.98180 0.00003 -0.00006 0.00017 0.00011 1.98192 A90 1.93052 -0.00002 -0.00006 -0.00006 -0.00012 1.93040 A91 1.87625 -0.00001 0.00014 -0.00021 -0.00007 1.87618 A92 1.87769 -0.00001 -0.00005 -0.00001 -0.00006 1.87764 A93 1.87757 -0.00002 0.00005 -0.00021 -0.00015 1.87742 A94 1.80636 0.00000 0.00006 -0.00005 0.00001 1.80637 A95 1.92086 -0.00001 -0.00035 0.00019 -0.00016 1.92070 A96 1.96574 0.00001 0.00009 0.00019 0.00028 1.96601 A97 1.94789 -0.00002 0.00007 -0.00043 -0.00036 1.94753 A98 1.95444 0.00002 -0.00005 0.00016 0.00011 1.95455 A99 1.86988 0.00001 0.00016 -0.00007 0.00010 1.86998 A100 1.66508 -0.00006 -0.00027 0.00010 -0.00014 1.66494 A101 1.72785 -0.00006 -0.00028 -0.00005 -0.00028 1.72757 A102 1.86873 0.00003 -0.00026 0.00019 -0.00006 1.86866 A103 1.92648 0.00002 -0.00012 0.00030 0.00018 1.92666 A104 1.87304 -0.00004 -0.00021 0.00017 -0.00004 1.87300 A105 1.94319 -0.00001 -0.00010 0.00026 0.00016 1.94335 A106 1.95007 0.00000 0.00037 -0.00050 -0.00014 1.94993 A107 1.90103 0.00000 0.00030 -0.00041 -0.00010 1.90093 A108 1.88584 -0.00002 -0.00027 0.00011 -0.00014 1.88570 A109 1.87616 0.00000 -0.00050 0.00075 0.00024 1.87640 A110 1.91678 -0.00001 0.00031 -0.00049 -0.00019 1.91659 A111 1.94667 -0.00001 0.00061 -0.00088 -0.00028 1.94639 A112 1.93287 0.00003 -0.00019 0.00054 0.00034 1.93321 A113 1.90453 0.00000 0.00004 -0.00003 0.00002 1.90455 D1 0.87166 0.00007 0.00115 0.00078 0.00193 0.87358 D2 -1.23776 0.00002 0.00097 0.00089 0.00185 -1.23591 D3 2.95692 0.00000 0.00075 0.00032 0.00107 2.95799 D4 -1.16953 0.00012 0.00151 0.00143 0.00293 -1.16659 D5 3.00424 0.00007 0.00133 0.00154 0.00286 3.00710 D6 0.91573 0.00005 0.00111 0.00097 0.00208 0.91781 D7 3.01110 0.00004 0.00121 0.00140 0.00261 3.01371 D8 0.90168 -0.00001 0.00102 0.00151 0.00254 0.90422 D9 -1.18683 -0.00003 0.00081 0.00095 0.00176 -1.18507 D10 1.94687 0.00001 0.00061 0.00072 0.00133 1.94821 D11 -0.85752 -0.00005 -0.00036 0.00071 0.00035 -0.85716 D12 -2.32870 -0.00011 -0.00011 0.00037 0.00026 -2.32843 D13 1.15010 -0.00017 -0.00107 0.00036 -0.00071 1.14938 D14 -0.16056 0.00000 0.00063 0.00019 0.00082 -0.15973 D15 -2.96495 -0.00006 -0.00033 0.00018 -0.00016 -2.96510 D16 1.03542 -0.00003 -0.00049 -0.00163 -0.00212 1.03330 D17 -1.07774 -0.00001 -0.00056 -0.00122 -0.00177 -1.07951 D18 3.13550 -0.00003 -0.00065 -0.00143 -0.00208 3.13341 D19 -0.80361 0.00000 0.00003 -0.00124 -0.00121 -0.80482 D20 -2.91677 0.00002 -0.00004 -0.00083 -0.00087 -2.91763 D21 1.29647 0.00000 -0.00013 -0.00104 -0.00117 1.29529 D22 -3.06586 -0.00001 -0.00045 -0.00138 -0.00184 -3.06770 D23 1.10417 0.00001 -0.00052 -0.00097 -0.00149 1.10267 D24 -0.96578 -0.00001 -0.00061 -0.00119 -0.00180 -0.96759 D25 1.15922 -0.00002 -0.00074 -0.00069 -0.00143 1.15779 D26 -0.94155 -0.00004 -0.00087 -0.00074 -0.00161 -0.94315 D27 -3.05435 -0.00003 -0.00085 -0.00055 -0.00140 -3.05576 D28 3.07800 0.00000 -0.00083 -0.00021 -0.00104 3.07696 D29 0.97724 -0.00002 -0.00096 -0.00026 -0.00122 0.97602 D30 -1.13557 0.00000 -0.00094 -0.00007 -0.00102 -1.13659 D31 -0.98170 0.00003 -0.00045 -0.00064 -0.00109 -0.98279 D32 -3.08247 0.00001 -0.00058 -0.00069 -0.00127 -3.08374 D33 1.08791 0.00002 -0.00056 -0.00050 -0.00107 1.08684 D34 -0.59527 -0.00006 -0.00139 -0.00215 -0.00354 -0.59880 D35 -2.69545 -0.00002 -0.00138 -0.00218 -0.00356 -2.69901 D36 1.49257 -0.00004 -0.00146 -0.00244 -0.00390 1.48867 D37 1.53550 -0.00009 -0.00124 -0.00180 -0.00303 1.53246 D38 -0.56469 -0.00005 -0.00123 -0.00183 -0.00306 -0.56775 D39 -2.65985 -0.00007 -0.00131 -0.00209 -0.00339 -2.66325 D40 -2.65885 -0.00002 -0.00109 -0.00183 -0.00292 -2.66178 D41 1.52414 0.00001 -0.00108 -0.00187 -0.00295 1.52120 D42 -0.57102 0.00000 -0.00116 -0.00212 -0.00328 -0.57430 D43 1.24834 -0.00002 -0.00031 -0.00268 -0.00299 1.24535 D44 -1.00059 0.00002 -0.00096 -0.00155 -0.00250 -1.00309 D45 -3.00933 0.00000 -0.00072 -0.00184 -0.00256 -3.01189 D46 -0.76853 0.00000 -0.00008 -0.00241 -0.00249 -0.77102 D47 -3.01746 0.00004 -0.00072 -0.00128 -0.00200 -3.01946 D48 1.25699 0.00002 -0.00048 -0.00158 -0.00206 1.25493 D49 -2.91131 -0.00002 -0.00011 -0.00220 -0.00231 -2.91362 D50 1.12295 0.00002 -0.00075 -0.00107 -0.00182 1.12112 D51 -0.88579 0.00000 -0.00052 -0.00136 -0.00188 -0.88767 D52 -2.62339 -0.00002 -0.00032 -0.00044 -0.00077 -2.62416 D53 0.33910 -0.00003 -0.00106 0.00020 -0.00086 0.33824 D54 0.11020 -0.00001 0.00079 -0.00037 0.00041 0.11061 D55 3.07269 -0.00001 0.00006 0.00026 0.00032 3.07302 D56 0.51700 -0.00003 -0.00053 -0.00212 -0.00265 0.51435 D57 -1.56675 0.00000 -0.00047 -0.00169 -0.00216 -1.56891 D58 2.63124 -0.00001 -0.00050 -0.00186 -0.00236 2.62888 D59 -2.27127 -0.00003 -0.00164 -0.00205 -0.00369 -2.27496 D60 1.92816 0.00001 -0.00159 -0.00162 -0.00320 1.92496 D61 -0.15704 0.00000 -0.00161 -0.00179 -0.00340 -0.16044 D62 0.06376 0.00004 0.00114 0.00253 0.00367 0.06744 D63 2.12885 0.00001 0.00080 0.00252 0.00332 2.13217 D64 -2.05808 0.00002 0.00102 0.00225 0.00328 -2.05480 D65 2.16748 0.00001 0.00107 0.00255 0.00362 2.17110 D66 -2.05062 -0.00002 0.00073 0.00254 0.00327 -2.04735 D67 0.04563 -0.00001 0.00095 0.00227 0.00323 0.04886 D68 -2.00936 0.00003 0.00158 0.00219 0.00377 -2.00559 D69 0.05573 0.00001 0.00124 0.00218 0.00342 0.05915 D70 2.15199 0.00002 0.00146 0.00191 0.00337 2.15536 D71 2.06806 0.00004 -0.00085 0.00008 -0.00075 2.06731 D72 -2.15081 -0.00007 -0.00185 0.00050 -0.00134 -2.15215 D73 -0.06954 0.00002 -0.00115 0.00028 -0.00086 -0.07040 D74 -0.90001 0.00004 -0.00011 -0.00057 -0.00067 -0.90068 D75 1.16431 -0.00006 -0.00111 -0.00015 -0.00126 1.16305 D76 -3.03760 0.00002 -0.00041 -0.00037 -0.00079 -3.03839 D77 -2.22484 0.00007 -0.00010 0.00138 0.00127 -2.22357 D78 1.08955 0.00014 -0.00026 0.00500 0.00475 1.09430 D79 0.00651 0.00003 0.00014 0.00088 0.00101 0.00753 D80 -2.96228 0.00010 -0.00002 0.00450 0.00449 -2.95779 D81 2.01060 -0.00001 0.00034 0.00025 0.00059 2.01119 D82 -0.95819 0.00006 0.00018 0.00388 0.00407 -0.95412 D83 -0.81161 -0.00006 -0.00035 0.00054 0.00019 -0.81142 D84 -3.07672 -0.00008 -0.00076 0.00081 0.00003 -3.07668 D85 1.20226 -0.00010 -0.00064 0.00026 -0.00038 1.20187 D86 -2.90831 0.00002 0.00001 0.00091 0.00092 -2.90739 D87 1.10977 0.00000 -0.00040 0.00118 0.00077 1.11053 D88 -0.89445 -0.00002 -0.00027 0.00062 0.00035 -0.89410 D89 1.33146 0.00001 0.00040 0.00014 0.00054 1.33199 D90 -0.93365 -0.00001 -0.00001 0.00040 0.00039 -0.93327 D91 -2.93787 -0.00003 0.00011 -0.00015 -0.00003 -2.93790 D92 -0.35206 0.00002 0.00012 -0.00117 -0.00105 -0.35311 D93 -2.38491 -0.00004 -0.00071 -0.00102 -0.00172 -2.38663 D94 1.86280 -0.00013 -0.00111 -0.00152 -0.00263 1.86017 D95 1.90568 0.00007 0.00034 -0.00063 -0.00029 1.90540 D96 -0.12717 0.00001 -0.00048 -0.00047 -0.00096 -0.12812 D97 -2.16265 -0.00009 -0.00089 -0.00097 -0.00186 -2.16451 D98 -2.36314 0.00005 0.00019 -0.00066 -0.00047 -2.36361 D99 1.88720 -0.00001 -0.00064 -0.00050 -0.00114 1.88605 D100 -0.14828 -0.00011 -0.00105 -0.00100 -0.00205 -0.15033 D101 1.47211 -0.00002 0.00051 -0.00032 0.00019 1.47230 D102 -0.66081 0.00000 0.00053 -0.00080 -0.00025 -0.66106 D103 -2.68619 -0.00004 0.00017 -0.00067 -0.00050 -2.68668 D104 -0.80408 -0.00003 0.00032 -0.00012 0.00020 -0.80389 D105 -2.93700 -0.00001 0.00035 -0.00059 -0.00025 -2.93725 D106 1.32080 -0.00005 -0.00001 -0.00047 -0.00049 1.32031 D107 -2.81416 0.00000 0.00054 -0.00004 0.00050 -2.81366 D108 1.33611 0.00001 0.00057 -0.00052 0.00005 1.33617 D109 -0.68927 -0.00002 0.00021 -0.00039 -0.00019 -0.68946 D110 2.26418 0.00006 0.00007 0.00286 0.00294 2.26712 D111 -1.90424 0.00003 0.00023 0.00284 0.00309 -1.90115 D112 0.10756 0.00019 0.00155 0.00296 0.00452 0.11208 D113 -1.04840 0.00000 0.00018 -0.00066 -0.00048 -1.04888 D114 1.06636 -0.00003 0.00033 -0.00068 -0.00033 1.06602 D115 3.07817 0.00013 0.00165 -0.00056 0.00109 3.07926 D116 0.85141 0.00002 0.00014 0.00110 0.00124 0.85265 D117 -1.28624 0.00005 0.00014 0.00151 0.00164 -1.28459 D118 3.02439 0.00006 0.00016 0.00122 0.00138 3.02577 D119 -1.26914 -0.00008 -0.00040 0.00150 0.00109 -1.26804 D120 2.87641 -0.00005 -0.00040 0.00190 0.00149 2.87790 D121 0.90385 -0.00005 -0.00038 0.00161 0.00123 0.90508 D122 2.90629 -0.00003 -0.00057 0.00166 0.00109 2.90738 D123 0.76864 0.00000 -0.00057 0.00206 0.00149 0.77013 D124 -1.20392 0.00001 -0.00054 0.00177 0.00123 -1.20269 D125 -1.06734 -0.00002 0.00090 0.00041 0.00131 -1.06603 D126 3.08229 0.00000 0.00087 0.00077 0.00164 3.08393 D127 1.00974 -0.00001 0.00075 0.00077 0.00152 1.01126 D128 1.12932 -0.00004 0.00009 -0.00004 0.00006 1.12938 D129 -1.00424 -0.00002 0.00006 0.00032 0.00039 -1.00385 D130 -3.07679 -0.00003 -0.00006 0.00032 0.00027 -3.07652 D131 3.11726 0.00004 0.00127 -0.00004 0.00122 3.11848 D132 0.98370 0.00006 0.00124 0.00032 0.00155 0.98525 D133 -1.08885 0.00005 0.00112 0.00032 0.00143 -1.08742 D134 1.10673 0.00002 -0.00017 0.00050 0.00034 1.10706 D135 -0.97777 0.00000 0.00040 -0.00008 0.00032 -0.97745 D136 -3.01052 0.00000 -0.00021 0.00051 0.00031 -3.01022 D137 -3.04295 0.00000 -0.00030 0.00134 0.00104 -3.04191 D138 1.15573 -0.00002 0.00027 0.00076 0.00103 1.15676 D139 -0.87702 -0.00001 -0.00033 0.00135 0.00101 -0.87600 D140 -1.02412 0.00007 -0.00037 0.00171 0.00135 -1.02277 D141 -3.10862 0.00005 0.00020 0.00113 0.00133 -3.10729 D142 1.14182 0.00005 -0.00041 0.00172 0.00131 1.14313 D143 -2.62408 0.00005 0.00088 0.00001 0.00089 -2.62320 D144 1.52427 -0.00004 0.00071 -0.00039 0.00031 1.52457 D145 -0.54366 -0.00002 0.00129 -0.00090 0.00039 -0.54327 D146 2.22280 -0.00004 -0.00204 0.00165 -0.00039 2.22240 D147 -1.92926 0.00003 -0.00186 0.00106 -0.00080 -1.93006 D148 0.14356 0.00001 -0.00209 0.00137 -0.00072 0.14284 D149 -0.39220 0.00005 -0.00019 0.00031 0.00012 -0.39208 D150 1.71452 0.00002 -0.00033 0.00035 0.00001 1.71453 D151 -2.52750 0.00001 -0.00039 0.00031 -0.00008 -2.52757 D152 1.67099 0.00001 -0.00087 0.00085 -0.00002 1.67097 D153 -2.50548 -0.00002 -0.00101 0.00088 -0.00013 -2.50561 D154 -0.46431 -0.00003 -0.00107 0.00085 -0.00022 -0.46453 D155 -2.55211 0.00005 -0.00006 0.00011 0.00005 -2.55206 D156 -0.44538 0.00002 -0.00021 0.00015 -0.00006 -0.44545 D157 1.59579 0.00001 -0.00026 0.00011 -0.00015 1.59563 D158 -0.58616 -0.00002 0.00022 -0.00086 -0.00064 -0.58681 D159 -2.71416 0.00002 0.00025 -0.00054 -0.00029 -2.71445 D160 1.53156 -0.00001 0.00022 -0.00070 -0.00049 1.53108 D161 1.52915 -0.00001 0.00010 -0.00080 -0.00070 1.52845 D162 -0.59885 0.00002 0.00012 -0.00047 -0.00035 -0.59920 D163 -2.63631 -0.00001 0.00010 -0.00064 -0.00054 -2.63685 D164 -2.74797 -0.00003 0.00016 -0.00096 -0.00080 -2.74877 D165 1.40722 0.00001 0.00019 -0.00063 -0.00045 1.40677 D166 -0.63025 -0.00002 0.00016 -0.00080 -0.00064 -0.63089 D167 0.87552 0.00001 0.00009 -0.00008 0.00003 0.87555 D168 -1.24224 -0.00001 0.00045 -0.00069 -0.00024 -1.24248 D169 2.97158 0.00000 0.00028 -0.00047 -0.00019 2.97139 D170 0.42037 -0.00001 0.00236 -0.00156 0.00079 0.42116 D171 2.52350 -0.00002 0.00265 -0.00213 0.00052 2.52402 D172 -1.68968 -0.00002 0.00258 -0.00200 0.00058 -1.68911 D173 -0.85372 -0.00004 -0.00185 0.00120 -0.00066 -0.85438 D174 -2.91216 -0.00003 -0.00142 0.00072 -0.00070 -2.91286 D175 1.24628 -0.00004 -0.00176 0.00099 -0.00077 1.24551 D176 1.25346 0.00000 -0.00222 0.00184 -0.00038 1.25308 D177 -0.80498 0.00001 -0.00179 0.00136 -0.00043 -0.80541 D178 -2.92973 0.00000 -0.00213 0.00163 -0.00050 -2.93023 D179 -2.89980 0.00000 -0.00164 0.00115 -0.00050 -2.90029 D180 1.32495 0.00001 -0.00121 0.00067 -0.00054 1.32441 D181 -0.79980 -0.00001 -0.00155 0.00094 -0.00061 -0.80041 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.015318 0.001800 NO RMS Displacement 0.002604 0.001200 NO Predicted change in Energy=-5.123196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.744101 -0.568083 0.658805 2 6 0 -3.734691 0.658755 -0.327347 3 6 0 -2.530867 -1.253754 0.037914 4 6 0 -3.653783 -0.025346 -1.716339 5 6 0 -1.351712 -1.372027 0.665011 6 6 0 -2.540164 1.642633 -0.093367 7 6 0 0.004990 -1.433608 0.028943 8 6 0 0.862988 -0.219938 0.513635 9 6 0 -1.129968 1.158674 -0.496534 10 6 0 0.093325 1.186585 0.463832 11 6 0 2.260137 -0.172194 -0.184878 12 6 0 2.157352 0.534709 -1.544490 13 6 0 0.997222 2.325388 -0.110249 14 6 0 1.737006 2.014495 -1.422647 15 8 0 -0.913426 0.907133 -1.677232 16 1 0 -4.653688 1.245895 -0.211528 17 1 0 -1.335214 -1.260651 1.747503 18 1 0 0.528373 -2.348237 0.328574 19 1 0 -0.070298 -1.440383 -1.059337 20 1 0 1.060887 -0.409909 1.572403 21 6 0 -0.249674 1.593976 1.908409 22 1 0 1.396979 -0.000979 -2.119642 23 1 0 3.104332 0.446810 -2.084014 24 1 0 1.726997 2.574814 0.666241 25 1 0 0.386999 3.228560 -0.231813 26 1 0 2.619901 2.660154 -1.471973 27 1 0 1.105500 2.263547 -2.277931 28 6 0 -5.048743 -1.386946 0.497315 29 1 0 -5.198781 -1.778992 -0.509657 30 1 0 -5.917359 -0.767654 0.747053 31 1 0 -5.037264 -2.240595 1.182800 32 6 0 -3.642434 -0.191741 2.139535 33 1 0 -4.543607 0.348891 2.447803 34 1 0 -2.786634 0.440351 2.369993 35 1 0 -3.566752 -1.090206 2.761233 36 6 0 -2.774885 -1.288731 -1.460924 37 1 0 -2.562549 2.007070 0.932755 38 1 0 -2.720169 2.509667 -0.740592 39 1 0 -3.303257 -2.209589 -1.734284 40 1 0 -1.850900 -1.265832 -2.036787 41 1 0 -3.204914 0.628672 -2.463577 42 1 0 -4.653861 -0.296648 -2.064079 43 16 0 2.937329 -1.899248 -0.402638 44 16 0 3.524115 0.729738 0.919292 45 6 0 4.693956 -1.408809 -0.302242 46 6 0 4.846887 -0.547548 0.943859 47 1 0 4.989013 -0.862487 -1.202362 48 1 0 5.284844 -2.326684 -0.234935 49 1 0 5.808236 -0.025618 0.955424 50 1 0 4.758460 -1.154923 1.847788 51 1 0 -0.902753 0.871536 2.398900 52 1 0 -0.727402 2.577799 1.951108 53 1 0 0.672136 1.651786 2.494851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5037818 0.1480601 0.1406452 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2533.6436371920 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2533.5626378070 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.42D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000550 0.000036 -0.000067 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= 26659083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1897 1742. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2956 1524. Error on total polarization charges = 0.01172 SCF Done: E(RB3LYP) = -1651.88157173 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013937 -0.000003998 -0.000005089 2 6 -0.000007988 -0.000042792 0.000051165 3 6 0.000018350 0.000041349 -0.000074689 4 6 0.000055643 0.000122303 -0.000028433 5 6 -0.000030943 0.000020663 0.000002505 6 6 -0.000029422 -0.000088717 -0.000004881 7 6 0.000016486 0.000039927 0.000015721 8 6 -0.000000640 -0.000051998 0.000006842 9 6 0.000106600 0.000178343 0.000061515 10 6 -0.000015315 -0.000064699 -0.000014596 11 6 -0.000013794 0.000069500 -0.000032371 12 6 0.000003869 0.000056278 0.000048830 13 6 0.000032541 0.000005006 0.000010852 14 6 0.000000451 0.000045021 0.000038063 15 8 0.000010250 -0.000152027 0.000028780 16 1 0.000007134 -0.000008945 -0.000001118 17 1 -0.000002334 -0.000000308 -0.000004801 18 1 0.000018757 0.000051199 -0.000038528 19 1 -0.000013249 0.000018758 0.000013004 20 1 0.000028007 0.000042693 0.000008523 21 6 -0.000025384 0.000023534 -0.000059404 22 1 0.000000191 -0.000028390 -0.000027140 23 1 -0.000003036 -0.000018213 -0.000027445 24 1 0.000004231 -0.000050185 0.000019992 25 1 -0.000012632 -0.000031953 0.000001245 26 1 0.000014151 -0.000007637 0.000008271 27 1 -0.000009101 -0.000000320 -0.000001771 28 6 -0.000025471 -0.000020437 0.000025114 29 1 -0.000004543 -0.000020636 -0.000026041 30 1 -0.000003789 -0.000019410 0.000000085 31 1 0.000014875 0.000012963 -0.000019642 32 6 -0.000013310 0.000022415 -0.000016796 33 1 -0.000024950 0.000005525 -0.000000542 34 1 -0.000001838 -0.000006159 0.000011903 35 1 -0.000009783 -0.000000127 -0.000009790 36 6 -0.000099968 -0.000133765 0.000037924 37 1 -0.000027843 -0.000028772 0.000017607 38 1 -0.000036661 -0.000027177 0.000004352 39 1 -0.000013771 -0.000003225 -0.000006285 40 1 0.000015305 -0.000038555 -0.000020819 41 1 0.000016385 0.000016907 -0.000004703 42 1 0.000039420 -0.000006167 -0.000018397 43 16 -0.000020326 -0.000083940 0.000069828 44 16 0.000025080 0.000008820 -0.000028735 45 6 -0.000008147 0.000002195 0.000073235 46 6 0.000004052 0.000015583 -0.000073635 47 1 0.000024566 0.000012054 -0.000002588 48 1 -0.000016578 0.000011857 0.000014245 49 1 0.000022079 0.000022363 0.000009484 50 1 -0.000007720 0.000032084 0.000023138 51 1 0.000008673 0.000035546 -0.000019348 52 1 -0.000008723 0.000005977 -0.000034995 53 1 -0.000013772 0.000019689 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178343 RMS 0.000038444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186513 RMS 0.000031321 Search for a local minimum. Step number 12 out of a maximum of 318 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 4 3 6 5 7 8 9 10 11 12 DE= -3.06D-06 DEPred=-5.12D-06 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 3.3606D-01 7.3020D-02 Trust test= 5.98D-01 RLast= 2.43D-02 DXMaxT set to 2.00D-01 ITU= 1 1 1 1 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00231 0.00235 0.00289 0.00348 0.00374 Eigenvalues --- 0.00455 0.00555 0.00694 0.00942 0.01029 Eigenvalues --- 0.01110 0.01246 0.01524 0.01840 0.01884 Eigenvalues --- 0.02245 0.02677 0.02875 0.02903 0.03399 Eigenvalues --- 0.03481 0.03518 0.03735 0.03817 0.04085 Eigenvalues --- 0.04241 0.04374 0.04460 0.04668 0.04740 Eigenvalues --- 0.04760 0.04881 0.04950 0.05033 0.05148 Eigenvalues --- 0.05209 0.05216 0.05264 0.05443 0.05519 Eigenvalues --- 0.05580 0.05591 0.05601 0.05687 0.05780 Eigenvalues --- 0.05827 0.05857 0.06044 0.06274 0.06378 Eigenvalues --- 0.06871 0.06973 0.07428 0.07638 0.07960 Eigenvalues --- 0.08026 0.08139 0.08309 0.08417 0.08710 Eigenvalues --- 0.08840 0.09015 0.09085 0.09443 0.09837 Eigenvalues --- 0.10043 0.10159 0.10328 0.10627 0.10929 Eigenvalues --- 0.11017 0.11406 0.11790 0.11887 0.12316 Eigenvalues --- 0.12778 0.14387 0.15545 0.15797 0.15893 Eigenvalues --- 0.15970 0.15998 0.16000 0.16000 0.16018 Eigenvalues --- 0.16087 0.16128 0.16460 0.16876 0.18047 Eigenvalues --- 0.19275 0.19786 0.20088 0.20383 0.20766 Eigenvalues --- 0.20963 0.21433 0.22550 0.23946 0.24281 Eigenvalues --- 0.24542 0.25036 0.25207 0.25561 0.25809 Eigenvalues --- 0.26092 0.26907 0.27324 0.27544 0.27718 Eigenvalues --- 0.27933 0.28296 0.28748 0.28945 0.29294 Eigenvalues --- 0.29435 0.29735 0.30180 0.30656 0.32365 Eigenvalues --- 0.33341 0.33455 0.33721 0.33753 0.33790 Eigenvalues --- 0.33838 0.33924 0.33956 0.33967 0.33979 Eigenvalues --- 0.34024 0.34044 0.34061 0.34074 0.34091 Eigenvalues --- 0.34099 0.34129 0.34162 0.34185 0.34212 Eigenvalues --- 0.34250 0.34344 0.34353 0.34468 0.34575 Eigenvalues --- 0.34691 0.34966 0.35093 0.35260 0.35754 Eigenvalues --- 0.39251 0.53939 0.87506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.91764357D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53666 0.33731 0.07523 0.04480 0.00600 Iteration 1 RMS(Cart)= 0.00153029 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97457 0.00000 0.00009 -0.00008 0.00000 2.97458 R2 2.88305 0.00004 -0.00008 0.00005 -0.00003 2.88301 R3 2.92676 0.00002 0.00005 -0.00004 0.00001 2.92677 R4 2.89352 -0.00005 -0.00012 0.00005 -0.00006 2.89346 R5 2.92989 0.00000 -0.00009 0.00030 0.00021 2.93010 R6 2.95768 -0.00003 -0.00010 0.00003 -0.00007 2.95761 R7 2.07242 0.00001 0.00005 -0.00006 -0.00001 2.07241 R8 2.53368 0.00000 0.00010 -0.00018 -0.00009 2.53359 R9 2.87045 -0.00003 -0.00007 -0.00016 -0.00023 2.87022 R10 2.94812 0.00006 0.00009 0.00016 0.00025 2.94837 R11 2.05936 0.00003 -0.00003 0.00004 0.00001 2.05937 R12 2.06550 -0.00003 -0.00001 -0.00004 -0.00005 2.06545 R13 2.83397 0.00001 -0.00007 0.00005 -0.00003 2.83394 R14 2.05665 0.00000 0.00005 -0.00004 0.00001 2.05666 R15 2.91864 0.00002 0.00019 -0.00020 -0.00001 2.91863 R16 2.05819 -0.00001 -0.00007 0.00009 0.00001 2.05820 R17 2.07272 -0.00003 -0.00003 -0.00002 -0.00005 2.07267 R18 2.95432 -0.00005 0.00000 -0.00021 -0.00022 2.95410 R19 2.07031 0.00001 0.00011 -0.00015 -0.00004 2.07027 R20 2.06151 0.00002 -0.00009 0.00017 0.00008 2.06159 R21 3.03133 -0.00006 0.00000 -0.00020 -0.00021 3.03112 R22 2.95319 -0.00006 -0.00027 0.00013 -0.00014 2.95306 R23 2.06685 -0.00003 0.00001 -0.00011 -0.00010 2.06675 R24 2.93944 0.00012 -0.00003 0.00017 0.00015 2.93958 R25 2.31768 -0.00010 -0.00002 -0.00012 -0.00014 2.31754 R26 2.95394 -0.00001 -0.00020 0.00031 0.00011 2.95406 R27 2.90945 -0.00004 -0.00014 0.00003 -0.00010 2.90935 R28 2.90233 -0.00001 -0.00010 0.00008 -0.00002 2.90231 R29 3.52965 -0.00003 0.00016 -0.00030 -0.00013 3.52952 R30 3.60057 0.00005 0.00021 -0.00001 0.00020 3.60077 R31 2.91613 0.00006 0.00011 0.00000 0.00011 2.91624 R32 2.06658 -0.00002 0.00006 -0.00014 -0.00008 2.06649 R33 2.06628 0.00000 -0.00011 0.00011 0.00000 2.06628 R34 2.90694 0.00009 0.00005 0.00019 0.00024 2.90718 R35 2.06812 -0.00001 0.00001 -0.00005 -0.00004 2.06809 R36 2.07257 -0.00001 -0.00006 0.00003 -0.00002 2.07254 R37 2.06907 0.00000 0.00001 -0.00003 -0.00002 2.06905 R38 2.06347 -0.00001 0.00000 -0.00003 -0.00004 2.06343 R39 2.06059 -0.00004 0.00001 -0.00001 0.00000 2.06059 R40 2.06833 -0.00002 -0.00001 -0.00002 -0.00003 2.06829 R41 2.06749 0.00000 -0.00001 -0.00001 -0.00002 2.06747 R42 2.06163 -0.00002 -0.00002 0.00000 -0.00002 2.06161 R43 2.07042 0.00001 0.00003 -0.00002 0.00001 2.07044 R44 2.06900 -0.00002 -0.00002 -0.00002 -0.00004 2.06896 R45 2.06960 -0.00001 -0.00003 0.00001 -0.00002 2.06958 R46 2.05715 -0.00001 0.00001 -0.00001 0.00001 2.05716 R47 2.06964 0.00000 0.00003 -0.00004 -0.00002 2.06962 R48 2.07171 0.00001 -0.00002 0.00004 0.00002 2.07174 R49 2.05789 -0.00003 0.00000 -0.00004 -0.00004 2.05784 R50 3.45171 0.00000 0.00022 -0.00017 0.00004 3.45175 R51 3.47514 0.00002 -0.00011 0.00038 0.00027 3.47541 R52 2.87706 0.00003 0.00003 0.00015 0.00018 2.87724 R53 2.06641 0.00000 -0.00004 0.00004 0.00000 2.06641 R54 2.06679 0.00001 -0.00001 0.00004 0.00003 2.06682 R55 2.06727 0.00001 0.00005 -0.00005 0.00001 2.06728 R56 2.06475 -0.00002 -0.00004 0.00000 -0.00004 2.06470 A1 1.66149 0.00001 0.00003 -0.00009 -0.00005 1.66144 A2 1.93028 0.00003 0.00001 -0.00009 -0.00008 1.93020 A3 1.99752 -0.00003 -0.00011 0.00010 -0.00001 1.99751 A4 1.97123 -0.00001 0.00027 -0.00029 -0.00002 1.97122 A5 2.03893 0.00001 -0.00017 0.00014 -0.00003 2.03890 A6 1.86159 0.00000 -0.00001 0.00017 0.00016 1.86175 A7 1.79023 0.00001 0.00025 0.00002 0.00027 1.79050 A8 1.98324 0.00000 -0.00021 -0.00001 -0.00022 1.98302 A9 1.92421 0.00001 -0.00008 0.00008 0.00000 1.92421 A10 1.95139 -0.00001 -0.00006 0.00022 0.00016 1.95155 A11 1.95473 0.00001 0.00009 -0.00005 0.00004 1.95476 A12 1.86212 -0.00001 0.00002 -0.00025 -0.00023 1.86189 A13 2.15157 0.00009 0.00010 0.00022 0.00033 2.15190 A14 1.85894 -0.00002 -0.00017 -0.00018 -0.00035 1.85859 A15 2.21526 -0.00007 -0.00006 0.00006 0.00000 2.21526 A16 1.81321 -0.00001 0.00006 0.00007 0.00013 1.81334 A17 1.95086 0.00002 -0.00008 0.00017 0.00009 1.95095 A18 1.92495 -0.00003 -0.00012 -0.00026 -0.00038 1.92457 A19 1.94574 0.00003 -0.00008 0.00017 0.00009 1.94583 A20 1.94609 -0.00001 0.00022 -0.00027 -0.00006 1.94603 A21 1.88356 0.00000 0.00000 0.00011 0.00011 1.88367 A22 2.21538 -0.00006 -0.00011 0.00009 -0.00002 2.21536 A23 2.05953 0.00003 0.00001 -0.00005 -0.00004 2.05949 A24 1.99583 0.00003 0.00005 0.00000 0.00005 1.99587 A25 2.04975 -0.00002 0.00007 -0.00007 0.00001 2.04976 A26 1.91293 0.00000 -0.00008 0.00007 0.00000 1.91293 A27 1.85819 -0.00004 -0.00042 0.00024 -0.00018 1.85800 A28 1.94932 0.00004 0.00039 -0.00023 0.00016 1.94948 A29 1.81678 0.00000 -0.00008 -0.00006 -0.00015 1.81663 A30 1.86300 0.00001 0.00007 0.00008 0.00016 1.86316 A31 1.91041 0.00003 0.00008 -0.00019 -0.00011 1.91030 A32 1.92887 0.00004 0.00019 0.00006 0.00025 1.92912 A33 1.94007 -0.00002 0.00001 0.00016 0.00017 1.94024 A34 1.87668 -0.00006 -0.00017 -0.00038 -0.00056 1.87612 A35 1.93049 0.00000 -0.00012 0.00034 0.00022 1.93071 A36 1.87614 0.00001 0.00000 0.00001 0.00002 1.87616 A37 1.99078 0.00004 0.00016 0.00018 0.00033 1.99112 A38 1.95605 -0.00009 -0.00048 0.00016 -0.00032 1.95574 A39 1.83857 0.00003 0.00000 0.00017 0.00017 1.83874 A40 1.96958 0.00005 0.00020 0.00019 0.00039 1.96996 A41 1.84333 -0.00003 0.00000 -0.00032 -0.00032 1.84300 A42 1.85066 -0.00001 0.00015 -0.00048 -0.00033 1.85034 A43 2.15469 0.00019 0.00050 -0.00035 0.00016 2.15485 A44 2.06777 -0.00018 -0.00021 0.00014 -0.00006 2.06772 A45 2.04789 0.00000 -0.00007 0.00017 0.00010 2.04799 A46 1.96143 0.00000 0.00015 0.00019 0.00034 1.96177 A47 1.95276 0.00000 0.00002 -0.00005 -0.00003 1.95273 A48 1.88575 -0.00005 -0.00013 -0.00049 -0.00061 1.88514 A49 1.81428 0.00000 -0.00011 0.00022 0.00010 1.81438 A50 1.99198 0.00007 0.00019 0.00002 0.00021 1.99219 A51 1.85525 -0.00001 -0.00013 0.00014 0.00001 1.85527 A52 1.92828 -0.00001 -0.00009 0.00018 0.00009 1.92836 A53 1.92623 -0.00008 -0.00033 -0.00049 -0.00082 1.92542 A54 1.92679 0.00003 0.00045 -0.00022 0.00022 1.92701 A55 1.92478 0.00004 0.00010 0.00001 0.00011 1.92489 A56 1.91722 0.00000 -0.00004 0.00036 0.00033 1.91755 A57 1.83873 0.00002 -0.00009 0.00016 0.00007 1.83881 A58 1.97111 0.00001 0.00000 0.00016 0.00016 1.97127 A59 1.86153 -0.00002 0.00001 -0.00047 -0.00046 1.86107 A60 1.91968 -0.00004 0.00000 -0.00027 -0.00028 1.91940 A61 1.89849 -0.00002 -0.00015 0.00020 0.00005 1.89855 A62 1.93046 0.00005 -0.00002 0.00033 0.00031 1.93077 A63 1.87894 0.00001 0.00017 0.00002 0.00019 1.87913 A64 2.03105 -0.00002 0.00024 0.00001 0.00025 2.03130 A65 1.86613 -0.00003 -0.00015 -0.00021 -0.00036 1.86577 A66 1.89538 -0.00002 -0.00010 -0.00010 -0.00021 1.89517 A67 1.90784 0.00002 0.00019 -0.00009 0.00010 1.90794 A68 1.91712 0.00004 -0.00018 0.00039 0.00021 1.91733 A69 1.83586 0.00000 0.00000 -0.00002 -0.00003 1.83584 A70 1.97378 -0.00003 0.00008 0.00002 0.00010 1.97388 A71 1.92013 0.00002 0.00021 -0.00025 -0.00004 1.92009 A72 1.89063 0.00000 -0.00015 0.00002 -0.00013 1.89050 A73 1.88289 0.00001 -0.00009 0.00000 -0.00010 1.88279 A74 1.92200 0.00001 -0.00003 0.00010 0.00007 1.92207 A75 1.87189 0.00000 -0.00002 0.00012 0.00009 1.87198 A76 1.96078 0.00001 -0.00017 0.00024 0.00007 1.96085 A77 1.95162 0.00002 0.00016 -0.00016 -0.00001 1.95162 A78 1.90626 -0.00004 -0.00004 -0.00020 -0.00024 1.90601 A79 1.89291 0.00000 0.00014 -0.00007 0.00006 1.89297 A80 1.87394 0.00001 -0.00005 0.00013 0.00008 1.87402 A81 1.87480 0.00000 -0.00003 0.00007 0.00004 1.87485 A82 1.98459 0.00001 0.00011 -0.00018 -0.00008 1.98452 A83 1.92327 0.00002 0.00017 -0.00014 0.00003 1.92330 A84 1.91571 -0.00004 -0.00023 0.00010 -0.00013 1.91558 A85 1.88019 0.00000 -0.00001 0.00009 0.00008 1.88028 A86 1.87459 0.00001 0.00000 0.00007 0.00007 1.87466 A87 1.88211 0.00000 -0.00004 0.00007 0.00003 1.88214 A88 1.91654 -0.00003 -0.00015 0.00004 -0.00011 1.91643 A89 1.98192 0.00000 -0.00001 0.00000 -0.00001 1.98191 A90 1.93040 0.00000 0.00003 -0.00005 -0.00002 1.93038 A91 1.87618 0.00001 0.00005 0.00001 0.00006 1.87624 A92 1.87764 0.00001 0.00001 0.00000 0.00001 1.87765 A93 1.87742 0.00001 0.00006 0.00001 0.00007 1.87749 A94 1.80637 0.00002 0.00000 -0.00015 -0.00015 1.80622 A95 1.92070 0.00002 -0.00010 0.00039 0.00029 1.92099 A96 1.96601 -0.00005 -0.00005 -0.00045 -0.00050 1.96551 A97 1.94753 0.00002 0.00013 0.00022 0.00035 1.94787 A98 1.95455 -0.00001 -0.00001 -0.00006 -0.00007 1.95448 A99 1.86998 0.00000 0.00002 0.00006 0.00009 1.87006 A100 1.66494 -0.00002 -0.00015 -0.00021 -0.00036 1.66458 A101 1.72757 -0.00001 0.00004 -0.00017 -0.00013 1.72744 A102 1.86866 0.00003 0.00004 0.00005 0.00009 1.86875 A103 1.92666 0.00000 -0.00019 0.00033 0.00014 1.92680 A104 1.87300 -0.00002 -0.00003 -0.00018 -0.00021 1.87279 A105 1.94335 -0.00002 -0.00012 -0.00001 -0.00013 1.94323 A106 1.94993 0.00000 0.00017 -0.00012 0.00005 1.94998 A107 1.90093 0.00001 0.00012 -0.00007 0.00005 1.90099 A108 1.88570 -0.00002 0.00009 -0.00022 -0.00013 1.88557 A109 1.87640 0.00000 -0.00028 0.00021 -0.00007 1.87633 A110 1.91659 0.00001 0.00009 -0.00005 0.00003 1.91662 A111 1.94639 0.00003 0.00032 -0.00027 0.00006 1.94644 A112 1.93321 -0.00002 -0.00022 0.00018 -0.00004 1.93317 A113 1.90455 0.00000 0.00000 0.00014 0.00015 1.90470 D1 0.87358 -0.00002 -0.00046 -0.00013 -0.00059 0.87299 D2 -1.23591 -0.00001 -0.00044 -0.00040 -0.00084 -1.23675 D3 2.95799 0.00000 -0.00027 -0.00013 -0.00040 2.95759 D4 -1.16659 -0.00001 -0.00078 0.00026 -0.00052 -1.16712 D5 3.00710 0.00000 -0.00076 -0.00002 -0.00078 3.00633 D6 0.91781 0.00001 -0.00058 0.00025 -0.00033 0.91748 D7 3.01371 -0.00001 -0.00069 0.00003 -0.00067 3.01304 D8 0.90422 0.00000 -0.00067 -0.00025 -0.00092 0.90330 D9 -1.18507 0.00001 -0.00050 0.00002 -0.00048 -1.18555 D10 1.94821 -0.00003 -0.00074 -0.00056 -0.00130 1.94691 D11 -0.85716 -0.00002 -0.00037 -0.00086 -0.00122 -0.85838 D12 -2.32843 0.00000 -0.00064 -0.00079 -0.00143 -2.32986 D13 1.14938 0.00001 -0.00026 -0.00109 -0.00135 1.14803 D14 -0.15973 -0.00001 -0.00056 -0.00068 -0.00125 -0.16098 D15 -2.96510 0.00001 -0.00019 -0.00098 -0.00117 -2.96627 D16 1.03330 0.00003 0.00078 -0.00005 0.00073 1.03403 D17 -1.07951 0.00001 0.00059 0.00006 0.00065 -1.07887 D18 3.13341 0.00002 0.00068 -0.00001 0.00067 3.13408 D19 -0.80482 0.00001 0.00060 0.00025 0.00085 -0.80397 D20 -2.91763 -0.00001 0.00041 0.00036 0.00077 -2.91687 D21 1.29529 0.00000 0.00050 0.00029 0.00079 1.29608 D22 -3.06770 0.00000 0.00064 0.00014 0.00078 -3.06692 D23 1.10267 -0.00001 0.00045 0.00024 0.00070 1.10337 D24 -0.96759 -0.00001 0.00054 0.00018 0.00072 -0.96687 D25 1.15779 0.00001 0.00045 0.00011 0.00056 1.15835 D26 -0.94315 0.00001 0.00049 0.00008 0.00057 -0.94259 D27 -3.05576 0.00000 0.00039 0.00011 0.00050 -3.05526 D28 3.07696 0.00001 0.00030 0.00017 0.00046 3.07742 D29 0.97602 0.00002 0.00034 0.00013 0.00047 0.97649 D30 -1.13659 0.00000 0.00024 0.00016 0.00040 -1.13619 D31 -0.98279 0.00000 0.00052 0.00004 0.00055 -0.98224 D32 -3.08374 0.00000 0.00056 0.00000 0.00056 -3.08318 D33 1.08684 -0.00001 0.00046 0.00003 0.00049 1.08733 D34 -0.59880 0.00006 0.00119 0.00091 0.00210 -0.59670 D35 -2.69901 0.00002 0.00129 0.00057 0.00187 -2.69715 D36 1.48867 0.00003 0.00143 0.00050 0.00192 1.49059 D37 1.53246 0.00005 0.00107 0.00102 0.00208 1.53455 D38 -0.56775 0.00002 0.00117 0.00068 0.00185 -0.56590 D39 -2.66325 0.00003 0.00130 0.00061 0.00191 -2.66134 D40 -2.66178 0.00003 0.00111 0.00082 0.00193 -2.65985 D41 1.52120 0.00000 0.00121 0.00049 0.00170 1.52290 D42 -0.57430 0.00001 0.00134 0.00041 0.00175 -0.57255 D43 1.24535 0.00004 0.00125 0.00121 0.00246 1.24781 D44 -1.00309 0.00000 0.00071 0.00153 0.00223 -1.00086 D45 -3.01189 0.00000 0.00088 0.00127 0.00215 -3.00973 D46 -0.77102 0.00004 0.00111 0.00104 0.00216 -0.76886 D47 -3.01946 -0.00001 0.00057 0.00136 0.00193 -3.01753 D48 1.25493 -0.00001 0.00074 0.00110 0.00184 1.25678 D49 -2.91362 0.00005 0.00103 0.00113 0.00217 -2.91146 D50 1.12112 0.00000 0.00049 0.00145 0.00194 1.12306 D51 -0.88767 0.00000 0.00066 0.00119 0.00185 -0.88582 D52 -2.62416 0.00001 0.00029 0.00013 0.00042 -2.62374 D53 0.33824 0.00000 -0.00009 0.00039 0.00031 0.33855 D54 0.11061 0.00001 -0.00018 0.00046 0.00028 0.11089 D55 3.07302 0.00000 -0.00056 0.00072 0.00016 3.07318 D56 0.51435 0.00005 0.00114 0.00135 0.00249 0.51684 D57 -1.56891 0.00001 0.00103 0.00100 0.00202 -1.56689 D58 2.62888 0.00002 0.00110 0.00094 0.00204 2.63092 D59 -2.27496 0.00002 0.00149 0.00100 0.00249 -2.27247 D60 1.92496 -0.00002 0.00138 0.00065 0.00203 1.92699 D61 -0.16044 0.00000 0.00146 0.00059 0.00205 -0.15839 D62 0.06744 -0.00007 -0.00138 -0.00136 -0.00274 0.06470 D63 2.13217 -0.00003 -0.00143 -0.00088 -0.00231 2.12986 D64 -2.05480 -0.00002 -0.00132 -0.00069 -0.00201 -2.05681 D65 2.17110 -0.00004 -0.00148 -0.00103 -0.00250 2.16860 D66 -2.04735 0.00000 -0.00153 -0.00055 -0.00208 -2.04943 D67 0.04886 0.00001 -0.00141 -0.00036 -0.00177 0.04709 D68 -2.00559 -0.00002 -0.00139 -0.00095 -0.00234 -2.00793 D69 0.05915 0.00002 -0.00144 -0.00048 -0.00191 0.05723 D70 2.15536 0.00003 -0.00132 -0.00029 -0.00161 2.15375 D71 2.06731 0.00001 0.00069 0.00035 0.00105 2.06835 D72 -2.15215 -0.00002 0.00065 -0.00020 0.00045 -2.15170 D73 -0.07040 0.00000 0.00078 -0.00005 0.00074 -0.06966 D74 -0.90068 0.00002 0.00106 0.00010 0.00117 -0.89952 D75 1.16305 -0.00001 0.00102 -0.00045 0.00057 1.16361 D76 -3.03839 0.00001 0.00115 -0.00029 0.00086 -3.03753 D77 -2.22357 -0.00003 -0.00075 0.00028 -0.00048 -2.22405 D78 1.09430 -0.00008 -0.00242 0.00052 -0.00191 1.09240 D79 0.00753 0.00000 -0.00042 0.00010 -0.00032 0.00720 D80 -2.95779 -0.00006 -0.00209 0.00034 -0.00175 -2.95954 D81 2.01119 0.00004 -0.00020 0.00005 -0.00015 2.01104 D82 -0.95412 -0.00002 -0.00187 0.00029 -0.00158 -0.95570 D83 -0.81142 0.00001 -0.00104 0.00007 -0.00097 -0.81240 D84 -3.07668 -0.00001 -0.00103 -0.00051 -0.00153 -3.07822 D85 1.20187 0.00002 -0.00097 -0.00012 -0.00109 1.20079 D86 -2.90739 -0.00001 -0.00122 0.00033 -0.00088 -2.90827 D87 1.11053 -0.00003 -0.00120 -0.00024 -0.00144 1.10909 D88 -0.89410 0.00000 -0.00114 0.00015 -0.00099 -0.89509 D89 1.33199 0.00002 -0.00105 0.00036 -0.00070 1.33130 D90 -0.93327 -0.00001 -0.00104 -0.00022 -0.00125 -0.93452 D91 -2.93790 0.00003 -0.00098 0.00017 -0.00081 -2.93871 D92 -0.35311 0.00003 0.00139 -0.00040 0.00099 -0.35212 D93 -2.38663 0.00004 0.00142 -0.00077 0.00065 -2.38597 D94 1.86017 0.00008 0.00165 -0.00061 0.00103 1.86120 D95 1.90540 -0.00002 0.00103 0.00016 0.00120 1.90659 D96 -0.12812 -0.00001 0.00107 -0.00020 0.00087 -0.12726 D97 -2.16451 0.00003 0.00129 -0.00005 0.00125 -2.16327 D98 -2.36361 -0.00001 0.00131 -0.00050 0.00081 -2.36280 D99 1.88605 -0.00001 0.00135 -0.00087 0.00048 1.88653 D100 -0.15033 0.00004 0.00157 -0.00071 0.00086 -0.14947 D101 1.47230 0.00002 -0.00068 0.00100 0.00032 1.47262 D102 -0.66106 0.00003 -0.00053 0.00120 0.00068 -0.66038 D103 -2.68668 0.00003 -0.00048 0.00142 0.00094 -2.68574 D104 -0.80389 0.00000 -0.00065 0.00044 -0.00021 -0.80409 D105 -2.93725 0.00001 -0.00049 0.00064 0.00015 -2.93710 D106 1.32031 0.00001 -0.00045 0.00086 0.00041 1.32072 D107 -2.81366 0.00001 -0.00084 0.00101 0.00017 -2.81348 D108 1.33617 0.00002 -0.00068 0.00121 0.00053 1.33669 D109 -0.68946 0.00002 -0.00064 0.00143 0.00079 -0.68867 D110 2.26712 -0.00005 -0.00168 -0.00068 -0.00236 2.26477 D111 -1.90115 -0.00005 -0.00165 -0.00050 -0.00215 -1.90330 D112 0.11208 -0.00003 -0.00178 -0.00019 -0.00197 0.11011 D113 -1.04888 -0.00001 -0.00004 -0.00092 -0.00096 -1.04984 D114 1.06602 -0.00001 -0.00001 -0.00073 -0.00074 1.06528 D115 3.07926 0.00001 -0.00014 -0.00042 -0.00057 3.07869 D116 0.85265 0.00000 -0.00097 0.00004 -0.00094 0.85172 D117 -1.28459 0.00000 -0.00126 0.00031 -0.00095 -1.28554 D118 3.02577 0.00002 -0.00113 0.00049 -0.00064 3.02513 D119 -1.26804 0.00000 -0.00109 -0.00030 -0.00139 -1.26943 D120 2.87790 0.00000 -0.00137 -0.00003 -0.00141 2.87649 D121 0.90508 0.00002 -0.00125 0.00015 -0.00110 0.90398 D122 2.90738 -0.00007 -0.00120 -0.00049 -0.00169 2.90569 D123 0.77013 -0.00007 -0.00148 -0.00022 -0.00170 0.76843 D124 -1.20269 -0.00005 -0.00135 -0.00004 -0.00139 -1.20408 D125 -1.06603 -0.00001 -0.00051 -0.00018 -0.00069 -1.06672 D126 3.08393 -0.00003 -0.00068 -0.00014 -0.00082 3.08311 D127 1.01126 -0.00002 -0.00072 0.00001 -0.00071 1.01055 D128 1.12938 0.00000 -0.00028 -0.00030 -0.00058 1.12880 D129 -1.00385 -0.00002 -0.00045 -0.00026 -0.00071 -1.00456 D130 -3.07652 -0.00001 -0.00048 -0.00012 -0.00060 -3.07712 D131 3.11848 0.00003 -0.00040 0.00006 -0.00034 3.11815 D132 0.98525 0.00000 -0.00056 0.00010 -0.00047 0.98478 D133 -1.08742 0.00002 -0.00060 0.00024 -0.00036 -1.08777 D134 1.10706 -0.00001 -0.00013 -0.00055 -0.00068 1.10638 D135 -0.97745 0.00001 0.00005 -0.00060 -0.00054 -0.97799 D136 -3.01022 0.00003 -0.00015 -0.00022 -0.00037 -3.01059 D137 -3.04191 -0.00009 -0.00053 -0.00105 -0.00158 -3.04349 D138 1.15676 -0.00007 -0.00035 -0.00109 -0.00144 1.15532 D139 -0.87600 -0.00005 -0.00056 -0.00071 -0.00127 -0.87727 D140 -1.02277 -0.00004 -0.00061 -0.00063 -0.00124 -1.02401 D141 -3.10729 -0.00002 -0.00043 -0.00067 -0.00110 -3.10839 D142 1.14313 0.00000 -0.00063 -0.00029 -0.00093 1.14221 D143 -2.62320 -0.00003 -0.00081 0.00002 -0.00079 -2.62399 D144 1.52457 0.00001 -0.00054 0.00012 -0.00043 1.52415 D145 -0.54327 -0.00002 -0.00050 -0.00041 -0.00091 -0.54417 D146 2.22240 -0.00004 0.00045 -0.00031 0.00015 2.22255 D147 -1.93006 -0.00003 0.00061 0.00001 0.00062 -1.92944 D148 0.14284 0.00003 0.00066 0.00030 0.00096 0.14380 D149 -0.39208 -0.00001 0.00017 0.00037 0.00055 -0.39153 D150 1.71453 0.00000 0.00026 0.00020 0.00046 1.71499 D151 -2.52757 0.00000 0.00026 0.00021 0.00048 -2.52710 D152 1.67097 -0.00003 0.00008 0.00003 0.00011 1.67108 D153 -2.50561 -0.00003 0.00017 -0.00015 0.00002 -2.50558 D154 -0.46453 -0.00002 0.00017 -0.00013 0.00004 -0.46449 D155 -2.55206 0.00000 0.00019 0.00036 0.00055 -2.55151 D156 -0.44545 0.00001 0.00028 0.00019 0.00047 -0.44498 D157 1.59563 0.00001 0.00028 0.00020 0.00049 1.59612 D158 -0.58681 0.00002 0.00026 -0.00013 0.00012 -0.58668 D159 -2.71445 0.00001 0.00001 0.00017 0.00018 -2.71427 D160 1.53108 0.00000 0.00010 -0.00002 0.00008 1.53116 D161 1.52845 -0.00001 0.00037 -0.00047 -0.00010 1.52835 D162 -0.59920 -0.00002 0.00012 -0.00016 -0.00004 -0.59924 D163 -2.63685 -0.00003 0.00022 -0.00036 -0.00014 -2.63700 D164 -2.74877 0.00002 0.00037 -0.00033 0.00004 -2.74873 D165 1.40677 0.00001 0.00012 -0.00002 0.00010 1.40687 D166 -0.63089 0.00000 0.00022 -0.00022 0.00000 -0.63089 D167 0.87555 0.00002 0.00019 0.00044 0.00063 0.87618 D168 -1.24248 0.00002 0.00042 0.00023 0.00064 -1.24183 D169 2.97139 0.00002 0.00039 0.00023 0.00063 2.97201 D170 0.42116 -0.00003 -0.00056 -0.00011 -0.00067 0.42049 D171 2.52402 -0.00001 -0.00029 -0.00043 -0.00071 2.52330 D172 -1.68911 0.00000 -0.00040 -0.00016 -0.00056 -1.68967 D173 -0.85438 0.00000 0.00023 -0.00024 -0.00001 -0.85439 D174 -2.91286 0.00000 0.00033 -0.00021 0.00012 -2.91274 D175 1.24551 -0.00001 0.00026 -0.00033 -0.00007 1.24543 D176 1.25308 0.00001 -0.00005 0.00019 0.00014 1.25322 D177 -0.80541 0.00001 0.00006 0.00022 0.00028 -0.80513 D178 -2.93023 0.00000 -0.00001 0.00009 0.00008 -2.93015 D179 -2.90029 0.00001 0.00015 0.00001 0.00016 -2.90013 D180 1.32441 0.00001 0.00025 0.00004 0.00029 1.32470 D181 -0.80041 0.00000 0.00018 -0.00008 0.00010 -0.80031 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006788 0.001800 NO RMS Displacement 0.001530 0.001200 NO Predicted change in Energy=-1.828165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.744197 -0.569171 0.658602 2 6 0 -3.734591 0.658511 -0.326500 3 6 0 -2.530767 -1.254176 0.037402 4 6 0 -3.652377 -0.024050 -1.716298 5 6 0 -1.351200 -1.371830 0.663743 6 6 0 -2.540770 1.642664 -0.090325 7 6 0 0.005143 -1.432269 0.026832 8 6 0 0.862919 -0.219033 0.512636 9 6 0 -1.130388 1.161010 -0.495582 10 6 0 0.093713 1.187654 0.463916 11 6 0 2.260373 -0.171573 -0.185124 12 6 0 2.158756 0.536213 -1.544353 13 6 0 0.997807 2.326522 -0.109886 14 6 0 1.738223 2.015979 -1.422156 15 8 0 -0.914898 0.911099 -1.676743 16 1 0 -4.653831 1.245266 -0.210715 17 1 0 -1.334166 -1.260670 1.746253 18 1 0 0.529368 -2.346759 0.325332 19 1 0 -0.070596 -1.438007 -1.061465 20 1 0 1.060546 -0.409590 1.571295 21 6 0 -0.247719 1.593795 1.909158 22 1 0 1.398779 0.000659 -2.120067 23 1 0 3.106233 0.448287 -2.083001 24 1 0 1.727151 2.575683 0.667068 25 1 0 0.387502 3.229650 -0.231267 26 1 0 2.621111 2.661681 -1.470815 27 1 0 1.107126 2.265164 -2.277678 28 6 0 -5.048752 -1.387945 0.495901 29 1 0 -5.197972 -1.779669 -0.511309 30 1 0 -5.917555 -0.768739 0.745229 31 1 0 -5.037662 -2.241761 1.181149 32 6 0 -3.642844 -0.194095 2.139640 33 1 0 -4.544373 0.345752 2.448208 34 1 0 -2.787407 0.438272 2.370708 35 1 0 -3.566778 -1.093073 2.760530 36 6 0 -2.775671 -1.289178 -1.461169 37 1 0 -2.563068 2.004333 0.936785 38 1 0 -2.721802 2.511142 -0.735275 39 1 0 -3.305530 -2.209261 -1.734306 40 1 0 -1.851714 -1.267757 -2.037092 41 1 0 -3.201554 0.630253 -2.462119 42 1 0 -4.652396 -0.293479 -2.065582 43 16 0 2.935231 -1.899383 -0.403523 44 16 0 3.524910 0.728040 0.920479 45 6 0 4.692363 -1.410643 -0.303248 46 6 0 4.846625 -0.550571 0.943625 47 1 0 4.987773 -0.863759 -1.202908 48 1 0 5.282242 -2.329258 -0.236954 49 1 0 5.808419 -0.029458 0.955265 50 1 0 4.757884 -1.158663 1.847013 51 1 0 -0.901059 0.871470 2.399475 52 1 0 -0.724382 2.578050 1.953306 53 1 0 0.674754 1.650042 2.494690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5035449 0.1480713 0.1406376 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2533.5322455102 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2533.4512593232 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.42D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000387 -0.000017 0.000073 Ang= -0.05 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= 26623323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2965 2886. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2425 2156. Error on total polarization charges = 0.01172 SCF Done: E(RB3LYP) = -1651.88157334 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013512 0.000008851 -0.000021262 2 6 0.000008724 -0.000007176 -0.000001364 3 6 -0.000036848 -0.000035776 0.000014724 4 6 0.000001587 -0.000011271 0.000032543 5 6 -0.000027695 -0.000000217 -0.000007328 6 6 -0.000002245 -0.000023162 -0.000015116 7 6 0.000040386 0.000006865 0.000011525 8 6 0.000013686 -0.000011085 0.000014265 9 6 0.000001656 0.000009398 -0.000005256 10 6 -0.000017377 -0.000002400 -0.000000383 11 6 -0.000020656 0.000015449 -0.000025348 12 6 0.000021896 -0.000014254 0.000005225 13 6 -0.000011577 -0.000015031 -0.000005407 14 6 -0.000004282 -0.000017561 -0.000001088 15 8 -0.000059967 -0.000020011 -0.000029160 16 1 -0.000009346 -0.000017852 0.000009291 17 1 0.000003652 0.000003431 -0.000009110 18 1 -0.000014687 0.000001777 0.000002393 19 1 0.000013907 0.000000297 0.000002727 20 1 -0.000014634 0.000001026 -0.000000709 21 6 0.000029259 0.000013988 -0.000001697 22 1 -0.000007602 -0.000006485 0.000029583 23 1 0.000012613 -0.000002811 0.000019391 24 1 0.000003363 -0.000001998 -0.000005892 25 1 -0.000010111 0.000000287 0.000003707 26 1 0.000016708 0.000002302 0.000011866 27 1 0.000006192 -0.000005958 0.000010135 28 6 0.000000992 -0.000018739 -0.000000027 29 1 0.000003399 -0.000030116 -0.000010178 30 1 -0.000008078 -0.000016625 -0.000005909 31 1 -0.000003398 -0.000002788 -0.000012938 32 6 -0.000021405 0.000007605 -0.000002840 33 1 -0.000008665 -0.000001344 -0.000010200 34 1 -0.000004899 -0.000002178 -0.000013659 35 1 -0.000012658 -0.000001735 -0.000014957 36 6 0.000053611 0.000049964 -0.000030269 37 1 -0.000009087 0.000006565 0.000018964 38 1 -0.000000881 -0.000017996 0.000006086 39 1 0.000016903 0.000008233 -0.000011887 40 1 0.000004378 0.000024714 0.000002918 41 1 0.000000146 -0.000031039 -0.000006177 42 1 0.000007908 -0.000011485 0.000006655 43 16 0.000022481 0.000057241 -0.000018108 44 16 0.000004189 0.000006309 0.000034113 45 6 -0.000020532 -0.000017721 0.000030687 46 6 -0.000008862 0.000040721 -0.000008983 47 1 0.000009267 0.000008919 0.000005182 48 1 0.000003574 0.000027130 0.000002039 49 1 0.000008216 0.000016595 0.000006596 50 1 0.000002015 0.000020975 0.000016004 51 1 0.000000032 0.000014316 -0.000007289 52 1 0.000010491 -0.000008579 -0.000012553 53 1 0.000000749 0.000000438 -0.000001527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059967 RMS 0.000016936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051293 RMS 0.000014972 Search for a local minimum. Step number 13 out of a maximum of 318 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 4 3 6 5 7 8 9 10 11 12 13 DE= -1.61D-06 DEPred=-1.83D-06 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 3.3606D-01 4.8149D-02 Trust test= 8.79D-01 RLast= 1.60D-02 DXMaxT set to 2.00D-01 ITU= 1 1 1 1 1 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00231 0.00234 0.00289 0.00341 0.00373 Eigenvalues --- 0.00454 0.00601 0.00728 0.00937 0.01033 Eigenvalues --- 0.01117 0.01407 0.01578 0.01849 0.01946 Eigenvalues --- 0.02256 0.02678 0.02878 0.02962 0.03449 Eigenvalues --- 0.03501 0.03625 0.03807 0.04012 0.04239 Eigenvalues --- 0.04297 0.04389 0.04441 0.04675 0.04741 Eigenvalues --- 0.04756 0.04885 0.04934 0.05030 0.05162 Eigenvalues --- 0.05209 0.05214 0.05311 0.05432 0.05521 Eigenvalues --- 0.05581 0.05589 0.05601 0.05690 0.05760 Eigenvalues --- 0.05831 0.05877 0.06093 0.06308 0.06462 Eigenvalues --- 0.06875 0.06988 0.07428 0.07684 0.07959 Eigenvalues --- 0.08093 0.08131 0.08217 0.08418 0.08690 Eigenvalues --- 0.08832 0.08993 0.09071 0.09442 0.09879 Eigenvalues --- 0.10025 0.10179 0.10337 0.10651 0.10932 Eigenvalues --- 0.11010 0.11342 0.11716 0.11906 0.12315 Eigenvalues --- 0.12852 0.14472 0.15655 0.15840 0.15898 Eigenvalues --- 0.15966 0.15996 0.16000 0.16000 0.16019 Eigenvalues --- 0.16096 0.16205 0.16583 0.17247 0.18042 Eigenvalues --- 0.19546 0.19746 0.20115 0.20334 0.20734 Eigenvalues --- 0.21045 0.21440 0.22974 0.23807 0.24179 Eigenvalues --- 0.24630 0.24921 0.25234 0.25557 0.25791 Eigenvalues --- 0.26091 0.26918 0.27296 0.27474 0.27767 Eigenvalues --- 0.27905 0.28268 0.28769 0.28959 0.29335 Eigenvalues --- 0.29443 0.29755 0.30180 0.30996 0.32347 Eigenvalues --- 0.33353 0.33487 0.33738 0.33753 0.33777 Eigenvalues --- 0.33879 0.33925 0.33959 0.33968 0.33982 Eigenvalues --- 0.34024 0.34040 0.34064 0.34080 0.34093 Eigenvalues --- 0.34102 0.34136 0.34151 0.34206 0.34213 Eigenvalues --- 0.34253 0.34340 0.34348 0.34504 0.34594 Eigenvalues --- 0.34679 0.35040 0.35089 0.35273 0.35729 Eigenvalues --- 0.39588 0.53886 0.87396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.17081605D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50276 0.27207 0.16755 0.03947 0.01816 Iteration 1 RMS(Cart)= 0.00074788 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97458 0.00000 0.00005 -0.00006 -0.00001 2.97457 R2 2.88301 0.00001 -0.00003 0.00007 0.00004 2.88305 R3 2.92677 0.00003 0.00002 0.00003 0.00005 2.92683 R4 2.89346 -0.00002 -0.00003 -0.00002 -0.00005 2.89341 R5 2.93010 -0.00001 -0.00013 0.00004 -0.00009 2.93001 R6 2.95761 -0.00002 0.00000 -0.00002 -0.00002 2.95759 R7 2.07241 0.00001 0.00003 -0.00001 0.00002 2.07243 R8 2.53359 0.00001 0.00009 -0.00005 0.00004 2.53363 R9 2.87022 0.00001 0.00009 -0.00002 0.00007 2.87029 R10 2.94837 -0.00001 -0.00007 0.00005 -0.00002 2.94835 R11 2.05937 -0.00002 -0.00002 -0.00001 -0.00003 2.05934 R12 2.06545 0.00001 0.00002 -0.00001 0.00001 2.06546 R13 2.83394 -0.00001 -0.00001 0.00002 0.00001 2.83395 R14 2.05666 0.00001 0.00002 0.00000 0.00001 2.05667 R15 2.91863 0.00004 0.00010 -0.00001 0.00009 2.91872 R16 2.05820 -0.00003 -0.00005 0.00000 -0.00005 2.05816 R17 2.07267 0.00000 0.00001 -0.00001 0.00000 2.07267 R18 2.95410 -0.00002 0.00013 -0.00014 -0.00001 2.95409 R19 2.07027 0.00001 0.00007 -0.00005 0.00002 2.07029 R20 2.06159 -0.00001 -0.00008 0.00007 -0.00001 2.06157 R21 3.03112 -0.00001 0.00012 -0.00015 -0.00002 3.03110 R22 2.95306 0.00005 -0.00004 0.00012 0.00008 2.95314 R23 2.06675 0.00000 0.00005 -0.00004 0.00001 2.06676 R24 2.93958 0.00001 -0.00007 0.00004 -0.00002 2.93956 R25 2.31754 0.00001 0.00005 -0.00005 0.00000 2.31755 R26 2.95406 -0.00004 -0.00016 0.00007 -0.00008 2.95397 R27 2.90935 0.00001 -0.00001 0.00002 0.00001 2.90936 R28 2.90231 -0.00001 -0.00004 0.00000 -0.00004 2.90227 R29 3.52952 0.00000 0.00015 -0.00019 -0.00005 3.52947 R30 3.60077 -0.00001 0.00000 -0.00006 -0.00006 3.60071 R31 2.91624 -0.00002 0.00001 -0.00005 -0.00004 2.91619 R32 2.06649 0.00003 0.00007 -0.00002 0.00004 2.06654 R33 2.06628 -0.00001 -0.00005 0.00004 -0.00002 2.06626 R34 2.90718 -0.00003 -0.00009 0.00004 -0.00005 2.90712 R35 2.06809 0.00001 0.00002 -0.00001 0.00002 2.06810 R36 2.07254 -0.00001 -0.00001 0.00000 -0.00002 2.07253 R37 2.06905 0.00001 0.00002 -0.00001 0.00001 2.06906 R38 2.06343 0.00000 0.00001 -0.00001 0.00001 2.06344 R39 2.06059 -0.00001 0.00000 -0.00002 -0.00002 2.06057 R40 2.06829 0.00001 0.00001 0.00000 0.00001 2.06830 R41 2.06747 0.00000 0.00000 0.00000 0.00000 2.06748 R42 2.06161 -0.00002 0.00000 -0.00002 -0.00002 2.06159 R43 2.07044 0.00000 0.00001 0.00001 0.00001 2.07045 R44 2.06896 0.00000 0.00001 -0.00002 0.00000 2.06895 R45 2.06958 0.00000 -0.00001 0.00000 -0.00001 2.06957 R46 2.05716 0.00000 0.00000 0.00000 0.00001 2.05716 R47 2.06962 0.00001 0.00002 -0.00001 0.00001 2.06963 R48 2.07174 -0.00002 -0.00002 -0.00001 -0.00003 2.07170 R49 2.05784 0.00002 0.00001 0.00001 0.00002 2.05786 R50 3.45175 -0.00002 0.00009 -0.00014 -0.00005 3.45170 R51 3.47541 0.00001 -0.00017 0.00020 0.00004 3.47544 R52 2.87724 0.00000 -0.00007 0.00008 0.00001 2.87724 R53 2.06641 -0.00001 -0.00002 0.00001 -0.00001 2.06640 R54 2.06682 0.00001 -0.00002 0.00003 0.00001 2.06683 R55 2.06728 0.00000 0.00002 -0.00001 0.00001 2.06729 R56 2.06470 -0.00001 0.00000 -0.00002 -0.00002 2.06468 A1 1.66144 -0.00002 0.00005 0.00005 0.00010 1.66153 A2 1.93020 0.00000 0.00006 0.00004 0.00009 1.93029 A3 1.99751 0.00003 -0.00004 -0.00002 -0.00006 1.99746 A4 1.97122 0.00003 0.00014 0.00000 0.00015 1.97136 A5 2.03890 -0.00001 -0.00009 -0.00006 -0.00015 2.03875 A6 1.86175 -0.00002 -0.00010 0.00000 -0.00010 1.86165 A7 1.79050 0.00003 -0.00001 0.00007 0.00005 1.79055 A8 1.98302 0.00001 0.00001 -0.00007 -0.00006 1.98296 A9 1.92421 -0.00001 -0.00004 0.00009 0.00005 1.92426 A10 1.95155 -0.00005 -0.00009 -0.00006 -0.00015 1.95140 A11 1.95476 0.00000 0.00002 -0.00007 -0.00005 1.95471 A12 1.86189 0.00002 0.00011 0.00004 0.00015 1.86204 A13 2.15190 0.00000 -0.00014 -0.00004 -0.00018 2.15172 A14 1.85859 0.00001 0.00009 0.00004 0.00013 1.85872 A15 2.21526 -0.00002 0.00000 -0.00004 -0.00004 2.21522 A16 1.81334 -0.00001 -0.00003 -0.00004 -0.00008 1.81327 A17 1.95095 -0.00001 -0.00008 0.00001 -0.00007 1.95088 A18 1.92457 0.00001 0.00013 -0.00008 0.00006 1.92463 A19 1.94583 0.00000 -0.00008 0.00005 -0.00003 1.94580 A20 1.94603 0.00002 0.00013 0.00000 0.00013 1.94616 A21 1.88367 0.00000 -0.00006 0.00006 -0.00001 1.88366 A22 2.21536 -0.00002 0.00000 0.00003 0.00002 2.21539 A23 2.05949 0.00001 0.00001 -0.00002 -0.00001 2.05948 A24 1.99587 0.00001 -0.00002 -0.00002 -0.00004 1.99583 A25 2.04976 0.00000 0.00006 -0.00011 -0.00005 2.04971 A26 1.91293 0.00002 -0.00004 0.00007 0.00003 1.91296 A27 1.85800 -0.00004 -0.00012 0.00003 -0.00009 1.85791 A28 1.94948 -0.00001 0.00008 0.00000 0.00008 1.94956 A29 1.81663 0.00003 0.00004 0.00003 0.00007 1.81670 A30 1.86316 0.00000 -0.00004 0.00000 -0.00004 1.86311 A31 1.91030 0.00005 0.00008 0.00005 0.00013 1.91043 A32 1.92912 -0.00002 -0.00002 -0.00002 -0.00004 1.92908 A33 1.94024 -0.00002 -0.00010 0.00006 -0.00004 1.94020 A34 1.87612 0.00000 0.00020 -0.00016 0.00004 1.87616 A35 1.93071 -0.00003 -0.00014 0.00005 -0.00009 1.93061 A36 1.87616 0.00001 -0.00001 0.00001 0.00000 1.87616 A37 1.99112 -0.00002 -0.00011 -0.00007 -0.00018 1.99094 A38 1.95574 0.00000 -0.00004 -0.00009 -0.00013 1.95561 A39 1.83874 0.00001 -0.00007 0.00020 0.00013 1.83887 A40 1.96996 0.00000 -0.00009 -0.00001 -0.00010 1.96986 A41 1.84300 0.00001 0.00014 0.00003 0.00017 1.84317 A42 1.85034 0.00000 0.00022 -0.00003 0.00018 1.85052 A43 2.15485 0.00002 0.00020 -0.00006 0.00014 2.15499 A44 2.06772 0.00003 -0.00008 0.00011 0.00004 2.06775 A45 2.04799 -0.00005 -0.00009 -0.00009 -0.00018 2.04781 A46 1.96177 -0.00003 -0.00010 -0.00013 -0.00023 1.96154 A47 1.95273 0.00001 0.00003 -0.00003 0.00000 1.95273 A48 1.88514 0.00003 0.00026 -0.00008 0.00018 1.88532 A49 1.81438 0.00000 -0.00010 -0.00002 -0.00012 1.81427 A50 1.99219 0.00002 0.00000 0.00025 0.00025 1.99244 A51 1.85527 -0.00003 -0.00011 0.00001 -0.00010 1.85517 A52 1.92836 -0.00003 -0.00008 -0.00009 -0.00018 1.92819 A53 1.92542 0.00004 0.00027 -0.00008 0.00019 1.92560 A54 1.92701 0.00001 0.00010 0.00002 0.00012 1.92713 A55 1.92489 -0.00001 -0.00001 -0.00003 -0.00004 1.92485 A56 1.91755 0.00000 -0.00018 0.00015 -0.00004 1.91751 A57 1.83881 -0.00001 -0.00010 0.00005 -0.00005 1.83876 A58 1.97127 0.00001 -0.00007 0.00003 -0.00004 1.97123 A59 1.86107 0.00000 0.00024 -0.00023 0.00001 1.86107 A60 1.91940 0.00000 0.00011 -0.00008 0.00004 1.91944 A61 1.89855 0.00000 -0.00008 0.00011 0.00003 1.89857 A62 1.93077 -0.00001 -0.00016 0.00013 -0.00004 1.93073 A63 1.87913 0.00000 -0.00002 0.00003 0.00001 1.87914 A64 2.03130 -0.00001 0.00001 -0.00006 -0.00005 2.03125 A65 1.86577 0.00000 0.00009 -0.00002 0.00007 1.86583 A66 1.89517 0.00000 0.00004 -0.00009 -0.00005 1.89512 A67 1.90794 0.00001 0.00004 0.00005 0.00010 1.90804 A68 1.91733 -0.00001 -0.00018 0.00010 -0.00008 1.91725 A69 1.83584 0.00000 0.00001 0.00002 0.00003 1.83586 A70 1.97388 0.00001 0.00000 -0.00005 -0.00004 1.97384 A71 1.92009 0.00000 0.00012 -0.00005 0.00007 1.92016 A72 1.89050 0.00000 -0.00001 0.00000 0.00000 1.89050 A73 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A74 1.92207 -0.00001 -0.00005 0.00005 0.00000 1.92207 A75 1.87198 0.00000 -0.00006 0.00004 -0.00002 1.87197 A76 1.96085 -0.00001 -0.00011 0.00008 -0.00003 1.96082 A77 1.95162 0.00002 0.00008 0.00000 0.00008 1.95170 A78 1.90601 0.00000 0.00009 -0.00010 -0.00001 1.90600 A79 1.89297 0.00000 0.00003 0.00000 0.00003 1.89300 A80 1.87402 0.00000 -0.00006 0.00003 -0.00003 1.87399 A81 1.87485 -0.00001 -0.00004 -0.00001 -0.00005 1.87480 A82 1.98452 0.00002 0.00009 0.00001 0.00010 1.98461 A83 1.92330 0.00001 0.00006 -0.00001 0.00005 1.92335 A84 1.91558 -0.00001 -0.00004 -0.00002 -0.00006 1.91551 A85 1.88028 -0.00001 -0.00004 0.00002 -0.00002 1.88025 A86 1.87466 -0.00001 -0.00003 0.00000 -0.00003 1.87463 A87 1.88214 0.00000 -0.00004 0.00001 -0.00003 1.88211 A88 1.91643 -0.00001 -0.00002 -0.00001 -0.00003 1.91640 A89 1.98191 0.00000 0.00000 0.00001 0.00001 1.98192 A90 1.93038 0.00000 0.00003 -0.00003 0.00000 1.93038 A91 1.87624 0.00000 0.00000 0.00001 0.00000 1.87625 A92 1.87765 0.00001 0.00000 0.00002 0.00002 1.87767 A93 1.87749 0.00000 -0.00001 0.00000 0.00000 1.87749 A94 1.80622 0.00000 0.00007 0.00006 0.00013 1.80635 A95 1.92099 -0.00001 -0.00018 0.00010 -0.00009 1.92091 A96 1.96551 0.00001 0.00022 -0.00014 0.00007 1.96559 A97 1.94787 -0.00001 -0.00011 0.00003 -0.00008 1.94779 A98 1.95448 0.00000 0.00004 -0.00005 -0.00001 1.95447 A99 1.87006 0.00000 -0.00004 0.00001 -0.00003 1.87004 A100 1.66458 0.00002 0.00011 -0.00016 -0.00005 1.66453 A101 1.72744 0.00001 0.00009 -0.00007 0.00002 1.72746 A102 1.86875 0.00000 -0.00002 0.00005 0.00003 1.86879 A103 1.92680 0.00000 -0.00015 0.00013 -0.00002 1.92678 A104 1.87279 0.00001 0.00009 -0.00001 0.00009 1.87287 A105 1.94323 -0.00001 0.00000 -0.00008 -0.00007 1.94315 A106 1.94998 0.00000 0.00005 -0.00005 0.00000 1.94998 A107 1.90099 0.00000 0.00003 -0.00005 -0.00002 1.90097 A108 1.88557 0.00000 0.00011 -0.00006 0.00005 1.88562 A109 1.87633 0.00000 -0.00009 0.00011 0.00002 1.87635 A110 1.91662 0.00000 0.00003 -0.00010 -0.00007 1.91655 A111 1.94644 0.00001 0.00012 -0.00006 0.00005 1.94650 A112 1.93317 0.00000 -0.00009 0.00004 -0.00005 1.93312 A113 1.90470 0.00000 -0.00007 0.00008 0.00000 1.90470 D1 0.87299 -0.00001 0.00006 -0.00010 -0.00004 0.87295 D2 -1.23675 0.00003 0.00017 -0.00003 0.00013 -1.23661 D3 2.95759 0.00000 0.00005 -0.00010 -0.00005 2.95754 D4 -1.16712 -0.00003 -0.00014 -0.00013 -0.00027 -1.16739 D5 3.00633 0.00000 -0.00003 -0.00007 -0.00010 3.00623 D6 0.91748 -0.00003 -0.00015 -0.00013 -0.00028 0.91720 D7 3.01304 -0.00002 -0.00003 -0.00014 -0.00017 3.01287 D8 0.90330 0.00002 0.00008 -0.00008 0.00000 0.90330 D9 -1.18555 -0.00001 -0.00004 -0.00014 -0.00018 -1.18573 D10 1.94691 0.00002 0.00030 0.00005 0.00035 1.94726 D11 -0.85838 0.00003 0.00043 0.00018 0.00061 -0.85778 D12 -2.32986 0.00002 0.00044 0.00011 0.00055 -2.32931 D13 1.14803 0.00003 0.00056 0.00024 0.00080 1.14884 D14 -0.16098 0.00000 0.00035 0.00006 0.00042 -0.16056 D15 -2.96627 0.00002 0.00048 0.00019 0.00067 -2.96560 D16 1.03403 -0.00001 0.00002 0.00028 0.00030 1.03433 D17 -1.07887 -0.00001 -0.00003 0.00026 0.00023 -1.07863 D18 3.13408 0.00000 0.00001 0.00027 0.00028 3.13436 D19 -0.80397 0.00000 -0.00014 0.00020 0.00006 -0.80391 D20 -2.91687 -0.00001 -0.00019 0.00018 -0.00001 -2.91688 D21 1.29608 0.00000 -0.00015 0.00019 0.00004 1.29612 D22 -3.06692 0.00001 -0.00005 0.00027 0.00022 -3.06670 D23 1.10337 0.00000 -0.00010 0.00025 0.00016 1.10352 D24 -0.96687 0.00001 -0.00006 0.00027 0.00020 -0.96667 D25 1.15835 0.00000 -0.00007 0.00005 -0.00002 1.15833 D26 -0.94259 0.00000 -0.00005 0.00004 -0.00001 -0.94260 D27 -3.05526 0.00000 -0.00007 0.00006 -0.00001 -3.05527 D28 3.07742 -0.00001 -0.00009 0.00007 -0.00003 3.07740 D29 0.97649 -0.00001 -0.00008 0.00006 -0.00002 0.97647 D30 -1.13619 -0.00001 -0.00009 0.00007 -0.00002 -1.13621 D31 -0.98224 0.00000 -0.00005 0.00002 -0.00003 -0.98227 D32 -3.08318 0.00000 -0.00003 0.00001 -0.00002 -3.08320 D33 1.08733 0.00000 -0.00004 0.00003 -0.00002 1.08731 D34 -0.59670 -0.00002 -0.00045 0.00000 -0.00044 -0.59715 D35 -2.69715 0.00000 -0.00029 -0.00003 -0.00032 -2.69747 D36 1.49059 0.00000 -0.00025 -0.00006 -0.00031 1.49028 D37 1.53455 -0.00001 -0.00049 -0.00007 -0.00056 1.53399 D38 -0.56590 0.00000 -0.00033 -0.00011 -0.00044 -0.56634 D39 -2.66134 0.00001 -0.00029 -0.00013 -0.00043 -2.66177 D40 -2.65985 -0.00002 -0.00040 -0.00011 -0.00050 -2.66035 D41 1.52290 -0.00001 -0.00024 -0.00014 -0.00038 1.52251 D42 -0.57255 0.00000 -0.00020 -0.00017 -0.00037 -0.57292 D43 1.24781 -0.00002 -0.00072 -0.00018 -0.00090 1.24692 D44 -1.00086 -0.00002 -0.00085 -0.00014 -0.00099 -1.00185 D45 -3.00973 -0.00001 -0.00072 -0.00019 -0.00091 -3.01064 D46 -0.76886 -0.00003 -0.00065 -0.00018 -0.00083 -0.76969 D47 -3.01753 -0.00003 -0.00078 -0.00014 -0.00092 -3.01845 D48 1.25678 -0.00002 -0.00065 -0.00019 -0.00084 1.25594 D49 -2.91146 -0.00001 -0.00069 -0.00009 -0.00077 -2.91223 D50 1.12306 -0.00001 -0.00082 -0.00005 -0.00087 1.12219 D51 -0.88582 0.00000 -0.00069 -0.00009 -0.00079 -0.88660 D52 -2.62374 -0.00001 -0.00002 0.00028 0.00026 -2.62348 D53 0.33855 -0.00001 -0.00014 0.00015 0.00001 0.33856 D54 0.11089 -0.00002 -0.00016 0.00014 -0.00002 0.11087 D55 3.07318 -0.00002 -0.00028 0.00001 -0.00028 3.07291 D56 0.51684 -0.00003 -0.00067 -0.00018 -0.00085 0.51599 D57 -1.56689 -0.00001 -0.00050 -0.00029 -0.00079 -1.56768 D58 2.63092 -0.00002 -0.00047 -0.00028 -0.00075 2.63017 D59 -2.27247 -0.00001 -0.00051 -0.00004 -0.00056 -2.27303 D60 1.92699 0.00000 -0.00034 -0.00016 -0.00049 1.92649 D61 -0.15839 0.00000 -0.00030 -0.00014 -0.00045 -0.15884 D62 0.06470 0.00002 0.00067 0.00008 0.00076 0.06546 D63 2.12986 0.00001 0.00045 0.00024 0.00069 2.13055 D64 -2.05681 0.00001 0.00035 0.00025 0.00059 -2.05622 D65 2.16860 0.00001 0.00052 0.00009 0.00061 2.16921 D66 -2.04943 0.00000 0.00030 0.00025 0.00055 -2.04888 D67 0.04709 -0.00001 0.00019 0.00026 0.00045 0.04754 D68 -2.00793 0.00001 0.00047 0.00020 0.00067 -2.00726 D69 0.05723 0.00000 0.00025 0.00036 0.00061 0.05784 D70 2.15375 0.00000 0.00014 0.00036 0.00051 2.15425 D71 2.06835 -0.00002 -0.00014 0.00001 -0.00013 2.06823 D72 -2.15170 0.00001 0.00014 -0.00016 -0.00002 -2.15173 D73 -0.06966 0.00000 0.00005 -0.00012 -0.00007 -0.06974 D74 -0.89952 -0.00002 -0.00002 0.00014 0.00012 -0.89940 D75 1.16361 0.00001 0.00026 -0.00004 0.00022 1.16383 D76 -3.03753 0.00000 0.00017 0.00000 0.00017 -3.03736 D77 -2.22405 -0.00004 -0.00003 -0.00027 -0.00030 -2.22435 D78 1.09240 -0.00004 -0.00024 0.00002 -0.00022 1.09217 D79 0.00720 -0.00002 0.00005 -0.00028 -0.00023 0.00698 D80 -2.95954 -0.00002 -0.00016 0.00001 -0.00015 -2.95969 D81 2.01104 -0.00002 0.00006 -0.00027 -0.00021 2.01084 D82 -0.95570 -0.00002 -0.00015 0.00002 -0.00013 -0.95583 D83 -0.81240 0.00000 -0.00003 -0.00026 -0.00029 -0.81268 D84 -3.07822 0.00002 0.00023 -0.00010 0.00013 -3.07808 D85 1.20079 0.00001 0.00004 -0.00013 -0.00009 1.20069 D86 -2.90827 -0.00001 -0.00017 -0.00017 -0.00034 -2.90861 D87 1.10909 0.00001 0.00009 -0.00001 0.00008 1.10917 D88 -0.89509 0.00000 -0.00010 -0.00004 -0.00014 -0.89523 D89 1.33130 -0.00001 -0.00019 -0.00012 -0.00031 1.33099 D90 -0.93452 0.00001 0.00007 0.00004 0.00011 -0.93441 D91 -2.93871 0.00000 -0.00013 0.00001 -0.00012 -2.93882 D92 -0.35212 0.00000 0.00017 0.00029 0.00047 -0.35165 D93 -2.38597 0.00002 0.00035 0.00041 0.00076 -2.38521 D94 1.86120 0.00003 0.00031 0.00046 0.00077 1.86197 D95 1.90659 -0.00001 -0.00007 0.00009 0.00003 1.90662 D96 -0.12726 0.00000 0.00011 0.00021 0.00032 -0.12694 D97 -2.16327 0.00002 0.00007 0.00026 0.00033 -2.16294 D98 -2.36280 -0.00001 0.00023 0.00006 0.00030 -2.36250 D99 1.88653 0.00001 0.00040 0.00019 0.00059 1.88712 D100 -0.14947 0.00002 0.00036 0.00023 0.00060 -0.14888 D101 1.47262 -0.00002 -0.00046 -0.00044 -0.00091 1.47172 D102 -0.66038 -0.00002 -0.00058 -0.00029 -0.00087 -0.66125 D103 -2.68574 -0.00003 -0.00068 -0.00031 -0.00099 -2.68674 D104 -0.80409 0.00001 -0.00020 -0.00026 -0.00045 -0.80455 D105 -2.93710 0.00001 -0.00031 -0.00010 -0.00041 -2.93751 D106 1.32072 -0.00001 -0.00042 -0.00012 -0.00054 1.32019 D107 -2.81348 0.00000 -0.00044 -0.00027 -0.00071 -2.81420 D108 1.33669 0.00000 -0.00056 -0.00012 -0.00068 1.33602 D109 -0.68867 -0.00001 -0.00067 -0.00013 -0.00080 -0.68947 D110 2.26477 0.00002 0.00042 0.00030 0.00071 2.26548 D111 -1.90330 0.00002 0.00033 0.00019 0.00052 -1.90278 D112 0.11011 -0.00001 0.00014 0.00031 0.00045 0.11056 D113 -1.04984 0.00003 0.00063 0.00003 0.00066 -1.04918 D114 1.06528 0.00002 0.00054 -0.00008 0.00046 1.06574 D115 3.07869 0.00000 0.00035 0.00005 0.00039 3.07909 D116 0.85172 0.00000 -0.00006 0.00010 0.00004 0.85176 D117 -1.28554 -0.00001 -0.00019 0.00008 -0.00011 -1.28565 D118 3.02513 -0.00002 -0.00026 0.00011 -0.00015 3.02498 D119 -1.26943 0.00003 0.00011 0.00027 0.00038 -1.26905 D120 2.87649 0.00002 -0.00002 0.00026 0.00024 2.87673 D121 0.90398 0.00001 -0.00009 0.00029 0.00020 0.90418 D122 2.90569 0.00002 0.00021 -0.00001 0.00020 2.90589 D123 0.76843 0.00001 0.00008 -0.00002 0.00006 0.76849 D124 -1.20408 0.00000 0.00000 0.00001 0.00001 -1.20407 D125 -1.06672 0.00000 0.00006 -0.00034 -0.00028 -1.06700 D126 3.08311 0.00000 0.00004 -0.00039 -0.00035 3.08276 D127 1.01055 0.00000 -0.00003 -0.00031 -0.00034 1.01021 D128 1.12880 0.00001 0.00013 -0.00039 -0.00025 1.12855 D129 -1.00456 0.00000 0.00011 -0.00044 -0.00032 -1.00489 D130 -3.07712 0.00000 0.00005 -0.00036 -0.00031 -3.07743 D131 3.11815 0.00000 -0.00005 -0.00027 -0.00032 3.11782 D132 0.98478 -0.00001 -0.00008 -0.00032 -0.00040 0.98439 D133 -1.08777 -0.00001 -0.00014 -0.00025 -0.00038 -1.08816 D134 1.10638 0.00000 0.00026 0.00001 0.00026 1.10664 D135 -0.97799 -0.00001 0.00024 0.00001 0.00025 -0.97774 D136 -3.01059 -0.00001 0.00008 0.00013 0.00021 -3.01037 D137 -3.04349 0.00002 0.00054 -0.00018 0.00036 -3.04314 D138 1.15532 0.00002 0.00052 -0.00018 0.00034 1.15566 D139 -0.87727 0.00001 0.00036 -0.00005 0.00031 -0.87697 D140 -1.02401 0.00000 0.00031 -0.00005 0.00025 -1.02376 D141 -3.10839 0.00000 0.00029 -0.00005 0.00024 -3.10814 D142 1.14221 0.00000 0.00013 0.00007 0.00021 1.14241 D143 -2.62399 -0.00002 -0.00004 -0.00059 -0.00063 -2.62461 D144 1.52415 0.00000 -0.00011 -0.00040 -0.00050 1.52364 D145 -0.54417 0.00001 0.00017 -0.00058 -0.00041 -0.54459 D146 2.22255 0.00004 0.00022 0.00058 0.00080 2.22335 D147 -1.92944 0.00001 0.00006 0.00057 0.00063 -1.92880 D148 0.14380 -0.00001 -0.00010 0.00064 0.00055 0.14435 D149 -0.39153 -0.00001 -0.00020 0.00027 0.00007 -0.39147 D150 1.71499 -0.00001 -0.00012 0.00021 0.00008 1.71508 D151 -2.52710 -0.00001 -0.00013 0.00023 0.00010 -2.52700 D152 1.67108 -0.00001 -0.00001 0.00007 0.00007 1.67114 D153 -2.50558 0.00000 0.00008 0.00001 0.00008 -2.50550 D154 -0.46449 0.00000 0.00007 0.00003 0.00010 -0.46439 D155 -2.55151 -0.00001 -0.00018 0.00025 0.00008 -2.55143 D156 -0.44498 0.00000 -0.00009 0.00019 0.00009 -0.44488 D157 1.59612 0.00000 -0.00010 0.00021 0.00011 1.59623 D158 -0.58668 -0.00001 0.00011 -0.00035 -0.00024 -0.58693 D159 -2.71427 -0.00001 -0.00004 -0.00026 -0.00030 -2.71457 D160 1.53116 -0.00001 0.00006 -0.00034 -0.00028 1.53088 D161 1.52835 0.00000 0.00026 -0.00038 -0.00011 1.52824 D162 -0.59924 0.00000 0.00012 -0.00029 -0.00017 -0.59941 D163 -2.63700 0.00000 0.00022 -0.00037 -0.00015 -2.63714 D164 -2.74873 0.00001 0.00020 -0.00027 -0.00007 -2.74880 D165 1.40687 0.00000 0.00005 -0.00018 -0.00013 1.40674 D166 -0.63089 0.00000 0.00015 -0.00026 -0.00011 -0.63099 D167 0.87618 -0.00001 -0.00021 0.00032 0.00011 0.87628 D168 -1.24183 0.00000 -0.00011 0.00030 0.00019 -1.24164 D169 2.97201 0.00000 -0.00012 0.00029 0.00017 2.97219 D170 0.42049 0.00000 0.00000 -0.00052 -0.00052 0.41998 D171 2.52330 0.00001 0.00015 -0.00057 -0.00042 2.52288 D172 -1.68967 0.00001 0.00003 -0.00048 -0.00045 -1.69011 D173 -0.85439 0.00001 0.00016 0.00012 0.00028 -0.85411 D174 -2.91274 0.00001 0.00013 0.00007 0.00020 -2.91254 D175 1.24543 0.00000 0.00020 -0.00001 0.00019 1.24562 D176 1.25322 0.00001 -0.00004 0.00027 0.00023 1.25345 D177 -0.80513 0.00000 -0.00007 0.00022 0.00016 -0.80498 D178 -2.93015 0.00000 0.00001 0.00014 0.00015 -2.93000 D179 -2.90013 0.00000 0.00003 0.00012 0.00016 -2.89998 D180 1.32470 0.00000 0.00001 0.00007 0.00008 1.32478 D181 -0.80031 -0.00001 0.00008 -0.00001 0.00007 -0.80025 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003111 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-4.124328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.744229 -0.568718 0.658731 2 6 0 -3.734795 0.658641 -0.326767 3 6 0 -2.530971 -1.254102 0.037563 4 6 0 -3.652880 -0.024276 -1.716356 5 6 0 -1.351490 -1.371879 0.664088 6 6 0 -2.540741 1.642648 -0.091240 7 6 0 0.004964 -1.432357 0.027412 8 6 0 0.862826 -0.219176 0.513195 9 6 0 -1.130391 1.160086 -0.495699 10 6 0 0.093692 1.187512 0.463783 11 6 0 2.260271 -0.171992 -0.184696 12 6 0 2.158154 0.534608 -1.544480 13 6 0 0.997641 2.325914 -0.111049 14 6 0 1.737540 2.014414 -1.423353 15 8 0 -0.914730 0.908706 -1.676519 16 1 0 -4.653993 1.245485 -0.211026 17 1 0 -1.334593 -1.260558 1.746590 18 1 0 0.529059 -2.346913 0.325982 19 1 0 -0.070630 -1.438084 -1.060889 20 1 0 1.060319 -0.409495 1.571926 21 6 0 -0.247370 1.594880 1.908771 22 1 0 1.398028 -0.001519 -2.119509 23 1 0 3.105456 0.446364 -2.083367 24 1 0 1.727211 2.575680 0.665510 25 1 0 0.387277 3.228919 -0.232963 26 1 0 2.620308 2.660220 -1.472916 27 1 0 1.106046 2.262815 -2.278814 28 6 0 -5.048989 -1.387396 0.496934 29 1 0 -5.198672 -1.779756 -0.509947 30 1 0 -5.917647 -0.767952 0.746206 31 1 0 -5.037755 -2.240780 1.182712 32 6 0 -3.642325 -0.193101 2.139566 33 1 0 -4.543682 0.346990 2.448198 34 1 0 -2.786725 0.439238 2.370119 35 1 0 -3.566175 -1.091861 2.760770 36 6 0 -2.775591 -1.288959 -1.461096 37 1 0 -2.563223 2.005408 0.935455 38 1 0 -2.721418 2.510508 -0.737122 39 1 0 -3.304991 -2.209240 -1.734391 40 1 0 -1.851570 -1.267085 -2.036918 41 1 0 -3.202491 0.629979 -2.462460 42 1 0 -4.652929 -0.294087 -2.065276 43 16 0 2.935778 -1.899681 -0.401824 44 16 0 3.524752 0.728975 0.919815 45 6 0 4.692697 -1.409959 -0.303148 46 6 0 4.847396 -0.548703 0.942857 47 1 0 4.987185 -0.863650 -1.203454 48 1 0 5.283178 -2.328168 -0.236502 49 1 0 5.808847 -0.026918 0.953319 50 1 0 4.759770 -1.156104 1.846807 51 1 0 -0.900863 0.873138 2.399715 52 1 0 -0.723639 2.579356 1.952337 53 1 0 0.675218 1.651208 2.494114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5036781 0.1480650 0.1406384 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2533.5955061577 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2533.5145123154 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.42D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000276 -0.000021 -0.000015 Ang= 0.03 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= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2201 118. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2499 1323. Error on total polarization charges = 0.01172 SCF Done: E(RB3LYP) = -1651.88157369 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002881 -0.000006342 -0.000001203 2 6 -0.000001108 -0.000012409 -0.000013190 3 6 0.000005543 -0.000000891 0.000013836 4 6 -0.000002663 -0.000008132 -0.000003569 5 6 -0.000000862 0.000009666 -0.000014688 6 6 -0.000003638 -0.000009423 -0.000008080 7 6 -0.000007863 0.000008716 -0.000011518 8 6 0.000005815 -0.000000236 0.000023747 9 6 0.000019230 0.000006807 0.000000131 10 6 -0.000002650 -0.000003872 -0.000005139 11 6 -0.000012853 0.000014264 -0.000017201 12 6 0.000010589 0.000002233 0.000016307 13 6 0.000005545 -0.000001070 0.000013235 14 6 0.000003561 0.000000229 -0.000001526 15 8 0.000003900 -0.000009725 0.000004179 16 1 -0.000001609 -0.000014665 -0.000005267 17 1 -0.000000652 0.000004023 -0.000008493 18 1 -0.000013955 0.000004422 -0.000001462 19 1 0.000003711 -0.000006790 -0.000006960 20 1 -0.000010034 0.000005618 -0.000003422 21 6 0.000002726 0.000006455 0.000003782 22 1 0.000003569 0.000007470 0.000013950 23 1 0.000010009 0.000002469 0.000016728 24 1 0.000000808 -0.000000161 0.000004906 25 1 0.000001916 -0.000002141 0.000003082 26 1 0.000011568 0.000000608 0.000010930 27 1 0.000008439 -0.000006196 0.000007300 28 6 -0.000001660 -0.000007697 -0.000006962 29 1 -0.000004040 -0.000004146 -0.000006722 30 1 -0.000005919 -0.000010988 -0.000010223 31 1 -0.000006184 -0.000003371 -0.000011700 32 6 -0.000006257 -0.000004079 -0.000009846 33 1 -0.000007112 -0.000006867 -0.000012211 34 1 -0.000006093 -0.000004310 -0.000008280 35 1 -0.000007419 -0.000002556 -0.000012650 36 6 -0.000003031 -0.000005446 0.000000658 37 1 -0.000001890 -0.000006039 -0.000009479 38 1 0.000001632 -0.000010836 -0.000000481 39 1 0.000001728 -0.000002854 -0.000002264 40 1 0.000000433 -0.000001723 0.000003584 41 1 0.000002128 -0.000011446 -0.000000230 42 1 0.000000965 -0.000014319 -0.000001757 43 16 0.000011663 0.000023158 0.000001073 44 16 0.000001066 -0.000004164 0.000018364 45 6 -0.000009543 -0.000005828 0.000020444 46 6 -0.000005783 0.000027908 -0.000011175 47 1 0.000005559 0.000013676 0.000009785 48 1 0.000005674 0.000022538 0.000007346 49 1 0.000002775 0.000015520 0.000011307 50 1 0.000001941 0.000016722 0.000009200 51 1 -0.000007791 0.000000038 -0.000005901 52 1 0.000001930 -0.000007454 -0.000000369 53 1 -0.000000935 0.000003634 -0.000001909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027908 RMS 0.000008778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022072 RMS 0.000003794 Search for a local minimum. Step number 14 out of a maximum of 318 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 4 3 6 5 7 8 9 10 11 12 13 14 DE= -3.49D-07 DEPred=-4.12D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 5.79D-03 DXMaxT set to 2.00D-01 ITU= 0 1 1 1 1 1 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00240 0.00288 0.00359 0.00370 Eigenvalues --- 0.00454 0.00600 0.00737 0.00953 0.01044 Eigenvalues --- 0.01117 0.01415 0.01577 0.01848 0.02015 Eigenvalues --- 0.02287 0.02666 0.02864 0.02986 0.03462 Eigenvalues --- 0.03532 0.03627 0.03802 0.04026 0.04234 Eigenvalues --- 0.04287 0.04380 0.04580 0.04666 0.04752 Eigenvalues --- 0.04762 0.04890 0.04953 0.05030 0.05156 Eigenvalues --- 0.05210 0.05214 0.05299 0.05431 0.05528 Eigenvalues --- 0.05580 0.05588 0.05601 0.05691 0.05736 Eigenvalues --- 0.05860 0.05899 0.06050 0.06320 0.06461 Eigenvalues --- 0.06874 0.06997 0.07418 0.07654 0.07956 Eigenvalues --- 0.08124 0.08166 0.08245 0.08416 0.08766 Eigenvalues --- 0.08835 0.08985 0.09066 0.09437 0.09841 Eigenvalues --- 0.10061 0.10170 0.10331 0.10644 0.10927 Eigenvalues --- 0.10987 0.11333 0.11684 0.11915 0.12316 Eigenvalues --- 0.12870 0.14416 0.15627 0.15817 0.15887 Eigenvalues --- 0.15967 0.15997 0.16000 0.16000 0.16014 Eigenvalues --- 0.16069 0.16218 0.16584 0.17342 0.18034 Eigenvalues --- 0.19473 0.19738 0.20072 0.20323 0.20857 Eigenvalues --- 0.21100 0.21459 0.22919 0.23853 0.24125 Eigenvalues --- 0.24607 0.24772 0.25350 0.25602 0.25799 Eigenvalues --- 0.26136 0.26956 0.27299 0.27668 0.27773 Eigenvalues --- 0.28014 0.28261 0.28770 0.28965 0.29345 Eigenvalues --- 0.29454 0.29824 0.30221 0.31013 0.32329 Eigenvalues --- 0.33332 0.33530 0.33707 0.33754 0.33799 Eigenvalues --- 0.33847 0.33925 0.33953 0.33969 0.33979 Eigenvalues --- 0.34021 0.34041 0.34064 0.34088 0.34089 Eigenvalues --- 0.34097 0.34136 0.34151 0.34197 0.34212 Eigenvalues --- 0.34272 0.34338 0.34356 0.34535 0.34584 Eigenvalues --- 0.34724 0.35051 0.35091 0.35283 0.35715 Eigenvalues --- 0.39809 0.53960 0.87300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.34577451D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.73067 0.14166 0.07775 0.04274 0.00718 Iteration 1 RMS(Cart)= 0.00017885 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97457 -0.00001 0.00002 -0.00005 -0.00003 2.97453 R2 2.88305 0.00000 -0.00001 0.00002 0.00000 2.88306 R3 2.92683 0.00000 -0.00001 0.00002 0.00001 2.92683 R4 2.89341 0.00000 0.00001 -0.00001 -0.00001 2.89340 R5 2.93001 0.00000 0.00000 0.00001 0.00001 2.93002 R6 2.95759 0.00000 0.00001 0.00000 0.00001 2.95760 R7 2.07243 0.00000 0.00000 0.00000 0.00001 2.07243 R8 2.53363 0.00002 0.00001 0.00002 0.00003 2.53366 R9 2.87029 0.00000 0.00001 -0.00001 0.00000 2.87029 R10 2.94835 0.00000 -0.00001 0.00002 0.00000 2.94835 R11 2.05934 0.00000 0.00000 -0.00001 -0.00001 2.05934 R12 2.06546 0.00000 0.00000 0.00001 0.00001 2.06547 R13 2.83395 0.00000 0.00000 0.00001 0.00001 2.83396 R14 2.05667 0.00000 0.00000 0.00001 0.00001 2.05668 R15 2.91872 0.00000 -0.00001 0.00000 0.00000 2.91871 R16 2.05816 0.00000 0.00000 0.00000 0.00000 2.05815 R17 2.07267 0.00000 0.00001 0.00000 0.00000 2.07267 R18 2.95409 0.00000 0.00006 -0.00006 0.00000 2.95409 R19 2.07029 0.00001 0.00001 0.00002 0.00003 2.07032 R20 2.06157 -0.00001 -0.00002 -0.00001 -0.00003 2.06154 R21 3.03110 0.00002 0.00006 0.00000 0.00006 3.03116 R22 2.95314 0.00001 -0.00001 0.00006 0.00005 2.95319 R23 2.06676 0.00000 0.00001 0.00000 0.00001 2.06676 R24 2.93956 -0.00001 0.00000 -0.00002 -0.00002 2.93954 R25 2.31755 0.00000 0.00001 -0.00001 0.00000 2.31754 R26 2.95397 0.00000 -0.00002 0.00000 -0.00002 2.95396 R27 2.90936 0.00000 0.00000 -0.00001 -0.00001 2.90935 R28 2.90227 0.00002 0.00001 0.00004 0.00005 2.90231 R29 3.52947 0.00000 0.00005 -0.00006 -0.00002 3.52946 R30 3.60071 -0.00001 0.00002 -0.00005 -0.00004 3.60067 R31 2.91619 0.00000 0.00001 -0.00001 0.00000 2.91619 R32 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R33 2.06626 -0.00001 -0.00001 -0.00001 -0.00001 2.06625 R34 2.90712 -0.00001 -0.00001 -0.00002 -0.00003 2.90709 R35 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 R36 2.07253 0.00000 0.00000 -0.00001 0.00000 2.07252 R37 2.06906 0.00000 0.00000 0.00001 0.00001 2.06906 R38 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R39 2.06057 0.00000 0.00000 0.00000 0.00000 2.06058 R40 2.06830 0.00001 0.00000 0.00001 0.00001 2.06831 R41 2.06748 0.00000 0.00000 0.00000 0.00000 2.06747 R42 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R43 2.07045 0.00000 0.00000 0.00001 0.00000 2.07045 R44 2.06895 0.00000 0.00001 -0.00001 0.00000 2.06895 R45 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 R46 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R47 2.06963 0.00000 0.00000 0.00000 0.00000 2.06963 R48 2.07170 0.00000 0.00001 -0.00001 -0.00001 2.07170 R49 2.05786 0.00000 0.00000 0.00001 0.00000 2.05786 R50 3.45170 -0.00001 0.00003 -0.00006 -0.00003 3.45167 R51 3.47544 0.00001 -0.00004 0.00009 0.00004 3.47549 R52 2.87724 0.00000 -0.00002 0.00003 0.00000 2.87725 R53 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R54 2.06683 0.00000 -0.00001 0.00001 0.00000 2.06683 R55 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 R56 2.06468 0.00000 0.00001 -0.00002 -0.00001 2.06468 A1 1.66153 0.00000 -0.00001 0.00000 -0.00002 1.66152 A2 1.93029 0.00000 0.00001 -0.00002 -0.00002 1.93027 A3 1.99746 0.00000 0.00001 0.00001 0.00002 1.99748 A4 1.97136 0.00000 0.00000 0.00001 0.00000 1.97136 A5 2.03875 0.00000 0.00001 0.00000 0.00001 2.03876 A6 1.86165 0.00000 -0.00001 0.00001 0.00000 1.86165 A7 1.79055 0.00000 -0.00002 -0.00001 -0.00003 1.79052 A8 1.98296 0.00000 0.00001 0.00001 0.00002 1.98298 A9 1.92426 0.00000 -0.00002 0.00000 -0.00002 1.92424 A10 1.95140 0.00000 0.00001 0.00000 0.00002 1.95142 A11 1.95471 0.00000 0.00002 -0.00003 -0.00001 1.95471 A12 1.86204 0.00000 -0.00001 0.00003 0.00001 1.86205 A13 2.15172 0.00000 0.00000 0.00002 0.00002 2.15174 A14 1.85872 0.00000 0.00000 -0.00002 -0.00002 1.85870 A15 2.21522 0.00000 0.00002 0.00000 0.00002 2.21524 A16 1.81327 0.00000 0.00001 -0.00001 0.00000 1.81327 A17 1.95088 0.00000 0.00000 0.00000 0.00000 1.95089 A18 1.92463 0.00000 0.00002 -0.00004 -0.00002 1.92461 A19 1.94580 0.00000 -0.00001 0.00001 0.00000 1.94580 A20 1.94616 0.00000 -0.00001 0.00002 0.00001 1.94616 A21 1.88366 0.00000 -0.00002 0.00002 0.00001 1.88367 A22 2.21539 0.00001 0.00001 0.00002 0.00003 2.21541 A23 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 A24 1.99583 -0.00001 0.00000 -0.00003 -0.00003 1.99580 A25 2.04971 0.00000 0.00002 0.00001 0.00004 2.04974 A26 1.91296 0.00000 -0.00001 0.00002 0.00001 1.91297 A27 1.85791 0.00000 0.00001 -0.00003 -0.00002 1.85789 A28 1.94956 0.00000 -0.00002 -0.00001 -0.00003 1.94953 A29 1.81670 0.00000 0.00000 0.00000 0.00000 1.81670 A30 1.86311 0.00000 0.00000 -0.00001 0.00000 1.86311 A31 1.91043 -0.00001 0.00000 -0.00003 -0.00003 1.91040 A32 1.92908 0.00000 0.00000 0.00000 0.00000 1.92908 A33 1.94020 0.00000 -0.00003 0.00001 -0.00002 1.94018 A34 1.87616 0.00001 0.00005 0.00002 0.00007 1.87623 A35 1.93061 0.00000 -0.00001 0.00000 -0.00001 1.93060 A36 1.87616 0.00000 -0.00001 0.00000 -0.00001 1.87614 A37 1.99094 0.00000 0.00002 0.00004 0.00006 1.99100 A38 1.95561 0.00000 0.00003 -0.00002 0.00002 1.95562 A39 1.83887 -0.00001 -0.00005 -0.00005 -0.00009 1.83877 A40 1.96986 0.00000 0.00000 0.00001 0.00002 1.96988 A41 1.84317 0.00000 -0.00001 0.00002 0.00002 1.84319 A42 1.85052 0.00000 -0.00001 -0.00002 -0.00003 1.85049 A43 2.15499 -0.00001 0.00001 -0.00003 -0.00002 2.15497 A44 2.06775 0.00000 -0.00003 0.00006 0.00003 2.06778 A45 2.04781 0.00001 0.00002 0.00000 0.00002 2.04782 A46 1.96154 0.00000 0.00002 0.00001 0.00003 1.96157 A47 1.95273 0.00000 0.00002 0.00002 0.00003 1.95276 A48 1.88532 0.00000 0.00004 0.00001 0.00005 1.88537 A49 1.81427 0.00000 0.00000 -0.00004 -0.00004 1.81423 A50 1.99244 -0.00001 -0.00006 0.00002 -0.00005 1.99239 A51 1.85517 0.00000 -0.00003 -0.00001 -0.00004 1.85513 A52 1.92819 0.00000 0.00003 -0.00005 -0.00002 1.92816 A53 1.92560 0.00000 0.00003 0.00000 0.00003 1.92563 A54 1.92713 0.00000 -0.00001 -0.00004 -0.00005 1.92708 A55 1.92485 0.00001 0.00000 0.00004 0.00004 1.92489 A56 1.91751 0.00000 -0.00002 0.00004 0.00002 1.91752 A57 1.83876 0.00000 -0.00002 0.00001 -0.00001 1.83875 A58 1.97123 0.00000 0.00001 0.00003 0.00004 1.97127 A59 1.86107 0.00000 0.00006 -0.00001 0.00004 1.86112 A60 1.91944 0.00000 0.00001 -0.00001 0.00000 1.91944 A61 1.89857 0.00000 -0.00003 0.00001 -0.00001 1.89856 A62 1.93073 0.00000 -0.00003 -0.00001 -0.00004 1.93069 A63 1.87914 0.00000 -0.00002 -0.00001 -0.00003 1.87911 A64 2.03125 0.00000 0.00001 -0.00001 0.00000 2.03125 A65 1.86583 0.00000 0.00000 -0.00001 -0.00001 1.86582 A66 1.89512 0.00000 0.00003 -0.00001 0.00002 1.89514 A67 1.90804 0.00000 -0.00002 0.00003 0.00001 1.90804 A68 1.91725 0.00000 -0.00001 -0.00001 -0.00002 1.91723 A69 1.83586 0.00000 -0.00001 0.00001 0.00001 1.83587 A70 1.97384 0.00000 0.00002 0.00000 0.00002 1.97385 A71 1.92016 0.00000 0.00000 0.00006 0.00006 1.92022 A72 1.89050 0.00000 0.00001 -0.00003 -0.00002 1.89048 A73 1.88279 0.00000 0.00000 0.00001 0.00001 1.88280 A74 1.92207 0.00000 -0.00002 -0.00003 -0.00005 1.92202 A75 1.87197 0.00000 -0.00001 0.00000 -0.00001 1.87195 A76 1.96082 -0.00001 -0.00001 -0.00002 -0.00003 1.96079 A77 1.95170 0.00000 0.00000 0.00003 0.00003 1.95173 A78 1.90600 0.00000 0.00002 -0.00002 0.00000 1.90600 A79 1.89300 0.00000 -0.00001 0.00000 0.00000 1.89300 A80 1.87399 0.00000 0.00000 0.00001 0.00000 1.87400 A81 1.87480 0.00000 0.00000 0.00000 0.00000 1.87480 A82 1.98461 0.00000 0.00000 -0.00001 -0.00001 1.98460 A83 1.92335 0.00000 -0.00001 0.00003 0.00003 1.92337 A84 1.91551 0.00000 0.00002 -0.00003 -0.00001 1.91550 A85 1.88025 0.00000 0.00000 0.00000 0.00000 1.88025 A86 1.87463 0.00000 0.00000 0.00000 0.00000 1.87463 A87 1.88211 0.00000 0.00000 0.00000 0.00000 1.88211 A88 1.91640 0.00000 0.00001 -0.00002 -0.00001 1.91639 A89 1.98192 0.00000 -0.00001 0.00001 0.00001 1.98193 A90 1.93038 0.00000 0.00001 0.00000 0.00001 1.93039 A91 1.87625 0.00000 0.00000 0.00000 0.00000 1.87625 A92 1.87767 0.00000 -0.00001 0.00001 0.00000 1.87767 A93 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A94 1.80635 0.00000 -0.00002 -0.00001 -0.00002 1.80633 A95 1.92091 0.00000 -0.00001 0.00001 0.00000 1.92091 A96 1.96559 0.00000 0.00003 -0.00001 0.00002 1.96561 A97 1.94779 0.00000 -0.00001 0.00001 0.00000 1.94779 A98 1.95447 0.00000 0.00001 -0.00001 0.00001 1.95447 A99 1.87004 0.00000 -0.00001 0.00000 0.00000 1.87003 A100 1.66453 0.00001 0.00006 -0.00001 0.00005 1.66458 A101 1.72746 0.00000 0.00003 0.00001 0.00003 1.72750 A102 1.86879 0.00000 -0.00002 0.00007 0.00005 1.86884 A103 1.92678 0.00000 -0.00002 0.00001 -0.00001 1.92677 A104 1.87287 0.00001 0.00000 0.00005 0.00006 1.87293 A105 1.94315 0.00000 0.00002 -0.00007 -0.00004 1.94311 A106 1.94998 0.00000 0.00000 -0.00002 -0.00002 1.94997 A107 1.90097 0.00000 0.00001 -0.00004 -0.00003 1.90094 A108 1.88562 0.00000 0.00001 0.00001 0.00002 1.88564 A109 1.87635 0.00000 -0.00001 0.00003 0.00001 1.87636 A110 1.91655 0.00000 0.00003 -0.00007 -0.00005 1.91650 A111 1.94650 0.00000 0.00000 0.00001 0.00001 1.94651 A112 1.93312 0.00000 0.00000 0.00000 0.00000 1.93312 A113 1.90470 0.00000 -0.00002 0.00003 0.00001 1.90471 D1 0.87295 0.00000 0.00002 0.00005 0.00007 0.87302 D2 -1.23661 0.00000 0.00001 0.00004 0.00005 -1.23656 D3 2.95754 0.00000 0.00003 0.00000 0.00003 2.95758 D4 -1.16739 0.00000 0.00003 0.00005 0.00008 -1.16731 D5 3.00623 0.00000 0.00002 0.00004 0.00006 3.00629 D6 0.91720 0.00000 0.00004 0.00000 0.00004 0.91724 D7 3.01287 0.00000 0.00003 0.00005 0.00008 3.01295 D8 0.90330 0.00000 0.00002 0.00004 0.00007 0.90336 D9 -1.18573 0.00000 0.00004 0.00000 0.00005 -1.18568 D10 1.94726 0.00000 0.00001 -0.00003 -0.00002 1.94724 D11 -0.85778 0.00000 -0.00004 -0.00005 -0.00008 -0.85786 D12 -2.32931 0.00000 0.00001 -0.00006 -0.00005 -2.32936 D13 1.14884 -0.00001 -0.00004 -0.00007 -0.00011 1.14873 D14 -0.16056 0.00000 0.00000 -0.00004 -0.00004 -0.16060 D15 -2.96560 0.00000 -0.00004 -0.00006 -0.00010 -2.96570 D16 1.03433 0.00000 -0.00008 0.00006 -0.00002 1.03431 D17 -1.07863 0.00000 -0.00007 0.00004 -0.00003 -1.07867 D18 3.13436 0.00000 -0.00007 0.00003 -0.00004 3.13432 D19 -0.80391 0.00000 -0.00007 0.00007 0.00001 -0.80390 D20 -2.91688 0.00000 -0.00005 0.00005 -0.00001 -2.91688 D21 1.29612 0.00000 -0.00006 0.00004 -0.00001 1.29611 D22 -3.06670 0.00000 -0.00007 0.00006 -0.00001 -3.06671 D23 1.10352 0.00000 -0.00006 0.00004 -0.00002 1.10350 D24 -0.96667 0.00000 -0.00007 0.00003 -0.00003 -0.96670 D25 1.15833 0.00000 -0.00001 0.00001 0.00000 1.15833 D26 -0.94260 0.00000 -0.00001 0.00001 0.00001 -0.94259 D27 -3.05527 0.00000 -0.00001 0.00001 0.00000 -3.05527 D28 3.07740 0.00000 -0.00001 0.00001 0.00000 3.07740 D29 0.97647 0.00000 -0.00001 0.00001 0.00001 0.97647 D30 -1.13621 0.00000 -0.00001 0.00001 0.00000 -1.13621 D31 -0.98227 0.00000 -0.00002 0.00003 0.00001 -0.98225 D32 -3.08320 0.00000 -0.00001 0.00003 0.00002 -3.08318 D33 1.08731 0.00000 -0.00001 0.00002 0.00001 1.08732 D34 -0.59715 0.00000 -0.00001 -0.00003 -0.00004 -0.59719 D35 -2.69747 0.00000 -0.00001 -0.00004 -0.00005 -2.69751 D36 1.49028 0.00000 0.00000 -0.00004 -0.00004 1.49024 D37 1.53399 0.00000 0.00000 -0.00002 -0.00002 1.53396 D38 -0.56634 0.00000 0.00000 -0.00003 -0.00003 -0.56636 D39 -2.66177 0.00000 0.00001 -0.00003 -0.00002 -2.66179 D40 -2.66035 0.00000 0.00001 -0.00001 0.00000 -2.66035 D41 1.52251 0.00000 0.00001 -0.00001 0.00000 1.52251 D42 -0.57292 0.00000 0.00002 -0.00001 0.00000 -0.57292 D43 1.24692 0.00000 0.00003 0.00004 0.00007 1.24699 D44 -1.00185 0.00000 0.00005 0.00002 0.00007 -1.00178 D45 -3.01064 0.00000 0.00004 0.00003 0.00008 -3.01057 D46 -0.76969 0.00000 0.00003 0.00005 0.00008 -0.76961 D47 -3.01845 0.00000 0.00005 0.00003 0.00008 -3.01837 D48 1.25594 0.00000 0.00005 0.00004 0.00009 1.25603 D49 -2.91223 0.00000 0.00000 0.00007 0.00007 -2.91216 D50 1.12219 0.00000 0.00003 0.00004 0.00007 1.12226 D51 -0.88660 0.00000 0.00002 0.00006 0.00008 -0.88653 D52 -2.62348 0.00000 -0.00009 -0.00010 -0.00019 -2.62367 D53 0.33856 -0.00001 -0.00001 -0.00014 -0.00016 0.33840 D54 0.11087 0.00000 -0.00004 -0.00009 -0.00012 0.11075 D55 3.07291 0.00000 0.00004 -0.00013 -0.00009 3.07281 D56 0.51599 0.00000 0.00003 0.00002 0.00005 0.51603 D57 -1.56768 0.00000 0.00005 0.00001 0.00006 -1.56762 D58 2.63017 0.00000 0.00005 0.00000 0.00005 2.63022 D59 -2.27303 0.00000 -0.00002 0.00000 -0.00002 -2.27304 D60 1.92649 0.00000 0.00001 -0.00001 0.00000 1.92649 D61 -0.15884 0.00000 0.00001 -0.00002 -0.00001 -0.15885 D62 0.06546 0.00000 0.00000 0.00000 0.00000 0.06545 D63 2.13055 0.00000 -0.00003 0.00001 -0.00002 2.13053 D64 -2.05622 0.00000 -0.00004 0.00002 -0.00002 -2.05624 D65 2.16921 0.00000 0.00000 0.00000 0.00000 2.16921 D66 -2.04888 0.00000 -0.00003 0.00001 -0.00002 -2.04889 D67 0.04754 0.00000 -0.00004 0.00002 -0.00002 0.04752 D68 -2.00726 0.00000 -0.00004 0.00005 0.00001 -2.00725 D69 0.05784 0.00000 -0.00007 0.00006 0.00000 0.05784 D70 2.15425 0.00000 -0.00007 0.00007 0.00000 2.15425 D71 2.06823 0.00000 -0.00004 -0.00002 -0.00007 2.06816 D72 -2.15173 0.00000 0.00002 -0.00002 0.00000 -2.15172 D73 -0.06974 0.00000 -0.00001 -0.00001 -0.00003 -0.06976 D74 -0.89940 0.00000 -0.00012 0.00002 -0.00010 -0.89950 D75 1.16383 0.00000 -0.00005 0.00002 -0.00003 1.16380 D76 -3.03736 0.00000 -0.00009 0.00003 -0.00006 -3.03742 D77 -2.22435 0.00000 0.00006 0.00002 0.00008 -2.22427 D78 1.09217 0.00000 0.00008 -0.00018 -0.00009 1.09208 D79 0.00698 0.00000 0.00004 0.00006 0.00010 0.00708 D80 -2.95969 0.00000 0.00006 -0.00014 -0.00007 -2.95976 D81 2.01084 0.00000 0.00003 0.00005 0.00008 2.01092 D82 -0.95583 0.00000 0.00006 -0.00015 -0.00009 -0.95592 D83 -0.81268 0.00000 0.00013 0.00014 0.00027 -0.81241 D84 -3.07808 0.00000 0.00009 0.00010 0.00018 -3.07790 D85 1.20069 0.00000 0.00011 0.00016 0.00026 1.20096 D86 -2.90861 0.00000 0.00010 0.00014 0.00024 -2.90837 D87 1.10917 0.00000 0.00005 0.00010 0.00015 1.10933 D88 -0.89523 0.00000 0.00008 0.00016 0.00024 -0.89500 D89 1.33099 0.00000 0.00009 0.00014 0.00023 1.33121 D90 -0.93441 0.00000 0.00004 0.00009 0.00014 -0.93428 D91 -2.93882 0.00000 0.00006 0.00015 0.00022 -2.93861 D92 -0.35165 0.00000 -0.00012 -0.00011 -0.00023 -0.35189 D93 -2.38521 0.00000 -0.00015 -0.00008 -0.00023 -2.38544 D94 1.86197 0.00000 -0.00015 -0.00008 -0.00023 1.86174 D95 1.90662 0.00000 -0.00006 -0.00008 -0.00014 1.90648 D96 -0.12694 0.00000 -0.00009 -0.00005 -0.00014 -0.12708 D97 -2.16294 0.00000 -0.00009 -0.00005 -0.00014 -2.16308 D98 -2.36250 0.00000 -0.00007 -0.00009 -0.00016 -2.36267 D99 1.88712 0.00000 -0.00010 -0.00006 -0.00016 1.88696 D100 -0.14888 0.00000 -0.00010 -0.00006 -0.00016 -0.14904 D101 1.47172 0.00001 0.00017 0.00012 0.00029 1.47201 D102 -0.66125 0.00000 0.00014 0.00010 0.00024 -0.66101 D103 -2.68674 0.00001 0.00015 0.00011 0.00026 -2.68648 D104 -0.80455 0.00000 0.00012 0.00006 0.00018 -0.80437 D105 -2.93751 0.00000 0.00008 0.00005 0.00013 -2.93738 D106 1.32019 0.00000 0.00010 0.00005 0.00015 1.32034 D107 -2.81420 0.00000 0.00013 0.00004 0.00017 -2.81403 D108 1.33602 0.00000 0.00009 0.00003 0.00012 1.33614 D109 -0.68947 0.00000 0.00011 0.00004 0.00014 -0.68932 D110 2.26548 0.00000 -0.00003 -0.00002 -0.00005 2.26544 D111 -1.90278 0.00000 0.00001 -0.00002 -0.00001 -1.90279 D112 0.11056 0.00000 -0.00006 -0.00005 -0.00010 0.11046 D113 -1.04918 0.00000 -0.00006 0.00018 0.00013 -1.04905 D114 1.06574 0.00000 -0.00002 0.00018 0.00016 1.06590 D115 3.07909 0.00000 -0.00009 0.00016 0.00007 3.07916 D116 0.85176 0.00000 -0.00002 0.00003 0.00000 0.85176 D117 -1.28565 0.00000 0.00000 0.00001 0.00001 -1.28564 D118 3.02498 0.00000 -0.00001 0.00000 -0.00001 3.02497 D119 -1.26905 -0.00001 -0.00006 0.00003 -0.00003 -1.26908 D120 2.87673 -0.00001 -0.00004 0.00001 -0.00003 2.87670 D121 0.90418 -0.00001 -0.00005 0.00001 -0.00004 0.90413 D122 2.90589 0.00000 0.00002 0.00004 0.00006 2.90595 D123 0.76849 0.00000 0.00004 0.00002 0.00006 0.76855 D124 -1.20407 0.00000 0.00004 0.00001 0.00005 -1.20402 D125 -1.06700 0.00000 0.00012 0.00032 0.00044 -1.06655 D126 3.08276 0.00000 0.00014 0.00031 0.00045 3.08320 D127 1.01021 0.00000 0.00012 0.00030 0.00043 1.01064 D128 1.12855 0.00000 0.00014 0.00035 0.00049 1.12904 D129 -1.00489 0.00000 0.00016 0.00034 0.00050 -1.00439 D130 -3.07743 0.00000 0.00014 0.00033 0.00048 -3.07696 D131 3.11782 0.00000 0.00009 0.00031 0.00040 3.11822 D132 0.98439 0.00000 0.00011 0.00029 0.00040 0.98479 D133 -1.08816 0.00000 0.00010 0.00029 0.00038 -1.08777 D134 1.10664 0.00000 -0.00003 0.00000 -0.00002 1.10662 D135 -0.97774 0.00000 -0.00004 -0.00002 -0.00006 -0.97780 D136 -3.01037 0.00000 -0.00005 0.00000 -0.00005 -3.01042 D137 -3.04314 0.00000 0.00003 0.00000 0.00002 -3.04311 D138 1.15566 0.00000 0.00001 -0.00003 -0.00001 1.15565 D139 -0.87697 0.00000 0.00000 0.00000 0.00000 -0.87697 D140 -1.02376 0.00000 -0.00001 0.00006 0.00005 -1.02371 D141 -3.10814 0.00000 -0.00002 0.00003 0.00001 -3.10814 D142 1.14241 0.00000 -0.00004 0.00006 0.00002 1.14243 D143 -2.62461 0.00000 0.00020 -0.00012 0.00008 -2.62453 D144 1.52364 0.00000 0.00014 -0.00008 0.00006 1.52371 D145 -0.54459 0.00000 0.00018 -0.00015 0.00003 -0.54456 D146 2.22335 0.00000 -0.00019 0.00024 0.00005 2.22340 D147 -1.92880 -0.00001 -0.00018 0.00017 0.00000 -1.92881 D148 0.14435 0.00000 -0.00021 0.00025 0.00004 0.14439 D149 -0.39147 0.00000 -0.00008 -0.00006 -0.00014 -0.39161 D150 1.71508 0.00000 -0.00007 -0.00001 -0.00008 1.71500 D151 -2.52700 0.00000 -0.00007 0.00000 -0.00007 -2.52707 D152 1.67114 0.00000 -0.00002 -0.00005 -0.00007 1.67107 D153 -2.50550 0.00000 -0.00001 0.00000 -0.00001 -2.50551 D154 -0.46439 0.00000 -0.00001 0.00001 0.00000 -0.46439 D155 -2.55143 0.00000 -0.00008 -0.00006 -0.00014 -2.55157 D156 -0.44488 0.00000 -0.00006 -0.00001 -0.00008 -0.44496 D157 1.59623 0.00000 -0.00007 0.00000 -0.00007 1.59616 D158 -0.58693 0.00000 0.00011 0.00003 0.00014 -0.58679 D159 -2.71457 0.00000 0.00009 -0.00005 0.00005 -2.71452 D160 1.53088 0.00000 0.00011 -0.00003 0.00008 1.53097 D161 1.52824 0.00000 0.00010 0.00002 0.00013 1.52836 D162 -0.59941 0.00000 0.00009 -0.00005 0.00004 -0.59937 D163 -2.63714 0.00000 0.00011 -0.00003 0.00008 -2.63707 D164 -2.74880 0.00000 0.00007 0.00006 0.00013 -2.74867 D165 1.40674 0.00000 0.00006 -0.00002 0.00004 1.40678 D166 -0.63099 0.00000 0.00008 0.00000 0.00008 -0.63092 D167 0.87628 0.00000 -0.00010 -0.00001 -0.00011 0.87617 D168 -1.24164 0.00000 -0.00010 0.00002 -0.00008 -1.24173 D169 2.97219 0.00000 -0.00010 0.00002 -0.00007 2.97211 D170 0.41998 0.00000 0.00017 -0.00030 -0.00013 0.41984 D171 2.52288 0.00000 0.00016 -0.00027 -0.00010 2.52278 D172 -1.69011 0.00000 0.00015 -0.00026 -0.00011 -1.69022 D173 -0.85411 0.00001 -0.00004 0.00021 0.00017 -0.85394 D174 -2.91254 0.00000 -0.00003 0.00017 0.00014 -2.91240 D175 1.24562 0.00000 0.00000 0.00012 0.00012 1.24575 D176 1.25345 0.00000 -0.00006 0.00023 0.00017 1.25362 D177 -0.80498 0.00000 -0.00006 0.00019 0.00014 -0.80484 D178 -2.93000 0.00000 -0.00003 0.00014 0.00012 -2.92988 D179 -2.89998 0.00000 -0.00003 0.00012 0.00008 -2.89989 D180 1.32478 0.00000 -0.00003 0.00008 0.00005 1.32483 D181 -0.80025 0.00000 0.00000 0.00003 0.00003 -0.80021 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.672050D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5741 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5256 -DE/DX = 0.0 ! ! R3 R(1,28) 1.5488 -DE/DX = 0.0 ! ! R4 R(1,32) 1.5311 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5505 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5651 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3407 -DE/DX = 0.0 ! ! R9 R(3,36) 1.5189 -DE/DX = 0.0 ! ! R10 R(4,36) 1.5602 -DE/DX = 0.0 ! ! R11 R(4,41) 1.0898 -DE/DX = 0.0 ! ! R12 R(4,42) 1.093 -DE/DX = 0.0 ! ! R13 R(5,7) 1.4997 -DE/DX = 0.0 ! ! R14 R(5,17) 1.0883 -DE/DX = 0.0 ! ! R15 R(6,9) 1.5445 -DE/DX = 0.0 ! ! R16 R(6,37) 1.0891 -DE/DX = 0.0 ! ! R17 R(6,38) 1.0968 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5632 -DE/DX = 0.0 ! ! R19 R(7,18) 1.0956 -DE/DX = 0.0 ! ! R20 R(7,19) 1.0909 -DE/DX = 0.0 ! ! R21 R(8,10) 1.604 -DE/DX = 0.0 ! ! R22 R(8,11) 1.5627 -DE/DX = 0.0 ! ! R23 R(8,20) 1.0937 -DE/DX = 0.0 ! ! R24 R(9,10) 1.5555 -DE/DX = 0.0 ! ! R25 R(9,15) 1.2264 -DE/DX = 0.0 ! ! R26 R(10,13) 1.5632 -DE/DX = 0.0 ! ! R27 R(10,21) 1.5396 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5358 -DE/DX = 0.0 ! ! R29 R(11,43) 1.8677 -DE/DX = 0.0 ! ! R30 R(11,44) 1.9054 -DE/DX = 0.0 ! ! R31 R(12,14) 1.5432 -DE/DX = 0.0 ! ! R32 R(12,22) 1.0936 -DE/DX = 0.0 ! ! R33 R(12,23) 1.0934 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5384 -DE/DX = 0.0 ! ! R35 R(13,24) 1.0944 -DE/DX = 0.0 ! ! R36 R(13,25) 1.0967 -DE/DX = 0.0 ! ! R37 R(14,26) 1.0949 -DE/DX = 0.0 ! ! R38 R(14,27) 1.0919 -DE/DX = 0.0 ! ! R39 R(21,51) 1.0904 -DE/DX = 0.0 ! ! R40 R(21,52) 1.0945 -DE/DX = 0.0 ! ! R41 R(21,53) 1.0941 -DE/DX = 0.0 ! ! R42 R(28,29) 1.0909 -DE/DX = 0.0 ! ! R43 R(28,30) 1.0956 -DE/DX = 0.0 ! ! R44 R(28,31) 1.0948 -DE/DX = 0.0 ! ! R45 R(32,33) 1.0952 -DE/DX = 0.0 ! ! R46 R(32,34) 1.0886 -DE/DX = 0.0 ! ! R47 R(32,35) 1.0952 -DE/DX = 0.0 ! ! R48 R(36,39) 1.0963 -DE/DX = 0.0 ! ! R49 R(36,40) 1.089 -DE/DX = 0.0 ! ! R50 R(43,45) 1.8266 -DE/DX = 0.0 ! ! R51 R(44,46) 1.8391 -DE/DX = 0.0 ! ! R52 R(45,46) 1.5226 -DE/DX = 0.0 ! ! R53 R(45,47) 1.0935 -DE/DX = 0.0 ! ! R54 R(45,48) 1.0937 -DE/DX = 0.0 ! ! R55 R(46,49) 1.094 -DE/DX = 0.0 ! ! R56 R(46,50) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.1989 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.5975 -DE/DX = 0.0 ! ! A3 A(2,1,32) 114.4459 -DE/DX = 0.0 ! ! A4 A(3,1,28) 112.9507 -DE/DX = 0.0 ! ! A5 A(3,1,32) 116.8117 -DE/DX = 0.0 ! ! A6 A(28,1,32) 106.6649 -DE/DX = 0.0 ! ! A7 A(1,2,4) 102.591 -DE/DX = 0.0 ! ! A8 A(1,2,6) 113.6151 -DE/DX = 0.0 ! ! A9 A(1,2,16) 110.2517 -DE/DX = 0.0 ! ! A10 A(4,2,6) 111.8072 -DE/DX = 0.0 ! ! A11 A(4,2,16) 111.9969 -DE/DX = 0.0 ! ! A12 A(6,2,16) 106.687 -DE/DX = 0.0 ! ! A13 A(1,3,5) 123.2845 -DE/DX = 0.0 ! ! A14 A(1,3,36) 106.4968 -DE/DX = 0.0 ! ! A15 A(5,3,36) 126.9228 -DE/DX = 0.0 ! ! A16 A(2,4,36) 103.8926 -DE/DX = 0.0 ! ! A17 A(2,4,41) 111.7775 -DE/DX = 0.0 ! ! A18 A(2,4,42) 110.2729 -DE/DX = 0.0 ! ! A19 A(36,4,41) 111.486 -DE/DX = 0.0 ! ! A20 A(36,4,42) 111.5065 -DE/DX = 0.0 ! ! A21 A(41,4,42) 107.9259 -DE/DX = 0.0 ! ! A22 A(3,5,7) 126.9323 -DE/DX = 0.0 ! ! A23 A(3,5,17) 117.9995 -DE/DX = 0.0 ! ! A24 A(7,5,17) 114.3526 -DE/DX = 0.0 ! ! A25 A(2,6,9) 117.4396 -DE/DX = 0.0 ! ! A26 A(2,6,37) 109.6043 -DE/DX = 0.0 ! ! A27 A(2,6,38) 106.4505 -DE/DX = 0.0 ! ! A28 A(9,6,37) 111.7013 -DE/DX = 0.0 ! ! A29 A(9,6,38) 104.0891 -DE/DX = 0.0 ! ! A30 A(37,6,38) 106.7484 -DE/DX = 0.0 ! ! A31 A(5,7,8) 109.4595 -DE/DX = 0.0 ! ! A32 A(5,7,18) 110.528 -DE/DX = 0.0 ! ! A33 A(5,7,19) 111.165 -DE/DX = 0.0 ! ! A34 A(8,7,18) 107.4961 -DE/DX = 0.0 ! ! A35 A(8,7,19) 110.616 -DE/DX = 0.0 ! ! A36 A(18,7,19) 107.4959 -DE/DX = 0.0 ! ! A37 A(7,8,10) 114.0724 -DE/DX = 0.0 ! ! A38 A(7,8,11) 112.048 -DE/DX = 0.0 ! ! A39 A(7,8,20) 105.3592 -DE/DX = 0.0 ! ! A40 A(10,8,11) 112.8649 -DE/DX = 0.0 ! ! A41 A(10,8,20) 105.6061 -DE/DX = 0.0 ! ! A42 A(11,8,20) 106.027 -DE/DX = 0.0 ! ! A43 A(6,9,10) 123.4716 -DE/DX = 0.0 ! ! A44 A(6,9,15) 118.4734 -DE/DX = 0.0 ! ! A45 A(10,9,15) 117.3308 -DE/DX = 0.0 ! ! A46 A(8,10,9) 112.3879 -DE/DX = 0.0 ! ! A47 A(8,10,13) 111.8834 -DE/DX = 0.0 ! ! A48 A(8,10,21) 108.021 -DE/DX = 0.0 ! ! A49 A(9,10,13) 103.9498 -DE/DX = 0.0 ! ! A50 A(9,10,21) 114.1583 -DE/DX = 0.0 ! ! A51 A(13,10,21) 106.2931 -DE/DX = 0.0 ! ! A52 A(8,11,12) 110.477 -DE/DX = 0.0 ! ! A53 A(8,11,43) 110.3289 -DE/DX = 0.0 ! ! A54 A(8,11,44) 110.4165 -DE/DX = 0.0 ! ! A55 A(12,11,43) 110.2861 -DE/DX = 0.0 ! ! A56 A(12,11,44) 109.8651 -DE/DX = 0.0 ! ! A57 A(43,11,44) 105.3531 -DE/DX = 0.0 ! ! A58 A(11,12,14) 112.9429 -DE/DX = 0.0 ! ! A59 A(11,12,22) 106.6317 -DE/DX = 0.0 ! ! A60 A(11,12,23) 109.9757 -DE/DX = 0.0 ! ! A61 A(14,12,22) 108.7803 -DE/DX = 0.0 ! ! A62 A(14,12,23) 110.6228 -DE/DX = 0.0 ! ! A63 A(22,12,23) 107.667 -DE/DX = 0.0 ! ! A64 A(10,13,14) 116.3822 -DE/DX = 0.0 ! ! A65 A(10,13,24) 106.9044 -DE/DX = 0.0 ! ! A66 A(10,13,25) 108.5825 -DE/DX = 0.0 ! ! A67 A(14,13,24) 109.3224 -DE/DX = 0.0 ! ! A68 A(14,13,25) 109.8501 -DE/DX = 0.0 ! ! A69 A(24,13,25) 105.1872 -DE/DX = 0.0 ! ! A70 A(12,14,13) 113.0926 -DE/DX = 0.0 ! ! A71 A(12,14,26) 110.017 -DE/DX = 0.0 ! ! A72 A(12,14,27) 108.3176 -DE/DX = 0.0 ! ! A73 A(13,14,26) 107.876 -DE/DX = 0.0 ! ! A74 A(13,14,27) 110.1264 -DE/DX = 0.0 ! ! A75 A(26,14,27) 107.2558 -DE/DX = 0.0 ! ! A76 A(10,21,51) 112.3466 -DE/DX = 0.0 ! ! A77 A(10,21,52) 111.8242 -DE/DX = 0.0 ! ! A78 A(10,21,53) 109.2059 -DE/DX = 0.0 ! ! A79 A(51,21,52) 108.4607 -DE/DX = 0.0 ! ! A80 A(51,21,53) 107.3718 -DE/DX = 0.0 ! ! A81 A(52,21,53) 107.4181 -DE/DX = 0.0 ! ! A82 A(1,28,29) 113.71 -DE/DX = 0.0 ! ! A83 A(1,28,30) 110.1996 -DE/DX = 0.0 ! ! A84 A(1,28,31) 109.7509 -DE/DX = 0.0 ! ! A85 A(29,28,30) 107.7305 -DE/DX = 0.0 ! ! A86 A(29,28,31) 107.4083 -DE/DX = 0.0 ! ! A87 A(30,28,31) 107.8372 -DE/DX = 0.0 ! ! A88 A(1,32,33) 109.8015 -DE/DX = 0.0 ! ! A89 A(1,32,34) 113.5557 -DE/DX = 0.0 ! ! A90 A(1,32,35) 110.6026 -DE/DX = 0.0 ! ! A91 A(33,32,34) 107.5011 -DE/DX = 0.0 ! ! A92 A(33,32,35) 107.5828 -DE/DX = 0.0 ! ! A93 A(34,32,35) 107.5722 -DE/DX = 0.0 ! ! A94 A(3,36,4) 103.4964 -DE/DX = 0.0 ! ! A95 A(3,36,39) 110.06 -DE/DX = 0.0 ! ! A96 A(3,36,40) 112.6198 -DE/DX = 0.0 ! ! A97 A(4,36,39) 111.6003 -DE/DX = 0.0 ! ! A98 A(4,36,40) 111.9827 -DE/DX = 0.0 ! ! A99 A(39,36,40) 107.1452 -DE/DX = 0.0 ! ! A100 A(11,43,45) 95.3704 -DE/DX = 0.0 ! ! A101 A(11,44,46) 98.9763 -DE/DX = 0.0 ! ! A102 A(43,45,46) 107.0736 -DE/DX = 0.0 ! ! A103 A(43,45,47) 110.3963 -DE/DX = 0.0 ! ! A104 A(43,45,48) 107.3078 -DE/DX = 0.0 ! ! A105 A(46,45,47) 111.3344 -DE/DX = 0.0 ! ! A106 A(46,45,48) 111.7259 -DE/DX = 0.0 ! ! A107 A(47,45,48) 108.9173 -DE/DX = 0.0 ! ! A108 A(44,46,45) 108.0383 -DE/DX = 0.0 ! ! A109 A(44,46,49) 107.5067 -DE/DX = 0.0 ! ! A110 A(44,46,50) 109.8101 -DE/DX = 0.0 ! ! A111 A(45,46,49) 111.526 -DE/DX = 0.0 ! ! A112 A(45,46,50) 110.7598 -DE/DX = 0.0 ! ! A113 A(49,46,50) 109.1313 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 50.0166 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -70.8528 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) 169.4548 -DE/DX = 0.0 ! ! D4 D(28,1,2,4) -66.8866 -DE/DX = 0.0 ! ! D5 D(28,1,2,6) 172.2441 -DE/DX = 0.0 ! ! D6 D(28,1,2,16) 52.5516 -DE/DX = 0.0 ! ! D7 D(32,1,2,4) 172.6245 -DE/DX = 0.0 ! ! D8 D(32,1,2,6) 51.7551 -DE/DX = 0.0 ! ! D9 D(32,1,2,16) -67.9373 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 111.5698 -DE/DX = 0.0 ! ! D11 D(2,1,3,36) -49.147 -DE/DX = 0.0 ! ! D12 D(28,1,3,5) -133.4598 -DE/DX = 0.0 ! ! D13 D(28,1,3,36) 65.8234 -DE/DX = 0.0 ! ! D14 D(32,1,3,5) -9.1995 -DE/DX = 0.0 ! ! D15 D(32,1,3,36) -169.9163 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) 59.2629 -DE/DX = 0.0 ! ! D17 D(2,1,28,30) -61.8011 -DE/DX = 0.0 ! ! D18 D(2,1,28,31) 179.5859 -DE/DX = 0.0 ! ! D19 D(3,1,28,29) -46.0606 -DE/DX = 0.0 ! ! D20 D(3,1,28,30) -167.1247 -DE/DX = 0.0 ! ! D21 D(3,1,28,31) 74.2623 -DE/DX = 0.0 ! ! D22 D(32,1,28,29) -175.7088 -DE/DX = 0.0 ! ! D23 D(32,1,28,30) 63.2271 -DE/DX = 0.0 ! ! D24 D(32,1,28,31) -55.3859 -DE/DX = 0.0 ! ! D25 D(2,1,32,33) 66.3676 -DE/DX = 0.0 ! ! D26 D(2,1,32,34) -54.0068 -DE/DX = 0.0 ! ! D27 D(2,1,32,35) -175.0542 -DE/DX = 0.0 ! ! D28 D(3,1,32,33) 176.3219 -DE/DX = 0.0 ! ! D29 D(3,1,32,34) 55.9476 -DE/DX = 0.0 ! ! D30 D(3,1,32,35) -65.0998 -DE/DX = 0.0 ! ! D31 D(28,1,32,33) -56.2798 -DE/DX = 0.0 ! ! D32 D(28,1,32,34) -176.6541 -DE/DX = 0.0 ! ! D33 D(28,1,32,35) 62.2984 -DE/DX = 0.0 ! ! D34 D(1,2,4,36) -34.2139 -DE/DX = 0.0 ! ! D35 D(1,2,4,41) -154.5536 -DE/DX = 0.0 ! ! D36 D(1,2,4,42) 85.3869 -DE/DX = 0.0 ! ! D37 D(6,2,4,36) 87.8909 -DE/DX = 0.0 ! ! D38 D(6,2,4,41) -32.4487 -DE/DX = 0.0 ! ! D39 D(6,2,4,42) -152.5083 -DE/DX = 0.0 ! ! D40 D(16,2,4,36) -152.4269 -DE/DX = 0.0 ! ! D41 D(16,2,4,41) 87.2334 -DE/DX = 0.0 ! ! D42 D(16,2,4,42) -32.8261 -DE/DX = 0.0 ! ! D43 D(1,2,6,9) 71.443 -DE/DX = 0.0 ! ! D44 D(1,2,6,37) -57.4018 -DE/DX = 0.0 ! ! D45 D(1,2,6,38) -172.4971 -DE/DX = 0.0 ! ! D46 D(4,2,6,9) -44.0997 -DE/DX = 0.0 ! ! D47 D(4,2,6,37) -172.9445 -DE/DX = 0.0 ! ! D48 D(4,2,6,38) 71.9601 -DE/DX = 0.0 ! ! D49 D(16,2,6,9) -166.8585 -DE/DX = 0.0 ! ! D50 D(16,2,6,37) 64.2967 -DE/DX = 0.0 ! ! D51 D(16,2,6,38) -50.7986 -DE/DX = 0.0 ! ! D52 D(1,3,5,7) -150.3143 -DE/DX = 0.0 ! ! D53 D(1,3,5,17) 19.3978 -DE/DX = 0.0 ! ! D54 D(36,3,5,7) 6.3524 -DE/DX = 0.0 ! ! D55 D(36,3,5,17) 176.0645 -DE/DX = 0.0 ! ! D56 D(1,3,36,4) 29.5638 -DE/DX = 0.0 ! ! D57 D(1,3,36,39) -89.8213 -DE/DX = 0.0 ! ! D58 D(1,3,36,40) 150.6978 -DE/DX = 0.0 ! ! D59 D(5,3,36,4) -130.2349 -DE/DX = 0.0 ! ! D60 D(5,3,36,39) 110.38 -DE/DX = 0.0 ! ! D61 D(5,3,36,40) -9.1009 -DE/DX = 0.0 ! ! D62 D(2,4,36,3) 3.7503 -DE/DX = 0.0 ! ! D63 D(2,4,36,39) 122.0717 -DE/DX = 0.0 ! ! D64 D(2,4,36,40) -117.8127 -DE/DX = 0.0 ! ! D65 D(41,4,36,3) 124.2866 -DE/DX = 0.0 ! ! D66 D(41,4,36,39) -117.392 -DE/DX = 0.0 ! ! D67 D(41,4,36,40) 2.7236 -DE/DX = 0.0 ! ! D68 D(42,4,36,3) -115.0074 -DE/DX = 0.0 ! ! D69 D(42,4,36,39) 3.314 -DE/DX = 0.0 ! ! D70 D(42,4,36,40) 123.4296 -DE/DX = 0.0 ! ! D71 D(3,5,7,8) 118.5006 -DE/DX = 0.0 ! ! D72 D(3,5,7,18) -123.2848 -DE/DX = 0.0 ! ! D73 D(3,5,7,19) -3.9956 -DE/DX = 0.0 ! ! D74 D(17,5,7,8) -51.5318 -DE/DX = 0.0 ! ! D75 D(17,5,7,18) 66.6828 -DE/DX = 0.0 ! ! D76 D(17,5,7,19) -174.0281 -DE/DX = 0.0 ! ! D77 D(2,6,9,10) -127.4457 -DE/DX = 0.0 ! ! D78 D(2,6,9,15) 62.5769 -DE/DX = 0.0 ! ! D79 D(37,6,9,10) 0.3998 -DE/DX = 0.0 ! ! D80 D(37,6,9,15) -169.5776 -DE/DX = 0.0 ! ! D81 D(38,6,9,10) 115.2126 -DE/DX = 0.0 ! ! D82 D(38,6,9,15) -54.7648 -DE/DX = 0.0 ! ! D83 D(5,7,8,10) -46.5633 -DE/DX = 0.0 ! ! D84 D(5,7,8,11) -176.3611 -DE/DX = 0.0 ! ! D85 D(5,7,8,20) 68.7946 -DE/DX = 0.0 ! ! D86 D(18,7,8,10) -166.6511 -DE/DX = 0.0 ! ! D87 D(18,7,8,11) 63.551 -DE/DX = 0.0 ! ! D88 D(18,7,8,20) -51.2932 -DE/DX = 0.0 ! ! D89 D(19,7,8,10) 76.2599 -DE/DX = 0.0 ! ! D90 D(19,7,8,11) -53.538 -DE/DX = 0.0 ! ! D91 D(19,7,8,20) -168.3822 -DE/DX = 0.0 ! ! D92 D(7,8,10,9) -20.1483 -DE/DX = 0.0 ! ! D93 D(7,8,10,13) -136.6627 -DE/DX = 0.0 ! ! D94 D(7,8,10,21) 106.6832 -DE/DX = 0.0 ! ! D95 D(11,8,10,9) 109.2413 -DE/DX = 0.0 ! ! D96 D(11,8,10,13) -7.2731 -DE/DX = 0.0 ! ! D97 D(11,8,10,21) -123.9272 -DE/DX = 0.0 ! ! D98 D(20,8,10,9) -135.3616 -DE/DX = 0.0 ! ! D99 D(20,8,10,13) 108.1241 -DE/DX = 0.0 ! ! D100 D(20,8,10,21) -8.5301 -DE/DX = 0.0 ! ! D101 D(7,8,11,12) 84.3232 -DE/DX = 0.0 ! ! D102 D(7,8,11,43) -37.8869 -DE/DX = 0.0 ! ! D103 D(7,8,11,44) -153.9387 -DE/DX = 0.0 ! ! D104 D(10,8,11,12) -46.0971 -DE/DX = 0.0 ! ! D105 D(10,8,11,43) -168.3071 -DE/DX = 0.0 ! ! D106 D(10,8,11,44) 75.6411 -DE/DX = 0.0 ! ! D107 D(20,8,11,12) -161.2417 -DE/DX = 0.0 ! ! D108 D(20,8,11,43) 76.5483 -DE/DX = 0.0 ! ! D109 D(20,8,11,44) -39.5035 -DE/DX = 0.0 ! ! D110 D(6,9,10,8) 129.8026 -DE/DX = 0.0 ! ! D111 D(6,9,10,13) -109.0212 -DE/DX = 0.0 ! ! D112 D(6,9,10,21) 6.3349 -DE/DX = 0.0 ! ! D113 D(15,9,10,8) -60.1137 -DE/DX = 0.0 ! ! D114 D(15,9,10,13) 61.0625 -DE/DX = 0.0 ! ! D115 D(15,9,10,21) 176.4186 -DE/DX = 0.0 ! ! D116 D(8,10,13,14) 48.802 -DE/DX = 0.0 ! ! D117 D(8,10,13,24) -73.6623 -DE/DX = 0.0 ! ! D118 D(8,10,13,25) 173.3186 -DE/DX = 0.0 ! ! D119 D(9,10,13,14) -72.7111 -DE/DX = 0.0 ! ! D120 D(9,10,13,24) 164.8245 -DE/DX = 0.0 ! ! D121 D(9,10,13,25) 51.8055 -DE/DX = 0.0 ! ! D122 D(21,10,13,14) 166.4954 -DE/DX = 0.0 ! ! D123 D(21,10,13,24) 44.031 -DE/DX = 0.0 ! ! D124 D(21,10,13,25) -68.988 -DE/DX = 0.0 ! ! D125 D(8,10,21,51) -61.1343 -DE/DX = 0.0 ! ! D126 D(8,10,21,52) 176.6289 -DE/DX = 0.0 ! ! D127 D(8,10,21,53) 57.8808 -DE/DX = 0.0 ! ! D128 D(9,10,21,51) 64.661 -DE/DX = 0.0 ! ! D129 D(9,10,21,52) -57.5758 -DE/DX = 0.0 ! ! D130 D(9,10,21,53) -176.3239 -DE/DX = 0.0 ! ! D131 D(13,10,21,51) 178.6381 -DE/DX = 0.0 ! ! D132 D(13,10,21,52) 56.4013 -DE/DX = 0.0 ! ! D133 D(13,10,21,53) -62.3467 -DE/DX = 0.0 ! ! D134 D(8,11,12,14) 63.4059 -DE/DX = 0.0 ! ! D135 D(8,11,12,22) -56.0205 -DE/DX = 0.0 ! ! D136 D(8,11,12,23) -172.4817 -DE/DX = 0.0 ! ! D137 D(43,11,12,14) -174.3588 -DE/DX = 0.0 ! ! D138 D(43,11,12,22) 66.2147 -DE/DX = 0.0 ! ! D139 D(43,11,12,23) -50.2464 -DE/DX = 0.0 ! ! D140 D(44,11,12,14) -58.6571 -DE/DX = 0.0 ! ! D141 D(44,11,12,22) -178.0835 -DE/DX = 0.0 ! ! D142 D(44,11,12,23) 65.4553 -DE/DX = 0.0 ! ! D143 D(8,11,43,45) -150.3792 -DE/DX = 0.0 ! ! D144 D(12,11,43,45) 87.2984 -DE/DX = 0.0 ! ! D145 D(44,11,43,45) -31.2026 -DE/DX = 0.0 ! ! D146 D(8,11,44,46) 127.3887 -DE/DX = 0.0 ! ! D147 D(12,11,44,46) -110.5122 -DE/DX = 0.0 ! ! D148 D(43,11,44,46) 8.2705 -DE/DX = 0.0 ! ! D149 D(11,12,14,13) -22.4294 -DE/DX = 0.0 ! ! D150 D(11,12,14,26) 98.2667 -DE/DX = 0.0 ! ! D151 D(11,12,14,27) -144.7862 -DE/DX = 0.0 ! ! D152 D(22,12,14,13) 95.7493 -DE/DX = 0.0 ! ! D153 D(22,12,14,26) -143.5545 -DE/DX = 0.0 ! ! D154 D(22,12,14,27) -26.6074 -DE/DX = 0.0 ! ! D155 D(23,12,14,13) -146.1861 -DE/DX = 0.0 ! ! D156 D(23,12,14,26) -25.4899 -DE/DX = 0.0 ! ! D157 D(23,12,14,27) 91.4572 -DE/DX = 0.0 ! ! D158 D(10,13,14,12) -33.6284 -DE/DX = 0.0 ! ! D159 D(10,13,14,26) -155.5334 -DE/DX = 0.0 ! ! D160 D(10,13,14,27) 87.713 -DE/DX = 0.0 ! ! D161 D(24,13,14,12) 87.5614 -DE/DX = 0.0 ! ! D162 D(24,13,14,26) -34.3436 -DE/DX = 0.0 ! ! D163 D(24,13,14,27) -151.0971 -DE/DX = 0.0 ! ! D164 D(25,13,14,12) -157.4947 -DE/DX = 0.0 ! ! D165 D(25,13,14,26) 80.6003 -DE/DX = 0.0 ! ! D166 D(25,13,14,27) -36.1532 -DE/DX = 0.0 ! ! D167 D(11,43,45,46) 50.2074 -DE/DX = 0.0 ! ! D168 D(11,43,45,47) -71.141 -DE/DX = 0.0 ! ! D169 D(11,43,45,48) 170.2938 -DE/DX = 0.0 ! ! D170 D(11,44,46,45) 24.0628 -DE/DX = 0.0 ! ! D171 D(11,44,46,49) 144.5505 -DE/DX = 0.0 ! ! D172 D(11,44,46,50) -96.8364 -DE/DX = 0.0 ! ! D173 D(43,45,46,44) -48.9368 -DE/DX = 0.0 ! ! D174 D(43,45,46,49) -166.8763 -DE/DX = 0.0 ! ! D175 D(43,45,46,50) 71.369 -DE/DX = 0.0 ! ! D176 D(47,45,46,44) 71.8176 -DE/DX = 0.0 ! ! D177 D(47,45,46,49) -46.1218 -DE/DX = 0.0 ! ! D178 D(47,45,46,50) -167.8766 -DE/DX = 0.0 ! ! D179 D(48,45,46,44) -166.1565 -DE/DX = 0.0 ! ! D180 D(48,45,46,49) 75.9041 -DE/DX = 0.0 ! ! D181 D(48,45,46,50) -45.8507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.744229 -0.568718 0.658731 2 6 0 -3.734795 0.658641 -0.326767 3 6 0 -2.530971 -1.254102 0.037563 4 6 0 -3.652880 -0.024276 -1.716356 5 6 0 -1.351490 -1.371879 0.664088 6 6 0 -2.540741 1.642648 -0.091240 7 6 0 0.004964 -1.432357 0.027412 8 6 0 0.862826 -0.219176 0.513195 9 6 0 -1.130391 1.160086 -0.495699 10 6 0 0.093692 1.187512 0.463783 11 6 0 2.260271 -0.171992 -0.184696 12 6 0 2.158154 0.534608 -1.544480 13 6 0 0.997641 2.325914 -0.111049 14 6 0 1.737540 2.014414 -1.423353 15 8 0 -0.914730 0.908706 -1.676519 16 1 0 -4.653993 1.245485 -0.211026 17 1 0 -1.334593 -1.260558 1.746590 18 1 0 0.529059 -2.346913 0.325982 19 1 0 -0.070630 -1.438084 -1.060889 20 1 0 1.060319 -0.409495 1.571926 21 6 0 -0.247370 1.594880 1.908771 22 1 0 1.398028 -0.001519 -2.119509 23 1 0 3.105456 0.446364 -2.083367 24 1 0 1.727211 2.575680 0.665510 25 1 0 0.387277 3.228919 -0.232963 26 1 0 2.620308 2.660220 -1.472916 27 1 0 1.106046 2.262815 -2.278814 28 6 0 -5.048989 -1.387396 0.496934 29 1 0 -5.198672 -1.779756 -0.509947 30 1 0 -5.917647 -0.767952 0.746206 31 1 0 -5.037755 -2.240780 1.182712 32 6 0 -3.642325 -0.193101 2.139566 33 1 0 -4.543682 0.346990 2.448198 34 1 0 -2.786725 0.439238 2.370119 35 1 0 -3.566175 -1.091861 2.760770 36 6 0 -2.775591 -1.288959 -1.461096 37 1 0 -2.563223 2.005408 0.935455 38 1 0 -2.721418 2.510508 -0.737122 39 1 0 -3.304991 -2.209240 -1.734391 40 1 0 -1.851570 -1.267085 -2.036918 41 1 0 -3.202491 0.629979 -2.462460 42 1 0 -4.652929 -0.294087 -2.065276 43 16 0 2.935778 -1.899681 -0.401824 44 16 0 3.524752 0.728975 0.919815 45 6 0 4.692697 -1.409959 -0.303148 46 6 0 4.847396 -0.548703 0.942857 47 1 0 4.987185 -0.863650 -1.203454 48 1 0 5.283178 -2.328168 -0.236502 49 1 0 5.808847 -0.026918 0.953319 50 1 0 4.759770 -1.156104 1.846807 51 1 0 -0.900863 0.873138 2.399715 52 1 0 -0.723639 2.579356 1.952337 53 1 0 0.675218 1.651208 2.494114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5036781 0.1480650 0.1406384 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87694 -88.87153 -19.13041 -10.27251 -10.25469 Alpha occ. eigenvalues -- -10.22320 -10.22076 -10.20811 -10.20519 -10.19809 Alpha occ. eigenvalues -- -10.19422 -10.18764 -10.18646 -10.18437 -10.18345 Alpha occ. eigenvalues -- -10.18011 -10.17869 -10.17554 -10.17522 -10.17498 Alpha occ. eigenvalues -- -10.17272 -10.17206 -10.17147 -7.93799 -7.93226 Alpha occ. eigenvalues -- -5.90301 -5.89964 -5.89742 -5.89389 -5.89259 Alpha occ. eigenvalues -- -5.88684 -1.03349 -0.86500 -0.85842 -0.82468 Alpha occ. eigenvalues -- -0.78747 -0.77598 -0.75762 -0.75199 -0.72829 Alpha occ. eigenvalues -- -0.72752 -0.70019 -0.67599 -0.67244 -0.65340 Alpha occ. eigenvalues -- -0.64316 -0.61577 -0.59878 -0.58838 -0.58434 Alpha occ. eigenvalues -- -0.55237 -0.52157 -0.50381 -0.49460 -0.48357 Alpha occ. eigenvalues -- -0.47623 -0.47157 -0.46704 -0.46065 -0.45488 Alpha occ. eigenvalues -- -0.44934 -0.44331 -0.43426 -0.42351 -0.41557 Alpha occ. eigenvalues -- -0.41317 -0.40510 -0.39826 -0.39473 -0.39109 Alpha occ. eigenvalues -- -0.38438 -0.37957 -0.37546 -0.37265 -0.36958 Alpha occ. eigenvalues -- -0.36052 -0.35910 -0.35688 -0.34927 -0.34772 Alpha occ. eigenvalues -- -0.34149 -0.33477 -0.33282 -0.32806 -0.31976 Alpha occ. eigenvalues -- -0.31454 -0.30745 -0.30167 -0.30096 -0.28975 Alpha occ. eigenvalues -- -0.28785 -0.23696 -0.23468 -0.22977 -0.22405 Alpha virt. eigenvalues -- -0.01568 0.00465 0.01453 0.04429 0.06374 Alpha virt. eigenvalues -- 0.07146 0.08112 0.09422 0.10147 0.10971 Alpha virt. eigenvalues -- 0.11592 0.12077 0.12218 0.12726 0.12763 Alpha virt. eigenvalues -- 0.13586 0.14340 0.14534 0.15080 0.15397 Alpha virt. eigenvalues -- 0.15974 0.16236 0.16632 0.17316 0.17429 Alpha virt. eigenvalues -- 0.17905 0.18322 0.18775 0.19162 0.19440 Alpha virt. eigenvalues -- 0.19860 0.20087 0.20552 0.21725 0.21967 Alpha virt. eigenvalues -- 0.22479 0.22635 0.22823 0.23135 0.24055 Alpha virt. eigenvalues -- 0.24200 0.24949 0.25189 0.25627 0.26400 Alpha virt. eigenvalues -- 0.26549 0.27371 0.28349 0.29340 0.29968 Alpha virt. eigenvalues -- 0.31451 0.31846 0.32480 0.33477 0.34679 Alpha virt. eigenvalues -- 0.35514 0.36571 0.37141 0.38619 0.40193 Alpha virt. eigenvalues -- 0.40923 0.42269 0.43162 0.44902 0.45448 Alpha virt. eigenvalues -- 0.47026 0.48252 0.49669 0.50340 0.51111 Alpha virt. eigenvalues -- 0.52101 0.52602 0.53578 0.54527 0.54901 Alpha virt. eigenvalues -- 0.55439 0.56276 0.56685 0.57494 0.57829 Alpha virt. eigenvalues -- 0.59009 0.59430 0.60084 0.60857 0.61221 Alpha virt. eigenvalues -- 0.62001 0.62636 0.63143 0.64387 0.65098 Alpha virt. eigenvalues -- 0.65612 0.66437 0.66828 0.67516 0.68053 Alpha virt. eigenvalues -- 0.68969 0.70066 0.71183 0.71463 0.72221 Alpha virt. eigenvalues -- 0.72560 0.72768 0.73963 0.74270 0.74933 Alpha virt. eigenvalues -- 0.76208 0.77565 0.78935 0.79615 0.80604 Alpha virt. eigenvalues -- 0.81052 0.82290 0.82322 0.82447 0.82988 Alpha virt. eigenvalues -- 0.83413 0.83809 0.84005 0.84965 0.85401 Alpha virt. eigenvalues -- 0.85839 0.86859 0.86998 0.87606 0.87683 Alpha virt. eigenvalues -- 0.88139 0.88399 0.88794 0.89369 0.89753 Alpha virt. eigenvalues -- 0.90624 0.90817 0.91215 0.91466 0.92242 Alpha virt. eigenvalues -- 0.92719 0.93068 0.94254 0.94428 0.94791 Alpha virt. eigenvalues -- 0.95489 0.95570 0.96380 0.96930 0.97360 Alpha virt. eigenvalues -- 0.97752 0.98392 0.99934 1.00045 1.00326 Alpha virt. eigenvalues -- 1.00476 1.01525 1.02145 1.03597 1.04494 Alpha virt. eigenvalues -- 1.05673 1.06361 1.07493 1.08676 1.09470 Alpha virt. eigenvalues -- 1.10235 1.11437 1.12539 1.15907 1.16016 Alpha virt. eigenvalues -- 1.18468 1.19431 1.20497 1.23183 1.24806 Alpha virt. eigenvalues -- 1.26216 1.28079 1.29037 1.30633 1.33739 Alpha virt. eigenvalues -- 1.35387 1.36838 1.37052 1.38529 1.41909 Alpha virt. eigenvalues -- 1.43757 1.44028 1.44515 1.45405 1.46786 Alpha virt. eigenvalues -- 1.48070 1.49684 1.50333 1.52311 1.54905 Alpha virt. eigenvalues -- 1.56204 1.57733 1.58269 1.60676 1.61987 Alpha virt. eigenvalues -- 1.63166 1.64845 1.65382 1.66315 1.67287 Alpha virt. eigenvalues -- 1.67855 1.70394 1.70857 1.71222 1.72562 Alpha virt. eigenvalues -- 1.73671 1.74353 1.75545 1.76953 1.77244 Alpha virt. eigenvalues -- 1.77901 1.79902 1.80813 1.81313 1.82157 Alpha virt. eigenvalues -- 1.83238 1.84297 1.84814 1.85434 1.87159 Alpha virt. eigenvalues -- 1.87515 1.87969 1.88550 1.89336 1.90010 Alpha virt. eigenvalues -- 1.90714 1.92042 1.92804 1.93376 1.94845 Alpha virt. eigenvalues -- 1.95426 1.95821 1.97574 1.97989 1.98708 Alpha virt. eigenvalues -- 1.98963 2.00291 2.01782 2.02839 2.03432 Alpha virt. eigenvalues -- 2.03949 2.04123 2.05233 2.05663 2.06965 Alpha virt. eigenvalues -- 2.08122 2.08420 2.08582 2.09667 2.10014 Alpha virt. eigenvalues -- 2.10637 2.11169 2.12065 2.12302 2.12867 Alpha virt. eigenvalues -- 2.13783 2.14289 2.14952 2.16100 2.16244 Alpha virt. eigenvalues -- 2.17417 2.18454 2.19318 2.20455 2.20961 Alpha virt. eigenvalues -- 2.21419 2.22599 2.24838 2.25456 2.26766 Alpha virt. eigenvalues -- 2.27499 2.28445 2.29139 2.29776 2.30858 Alpha virt. eigenvalues -- 2.31600 2.31927 2.32334 2.33676 2.36151 Alpha virt. eigenvalues -- 2.36860 2.37298 2.38354 2.38953 2.40508 Alpha virt. eigenvalues -- 2.41472 2.42406 2.43575 2.43834 2.44461 Alpha virt. eigenvalues -- 2.45322 2.45670 2.47741 2.48657 2.49481 Alpha virt. eigenvalues -- 2.50211 2.50457 2.50720 2.52348 2.53100 Alpha virt. eigenvalues -- 2.54026 2.54990 2.56227 2.57493 2.58111 Alpha virt. eigenvalues -- 2.60655 2.61061 2.62015 2.63417 2.63765 Alpha virt. eigenvalues -- 2.64672 2.65268 2.67345 2.67662 2.68949 Alpha virt. eigenvalues -- 2.69348 2.70005 2.70453 2.71593 2.72779 Alpha virt. eigenvalues -- 2.73111 2.74413 2.75604 2.75734 2.76915 Alpha virt. eigenvalues -- 2.78132 2.79001 2.80046 2.80382 2.80691 Alpha virt. eigenvalues -- 2.81214 2.82347 2.82929 2.84319 2.84661 Alpha virt. eigenvalues -- 2.85665 2.87183 2.87410 2.88220 2.89624 Alpha virt. eigenvalues -- 2.89713 2.90825 2.92093 2.92772 2.93008 Alpha virt. eigenvalues -- 2.96891 2.97658 2.99213 3.02334 3.02781 Alpha virt. eigenvalues -- 3.05037 3.05349 3.07271 3.10102 3.13143 Alpha virt. eigenvalues -- 3.20967 3.22815 3.23761 3.26029 3.26273 Alpha virt. eigenvalues -- 3.29666 3.31095 3.32224 3.33275 3.35673 Alpha virt. eigenvalues -- 3.37479 3.37810 3.40008 3.42875 3.43873 Alpha virt. eigenvalues -- 3.43999 3.44875 3.45725 3.45790 3.46485 Alpha virt. eigenvalues -- 3.47964 3.48898 3.50094 3.51116 3.52355 Alpha virt. eigenvalues -- 3.53851 3.54693 3.55203 3.56956 3.58367 Alpha virt. eigenvalues -- 3.94182 4.01004 4.14559 4.23608 4.30922 Alpha virt. eigenvalues -- 4.35239 4.36203 4.44582 4.47371 4.48990 Alpha virt. eigenvalues -- 4.56044 4.56889 4.58671 4.60486 4.63147 Alpha virt. eigenvalues -- 4.66139 4.69697 4.72453 4.83640 4.85369 Alpha virt. eigenvalues -- 4.88559 4.90055 4.97250 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.014038 2 C -0.067000 3 C 0.110561 4 C -0.190218 5 C -0.167129 6 C -0.239268 7 C -0.223626 8 C -0.033034 9 C 0.442747 10 C -0.010819 11 C -0.306423 12 C -0.140256 13 C -0.207552 14 C -0.174328 15 O -0.506315 16 H 0.088121 17 H 0.086652 18 H 0.124638 19 H 0.121009 20 H 0.119313 21 C -0.342888 22 H 0.126288 23 H 0.101611 24 H 0.120354 25 H 0.100661 26 H 0.099985 27 H 0.110410 28 C -0.315576 29 H 0.107400 30 H 0.102895 31 H 0.105674 32 C -0.330123 33 H 0.103008 34 H 0.102575 35 H 0.107577 36 C -0.226689 37 H 0.107510 38 H 0.128021 39 H 0.106363 40 H 0.118127 41 H 0.109757 42 H 0.094881 43 S 0.083432 44 S 0.052678 45 C -0.338754 46 C -0.331864 47 H 0.155132 48 H 0.156649 49 H 0.153327 50 H 0.152767 51 H 0.114090 52 H 0.107990 53 H 0.115620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014038 2 C 0.021121 3 C 0.110561 4 C 0.014420 5 C -0.080477 6 C -0.003738 7 C 0.022021 8 C 0.086279 9 C 0.442747 10 C -0.010819 11 C -0.306423 12 C 0.087643 13 C 0.013463 14 C 0.036067 15 O -0.506315 21 C -0.005188 28 C 0.000393 32 C -0.016963 36 C -0.002199 43 S 0.083432 44 S 0.052678 45 C -0.026973 46 C -0.025769 Electronic spatial extent (au): = 8406.3614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2797 Y= 0.5913 Z= 1.6754 Tot= 1.7985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.4039 YY= -155.9025 ZZ= -159.1071 XY= -6.4984 XZ= -2.7049 YZ= 0.1134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0673 YY= -6.4313 ZZ= -9.6360 XY= -6.4984 XZ= -2.7049 YZ= 0.1134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.3309 YYY= 18.5350 ZZZ= 1.1760 XYY= -6.7449 XXY= -28.6374 XXZ= -0.8958 XZZ= 2.1492 YZZ= -3.6668 YYZ= -1.9124 XYZ= -9.2444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7523.2416 YYYY= -1809.9221 ZZZZ= -1382.7597 XXXY= -222.7797 XXXZ= 36.7108 YYYX= -40.7247 YYYZ= -9.1136 ZZZX= -1.6917 ZZZY= -11.2898 XXYY= -1666.3905 XXZZ= -1602.1064 YYZZ= -532.3044 XXYZ= -9.5501 YYXZ= 8.9046 ZZXY= 5.8636 N-N= 2.533514512315D+03 E-N=-8.942237525905D+03 KE= 1.640916616783D+03 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\15- Nov-2013\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\Title\\0,1\C,8.0786705947,-7.6889428981, 3.9366585299\C,8.9444845903,-6.6325062459,4.7189712691\C,7.1628648993, -6.6593887633,3.2817438433\C,7.8670727355,-5.7598475153,5.4130110623\C ,7.1686727096,-6.4007206912,1.9662069849\C,9.8775082631,-5.7796443923, 3.7961477043\C,6.8332247187,-5.0984766435,1.3024162066\C,8.0811239171, -4.5768253241,0.5186141309\C,9.2082732576,-4.7272278722,2.8850579367\C ,9.4507407609,-4.6421154926,1.3508806251\C,7.8268207728,-3.1748335992, -0.1231644892\C,8.0905805461,-2.0599165677,0.8996343969\C,10.301664108 8,-3.3426382679,1.1753684808\C,9.560043385,-2.0086691289,1.3681078967\ O,8.5963233459,-3.8034007349,3.4105090859\H,9.5944668632,-7.1366814897 ,5.4442561798\H,7.6031454009,-7.1446252786,1.3011290818\H,6.0224360359 ,-5.2340643672,0.578213665\H,6.5009865867,-4.3585661591,2.0320019057\H ,8.2104680696,-5.2719066546,-0.3158131691\C,10.2991832006,-5.794076997 8,0.7822044662\H,7.4529602921,-2.2698615616,1.7629104307\H,7.783877432 ,-1.0947077963,0.487479903\H,10.7303829196,-3.3764955366,0.1690127567\ H,11.1606256517,-3.3928326581,1.855435223\H,10.1040697372,-1.238269650 4,0.8119405728\H,9.574707192,-1.7193308902,2.4208992525\C,7.3321042556 ,-8.6199915122,4.9238758655\H,6.6617722486,-8.0917166583,5.6033912586\ H,8.0506107639,-9.1801512816,5.5324663392\H,6.729170879,-9.3436963966, 4.3658396423\C,8.8804074345,-8.5957020004,2.9989217851\H,9.5435982764, -9.2412803005,3.5844147111\H,9.4986361354,-8.0492947088,2.2887866121\H ,8.2106552598,-9.243974657,2.4239105946\C,6.6884240651,-5.7366513862,4 .3910193276\H,10.536407838,-6.4391688308,3.2330471644\H,10.5168505587, -5.1879733636,4.4625973876\H,5.7632860047,-6.1247303052,4.8330438485\H ,6.4765770237,-4.7292398142,4.0359045851\H,8.2337641353,-4.7551981877, 5.622266552\H,7.5663116839,-6.2125006498,6.3613195249\S,6.0767199816,- 3.0632257846,-0.7658579524\S,8.9412325114,-2.9303828556,-1.6492478556\ C,6.4633839946,-1.8907043149,-2.1119688839\C,7.6519089039,-2.460941103 9,-2.8738490185\H,6.6901690742,-0.9022642693,-1.7029660557\H,5.5743697 326,-1.817152504,-2.7447887522\H,8.0914654258,-1.7182874225,-3.5461680 139\H,7.3553518531,-3.3380327429,-3.4539385618\H,9.8032139558,-6.76047 70257,0.8774748659\H,11.2776751431,-5.8572609982,1.2685016461\H,10.473 8448745,-5.6202277482,-0.283740549\\Version=ES64L-G09RevD.01\State=1-A \HF=-1651.8815737\RMSD=3.114e-09\RMSF=8.778e-06\Dipole=0.4286984,-0.48 38875,-0.287683\Quadrupole=-4.2446145,0.7825314,3.4620831,-3.4766246,5 .1915401,-9.0271861\PG=C01 [X(C20H30O1S2)]\\@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 7 hours 40 minutes 3.1 seconds. File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 06:41:09 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ----- Title ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,8.0786705947,-7.6889428981,3.9366585299 C,0,8.9444845903,-6.6325062459,4.7189712691 C,0,7.1628648993,-6.6593887633,3.2817438433 C,0,7.8670727355,-5.7598475153,5.4130110623 C,0,7.1686727096,-6.4007206912,1.9662069849 C,0,9.8775082631,-5.7796443923,3.7961477043 C,0,6.8332247187,-5.0984766435,1.3024162066 C,0,8.0811239171,-4.5768253241,0.5186141309 C,0,9.2082732576,-4.7272278722,2.8850579367 C,0,9.4507407609,-4.6421154926,1.3508806251 C,0,7.8268207728,-3.1748335992,-0.1231644892 C,0,8.0905805461,-2.0599165677,0.8996343969 C,0,10.3016641088,-3.3426382679,1.1753684808 C,0,9.560043385,-2.0086691289,1.3681078967 O,0,8.5963233459,-3.8034007349,3.4105090859 H,0,9.5944668632,-7.1366814897,5.4442561798 H,0,7.6031454009,-7.1446252786,1.3011290818 H,0,6.0224360359,-5.2340643672,0.578213665 H,0,6.5009865867,-4.3585661591,2.0320019057 H,0,8.2104680696,-5.2719066546,-0.3158131691 C,0,10.2991832006,-5.7940769978,0.7822044662 H,0,7.4529602921,-2.2698615616,1.7629104307 H,0,7.783877432,-1.0947077963,0.487479903 H,0,10.7303829196,-3.3764955366,0.1690127567 H,0,11.1606256517,-3.3928326581,1.855435223 H,0,10.1040697372,-1.2382696504,0.8119405728 H,0,9.574707192,-1.7193308902,2.4208992525 C,0,7.3321042556,-8.6199915122,4.9238758655 H,0,6.6617722486,-8.0917166583,5.6033912586 H,0,8.0506107639,-9.1801512816,5.5324663392 H,0,6.729170879,-9.3436963966,4.3658396423 C,0,8.8804074345,-8.5957020004,2.9989217851 H,0,9.5435982764,-9.2412803005,3.5844147111 H,0,9.4986361354,-8.0492947088,2.2887866121 H,0,8.2106552598,-9.243974657,2.4239105946 C,0,6.6884240651,-5.7366513862,4.3910193276 H,0,10.536407838,-6.4391688308,3.2330471644 H,0,10.5168505587,-5.1879733636,4.4625973876 H,0,5.7632860047,-6.1247303052,4.8330438485 H,0,6.4765770237,-4.7292398142,4.0359045851 H,0,8.2337641353,-4.7551981877,5.622266552 H,0,7.5663116839,-6.2125006498,6.3613195249 S,0,6.0767199816,-3.0632257846,-0.7658579524 S,0,8.9412325114,-2.9303828556,-1.6492478556 C,0,6.4633839946,-1.8907043149,-2.1119688839 C,0,7.6519089039,-2.4609411039,-2.8738490185 H,0,6.6901690742,-0.9022642693,-1.7029660557 H,0,5.5743697326,-1.817152504,-2.7447887522 H,0,8.0914654258,-1.7182874225,-3.5461680139 H,0,7.3553518531,-3.3380327429,-3.4539385618 H,0,9.8032139558,-6.7604770257,0.8774748659 H,0,11.2776751431,-5.8572609982,1.2685016461 H,0,10.4738448745,-5.6202277482,-0.283740549 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5741 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5256 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.5488 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.5311 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5505 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5651 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0967 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.3407 calculate D2E/DX2 analytically ! ! R9 R(3,36) 1.5189 calculate D2E/DX2 analytically ! ! R10 R(4,36) 1.5602 calculate D2E/DX2 analytically ! ! R11 R(4,41) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(4,42) 1.093 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4997 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.5445 calculate D2E/DX2 analytically ! ! R16 R(6,37) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(6,38) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5632 calculate D2E/DX2 analytically ! ! R19 R(7,18) 1.0956 calculate D2E/DX2 analytically ! ! R20 R(7,19) 1.0909 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.604 calculate D2E/DX2 analytically ! ! R22 R(8,11) 1.5627 calculate D2E/DX2 analytically ! ! R23 R(8,20) 1.0937 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.5555 calculate D2E/DX2 analytically ! ! R25 R(9,15) 1.2264 calculate D2E/DX2 analytically ! ! R26 R(10,13) 1.5632 calculate D2E/DX2 analytically ! ! R27 R(10,21) 1.5396 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5358 calculate D2E/DX2 analytically ! ! R29 R(11,43) 1.8677 calculate D2E/DX2 analytically ! ! R30 R(11,44) 1.9054 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.5432 calculate D2E/DX2 analytically ! ! R32 R(12,22) 1.0936 calculate D2E/DX2 analytically ! ! R33 R(12,23) 1.0934 calculate D2E/DX2 analytically ! ! R34 R(13,14) 1.5384 calculate D2E/DX2 analytically ! ! R35 R(13,24) 1.0944 calculate D2E/DX2 analytically ! ! R36 R(13,25) 1.0967 calculate D2E/DX2 analytically ! ! R37 R(14,26) 1.0949 calculate D2E/DX2 analytically ! ! R38 R(14,27) 1.0919 calculate D2E/DX2 analytically ! ! R39 R(21,51) 1.0904 calculate D2E/DX2 analytically ! ! R40 R(21,52) 1.0945 calculate D2E/DX2 analytically ! ! R41 R(21,53) 1.0941 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.0909 calculate D2E/DX2 analytically ! ! R43 R(28,30) 1.0956 calculate D2E/DX2 analytically ! ! R44 R(28,31) 1.0948 calculate D2E/DX2 analytically ! ! R45 R(32,33) 1.0952 calculate D2E/DX2 analytically ! ! R46 R(32,34) 1.0886 calculate D2E/DX2 analytically ! ! R47 R(32,35) 1.0952 calculate D2E/DX2 analytically ! ! R48 R(36,39) 1.0963 calculate D2E/DX2 analytically ! ! R49 R(36,40) 1.089 calculate D2E/DX2 analytically ! ! R50 R(43,45) 1.8266 calculate D2E/DX2 analytically ! ! R51 R(44,46) 1.8391 calculate D2E/DX2 analytically ! ! R52 R(45,46) 1.5226 calculate D2E/DX2 analytically ! ! R53 R(45,47) 1.0935 calculate D2E/DX2 analytically ! ! R54 R(45,48) 1.0937 calculate D2E/DX2 analytically ! ! R55 R(46,49) 1.094 calculate D2E/DX2 analytically ! ! R56 R(46,50) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.1989 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 110.5975 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 114.4459 calculate D2E/DX2 analytically ! ! A4 A(3,1,28) 112.9507 calculate D2E/DX2 analytically ! ! A5 A(3,1,32) 116.8117 calculate D2E/DX2 analytically ! ! A6 A(28,1,32) 106.6649 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 102.591 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 113.6151 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 110.2517 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 111.8072 calculate D2E/DX2 analytically ! ! A11 A(4,2,16) 111.9969 calculate D2E/DX2 analytically ! ! A12 A(6,2,16) 106.687 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 123.2845 calculate D2E/DX2 analytically ! ! A14 A(1,3,36) 106.4968 calculate D2E/DX2 analytically ! ! A15 A(5,3,36) 126.9228 calculate D2E/DX2 analytically ! ! A16 A(2,4,36) 103.8926 calculate D2E/DX2 analytically ! ! A17 A(2,4,41) 111.7775 calculate D2E/DX2 analytically ! ! A18 A(2,4,42) 110.2729 calculate D2E/DX2 analytically ! ! A19 A(36,4,41) 111.486 calculate D2E/DX2 analytically ! ! A20 A(36,4,42) 111.5065 calculate D2E/DX2 analytically ! ! A21 A(41,4,42) 107.9259 calculate D2E/DX2 analytically ! ! A22 A(3,5,7) 126.9323 calculate D2E/DX2 analytically ! ! A23 A(3,5,17) 117.9995 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 114.3526 calculate D2E/DX2 analytically ! ! A25 A(2,6,9) 117.4396 calculate D2E/DX2 analytically ! ! A26 A(2,6,37) 109.6043 calculate D2E/DX2 analytically ! ! A27 A(2,6,38) 106.4505 calculate D2E/DX2 analytically ! ! A28 A(9,6,37) 111.7013 calculate D2E/DX2 analytically ! ! A29 A(9,6,38) 104.0891 calculate D2E/DX2 analytically ! ! A30 A(37,6,38) 106.7484 calculate D2E/DX2 analytically ! ! A31 A(5,7,8) 109.4595 calculate D2E/DX2 analytically ! ! A32 A(5,7,18) 110.528 calculate D2E/DX2 analytically ! ! A33 A(5,7,19) 111.165 calculate D2E/DX2 analytically ! ! A34 A(8,7,18) 107.4961 calculate D2E/DX2 analytically ! ! A35 A(8,7,19) 110.616 calculate D2E/DX2 analytically ! ! A36 A(18,7,19) 107.4959 calculate D2E/DX2 analytically ! ! A37 A(7,8,10) 114.0724 calculate D2E/DX2 analytically ! ! A38 A(7,8,11) 112.048 calculate D2E/DX2 analytically ! ! A39 A(7,8,20) 105.3592 calculate D2E/DX2 analytically ! ! A40 A(10,8,11) 112.8649 calculate D2E/DX2 analytically ! ! A41 A(10,8,20) 105.6061 calculate D2E/DX2 analytically ! ! A42 A(11,8,20) 106.027 calculate D2E/DX2 analytically ! ! A43 A(6,9,10) 123.4716 calculate D2E/DX2 analytically ! ! A44 A(6,9,15) 118.4734 calculate D2E/DX2 analytically ! ! A45 A(10,9,15) 117.3308 calculate D2E/DX2 analytically ! ! A46 A(8,10,9) 112.3879 calculate D2E/DX2 analytically ! ! A47 A(8,10,13) 111.8834 calculate D2E/DX2 analytically ! ! A48 A(8,10,21) 108.021 calculate D2E/DX2 analytically ! ! A49 A(9,10,13) 103.9498 calculate D2E/DX2 analytically ! ! A50 A(9,10,21) 114.1583 calculate D2E/DX2 analytically ! ! A51 A(13,10,21) 106.2931 calculate D2E/DX2 analytically ! ! A52 A(8,11,12) 110.477 calculate D2E/DX2 analytically ! ! A53 A(8,11,43) 110.3289 calculate D2E/DX2 analytically ! ! A54 A(8,11,44) 110.4165 calculate D2E/DX2 analytically ! ! A55 A(12,11,43) 110.2861 calculate D2E/DX2 analytically ! ! A56 A(12,11,44) 109.8651 calculate D2E/DX2 analytically ! ! A57 A(43,11,44) 105.3531 calculate D2E/DX2 analytically ! ! A58 A(11,12,14) 112.9429 calculate D2E/DX2 analytically ! ! A59 A(11,12,22) 106.6317 calculate D2E/DX2 analytically ! ! A60 A(11,12,23) 109.9757 calculate D2E/DX2 analytically ! ! A61 A(14,12,22) 108.7803 calculate D2E/DX2 analytically ! ! A62 A(14,12,23) 110.6228 calculate D2E/DX2 analytically ! ! A63 A(22,12,23) 107.667 calculate D2E/DX2 analytically ! ! A64 A(10,13,14) 116.3822 calculate D2E/DX2 analytically ! ! A65 A(10,13,24) 106.9044 calculate D2E/DX2 analytically ! ! A66 A(10,13,25) 108.5825 calculate D2E/DX2 analytically ! ! A67 A(14,13,24) 109.3224 calculate D2E/DX2 analytically ! ! A68 A(14,13,25) 109.8501 calculate D2E/DX2 analytically ! ! A69 A(24,13,25) 105.1872 calculate D2E/DX2 analytically ! ! A70 A(12,14,13) 113.0926 calculate D2E/DX2 analytically ! ! A71 A(12,14,26) 110.017 calculate D2E/DX2 analytically ! ! A72 A(12,14,27) 108.3176 calculate D2E/DX2 analytically ! ! A73 A(13,14,26) 107.876 calculate D2E/DX2 analytically ! ! A74 A(13,14,27) 110.1264 calculate D2E/DX2 analytically ! ! A75 A(26,14,27) 107.2558 calculate D2E/DX2 analytically ! ! A76 A(10,21,51) 112.3466 calculate D2E/DX2 analytically ! ! A77 A(10,21,52) 111.8242 calculate D2E/DX2 analytically ! ! A78 A(10,21,53) 109.2059 calculate D2E/DX2 analytically ! ! A79 A(51,21,52) 108.4607 calculate D2E/DX2 analytically ! ! A80 A(51,21,53) 107.3718 calculate D2E/DX2 analytically ! ! A81 A(52,21,53) 107.4181 calculate D2E/DX2 analytically ! ! A82 A(1,28,29) 113.71 calculate D2E/DX2 analytically ! ! A83 A(1,28,30) 110.1996 calculate D2E/DX2 analytically ! ! A84 A(1,28,31) 109.7509 calculate D2E/DX2 analytically ! ! A85 A(29,28,30) 107.7305 calculate D2E/DX2 analytically ! ! A86 A(29,28,31) 107.4083 calculate D2E/DX2 analytically ! ! A87 A(30,28,31) 107.8372 calculate D2E/DX2 analytically ! ! A88 A(1,32,33) 109.8015 calculate D2E/DX2 analytically ! ! A89 A(1,32,34) 113.5557 calculate D2E/DX2 analytically ! ! A90 A(1,32,35) 110.6026 calculate D2E/DX2 analytically ! ! A91 A(33,32,34) 107.5011 calculate D2E/DX2 analytically ! ! A92 A(33,32,35) 107.5828 calculate D2E/DX2 analytically ! ! A93 A(34,32,35) 107.5722 calculate D2E/DX2 analytically ! ! A94 A(3,36,4) 103.4964 calculate D2E/DX2 analytically ! ! A95 A(3,36,39) 110.06 calculate D2E/DX2 analytically ! ! A96 A(3,36,40) 112.6198 calculate D2E/DX2 analytically ! ! A97 A(4,36,39) 111.6003 calculate D2E/DX2 analytically ! ! A98 A(4,36,40) 111.9827 calculate D2E/DX2 analytically ! ! A99 A(39,36,40) 107.1452 calculate D2E/DX2 analytically ! ! A100 A(11,43,45) 95.3704 calculate D2E/DX2 analytically ! ! A101 A(11,44,46) 98.9763 calculate D2E/DX2 analytically ! ! A102 A(43,45,46) 107.0736 calculate D2E/DX2 analytically ! ! A103 A(43,45,47) 110.3963 calculate D2E/DX2 analytically ! ! A104 A(43,45,48) 107.3078 calculate D2E/DX2 analytically ! ! A105 A(46,45,47) 111.3344 calculate D2E/DX2 analytically ! ! A106 A(46,45,48) 111.7259 calculate D2E/DX2 analytically ! ! A107 A(47,45,48) 108.9173 calculate D2E/DX2 analytically ! ! A108 A(44,46,45) 108.0383 calculate D2E/DX2 analytically ! ! A109 A(44,46,49) 107.5067 calculate D2E/DX2 analytically ! ! A110 A(44,46,50) 109.8101 calculate D2E/DX2 analytically ! ! A111 A(45,46,49) 111.526 calculate D2E/DX2 analytically ! ! A112 A(45,46,50) 110.7598 calculate D2E/DX2 analytically ! ! A113 A(49,46,50) 109.1313 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 50.0166 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -70.8528 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,16) 169.4548 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,4) -66.8866 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,6) 172.2441 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,16) 52.5516 calculate D2E/DX2 analytically ! ! D7 D(32,1,2,4) 172.6245 calculate D2E/DX2 analytically ! ! D8 D(32,1,2,6) 51.7551 calculate D2E/DX2 analytically ! ! D9 D(32,1,2,16) -67.9373 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) 111.5698 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,36) -49.147 calculate D2E/DX2 analytically ! ! D12 D(28,1,3,5) -133.4598 calculate D2E/DX2 analytically ! ! D13 D(28,1,3,36) 65.8234 calculate D2E/DX2 analytically ! ! D14 D(32,1,3,5) -9.1995 calculate D2E/DX2 analytically ! ! D15 D(32,1,3,36) -169.9163 calculate D2E/DX2 analytically ! ! D16 D(2,1,28,29) 59.2629 calculate D2E/DX2 analytically ! ! D17 D(2,1,28,30) -61.8011 calculate D2E/DX2 analytically ! ! D18 D(2,1,28,31) 179.5859 calculate D2E/DX2 analytically ! ! D19 D(3,1,28,29) -46.0606 calculate D2E/DX2 analytically ! ! D20 D(3,1,28,30) -167.1247 calculate D2E/DX2 analytically ! ! D21 D(3,1,28,31) 74.2623 calculate D2E/DX2 analytically ! ! D22 D(32,1,28,29) -175.7088 calculate D2E/DX2 analytically ! ! D23 D(32,1,28,30) 63.2271 calculate D2E/DX2 analytically ! ! D24 D(32,1,28,31) -55.3859 calculate D2E/DX2 analytically ! ! D25 D(2,1,32,33) 66.3676 calculate D2E/DX2 analytically ! ! D26 D(2,1,32,34) -54.0068 calculate D2E/DX2 analytically ! ! D27 D(2,1,32,35) -175.0542 calculate D2E/DX2 analytically ! ! D28 D(3,1,32,33) 176.3219 calculate D2E/DX2 analytically ! ! D29 D(3,1,32,34) 55.9476 calculate D2E/DX2 analytically ! ! D30 D(3,1,32,35) -65.0998 calculate D2E/DX2 analytically ! ! D31 D(28,1,32,33) -56.2798 calculate D2E/DX2 analytically ! ! D32 D(28,1,32,34) -176.6541 calculate D2E/DX2 analytically ! ! D33 D(28,1,32,35) 62.2984 calculate D2E/DX2 analytically ! ! D34 D(1,2,4,36) -34.2139 calculate D2E/DX2 analytically ! ! D35 D(1,2,4,41) -154.5536 calculate D2E/DX2 analytically ! ! D36 D(1,2,4,42) 85.3869 calculate D2E/DX2 analytically ! ! D37 D(6,2,4,36) 87.8909 calculate D2E/DX2 analytically ! ! D38 D(6,2,4,41) -32.4487 calculate D2E/DX2 analytically ! ! D39 D(6,2,4,42) -152.5083 calculate D2E/DX2 analytically ! ! D40 D(16,2,4,36) -152.4269 calculate D2E/DX2 analytically ! ! D41 D(16,2,4,41) 87.2334 calculate D2E/DX2 analytically ! ! D42 D(16,2,4,42) -32.8261 calculate D2E/DX2 analytically ! ! D43 D(1,2,6,9) 71.443 calculate D2E/DX2 analytically ! ! D44 D(1,2,6,37) -57.4018 calculate D2E/DX2 analytically ! ! D45 D(1,2,6,38) -172.4971 calculate D2E/DX2 analytically ! ! D46 D(4,2,6,9) -44.0997 calculate D2E/DX2 analytically ! ! D47 D(4,2,6,37) -172.9445 calculate D2E/DX2 analytically ! ! D48 D(4,2,6,38) 71.9601 calculate D2E/DX2 analytically ! ! D49 D(16,2,6,9) -166.8585 calculate D2E/DX2 analytically ! ! D50 D(16,2,6,37) 64.2967 calculate D2E/DX2 analytically ! ! D51 D(16,2,6,38) -50.7986 calculate D2E/DX2 analytically ! ! D52 D(1,3,5,7) -150.3143 calculate D2E/DX2 analytically ! ! D53 D(1,3,5,17) 19.3978 calculate D2E/DX2 analytically ! ! D54 D(36,3,5,7) 6.3524 calculate D2E/DX2 analytically ! ! D55 D(36,3,5,17) 176.0645 calculate D2E/DX2 analytically ! ! D56 D(1,3,36,4) 29.5638 calculate D2E/DX2 analytically ! ! D57 D(1,3,36,39) -89.8213 calculate D2E/DX2 analytically ! ! D58 D(1,3,36,40) 150.6978 calculate D2E/DX2 analytically ! ! D59 D(5,3,36,4) -130.2349 calculate D2E/DX2 analytically ! ! D60 D(5,3,36,39) 110.38 calculate D2E/DX2 analytically ! ! D61 D(5,3,36,40) -9.1009 calculate D2E/DX2 analytically ! ! D62 D(2,4,36,3) 3.7503 calculate D2E/DX2 analytically ! ! D63 D(2,4,36,39) 122.0717 calculate D2E/DX2 analytically ! ! D64 D(2,4,36,40) -117.8127 calculate D2E/DX2 analytically ! ! D65 D(41,4,36,3) 124.2866 calculate D2E/DX2 analytically ! ! D66 D(41,4,36,39) -117.392 calculate D2E/DX2 analytically ! ! D67 D(41,4,36,40) 2.7236 calculate D2E/DX2 analytically ! ! D68 D(42,4,36,3) -115.0074 calculate D2E/DX2 analytically ! ! D69 D(42,4,36,39) 3.314 calculate D2E/DX2 analytically ! ! D70 D(42,4,36,40) 123.4296 calculate D2E/DX2 analytically ! ! D71 D(3,5,7,8) 118.5006 calculate D2E/DX2 analytically ! ! D72 D(3,5,7,18) -123.2848 calculate D2E/DX2 analytically ! ! D73 D(3,5,7,19) -3.9956 calculate D2E/DX2 analytically ! ! D74 D(17,5,7,8) -51.5318 calculate D2E/DX2 analytically ! ! D75 D(17,5,7,18) 66.6828 calculate D2E/DX2 analytically ! ! D76 D(17,5,7,19) -174.0281 calculate D2E/DX2 analytically ! ! D77 D(2,6,9,10) -127.4457 calculate D2E/DX2 analytically ! ! D78 D(2,6,9,15) 62.5769 calculate D2E/DX2 analytically ! ! D79 D(37,6,9,10) 0.3998 calculate D2E/DX2 analytically ! ! D80 D(37,6,9,15) -169.5776 calculate D2E/DX2 analytically ! ! D81 D(38,6,9,10) 115.2126 calculate D2E/DX2 analytically ! ! D82 D(38,6,9,15) -54.7648 calculate D2E/DX2 analytically ! ! D83 D(5,7,8,10) -46.5633 calculate D2E/DX2 analytically ! ! D84 D(5,7,8,11) -176.3611 calculate D2E/DX2 analytically ! ! D85 D(5,7,8,20) 68.7946 calculate D2E/DX2 analytically ! ! D86 D(18,7,8,10) -166.6511 calculate D2E/DX2 analytically ! ! D87 D(18,7,8,11) 63.551 calculate D2E/DX2 analytically ! ! D88 D(18,7,8,20) -51.2932 calculate D2E/DX2 analytically ! ! D89 D(19,7,8,10) 76.2599 calculate D2E/DX2 analytically ! ! D90 D(19,7,8,11) -53.538 calculate D2E/DX2 analytically ! ! D91 D(19,7,8,20) -168.3822 calculate D2E/DX2 analytically ! ! D92 D(7,8,10,9) -20.1483 calculate D2E/DX2 analytically ! ! D93 D(7,8,10,13) -136.6627 calculate D2E/DX2 analytically ! ! D94 D(7,8,10,21) 106.6832 calculate D2E/DX2 analytically ! ! D95 D(11,8,10,9) 109.2413 calculate D2E/DX2 analytically ! ! D96 D(11,8,10,13) -7.2731 calculate D2E/DX2 analytically ! ! D97 D(11,8,10,21) -123.9272 calculate D2E/DX2 analytically ! ! D98 D(20,8,10,9) -135.3616 calculate D2E/DX2 analytically ! ! D99 D(20,8,10,13) 108.1241 calculate D2E/DX2 analytically ! ! D100 D(20,8,10,21) -8.5301 calculate D2E/DX2 analytically ! ! D101 D(7,8,11,12) 84.3232 calculate D2E/DX2 analytically ! ! D102 D(7,8,11,43) -37.8869 calculate D2E/DX2 analytically ! ! D103 D(7,8,11,44) -153.9387 calculate D2E/DX2 analytically ! ! D104 D(10,8,11,12) -46.0971 calculate D2E/DX2 analytically ! ! D105 D(10,8,11,43) -168.3071 calculate D2E/DX2 analytically ! ! D106 D(10,8,11,44) 75.6411 calculate D2E/DX2 analytically ! ! D107 D(20,8,11,12) -161.2417 calculate D2E/DX2 analytically ! ! D108 D(20,8,11,43) 76.5483 calculate D2E/DX2 analytically ! ! D109 D(20,8,11,44) -39.5035 calculate D2E/DX2 analytically ! ! D110 D(6,9,10,8) 129.8026 calculate D2E/DX2 analytically ! ! D111 D(6,9,10,13) -109.0212 calculate D2E/DX2 analytically ! ! D112 D(6,9,10,21) 6.3349 calculate D2E/DX2 analytically ! ! D113 D(15,9,10,8) -60.1137 calculate D2E/DX2 analytically ! ! D114 D(15,9,10,13) 61.0625 calculate D2E/DX2 analytically ! ! D115 D(15,9,10,21) 176.4186 calculate D2E/DX2 analytically ! ! D116 D(8,10,13,14) 48.802 calculate D2E/DX2 analytically ! ! D117 D(8,10,13,24) -73.6623 calculate D2E/DX2 analytically ! ! D118 D(8,10,13,25) 173.3186 calculate D2E/DX2 analytically ! ! D119 D(9,10,13,14) -72.7111 calculate D2E/DX2 analytically ! ! D120 D(9,10,13,24) 164.8245 calculate D2E/DX2 analytically ! ! D121 D(9,10,13,25) 51.8055 calculate D2E/DX2 analytically ! ! D122 D(21,10,13,14) 166.4954 calculate D2E/DX2 analytically ! ! D123 D(21,10,13,24) 44.031 calculate D2E/DX2 analytically ! ! D124 D(21,10,13,25) -68.988 calculate D2E/DX2 analytically ! ! D125 D(8,10,21,51) -61.1343 calculate D2E/DX2 analytically ! ! D126 D(8,10,21,52) 176.6289 calculate D2E/DX2 analytically ! ! D127 D(8,10,21,53) 57.8808 calculate D2E/DX2 analytically ! ! D128 D(9,10,21,51) 64.661 calculate D2E/DX2 analytically ! ! D129 D(9,10,21,52) -57.5758 calculate D2E/DX2 analytically ! ! D130 D(9,10,21,53) -176.3239 calculate D2E/DX2 analytically ! ! D131 D(13,10,21,51) 178.6381 calculate D2E/DX2 analytically ! ! D132 D(13,10,21,52) 56.4013 calculate D2E/DX2 analytically ! ! D133 D(13,10,21,53) -62.3467 calculate D2E/DX2 analytically ! ! D134 D(8,11,12,14) 63.4059 calculate D2E/DX2 analytically ! ! D135 D(8,11,12,22) -56.0205 calculate D2E/DX2 analytically ! ! D136 D(8,11,12,23) -172.4817 calculate D2E/DX2 analytically ! ! D137 D(43,11,12,14) -174.3588 calculate D2E/DX2 analytically ! ! D138 D(43,11,12,22) 66.2147 calculate D2E/DX2 analytically ! ! D139 D(43,11,12,23) -50.2464 calculate D2E/DX2 analytically ! ! D140 D(44,11,12,14) -58.6571 calculate D2E/DX2 analytically ! ! D141 D(44,11,12,22) -178.0835 calculate D2E/DX2 analytically ! ! D142 D(44,11,12,23) 65.4553 calculate D2E/DX2 analytically ! ! D143 D(8,11,43,45) -150.3792 calculate D2E/DX2 analytically ! ! D144 D(12,11,43,45) 87.2984 calculate D2E/DX2 analytically ! ! D145 D(44,11,43,45) -31.2026 calculate D2E/DX2 analytically ! ! D146 D(8,11,44,46) 127.3887 calculate D2E/DX2 analytically ! ! D147 D(12,11,44,46) -110.5122 calculate D2E/DX2 analytically ! ! D148 D(43,11,44,46) 8.2705 calculate D2E/DX2 analytically ! ! D149 D(11,12,14,13) -22.4294 calculate D2E/DX2 analytically ! ! D150 D(11,12,14,26) 98.2667 calculate D2E/DX2 analytically ! ! D151 D(11,12,14,27) -144.7862 calculate D2E/DX2 analytically ! ! D152 D(22,12,14,13) 95.7493 calculate D2E/DX2 analytically ! ! D153 D(22,12,14,26) -143.5545 calculate D2E/DX2 analytically ! ! D154 D(22,12,14,27) -26.6074 calculate D2E/DX2 analytically ! ! D155 D(23,12,14,13) -146.1861 calculate D2E/DX2 analytically ! ! D156 D(23,12,14,26) -25.4899 calculate D2E/DX2 analytically ! ! D157 D(23,12,14,27) 91.4572 calculate D2E/DX2 analytically ! ! D158 D(10,13,14,12) -33.6284 calculate D2E/DX2 analytically ! ! D159 D(10,13,14,26) -155.5334 calculate D2E/DX2 analytically ! ! D160 D(10,13,14,27) 87.713 calculate D2E/DX2 analytically ! ! D161 D(24,13,14,12) 87.5614 calculate D2E/DX2 analytically ! ! D162 D(24,13,14,26) -34.3436 calculate D2E/DX2 analytically ! ! D163 D(24,13,14,27) -151.0971 calculate D2E/DX2 analytically ! ! D164 D(25,13,14,12) -157.4947 calculate D2E/DX2 analytically ! ! D165 D(25,13,14,26) 80.6003 calculate D2E/DX2 analytically ! ! D166 D(25,13,14,27) -36.1532 calculate D2E/DX2 analytically ! ! D167 D(11,43,45,46) 50.2074 calculate D2E/DX2 analytically ! ! D168 D(11,43,45,47) -71.141 calculate D2E/DX2 analytically ! ! D169 D(11,43,45,48) 170.2938 calculate D2E/DX2 analytically ! ! D170 D(11,44,46,45) 24.0628 calculate D2E/DX2 analytically ! ! D171 D(11,44,46,49) 144.5505 calculate D2E/DX2 analytically ! ! D172 D(11,44,46,50) -96.8364 calculate D2E/DX2 analytically ! ! D173 D(43,45,46,44) -48.9368 calculate D2E/DX2 analytically ! ! D174 D(43,45,46,49) -166.8763 calculate D2E/DX2 analytically ! ! D175 D(43,45,46,50) 71.369 calculate D2E/DX2 analytically ! ! D176 D(47,45,46,44) 71.8176 calculate D2E/DX2 analytically ! ! D177 D(47,45,46,49) -46.1218 calculate D2E/DX2 analytically ! ! D178 D(47,45,46,50) -167.8766 calculate D2E/DX2 analytically ! ! D179 D(48,45,46,44) -166.1565 calculate D2E/DX2 analytically ! ! D180 D(48,45,46,49) 75.9041 calculate D2E/DX2 analytically ! ! D181 D(48,45,46,50) -45.8507 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.744229 -0.568718 0.658731 2 6 0 -3.734795 0.658641 -0.326767 3 6 0 -2.530971 -1.254102 0.037563 4 6 0 -3.652880 -0.024276 -1.716356 5 6 0 -1.351490 -1.371879 0.664088 6 6 0 -2.540741 1.642648 -0.091240 7 6 0 0.004964 -1.432357 0.027412 8 6 0 0.862826 -0.219176 0.513195 9 6 0 -1.130391 1.160086 -0.495699 10 6 0 0.093692 1.187512 0.463783 11 6 0 2.260271 -0.171992 -0.184696 12 6 0 2.158154 0.534608 -1.544480 13 6 0 0.997641 2.325914 -0.111049 14 6 0 1.737540 2.014414 -1.423353 15 8 0 -0.914730 0.908706 -1.676519 16 1 0 -4.653993 1.245485 -0.211026 17 1 0 -1.334593 -1.260558 1.746590 18 1 0 0.529059 -2.346913 0.325982 19 1 0 -0.070630 -1.438084 -1.060889 20 1 0 1.060319 -0.409495 1.571926 21 6 0 -0.247370 1.594880 1.908771 22 1 0 1.398028 -0.001519 -2.119509 23 1 0 3.105456 0.446364 -2.083367 24 1 0 1.727211 2.575680 0.665510 25 1 0 0.387277 3.228919 -0.232963 26 1 0 2.620308 2.660220 -1.472916 27 1 0 1.106046 2.262815 -2.278814 28 6 0 -5.048989 -1.387396 0.496934 29 1 0 -5.198672 -1.779756 -0.509947 30 1 0 -5.917647 -0.767952 0.746206 31 1 0 -5.037755 -2.240780 1.182712 32 6 0 -3.642325 -0.193101 2.139566 33 1 0 -4.543682 0.346990 2.448198 34 1 0 -2.786725 0.439238 2.370119 35 1 0 -3.566175 -1.091861 2.760770 36 6 0 -2.775591 -1.288959 -1.461096 37 1 0 -2.563223 2.005408 0.935455 38 1 0 -2.721418 2.510508 -0.737122 39 1 0 -3.304991 -2.209240 -1.734391 40 1 0 -1.851570 -1.267085 -2.036918 41 1 0 -3.202491 0.629979 -2.462460 42 1 0 -4.652929 -0.294087 -2.065276 43 16 0 2.935778 -1.899681 -0.401824 44 16 0 3.524752 0.728975 0.919815 45 6 0 4.692697 -1.409959 -0.303148 46 6 0 4.847396 -0.548703 0.942857 47 1 0 4.987185 -0.863650 -1.203454 48 1 0 5.283178 -2.328168 -0.236502 49 1 0 5.808847 -0.026918 0.953319 50 1 0 4.759770 -1.156104 1.846807 51 1 0 -0.900863 0.873138 2.399715 52 1 0 -0.723639 2.579356 1.952337 53 1 0 0.675218 1.651208 2.494114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5036781 0.1480650 0.1406384 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2533.5955061577 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2533.5145123154 Hartrees. 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.42D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.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= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2266 369. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1342 371. Error on total polarization charges = 0.01172 SCF Done: E(RB3LYP) = -1651.88157369 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 8.77D+01 1.25D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.29D-12 3.33D-08 XBig12= 1.76D-01 2.09D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 2.15D-03 1.94D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 8.03D-06 5.43D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 2.85D-08 3.24D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 8.15D-11 1.56D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 2.77D-13 7.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 142.0456 Anisotropy = 9.2289 XX= 134.9967 YX= -6.3850 ZX= -9.9408 XY= -0.5132 YY= 145.7825 ZY= -4.4186 XZ= -1.8688 YZ= 0.2340 ZZ= 145.3577 Eigenvalues: 131.2194 146.7192 148.1982 2 C Isotropic = 136.8628 Anisotropy = 23.2144 XX= 133.3486 YX= 1.7312 ZX= 0.3558 XY= -6.0277 YY= 143.9372 ZY= -9.6530 XZ= 1.1559 YZ= -15.0815 ZZ= 133.3024 Eigenvalues: 125.1203 133.1290 152.3390 3 C Isotropic = 42.9225 Anisotropy = 148.6827 XX= 27.9664 YX= 23.7873 ZX= 30.7451 XY= 27.7083 YY= 131.6801 ZY= -28.0381 XZ= 18.8690 YZ= -38.3948 ZZ= -30.8790 Eigenvalues: -48.9108 35.6340 142.0443 4 C Isotropic = 167.0084 Anisotropy = 17.9741 XX= 158.1082 YX= -9.1586 ZX= -2.8457 XY= -11.6901 YY= 169.7553 ZY= 4.3787 XZ= -0.0296 YZ= 3.7998 ZZ= 173.1616 Eigenvalues: 151.9573 170.0767 178.9911 5 C Isotropic = 73.6606 Anisotropy = 130.9433 XX= 70.8172 YX= 14.4388 ZX= 28.6952 XY= 10.9001 YY= 157.9442 ZY= -23.1867 XZ= 30.3844 YZ= -13.1052 ZZ= -7.7795 Eigenvalues: -20.1783 80.2041 160.9562 6 C Isotropic = 154.3904 Anisotropy = 17.1476 XX= 165.1246 YX= -1.2781 ZX= -0.3304 XY= -3.0050 YY= 159.1511 ZY= -10.4940 XZ= -3.4753 YZ= 1.7034 ZZ= 138.8955 Eigenvalues: 137.7887 159.5604 165.8221 7 C Isotropic = 157.8617 Anisotropy = 29.9906 XX= 173.7294 YX= 3.7803 ZX= -10.5983 XY= 9.7349 YY= 165.4047 ZY= 6.6688 XZ= -5.2189 YZ= 6.7382 ZZ= 134.4508 Eigenvalues: 131.0805 164.6491 177.8554 8 C Isotropic = 127.6826 Anisotropy = 22.5826 XX= 141.4986 YX= -6.3327 ZX= -0.2934 XY= -4.4793 YY= 118.1739 ZY= -4.2730 XZ= -2.3675 YZ= 1.0345 ZZ= 123.3752 Eigenvalues: 116.4739 123.8362 142.7377 9 C Isotropic = -17.7578 Anisotropy = 174.6892 XX= -67.7088 YX= 40.3825 ZX= -4.9337 XY= 35.8184 YY= 85.2647 ZY= -24.8803 XZ= -1.2286 YZ= -30.2367 ZZ= -70.8292 Eigenvalues: -79.3284 -72.6466 98.7017 10 C Isotropic = 137.4294 Anisotropy = 18.9767 XX= 145.5759 YX= -0.4626 ZX= 9.8958 XY= 0.7243 YY= 138.0254 ZY= 4.2549 XZ= 9.4903 YZ= 0.2668 ZZ= 128.6869 Eigenvalues: 123.9890 138.2187 150.0805 11 C Isotropic = 100.7572 Anisotropy = 53.0794 XX= 101.2785 YX= 5.6291 ZX= 13.6617 XY= -7.1065 YY= 120.5545 ZY= 28.9886 XZ= 21.7720 YZ= 25.6994 ZZ= 80.4387 Eigenvalues: 60.1402 105.9881 136.1435 12 C Isotropic = 154.2704 Anisotropy = 23.2288 XX= 143.1899 YX= -7.4127 ZX= 3.2166 XY= -9.5558 YY= 154.6031 ZY= -4.0816 XZ= 13.3015 YZ= -1.0369 ZZ= 165.0183 Eigenvalues: 137.2491 155.8058 169.7563 13 C Isotropic = 156.6331 Anisotropy = 24.9310 XX= 156.8893 YX= 8.6899 ZX= -9.9967 XY= 19.2734 YY= 152.2023 ZY= 1.4777 XZ= -8.5074 YZ= -1.8790 ZZ= 160.8079 Eigenvalues: 138.7048 157.9408 173.2538 14 C Isotropic = 169.7079 Anisotropy = 12.3997 XX= 163.3505 YX= -1.8889 ZX= -6.8659 XY= -4.6554 YY= 176.2394 ZY= 0.5739 XZ= -6.4711 YZ= 1.0961 ZZ= 169.5338 Eigenvalues: 158.7795 172.3699 177.9744 15 O Isotropic = -223.5586 Anisotropy = 852.6235 XX= -282.1460 YX= 159.3132 ZX= 40.0072 XY= 126.4003 YY= 285.8916 ZY= -137.2054 XZ= 51.8154 YZ= -211.3580 ZZ= -674.4214 Eigenvalues: -716.7936 -298.7393 344.8571 16 H Isotropic = 29.7071 Anisotropy = 7.8270 XX= 33.2681 YX= -2.4605 ZX= -0.0393 XY= -3.3740 YY= 29.7745 ZY= 0.1611 XZ= 0.4550 YZ= -0.1479 ZZ= 26.0787 Eigenvalues: 26.0694 28.1268 34.9251 17 H Isotropic = 26.2654 Anisotropy = 7.7435 XX= 31.3275 YX= -0.3370 ZX= -0.1816 XY= 0.8735 YY= 24.9641 ZY= -1.0786 XZ= -1.4951 YZ= -1.0708 ZZ= 22.5047 Eigenvalues: 22.0494 25.3191 31.4278 18 H Isotropic = 29.3968 Anisotropy = 7.7244 XX= 33.4082 YX= -0.5709 ZX= -0.7602 XY= -2.6071 YY= 32.3265 ZY= -2.0752 XZ= -1.2194 YZ= -0.9610 ZZ= 22.4558 Eigenvalues: 22.0948 31.5493 34.5465 19 H Isotropic = 29.4067 Anisotropy = 6.0031 XX= 33.0290 YX= 0.9021 ZX= 0.4500 XY= -0.3115 YY= 26.2504 ZY= 2.1355 XZ= 1.7347 YZ= 2.2281 ZZ= 28.9407 Eigenvalues: 25.0227 29.7887 33.4088 20 H Isotropic = 29.1211 Anisotropy = 3.7557 XX= 31.3679 YX= -0.9979 ZX= -0.2878 XY= -0.6244 YY= 26.4707 ZY= -0.1415 XZ= -0.7137 YZ= 0.3947 ZZ= 29.5246 Eigenvalues: 26.3392 29.3991 31.6248 21 C Isotropic = 159.9209 Anisotropy = 33.1707 XX= 155.7782 YX= -6.4390 ZX= -6.3846 XY= -6.9236 YY= 150.5819 ZY= 11.1135 XZ= -13.3447 YZ= 8.0785 ZZ= 173.4026 Eigenvalues: 145.6490 152.0790 182.0347 22 H Isotropic = 29.1010 Anisotropy = 7.5855 XX= 29.1720 YX= 0.6477 ZX= 2.6603 XY= 0.5041 YY= 26.6591 ZY= 0.5740 XZ= 4.2540 YZ= 1.5584 ZZ= 31.4720 Eigenvalues: 26.3850 26.7600 34.1580 23 H Isotropic = 29.9623 Anisotropy = 6.1654 XX= 30.4837 YX= -2.4254 ZX= -3.1857 XY= -2.8257 YY= 28.3384 ZY= -1.8376 XZ= -3.2943 YZ= -1.7795 ZZ= 31.0648 Eigenvalues: 24.7365 31.0779 34.0726 24 H Isotropic = 30.2303 Anisotropy = 5.0826 XX= 31.9135 YX= 0.4637 ZX= 0.9478 XY= 1.8183 YY= 29.6290 ZY= 3.2280 XZ= 1.4694 YZ= 1.9834 ZZ= 29.1483 Eigenvalues: 26.7685 30.3036 33.6187 25 H Isotropic = 30.4223 Anisotropy = 7.2328 XX= 29.5518 YX= -2.2809 ZX= -1.3513 XY= -1.7770 YY= 34.5141 ZY= -0.3487 XZ= -2.1258 YZ= -1.3464 ZZ= 27.2011 Eigenvalues: 25.9238 30.0990 35.2442 26 H Isotropic = 30.0038 Anisotropy = 10.3688 XX= 30.9559 YX= 3.4255 ZX= -2.7213 XY= 4.4590 YY= 31.8865 ZY= -2.3680 XZ= -3.0558 YZ= -2.8047 ZZ= 27.1691 Eigenvalues: 25.5575 27.5376 36.9164 27 H Isotropic = 30.0106 Anisotropy = 9.2409 XX= 28.2976 YX= -1.8225 ZX= 1.6290 XY= -0.7029 YY= 28.4984 ZY= -4.4765 XZ= 2.3840 YZ= -3.3908 ZZ= 33.2357 Eigenvalues: 26.2664 27.5941 36.1712 28 C Isotropic = 166.0265 Anisotropy = 39.5853 XX= 181.2517 YX= 18.6106 ZX= 2.4474 XY= 17.3502 YY= 162.8970 ZY= 2.0992 XZ= 0.4049 YZ= 2.5987 ZZ= 153.9307 Eigenvalues: 151.2600 154.4027 192.4167 29 H Isotropic = 30.2275 Anisotropy = 8.2844 XX= 30.9683 YX= 4.5740 ZX= 1.6970 XY= 4.7875 YY= 28.1166 ZY= 3.0055 XZ= 0.2430 YZ= 2.0455 ZZ= 31.5977 Eigenvalues: 24.3368 30.5954 35.7505 30 H Isotropic = 30.7925 Anisotropy = 10.0232 XX= 37.1821 YX= -1.2524 ZX= -1.8277 XY= 0.2546 YY= 27.4981 ZY= 0.2961 XZ= -1.3598 YZ= 0.5880 ZZ= 27.6972 Eigenvalues: 27.0959 27.8068 37.4746 31 H Isotropic = 30.7404 Anisotropy = 9.9458 XX= 29.8036 YX= 4.3797 ZX= -1.4883 XY= 3.9406 YY= 33.2313 ZY= -3.8358 XZ= -0.6118 YZ= -2.7280 ZZ= 29.1865 Eigenvalues: 26.4475 28.4028 37.3710 32 C Isotropic = 169.2910 Anisotropy = 24.9365 XX= 164.1790 YX= 4.8277 ZX= -3.7750 XY= 8.9132 YY= 160.3889 ZY= 5.3463 XZ= 4.7243 YZ= 9.9383 ZZ= 183.3050 Eigenvalues: 153.9472 168.0104 185.9153 33 H Isotropic = 30.7175 Anisotropy = 9.4447 XX= 32.3709 YX= -2.0069 ZX= -3.3576 XY= -2.1574 YY= 28.0981 ZY= 2.7301 XZ= -3.8797 YZ= 2.9771 ZZ= 31.6836 Eigenvalues: 26.5193 28.6192 37.0140 34 H Isotropic = 30.1580 Anisotropy = 9.2951 XX= 33.0707 YX= 4.5707 ZX= 0.1101 XY= 4.8210 YY= 27.9046 ZY= 1.8086 XZ= 1.7934 YZ= 2.2285 ZZ= 29.4987 Eigenvalues: 24.7728 29.3465 36.3547 35 H Isotropic = 30.5643 Anisotropy = 8.5222 XX= 28.5722 YX= 0.5570 ZX= -0.5456 XY= 0.4338 YY= 29.4376 ZY= -3.9495 XZ= -0.2506 YZ= -4.2996 ZZ= 33.6832 Eigenvalues: 26.8933 28.5539 36.2458 36 C Isotropic = 163.5814 Anisotropy = 21.6823 XX= 150.6891 YX= 1.1126 ZX= 13.4326 XY= -12.4623 YY= 166.4701 ZY= -3.4341 XZ= 3.1638 YZ= -2.0851 ZZ= 173.5849 Eigenvalues: 146.9049 165.8030 178.0363 37 H Isotropic = 28.9330 Anisotropy = 5.2656 XX= 29.9957 YX= 0.9388 ZX= 1.1377 XY= 1.2937 YY= 28.6792 ZY= 2.8130 XZ= 2.9122 YZ= 1.2076 ZZ= 28.1241 Eigenvalues: 26.1436 28.2120 32.4434 38 H Isotropic = 30.2100 Anisotropy = 8.2746 XX= 29.3479 YX= -0.3598 ZX= 1.0761 XY= -1.1540 YY= 34.7122 ZY= -3.9581 XZ= 0.3878 YZ= -1.6602 ZZ= 26.5700 Eigenvalues: 25.6331 29.2706 35.7264 39 H Isotropic = 29.7386 Anisotropy = 10.3965 XX= 28.6705 YX= 2.4921 ZX= 1.1095 XY= 2.9860 YY= 33.1843 ZY= 4.9849 XZ= 0.9783 YZ= 3.9677 ZZ= 27.3610 Eigenvalues: 24.8824 27.6638 36.6696 40 H Isotropic = 29.5981 Anisotropy = 6.6007 XX= 33.3683 YX= -0.9621 ZX= -0.7276 XY= -0.2438 YY= 26.3811 ZY= 2.2066 XZ= -2.2425 YZ= 1.3529 ZZ= 29.0451 Eigenvalues: 25.4879 29.3079 33.9986 41 H Isotropic = 29.3277 Anisotropy = 8.0360 XX= 28.3727 YX= 1.0476 ZX= -0.2732 XY= 1.4886 YY= 27.1373 ZY= -3.9266 XZ= -0.8197 YZ= -3.8005 ZZ= 32.4729 Eigenvalues: 24.8857 28.4123 34.6850 42 H Isotropic = 29.8542 Anisotropy = 10.1805 XX= 33.2330 YX= 1.0841 ZX= 4.4310 XY= 0.7325 YY= 25.8594 ZY= 0.3783 XZ= 4.5816 YZ= 0.2140 ZZ= 30.4703 Eigenvalues: 25.7194 27.2021 36.6412 43 S Isotropic = 397.9925 Anisotropy = 325.7849 XX= 486.6080 YX= -162.6150 ZX= 25.2311 XY= -134.0601 YY= 425.5154 ZY= 81.6766 XZ= -48.1882 YZ= 48.7729 ZZ= 281.8543 Eigenvalues: 244.0037 334.7914 615.1825 44 S Isotropic = 383.9055 Anisotropy = 445.4691 XX= 549.5971 YX= 63.8474 ZX= 172.7562 XY= 95.7477 YY= 247.7823 ZY= 85.9743 XZ= 172.8883 YZ= 94.3009 ZZ= 354.3370 Eigenvalues: 194.9048 275.9268 680.8849 45 C Isotropic = 150.2738 Anisotropy = 32.3784 XX= 167.5173 YX= 3.4608 ZX= 9.3256 XY= 4.9992 YY= 144.5205 ZY= 20.4413 XZ= -5.1458 YZ= 30.0614 ZZ= 138.7835 Eigenvalues: 116.2072 162.7548 171.8594 46 C Isotropic = 146.2777 Anisotropy = 34.3643 XX= 154.7396 YX= -16.0534 ZX= 8.6925 XY= -10.8620 YY= 147.0479 ZY= 24.7622 XZ= 32.2618 YZ= 24.3315 ZZ= 137.0455 Eigenvalues: 105.0227 164.6231 169.1872 47 H Isotropic = 28.7825 Anisotropy = 11.0205 XX= 31.6357 YX= 1.2688 ZX= -4.5826 XY= 1.6240 YY= 23.9252 ZY= -1.3534 XZ= -4.5959 YZ= -1.2432 ZZ= 30.7867 Eigenvalues: 23.6156 26.6024 36.1295 48 H Isotropic = 28.7795 Anisotropy = 13.2826 XX= 31.8283 YX= -5.6779 ZX= -0.0178 XY= -6.7663 YY= 30.4309 ZY= 1.7071 XZ= -0.8139 YZ= 2.7857 ZZ= 24.0792 Eigenvalues: 22.8745 25.8293 37.6345 49 H Isotropic = 28.5998 Anisotropy = 13.4007 XX= 36.2309 YX= 1.7731 ZX= 2.3544 XY= 2.7766 YY= 25.6883 ZY= 1.5398 XZ= 3.7524 YZ= 2.0989 ZZ= 23.8801 Eigenvalues: 22.5703 25.6954 37.5336 50 H Isotropic = 28.5060 Anisotropy = 11.7981 XX= 27.0555 YX= -3.9869 ZX= 3.2540 XY= -4.4194 YY= 26.7464 ZY= -3.5553 XZ= 3.2701 YZ= -3.9225 ZZ= 31.7160 Eigenvalues: 22.6652 26.4814 36.3714 51 H Isotropic = 29.8487 Anisotropy = 8.1077 XX= 32.2714 YX= 3.5987 ZX= -2.1390 XY= 3.0661 YY= 27.4387 ZY= 0.6388 XZ= -3.5215 YZ= -1.0007 ZZ= 29.8358 Eigenvalues: 25.3924 28.8998 35.2538 52 H Isotropic = 30.4447 Anisotropy = 8.1094 XX= 30.6163 YX= -2.5209 ZX= -0.7479 XY= -2.2355 YY= 32.5383 ZY= 3.3377 XZ= -2.0257 YZ= 3.4779 ZZ= 28.1795 Eigenvalues: 26.3121 29.1710 35.8510 53 H Isotropic = 30.6373 Anisotropy = 6.2329 XX= 32.3694 YX= -0.1333 ZX= 1.4527 XY= 0.1845 YY= 26.6718 ZY= 2.5860 XZ= 1.9789 YZ= 2.1697 ZZ= 32.8706 Eigenvalues: 25.8200 31.2993 34.7925 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 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= 4.7113, EpsInf= 2.0906) 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=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.30D+02 3.24D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.64D+01 1.16D+00. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.00D-01 7.68D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 7.13D-04 2.52D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 9.93D-07 9.07D-05. 100 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 8.78D-10 2.23D-06. 6 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 7.88D-13 7.14D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 9.58D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 904 with 162 vectors. Isotropic polarizability for W= 0.000000 303.75 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.938933D+01 0.158005D+02 -0.702036D+01 2 -0.197036D+02 0.229565D+02 -0.770573D+02 3 -0.549797D+01 -0.522239D+01 -0.280480D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.111054D+02 0.554069D+02 0.351799D+02 2 -0.431652D+02 0.419496D+02 -0.143791D+03 3 -0.225428D+02 0.418394D+00 -0.530551D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 0.230641D+00 0.250600D+01 0.470922D+01 2 0.250600D+01 0.115810D+01 0.264836D+01 3 0.470922D+01 0.264836D+01 0.290915D+01 OR G Eigenvalues: -3.3770 -0.6315 8.3064 Iso= -1.4326 Eigenvectors: (1) 0.818600 -0.124969 -0.560603 (2) -0.166124 0.882811 -0.439371 (3) 0.549814 0.452800 0.701909 w= 0.000000 a.u., Optical Rotation Beta= -1.4326 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -157.95 deg. AAT (total): 0.1165 0.0645 0.3382 0.1053 0.0189 0.1711 -0.0449 0.1693 -0.2611 0.0202 -0.1206 -0.3762 0.0672 -0.0820 -0.6097 0.0287 0.0718 -0.0051 -0.0758 -0.0187 0.1198 -0.0739 -0.0287 0.1374 -0.1897 0.2065 0.0954 -0.0184 0.0777 0.0568 -0.0632 0.0480 0.0663 0.0170 -0.0473 0.0795 0.0390 0.0017 0.1580 0.3369 0.0098 0.2012 -0.0171 -0.1800 -0.0673 0.0144 -0.0519 1.0114 0.0154 0.1170 1.0910 -0.0741 -0.0396 -0.1281 -0.0235 0.0692 -0.1432 -0.2293 -0.0481 -0.5756 0.1023 -0.0772 -0.0060 0.0335 0.0351 -0.0835 -0.0502 0.0271 0.2097 -0.0035 0.0399 0.2706 0.1248 -0.4259 -1.3034 0.7390 -0.0357 0.1176 0.7931 0.7053 0.0315 -0.0790 -0.2530 0.0836 0.3534 -0.2361 -0.9965 -0.1157 -0.0273 0.2266 0.0159 -0.2143 -0.0907 0.1887 0.0248 0.1056 -0.0439 -0.5138 -0.0897 -0.0288 0.0508 -0.1575 -0.1081 0.0510 0.0791 0.0520 -0.0803 -0.0301 0.0143 -0.1285 -0.1604 0.0673 0.0800 -0.1417 0.0446 -0.0387 -0.0645 0.0691 0.0028 0.0473 -0.0281 -0.0203 0.0622 -0.0313 -0.0641 0.0234 -0.1153 1.1903 0.4922 -1.5903 0.0787 -0.0130 -0.6409 -0.5956 -0.1704 0.0285 0.0527 -0.0880 -0.0285 -0.0326 0.1875 0.0201 0.0644 -0.0042 0.0444 0.1931 -0.0519 0.1872 -0.0869 -0.0733 0.1428 -0.0927 0.0077 0.0799 0.0611 0.1093 -0.0701 0.0026 0.2317 -0.1106 0.0165 -0.0748 0.0010 -0.2933 0.0383 0.1801 -0.0051 -0.0357 0.1356 0.0352 0.0484 -0.0378 0.1869 0.0546 -0.1169 0.0170 -0.0281 0.0050 -0.0092 0.0334 0.0131 -0.0487 0.0634 0.0788 0.0273 0.0801 -0.0098 -0.1081 0.0294 -0.1135 0.0035 0.0001 0.0012 0.1472 -0.1367 -0.0955 0.1994 -0.0099 0.0796 -0.0139 0.0371 0.0220 -0.0012 0.0751 -0.0110 -0.1775 -0.0358 -0.1063 0.0972 0.0540 -0.1145 -0.0450 0.2482 -0.1541 -0.0762 0.1796 0.0014 -0.0633 0.1245 0.0585 -0.0203 -0.2765 0.0706 0.0204 0.0368 -0.0173 0.0984 0.0038 -0.1173 0.0747 0.1557 0.0547 -0.1306 -0.0929 -0.0329 -0.0144 0.0548 0.0816 -0.1426 -0.1745 -0.0921 0.2973 0.1333 0.0241 -0.0513 0.0045 -0.0489 -0.0186 -0.0059 0.0042 0.0427 -0.0152 0.0624 -0.2228 0.1331 0.1866 -0.2587 -0.1050 0.1104 -0.3828 0.2102 -0.0361 0.1125 -0.4014 0.0122 -0.0767 0.0878 0.0695 0.2250 0.1179 0.0021 0.0662 0.1363 -0.1564 0.3074 0.2768 -0.0943 -0.1202 -0.3341 -0.0360 -0.1063 0.0270 0.1457 0.0189 -0.1410 -0.0414 0.0594 0.0249 -0.1245 0.0271 -0.2445 0.0051 0.0189 -0.1116 0.1114 0.1830 0.0569 0.1142 -0.1568 0.0931 0.0122 -0.2262 0.1198 0.1465 -0.1318 0.0807 -0.0045 0.1044 0.1228 0.0789 0.2522 0.1952 -0.2400 -0.1499 -0.1547 -0.0957 0.0237 -0.2075 -0.3797 0.0286 -0.1673 0.1352 0.0243 0.1071 -0.0229 0.1642 -0.0629 -0.2288 -0.0711 -0.0474 -0.1115 -0.1452 0.1197 0.0262 -0.1187 -0.2409 0.1920 0.1105 0.0639 0.0822 0.0179 -0.1429 -0.0192 -0.0865 0.1969 -0.0913 0.0059 0.0303 -0.1552 0.1618 -0.0701 -0.0289 0.1197 -0.1464 0.1294 -0.0288 0.0534 0.0860 -0.2512 0.1146 0.0451 -0.0342 -0.0624 -0.0144 0.1934 0.1585 0.1739 -0.3090 -0.2026 -0.0432 0.0206 0.0864 -0.0309 -0.0704 -0.0092 -0.0908 0.2224 0.1073 0.0741 0.1779 -0.2334 -0.1173 0.0424 -0.1768 0.6320 0.3163 -0.1925 -0.0075 -0.2086 0.2337 0.1799 -0.0486 -0.2620 -0.4655 0.7490 -0.1381 -0.1206 -0.2509 0.8388 -0.0237 0.0446 -0.0710 0.1131 -0.2429 0.2778 0.2113 0.2331 -0.7173 -0.0307 0.1618 0.3723 -0.1345 0.0788 -0.1637 -0.0736 -0.2069 -0.3708 0.0417 -0.1910 -0.0911 0.1042 0.2074 0.0986 0.0477 0.0794 0.2398 -0.0377 0.0466 -0.0724 -0.1081 -0.1751 -0.0995 0.0283 -0.0710 -0.2048 0.0666 0.0250 0.0113 0.0615 -0.2083 -0.0766 -0.0875 0.0813 0.2407 -0.0688 -0.2245 -0.2983 -0.0465 0.2361 0.1649 0.1605 0.0573 0.1133 0.0655 -0.1232 0.0424 -0.2311 0.2106 -0.1161 -0.0885 -0.0162 -0.1484 0.1759 0.1367 -0.1804 0.1267 0.0592 -0.0140 -0.0852 -0.1204 0.1044 -0.1163 -0.0262 0.1194 -0.0075 -0.2216 0.0926 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87694 -88.87153 -19.13041 -10.27251 -10.25469 Alpha occ. eigenvalues -- -10.22320 -10.22076 -10.20811 -10.20519 -10.19809 Alpha occ. eigenvalues -- -10.19422 -10.18764 -10.18646 -10.18437 -10.18345 Alpha occ. eigenvalues -- -10.18011 -10.17869 -10.17554 -10.17522 -10.17498 Alpha occ. eigenvalues -- -10.17272 -10.17206 -10.17147 -7.93799 -7.93226 Alpha occ. eigenvalues -- -5.90301 -5.89964 -5.89742 -5.89389 -5.89259 Alpha occ. eigenvalues -- -5.88684 -1.03349 -0.86500 -0.85842 -0.82468 Alpha occ. eigenvalues -- -0.78747 -0.77598 -0.75762 -0.75199 -0.72829 Alpha occ. eigenvalues -- -0.72752 -0.70019 -0.67599 -0.67244 -0.65340 Alpha occ. eigenvalues -- -0.64316 -0.61577 -0.59878 -0.58838 -0.58434 Alpha occ. eigenvalues -- -0.55237 -0.52157 -0.50381 -0.49460 -0.48357 Alpha occ. eigenvalues -- -0.47623 -0.47157 -0.46704 -0.46065 -0.45488 Alpha occ. eigenvalues -- -0.44934 -0.44331 -0.43426 -0.42351 -0.41557 Alpha occ. eigenvalues -- -0.41317 -0.40510 -0.39826 -0.39473 -0.39109 Alpha occ. eigenvalues -- -0.38438 -0.37957 -0.37546 -0.37265 -0.36958 Alpha occ. eigenvalues -- -0.36052 -0.35910 -0.35688 -0.34927 -0.34772 Alpha occ. eigenvalues -- -0.34149 -0.33477 -0.33282 -0.32806 -0.31976 Alpha occ. eigenvalues -- -0.31454 -0.30745 -0.30167 -0.30096 -0.28975 Alpha occ. eigenvalues -- -0.28785 -0.23696 -0.23468 -0.22977 -0.22405 Alpha virt. eigenvalues -- -0.01567 0.00465 0.01453 0.04429 0.06374 Alpha virt. eigenvalues -- 0.07146 0.08112 0.09422 0.10147 0.10971 Alpha virt. eigenvalues -- 0.11592 0.12077 0.12218 0.12726 0.12763 Alpha virt. eigenvalues -- 0.13586 0.14340 0.14534 0.15080 0.15397 Alpha virt. eigenvalues -- 0.15974 0.16236 0.16632 0.17316 0.17429 Alpha virt. eigenvalues -- 0.17905 0.18322 0.18775 0.19162 0.19440 Alpha virt. eigenvalues -- 0.19860 0.20087 0.20552 0.21725 0.21967 Alpha virt. eigenvalues -- 0.22479 0.22635 0.22823 0.23135 0.24055 Alpha virt. eigenvalues -- 0.24200 0.24949 0.25189 0.25627 0.26400 Alpha virt. eigenvalues -- 0.26549 0.27371 0.28349 0.29340 0.29968 Alpha virt. eigenvalues -- 0.31451 0.31846 0.32480 0.33477 0.34679 Alpha virt. eigenvalues -- 0.35514 0.36571 0.37141 0.38619 0.40193 Alpha virt. eigenvalues -- 0.40923 0.42269 0.43162 0.44902 0.45448 Alpha virt. eigenvalues -- 0.47026 0.48252 0.49669 0.50340 0.51111 Alpha virt. eigenvalues -- 0.52101 0.52602 0.53578 0.54527 0.54901 Alpha virt. eigenvalues -- 0.55439 0.56276 0.56685 0.57494 0.57829 Alpha virt. eigenvalues -- 0.59009 0.59430 0.60084 0.60857 0.61221 Alpha virt. eigenvalues -- 0.62001 0.62636 0.63143 0.64387 0.65098 Alpha virt. eigenvalues -- 0.65612 0.66437 0.66828 0.67516 0.68053 Alpha virt. eigenvalues -- 0.68969 0.70066 0.71183 0.71463 0.72221 Alpha virt. eigenvalues -- 0.72560 0.72768 0.73963 0.74270 0.74933 Alpha virt. eigenvalues -- 0.76208 0.77565 0.78935 0.79615 0.80604 Alpha virt. eigenvalues -- 0.81052 0.82290 0.82322 0.82447 0.82988 Alpha virt. eigenvalues -- 0.83413 0.83809 0.84005 0.84965 0.85401 Alpha virt. eigenvalues -- 0.85839 0.86859 0.86998 0.87606 0.87683 Alpha virt. eigenvalues -- 0.88139 0.88399 0.88794 0.89369 0.89753 Alpha virt. eigenvalues -- 0.90624 0.90817 0.91215 0.91466 0.92242 Alpha virt. eigenvalues -- 0.92719 0.93068 0.94254 0.94428 0.94791 Alpha virt. eigenvalues -- 0.95489 0.95570 0.96380 0.96930 0.97360 Alpha virt. eigenvalues -- 0.97752 0.98392 0.99934 1.00045 1.00326 Alpha virt. eigenvalues -- 1.00476 1.01525 1.02145 1.03597 1.04494 Alpha virt. eigenvalues -- 1.05673 1.06361 1.07493 1.08676 1.09470 Alpha virt. eigenvalues -- 1.10235 1.11437 1.12539 1.15907 1.16016 Alpha virt. eigenvalues -- 1.18468 1.19431 1.20497 1.23183 1.24806 Alpha virt. eigenvalues -- 1.26216 1.28079 1.29037 1.30633 1.33739 Alpha virt. eigenvalues -- 1.35387 1.36838 1.37052 1.38529 1.41909 Alpha virt. eigenvalues -- 1.43757 1.44028 1.44515 1.45405 1.46786 Alpha virt. eigenvalues -- 1.48070 1.49684 1.50333 1.52311 1.54905 Alpha virt. eigenvalues -- 1.56204 1.57733 1.58269 1.60676 1.61987 Alpha virt. eigenvalues -- 1.63166 1.64845 1.65382 1.66315 1.67287 Alpha virt. eigenvalues -- 1.67855 1.70394 1.70857 1.71222 1.72562 Alpha virt. eigenvalues -- 1.73671 1.74353 1.75545 1.76953 1.77244 Alpha virt. eigenvalues -- 1.77901 1.79902 1.80813 1.81313 1.82157 Alpha virt. eigenvalues -- 1.83238 1.84297 1.84814 1.85434 1.87159 Alpha virt. eigenvalues -- 1.87515 1.87969 1.88550 1.89336 1.90010 Alpha virt. eigenvalues -- 1.90714 1.92042 1.92804 1.93376 1.94845 Alpha virt. eigenvalues -- 1.95426 1.95821 1.97574 1.97989 1.98708 Alpha virt. eigenvalues -- 1.98963 2.00291 2.01782 2.02839 2.03432 Alpha virt. eigenvalues -- 2.03949 2.04123 2.05233 2.05663 2.06965 Alpha virt. eigenvalues -- 2.08122 2.08420 2.08582 2.09667 2.10014 Alpha virt. eigenvalues -- 2.10637 2.11169 2.12065 2.12302 2.12867 Alpha virt. eigenvalues -- 2.13783 2.14289 2.14952 2.16100 2.16244 Alpha virt. eigenvalues -- 2.17417 2.18454 2.19318 2.20455 2.20961 Alpha virt. eigenvalues -- 2.21419 2.22599 2.24838 2.25456 2.26766 Alpha virt. eigenvalues -- 2.27499 2.28445 2.29139 2.29776 2.30858 Alpha virt. eigenvalues -- 2.31600 2.31927 2.32334 2.33676 2.36151 Alpha virt. eigenvalues -- 2.36860 2.37298 2.38354 2.38953 2.40508 Alpha virt. eigenvalues -- 2.41472 2.42406 2.43575 2.43834 2.44461 Alpha virt. eigenvalues -- 2.45322 2.45670 2.47741 2.48657 2.49481 Alpha virt. eigenvalues -- 2.50211 2.50457 2.50720 2.52348 2.53100 Alpha virt. eigenvalues -- 2.54026 2.54990 2.56227 2.57493 2.58111 Alpha virt. eigenvalues -- 2.60655 2.61061 2.62015 2.63417 2.63765 Alpha virt. eigenvalues -- 2.64672 2.65268 2.67345 2.67662 2.68949 Alpha virt. eigenvalues -- 2.69348 2.70005 2.70453 2.71593 2.72779 Alpha virt. eigenvalues -- 2.73111 2.74413 2.75604 2.75734 2.76915 Alpha virt. eigenvalues -- 2.78132 2.79001 2.80046 2.80382 2.80691 Alpha virt. eigenvalues -- 2.81214 2.82347 2.82929 2.84319 2.84661 Alpha virt. eigenvalues -- 2.85665 2.87183 2.87410 2.88220 2.89624 Alpha virt. eigenvalues -- 2.89713 2.90825 2.92093 2.92772 2.93008 Alpha virt. eigenvalues -- 2.96891 2.97658 2.99213 3.02334 3.02781 Alpha virt. eigenvalues -- 3.05037 3.05349 3.07271 3.10102 3.13143 Alpha virt. eigenvalues -- 3.20967 3.22815 3.23761 3.26029 3.26273 Alpha virt. eigenvalues -- 3.29666 3.31095 3.32224 3.33275 3.35673 Alpha virt. eigenvalues -- 3.37479 3.37810 3.40008 3.42875 3.43873 Alpha virt. eigenvalues -- 3.43999 3.44875 3.45725 3.45790 3.46485 Alpha virt. eigenvalues -- 3.47964 3.48898 3.50094 3.51116 3.52355 Alpha virt. eigenvalues -- 3.53851 3.54693 3.55203 3.56956 3.58367 Alpha virt. eigenvalues -- 3.94182 4.01004 4.14559 4.23608 4.30922 Alpha virt. eigenvalues -- 4.35239 4.36203 4.44582 4.47371 4.48990 Alpha virt. eigenvalues -- 4.56044 4.56889 4.58671 4.60486 4.63147 Alpha virt. eigenvalues -- 4.66139 4.69697 4.72453 4.83640 4.85369 Alpha virt. eigenvalues -- 4.88559 4.90055 4.97250 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.014038 2 C -0.067000 3 C 0.110561 4 C -0.190218 5 C -0.167130 6 C -0.239268 7 C -0.223625 8 C -0.033033 9 C 0.442747 10 C -0.010819 11 C -0.306422 12 C -0.140256 13 C -0.207552 14 C -0.174328 15 O -0.506314 16 H 0.088121 17 H 0.086652 18 H 0.124638 19 H 0.121009 20 H 0.119312 21 C -0.342888 22 H 0.126288 23 H 0.101611 24 H 0.120354 25 H 0.100661 26 H 0.099985 27 H 0.110410 28 C -0.315576 29 H 0.107400 30 H 0.102895 31 H 0.105674 32 C -0.330123 33 H 0.103008 34 H 0.102575 35 H 0.107577 36 C -0.226689 37 H 0.107510 38 H 0.128021 39 H 0.106363 40 H 0.118127 41 H 0.109757 42 H 0.094881 43 S 0.083432 44 S 0.052678 45 C -0.338755 46 C -0.331864 47 H 0.155132 48 H 0.156649 49 H 0.153328 50 H 0.152767 51 H 0.114090 52 H 0.107990 53 H 0.115620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014038 2 C 0.021120 3 C 0.110561 4 C 0.014420 5 C -0.080478 6 C -0.003738 7 C 0.022021 8 C 0.086279 9 C 0.442747 10 C -0.010819 11 C -0.306422 12 C 0.087643 13 C 0.013463 14 C 0.036067 15 O -0.506314 21 C -0.005188 28 C 0.000393 32 C -0.016963 36 C -0.002199 43 S 0.083432 44 S 0.052678 45 C -0.026974 46 C -0.025769 APT charges: 1 1 C 0.100365 2 C 0.157209 3 C 0.034866 4 C 0.065950 5 C -0.112564 6 C -0.118388 7 C 0.040518 8 C 0.066301 9 C 0.935203 10 C -0.066989 11 C 0.447806 12 C -0.019101 13 C 0.108319 14 C 0.105452 15 O -0.830350 16 H -0.093964 17 H 0.004472 18 H -0.030813 19 H 0.007593 20 H -0.040586 21 C 0.033534 22 H 0.001748 23 H -0.036926 24 H -0.037857 25 H -0.051082 26 H -0.057963 27 H -0.032602 28 C 0.090765 29 H -0.013274 30 H -0.053550 31 H -0.038319 32 C 0.051993 33 H -0.034066 34 H -0.012562 35 H -0.029987 36 C 0.057235 37 H -0.007763 38 H -0.024493 39 H -0.051902 40 H 0.001350 41 H -0.003737 42 H -0.059584 43 S -0.273892 44 S -0.324338 45 C 0.139630 46 C 0.158612 47 H -0.038932 48 H 0.002736 49 H -0.022137 50 H -0.044127 51 H -0.012808 52 H -0.024388 53 H -0.012612 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100365 2 C 0.063246 3 C 0.034866 4 C 0.002629 5 C -0.108092 6 C -0.150643 7 C 0.017297 8 C 0.025715 9 C 0.935203 10 C -0.066989 11 C 0.447806 12 C -0.054279 13 C 0.019380 14 C 0.014887 15 O -0.830350 21 C -0.016274 28 C -0.014378 32 C -0.024622 36 C 0.006683 43 S -0.273892 44 S -0.324338 45 C 0.103434 46 C 0.092348 Electronic spatial extent (au): = 8406.3614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2797 Y= 0.5913 Z= 1.6754 Tot= 1.7985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.4039 YY= -155.9025 ZZ= -159.1071 XY= -6.4984 XZ= -2.7049 YZ= 0.1134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0673 YY= -6.4313 ZZ= -9.6359 XY= -6.4984 XZ= -2.7049 YZ= 0.1134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.3307 YYY= 18.5350 ZZZ= 1.1760 XYY= -6.7449 XXY= -28.6374 XXZ= -0.8958 XZZ= 2.1492 YZZ= -3.6668 YYZ= -1.9124 XYZ= -9.2444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7523.2428 YYYY= -1809.9222 ZZZZ= -1382.7597 XXXY= -222.7794 XXXZ= 36.7107 YYYX= -40.7247 YYYZ= -9.1135 ZZZX= -1.6917 ZZZY= -11.2899 XXYY= -1666.3906 XXZZ= -1602.1064 YYZZ= -532.3044 XXYZ= -9.5501 YYXZ= 8.9046 ZZXY= 5.8636 N-N= 2.533514512315D+03 E-N=-8.942237514566D+03 KE= 1.640916615143D+03 Exact polarizability: 370.980 -6.509 278.376 11.969 4.346 261.903 Approx polarizability: 401.279 -6.881 342.909 18.909 7.631 334.896 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 --- -6.5842 0.0024 0.0028 0.0032 7.1937 12.5364 Low frequencies --- 44.0894 66.7641 86.7378 Diagonal vibrational polarizability: 24.5129017 21.4030893 57.8594937 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 43.9616 66.7488 86.7285 Red. masses -- 3.5756 4.1149 5.0131 Frc consts -- 0.0041 0.0108 0.0222 IR Inten -- 2.7647 3.2174 1.0945 Dip. str. -- 250.8853 192.2948 50.3448 Rot. str. -- -0.9267 4.2868 3.9446 E-M angle -- 96.3190 73.0874 65.6646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.01 0.00 -0.01 0.02 0.08 0.04 2 6 0.01 -0.01 -0.08 -0.01 0.04 0.04 0.01 0.02 -0.02 3 6 0.01 0.00 0.04 -0.03 0.01 -0.06 -0.02 0.00 0.02 4 6 0.07 -0.07 -0.05 -0.05 0.09 0.01 -0.06 -0.04 0.01 5 6 -0.02 0.03 0.09 -0.02 -0.03 -0.08 0.00 -0.03 -0.03 6 6 0.00 0.00 -0.06 0.01 0.01 0.06 0.03 0.02 -0.12 7 6 0.00 -0.01 0.13 -0.02 -0.02 -0.08 -0.02 -0.05 -0.08 8 6 0.00 0.02 0.08 -0.02 -0.04 -0.01 -0.01 -0.06 -0.06 9 6 0.02 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.06 -0.07 10 6 -0.02 0.01 0.05 0.01 -0.03 -0.02 -0.02 -0.06 -0.03 11 6 -0.01 0.00 0.04 0.00 -0.05 0.04 0.01 -0.01 -0.01 12 6 -0.03 0.02 0.05 0.02 -0.10 0.01 0.07 0.06 0.02 13 6 0.00 0.01 0.07 0.02 -0.05 -0.06 -0.03 -0.02 0.02 14 6 0.01 0.02 0.08 0.02 -0.10 -0.04 0.00 0.04 0.04 15 8 0.05 -0.04 0.02 -0.03 0.03 0.00 0.03 -0.12 -0.05 16 1 0.01 -0.01 -0.13 0.00 0.05 0.08 0.02 0.05 -0.01 17 1 -0.06 0.06 0.09 -0.01 -0.07 -0.07 0.05 -0.01 -0.03 18 1 -0.01 0.01 0.20 -0.03 -0.04 -0.12 -0.01 -0.06 -0.11 19 1 0.03 -0.07 0.13 -0.02 0.03 -0.08 -0.04 -0.03 -0.08 20 1 0.02 0.06 0.08 -0.07 -0.08 -0.01 -0.04 -0.09 -0.06 21 6 -0.07 0.02 0.03 0.05 -0.01 -0.01 -0.03 -0.10 -0.02 22 1 -0.05 0.04 0.06 0.02 -0.12 0.02 0.13 0.04 -0.05 23 1 -0.04 0.01 0.03 0.02 -0.12 0.02 0.11 0.11 0.08 24 1 -0.01 -0.01 0.09 0.01 -0.02 -0.06 -0.06 -0.03 0.05 25 1 0.01 0.02 0.08 0.02 -0.05 -0.09 -0.05 -0.04 0.04 26 1 0.02 0.00 0.10 0.03 -0.11 -0.06 -0.03 0.08 0.06 27 1 0.02 0.05 0.07 0.03 -0.12 -0.05 0.01 0.02 0.03 28 6 -0.01 0.01 -0.06 -0.03 0.02 -0.02 -0.01 0.11 0.15 29 1 0.04 -0.04 -0.05 -0.06 0.08 -0.03 -0.07 0.06 0.18 30 1 -0.03 0.02 -0.12 -0.01 0.02 0.04 0.02 0.16 0.15 31 1 -0.04 0.04 -0.02 -0.02 -0.01 -0.06 -0.01 0.15 0.20 32 6 -0.09 0.08 -0.04 0.03 -0.07 0.01 0.10 0.16 0.02 33 1 -0.10 0.08 -0.10 0.05 -0.06 0.05 0.11 0.17 0.03 34 1 -0.10 0.09 -0.03 0.05 -0.10 0.02 0.10 0.18 -0.06 35 1 -0.10 0.10 -0.01 0.01 -0.09 -0.03 0.13 0.20 0.07 36 6 0.06 -0.05 0.03 -0.06 0.07 -0.05 -0.09 -0.05 0.03 37 1 -0.04 0.03 -0.08 0.03 -0.03 0.07 0.04 0.12 -0.16 38 1 0.02 -0.02 -0.10 0.01 0.04 0.10 0.05 -0.04 -0.21 39 1 0.08 -0.07 0.05 -0.08 0.09 -0.08 -0.12 -0.05 0.10 40 1 0.08 -0.07 0.07 -0.07 0.08 -0.07 -0.11 -0.10 0.00 41 1 0.09 -0.09 -0.06 -0.05 0.12 0.03 -0.06 -0.08 -0.03 42 1 0.08 -0.08 -0.07 -0.06 0.12 0.02 -0.08 -0.03 0.05 43 16 -0.04 0.00 0.00 0.05 -0.04 0.16 0.08 0.04 -0.10 44 16 0.03 -0.04 0.03 -0.05 0.00 0.06 -0.09 -0.06 0.15 45 6 -0.04 0.04 -0.21 0.02 0.10 -0.09 0.05 0.13 -0.04 46 6 0.10 0.02 -0.21 0.13 0.18 -0.15 0.00 0.03 0.04 47 1 -0.16 0.06 -0.23 -0.14 0.08 -0.15 0.03 0.22 0.01 48 1 -0.01 0.05 -0.30 0.11 0.15 -0.12 0.10 0.16 -0.11 49 1 0.08 0.06 -0.34 0.06 0.30 -0.34 -0.04 0.09 0.08 50 1 0.26 0.00 -0.21 0.36 0.20 -0.11 0.04 -0.05 -0.02 51 1 -0.08 0.01 0.02 0.04 0.01 0.00 0.00 -0.13 -0.03 52 1 -0.09 0.01 0.01 0.08 0.01 -0.01 -0.05 -0.12 0.00 53 1 -0.09 0.04 0.06 0.07 -0.03 -0.03 -0.03 -0.09 -0.03 4 5 6 A A A Frequencies -- 104.5790 146.4007 163.6617 Red. masses -- 5.4869 4.0135 4.5816 Frc consts -- 0.0354 0.0507 0.0723 IR Inten -- 0.7556 0.8202 2.0300 Dip. str. -- 28.8239 22.3516 49.4840 Rot. str. -- 0.8602 -2.3399 2.6774 E-M angle -- 83.9371 111.1699 83.6891 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.04 -0.06 -0.02 0.00 0.03 0.03 0.02 2 6 -0.04 -0.07 0.03 0.03 0.00 0.02 -0.01 0.01 0.00 3 6 0.03 -0.02 0.01 -0.02 -0.02 0.06 0.06 0.06 0.06 4 6 -0.06 -0.07 0.03 0.08 0.01 0.02 0.02 0.00 0.02 5 6 0.04 0.03 -0.02 -0.03 0.03 0.08 0.02 -0.05 0.10 6 6 -0.06 -0.02 -0.02 0.03 -0.03 0.10 -0.03 0.04 -0.01 7 6 0.01 0.09 -0.06 -0.02 0.00 0.08 0.00 -0.09 0.08 8 6 -0.02 0.09 -0.03 0.01 0.01 0.01 -0.02 -0.06 0.00 9 6 -0.03 0.09 -0.08 0.02 0.00 0.04 -0.02 0.08 -0.05 10 6 -0.01 0.11 -0.09 0.05 0.04 -0.02 -0.02 -0.05 -0.03 11 6 0.01 0.03 0.04 0.00 -0.02 -0.01 -0.03 -0.07 -0.03 12 6 0.10 0.04 0.03 0.02 -0.04 -0.03 -0.09 -0.08 -0.02 13 6 0.04 0.08 -0.08 0.04 0.01 -0.11 0.02 -0.05 0.02 14 6 0.12 0.05 -0.02 0.00 -0.04 -0.12 0.08 -0.05 0.04 15 8 -0.04 0.15 -0.09 -0.01 -0.02 0.04 -0.03 0.26 -0.09 16 1 -0.05 -0.10 0.06 0.03 0.01 -0.01 -0.03 -0.01 -0.01 17 1 0.07 0.03 -0.02 -0.04 0.06 0.08 0.01 -0.09 0.10 18 1 0.05 0.10 -0.10 -0.02 0.02 0.12 0.02 -0.07 0.11 19 1 -0.01 0.12 -0.06 -0.03 -0.05 0.08 -0.02 -0.14 0.08 20 1 -0.08 0.11 -0.02 0.02 0.04 0.01 0.00 -0.01 0.00 21 6 -0.03 0.16 -0.11 0.11 0.12 -0.03 -0.05 -0.08 -0.03 22 1 0.11 0.05 0.00 0.03 -0.08 -0.02 -0.19 -0.01 0.04 23 1 0.12 0.01 0.07 0.02 -0.06 -0.01 -0.14 -0.16 -0.11 24 1 0.01 0.07 -0.04 0.06 0.06 -0.15 -0.01 -0.07 0.05 25 1 0.07 0.09 -0.13 0.02 0.00 -0.14 0.04 -0.05 0.01 26 1 0.14 0.03 0.03 -0.02 -0.03 -0.19 0.16 -0.16 0.15 27 1 0.19 0.04 -0.07 -0.04 -0.11 -0.11 0.17 0.09 0.01 28 6 0.06 -0.14 0.08 -0.08 0.03 -0.12 0.10 -0.09 0.01 29 1 0.05 -0.15 0.09 -0.02 0.06 -0.14 0.20 -0.20 0.04 30 1 0.04 -0.19 0.11 -0.07 0.06 -0.17 0.03 -0.15 -0.09 31 1 0.13 -0.13 0.09 -0.17 0.01 -0.14 0.15 -0.03 0.09 32 6 0.06 -0.07 0.03 -0.15 -0.07 0.02 -0.04 0.10 0.01 33 1 0.04 -0.12 0.07 -0.12 0.01 -0.04 -0.08 0.06 -0.05 34 1 0.03 -0.02 0.00 -0.10 -0.16 0.11 -0.08 0.15 0.00 35 1 0.14 -0.07 0.03 -0.29 -0.09 0.00 -0.01 0.13 0.05 36 6 0.01 -0.02 0.01 0.03 -0.02 0.05 0.13 0.08 0.04 37 1 -0.04 -0.02 -0.02 0.05 -0.13 0.14 -0.03 0.04 -0.01 38 1 -0.14 -0.03 -0.01 0.03 0.04 0.19 -0.06 0.04 -0.01 39 1 0.06 -0.05 0.00 0.00 0.00 0.04 0.24 0.03 -0.01 40 1 0.00 0.03 0.00 0.04 -0.06 0.08 0.15 0.18 0.08 41 1 -0.12 -0.05 0.01 0.13 0.00 0.05 -0.05 0.02 -0.01 42 1 -0.06 -0.12 0.07 0.08 0.04 -0.03 0.04 -0.10 0.04 43 16 -0.08 0.00 0.01 0.06 0.02 -0.12 0.06 -0.05 -0.03 44 16 0.00 -0.11 0.16 -0.07 -0.05 0.09 -0.10 -0.01 -0.03 45 6 -0.07 -0.05 -0.06 0.04 0.10 -0.03 0.03 0.07 0.01 46 6 0.02 -0.11 -0.03 -0.04 -0.01 0.05 -0.05 0.05 0.03 47 1 -0.11 -0.02 -0.05 0.03 0.21 0.03 0.01 0.11 0.03 48 1 -0.09 -0.07 -0.13 0.09 0.13 -0.11 0.09 0.10 0.00 49 1 0.02 -0.11 -0.08 -0.05 0.01 0.15 -0.07 0.09 0.07 50 1 0.09 -0.15 -0.05 -0.07 -0.09 -0.01 -0.06 0.04 0.02 51 1 -0.05 0.19 -0.10 0.07 0.18 0.01 -0.07 -0.09 -0.07 52 1 0.00 0.17 -0.15 0.18 0.15 -0.07 -0.04 -0.08 -0.01 53 1 -0.04 0.15 -0.09 0.13 0.08 -0.05 -0.07 -0.11 0.00 7 8 9 A A A Frequencies -- 169.1490 180.2006 193.9129 Red. masses -- 4.0676 3.8304 1.2517 Frc consts -- 0.0686 0.0733 0.0277 IR Inten -- 0.8220 0.5016 0.0488 Dip. str. -- 19.3879 11.1045 1.0035 Rot. str. -- 2.3449 -0.2790 -0.9862 E-M angle -- 71.7408 92.4592 107.4766 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.03 0.01 -0.04 0.02 -0.02 0.00 -0.01 2 6 0.06 0.02 -0.03 0.09 -0.05 -0.01 -0.02 -0.02 -0.03 3 6 0.08 0.01 -0.05 -0.02 -0.12 0.03 -0.02 -0.01 0.01 4 6 0.10 0.04 -0.04 0.11 -0.08 0.00 0.02 -0.02 -0.02 5 6 0.05 -0.05 -0.01 0.00 -0.07 0.00 -0.01 0.01 -0.01 6 6 0.02 0.04 0.00 0.06 -0.03 0.02 -0.02 -0.01 0.02 7 6 0.04 -0.03 0.03 -0.03 0.00 -0.06 -0.01 0.01 -0.02 8 6 -0.02 0.00 0.03 -0.03 -0.01 -0.04 0.00 0.00 -0.01 9 6 0.01 0.00 0.06 0.06 0.05 -0.02 -0.01 0.01 0.01 10 6 0.00 0.01 0.04 0.04 0.02 -0.01 0.00 0.00 0.00 11 6 -0.06 0.01 0.01 -0.05 0.00 -0.03 0.01 0.00 0.00 12 6 -0.08 -0.03 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.00 13 6 -0.04 0.00 -0.04 0.07 0.03 0.04 0.01 0.00 0.01 14 6 -0.12 -0.03 -0.07 0.13 0.05 0.06 0.02 0.00 0.01 15 8 0.03 -0.07 0.07 0.07 0.09 -0.02 -0.02 0.04 0.01 16 1 0.04 -0.02 -0.04 0.09 -0.05 -0.05 -0.02 -0.02 -0.05 17 1 0.02 -0.08 0.00 0.04 -0.05 0.00 0.00 0.02 -0.01 18 1 0.07 0.00 0.07 0.01 0.00 -0.12 -0.02 0.00 -0.05 19 1 0.07 -0.06 0.03 -0.06 0.05 -0.05 -0.03 0.04 -0.02 20 1 -0.01 0.00 0.03 -0.02 -0.04 -0.04 -0.01 -0.02 -0.01 21 6 0.07 0.05 0.05 0.05 -0.01 0.00 0.02 0.00 0.01 22 1 -0.05 -0.07 0.00 -0.09 0.11 -0.02 0.00 0.01 0.00 23 1 -0.07 -0.02 0.00 -0.04 -0.05 -0.05 0.00 0.00 0.00 24 1 0.00 0.04 -0.09 0.03 0.03 0.08 0.00 -0.01 0.01 25 1 -0.06 -0.01 -0.03 0.06 0.02 0.03 0.01 0.00 0.01 26 1 -0.15 0.00 -0.17 0.22 -0.05 0.19 0.03 -0.01 0.03 27 1 -0.19 -0.11 -0.04 0.23 0.20 0.03 0.03 0.02 0.01 28 6 0.14 -0.03 0.02 -0.10 0.15 0.01 0.00 -0.03 0.03 29 1 0.01 0.15 -0.03 -0.13 0.14 0.02 -0.24 0.33 -0.08 30 1 0.13 -0.14 0.28 -0.01 0.31 -0.05 0.02 -0.18 0.48 31 1 0.32 -0.16 -0.14 -0.28 0.18 0.05 0.24 -0.28 -0.28 32 6 0.18 0.03 -0.04 0.07 -0.07 0.02 -0.03 0.06 -0.02 33 1 0.22 0.08 -0.01 0.12 0.02 0.05 0.08 0.32 -0.13 34 1 0.22 -0.02 -0.08 0.13 -0.15 0.02 0.11 -0.14 0.01 35 1 0.15 0.03 -0.03 -0.01 -0.09 0.00 -0.31 0.09 0.05 36 6 0.11 0.04 -0.05 0.00 -0.14 0.03 -0.03 -0.04 0.01 37 1 -0.01 0.06 0.00 0.06 -0.07 0.03 -0.04 -0.05 0.03 38 1 0.05 0.03 -0.02 0.02 -0.01 0.05 -0.02 0.01 0.05 39 1 0.10 0.04 -0.06 -0.07 -0.10 0.04 -0.06 -0.03 0.04 40 1 0.11 0.04 -0.04 0.01 -0.22 0.05 -0.03 -0.10 0.00 41 1 0.12 0.06 -0.02 0.19 -0.11 0.02 0.07 -0.03 0.00 42 1 0.12 0.04 -0.07 0.10 0.00 -0.04 0.03 0.01 -0.07 43 16 -0.10 0.00 0.00 -0.07 0.00 0.03 0.02 0.00 0.00 44 16 -0.11 -0.01 0.04 -0.09 0.04 -0.04 0.01 0.00 -0.01 45 6 -0.11 0.02 -0.03 -0.08 0.01 0.01 0.02 0.00 0.00 46 6 -0.10 0.00 -0.01 -0.08 0.06 -0.02 0.02 0.00 0.00 47 1 -0.14 0.05 -0.02 -0.09 -0.01 -0.01 0.02 -0.01 0.00 48 1 -0.09 0.04 -0.06 -0.06 0.03 0.04 0.02 0.00 0.01 49 1 -0.10 -0.01 0.00 -0.08 0.07 -0.05 0.01 0.01 0.00 50 1 -0.09 -0.03 -0.02 -0.05 0.09 0.00 0.02 0.01 0.00 51 1 0.13 0.04 0.12 0.03 -0.01 -0.01 0.03 -0.01 0.02 52 1 0.03 0.03 0.04 0.07 0.00 0.03 0.01 -0.01 0.02 53 1 0.10 0.11 -0.01 0.05 -0.06 0.00 0.03 0.01 0.00 10 11 12 A A A Frequencies -- 210.6120 217.8723 227.8300 Red. masses -- 2.1705 3.6805 2.8054 Frc consts -- 0.0567 0.1029 0.0858 IR Inten -- 1.2248 0.2378 0.9647 Dip. str. -- 23.2002 4.3538 16.8924 Rot. str. -- -5.6658 2.2673 -4.6590 E-M angle -- 115.9436 55.6208 136.4600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.02 0.03 -0.03 -0.02 -0.03 2 6 0.00 0.03 0.04 0.00 0.03 0.05 -0.04 -0.03 -0.03 3 6 -0.01 0.02 -0.02 0.02 0.07 0.06 -0.03 0.00 -0.06 4 6 -0.04 0.06 0.02 -0.01 0.04 0.05 -0.08 -0.03 -0.03 5 6 -0.03 0.00 0.01 0.03 0.06 0.03 -0.03 0.05 -0.06 6 6 0.04 0.00 -0.04 0.07 -0.02 0.00 -0.02 -0.03 0.01 7 6 0.00 -0.03 0.09 -0.01 0.01 -0.05 -0.02 0.05 -0.04 8 6 -0.01 0.00 0.04 0.02 0.00 -0.08 0.00 0.00 0.03 9 6 0.03 -0.04 -0.05 0.06 -0.06 -0.02 0.01 -0.01 0.08 10 6 0.00 0.00 -0.02 0.04 -0.02 -0.03 0.04 0.04 0.06 11 6 -0.02 -0.01 0.02 0.00 0.02 -0.07 -0.02 -0.03 0.01 12 6 -0.04 -0.02 0.02 0.10 0.07 -0.05 -0.04 -0.05 0.01 13 6 0.01 0.01 0.00 0.02 0.02 0.00 0.06 0.01 0.02 14 6 0.11 0.01 0.06 0.07 0.07 0.01 0.12 -0.01 0.05 15 8 0.05 -0.09 -0.04 0.07 -0.12 -0.01 0.04 -0.05 0.09 16 1 0.02 0.06 0.07 0.03 0.07 0.06 -0.03 -0.01 -0.02 17 1 -0.07 -0.01 0.01 0.06 0.07 0.03 -0.04 0.09 -0.07 18 1 -0.01 -0.01 0.19 -0.02 0.00 -0.07 -0.05 0.02 -0.07 19 1 0.06 -0.11 0.09 -0.07 0.01 -0.04 0.00 0.09 -0.04 20 1 0.00 0.05 0.05 0.05 -0.03 -0.10 -0.01 -0.04 0.02 21 6 -0.08 0.06 -0.05 0.06 -0.10 0.00 0.11 0.09 0.06 22 1 -0.12 0.05 0.07 0.15 0.09 -0.14 -0.14 0.03 0.07 23 1 -0.08 -0.11 -0.04 0.15 0.12 0.03 -0.09 -0.14 -0.06 24 1 -0.04 0.03 0.05 -0.01 0.04 0.02 0.03 0.05 0.03 25 1 0.00 -0.01 -0.05 -0.01 -0.01 -0.01 0.06 0.01 -0.03 26 1 0.19 -0.09 0.18 0.06 0.08 0.06 0.21 -0.12 0.16 27 1 0.23 0.12 0.00 0.10 0.10 0.00 0.22 0.11 0.01 28 6 0.00 0.00 0.00 0.09 -0.14 -0.06 0.02 -0.11 0.05 29 1 -0.16 0.28 -0.08 0.16 -0.10 -0.08 0.14 -0.38 0.14 30 1 0.02 -0.11 0.33 -0.01 -0.29 -0.03 -0.04 -0.10 -0.19 31 1 0.16 -0.19 -0.24 0.21 -0.18 -0.12 0.01 0.07 0.27 32 6 0.03 -0.11 0.03 -0.16 0.03 0.04 0.00 0.09 -0.06 33 1 0.00 -0.22 0.13 -0.22 -0.02 -0.05 0.00 0.10 -0.10 34 1 -0.01 -0.05 0.05 -0.21 0.08 0.11 -0.01 0.12 -0.13 35 1 0.14 -0.16 -0.05 -0.17 0.04 0.06 0.03 0.15 0.02 36 6 -0.04 0.05 -0.02 0.00 0.05 0.06 -0.06 -0.01 -0.05 37 1 0.08 0.04 -0.06 0.13 -0.01 0.00 -0.07 -0.01 0.00 38 1 0.04 -0.02 -0.07 0.08 -0.02 0.00 0.01 -0.04 -0.01 39 1 -0.06 0.06 -0.02 0.01 0.04 0.08 -0.03 -0.02 -0.06 40 1 -0.05 0.05 -0.04 -0.01 0.05 0.04 -0.06 0.02 -0.06 41 1 -0.04 0.08 0.03 -0.01 0.04 0.05 -0.13 -0.03 -0.06 42 1 -0.04 0.08 0.02 -0.01 0.04 0.05 -0.10 -0.05 0.02 43 16 0.01 0.00 -0.02 -0.07 0.00 0.03 0.02 -0.02 -0.02 44 16 0.00 0.02 -0.02 -0.09 0.01 0.00 -0.02 0.01 -0.03 45 6 0.00 0.05 -0.02 -0.06 -0.05 0.04 0.00 0.06 -0.03 46 6 -0.03 0.00 0.02 -0.03 0.07 -0.04 -0.05 0.00 0.02 47 1 -0.03 0.10 0.00 -0.02 -0.16 -0.01 -0.05 0.13 0.00 48 1 0.03 0.06 -0.07 -0.10 -0.07 0.15 0.05 0.09 -0.08 49 1 -0.02 -0.03 0.08 -0.04 0.10 -0.17 -0.04 -0.01 0.09 50 1 -0.09 -0.04 -0.01 0.07 0.14 0.01 -0.10 -0.04 -0.01 51 1 -0.13 0.10 -0.07 0.01 -0.10 -0.07 0.11 0.13 0.12 52 1 -0.04 0.08 -0.12 0.13 -0.07 0.07 0.14 0.11 0.04 53 1 -0.11 0.05 0.00 0.06 -0.21 0.00 0.14 0.09 0.02 13 14 15 A A A Frequencies -- 250.1212 257.6132 275.9572 Red. masses -- 1.9253 2.0307 2.0760 Frc consts -- 0.0710 0.0794 0.0931 IR Inten -- 0.4632 5.0905 1.6561 Dip. str. -- 7.3883 78.8312 23.9412 Rot. str. -- 2.3013 -25.3713 4.9090 E-M angle -- 72.5604 170.1760 65.5776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.03 0.02 2 6 0.01 0.00 0.03 0.01 0.01 -0.01 0.02 -0.01 0.03 3 6 0.02 -0.01 -0.01 -0.01 0.01 0.03 -0.01 -0.03 -0.01 4 6 -0.03 0.03 0.02 0.02 -0.02 0.00 -0.05 0.01 0.03 5 6 0.01 -0.09 -0.01 0.01 0.05 0.00 -0.01 -0.06 -0.01 6 6 0.03 -0.04 0.04 0.02 0.02 -0.03 0.04 -0.01 -0.04 7 6 0.03 -0.05 0.01 -0.02 0.04 -0.06 -0.01 0.01 -0.02 8 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.02 9 6 0.00 -0.04 -0.03 0.02 0.02 -0.01 0.06 0.03 -0.03 10 6 0.00 -0.03 -0.04 0.02 -0.01 0.01 0.01 0.03 0.03 11 6 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 -0.01 0.00 12 6 0.01 0.00 0.02 0.01 -0.04 -0.01 0.00 -0.01 0.00 13 6 -0.03 -0.01 -0.04 0.06 -0.05 0.03 0.13 -0.04 0.09 14 6 0.04 0.01 -0.01 -0.05 -0.05 -0.03 -0.08 -0.02 -0.02 15 8 -0.02 -0.02 -0.04 0.04 0.04 -0.02 0.10 0.00 -0.01 16 1 0.02 0.00 0.08 0.01 0.02 -0.03 0.04 0.01 0.08 17 1 -0.01 -0.16 0.00 0.05 0.09 -0.01 -0.01 -0.11 -0.01 18 1 0.05 -0.03 0.04 -0.04 0.00 -0.15 0.02 0.01 -0.07 19 1 0.04 -0.08 0.01 -0.06 0.11 -0.06 -0.01 0.06 -0.02 20 1 -0.01 0.00 0.00 -0.01 -0.05 -0.02 -0.02 -0.01 0.02 21 6 0.01 -0.04 -0.03 0.00 -0.05 0.02 -0.09 0.10 -0.02 22 1 0.00 0.01 0.03 0.04 -0.08 -0.01 0.07 -0.05 -0.05 23 1 0.01 -0.02 0.01 0.02 -0.02 0.01 0.04 0.04 0.05 24 1 -0.07 0.04 -0.02 0.12 -0.14 0.00 0.24 -0.24 0.05 25 1 -0.07 -0.04 -0.08 0.13 0.01 0.10 0.26 0.08 0.25 26 1 0.05 -0.01 0.05 -0.08 -0.01 -0.14 -0.14 0.05 -0.21 27 1 0.09 0.02 -0.04 -0.15 -0.11 0.03 -0.26 -0.11 0.10 28 6 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.03 0.02 29 1 0.08 -0.11 0.03 -0.02 0.07 -0.04 0.04 -0.09 0.03 30 1 0.00 0.07 -0.16 0.00 -0.09 0.09 -0.01 -0.02 -0.05 31 1 -0.09 0.09 0.10 0.09 -0.09 -0.09 -0.01 0.01 0.06 32 6 -0.03 0.05 -0.01 -0.04 -0.01 0.02 -0.03 0.00 0.01 33 1 0.14 0.42 -0.18 -0.16 -0.25 0.08 0.08 0.25 -0.10 34 1 0.18 -0.26 0.06 -0.18 0.19 0.01 0.11 -0.21 0.06 35 1 -0.45 0.07 0.08 0.20 -0.02 -0.02 -0.32 0.01 0.06 36 6 0.01 0.05 -0.02 -0.02 -0.04 0.04 -0.02 0.03 -0.01 37 1 0.07 -0.09 0.05 0.01 0.05 -0.04 0.05 0.04 -0.06 38 1 0.02 0.00 0.09 0.01 -0.01 -0.06 0.01 -0.05 -0.08 39 1 0.05 0.04 -0.06 -0.06 -0.03 0.08 0.01 0.02 -0.05 40 1 0.01 0.11 -0.01 -0.03 -0.10 0.02 -0.02 0.08 -0.01 41 1 -0.08 0.05 0.01 0.06 -0.04 0.01 -0.09 0.03 0.01 42 1 -0.04 0.01 0.07 0.02 0.01 -0.02 -0.06 0.00 0.08 43 16 -0.04 0.04 0.03 -0.02 0.01 0.05 0.01 0.00 -0.02 44 16 0.06 0.04 0.01 0.04 0.03 0.00 -0.03 0.00 -0.01 45 6 -0.05 0.06 -0.06 -0.04 0.12 -0.08 0.01 -0.01 0.02 46 6 -0.04 -0.06 0.02 -0.07 -0.07 0.04 0.00 0.03 -0.01 47 1 -0.13 0.17 -0.02 -0.19 0.31 -0.02 0.04 -0.04 0.01 48 1 -0.01 0.08 -0.19 0.05 0.17 -0.30 -0.01 -0.01 0.06 49 1 0.00 -0.13 0.13 -0.03 -0.15 0.23 -0.01 0.06 -0.04 50 1 -0.15 -0.14 -0.04 -0.23 -0.19 -0.05 0.03 0.06 0.01 51 1 0.04 -0.06 -0.02 -0.04 -0.05 -0.03 -0.19 0.16 -0.05 52 1 -0.02 -0.05 -0.02 0.04 -0.04 0.05 -0.04 0.13 -0.11 53 1 0.02 -0.02 -0.05 -0.01 -0.12 0.04 -0.15 0.07 0.08 16 17 18 A A A Frequencies -- 283.0949 310.7897 312.8085 Red. masses -- 2.9945 2.8616 2.7549 Frc consts -- 0.1414 0.1629 0.1588 IR Inten -- 3.7091 1.4073 2.2277 Dip. str. -- 52.2690 18.0643 28.4109 Rot. str. -- -5.2564 -8.7531 4.8497 E-M angle -- 100.8661 134.5579 71.2169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.02 2 6 -0.05 -0.02 -0.03 -0.04 0.00 -0.01 -0.02 -0.02 0.01 3 6 -0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.03 0.00 4 6 -0.09 -0.02 -0.03 0.02 0.00 -0.01 -0.06 -0.03 0.02 5 6 -0.09 0.01 0.03 -0.02 -0.08 0.04 0.02 0.10 0.00 6 6 0.01 -0.07 -0.02 -0.08 0.04 0.01 0.01 -0.05 -0.06 7 6 -0.02 -0.07 0.17 -0.02 -0.04 0.01 0.01 0.10 0.00 8 6 0.02 -0.01 0.02 -0.03 -0.01 -0.02 0.04 0.04 0.02 9 6 0.04 -0.01 -0.02 -0.06 0.02 0.05 0.04 -0.02 -0.01 10 6 0.05 -0.02 0.00 -0.03 0.01 0.02 0.00 0.02 0.04 11 6 0.01 0.02 -0.01 0.01 -0.03 0.00 0.01 -0.02 -0.01 12 6 0.07 0.03 -0.02 0.26 0.03 0.02 0.01 0.01 0.00 13 6 0.06 -0.03 -0.01 0.01 -0.03 0.01 -0.12 0.08 -0.03 14 6 -0.02 0.01 -0.06 0.07 -0.01 0.03 -0.05 0.01 0.00 15 8 0.09 0.11 -0.04 -0.05 -0.03 0.07 0.14 0.05 -0.01 16 1 -0.01 0.02 -0.01 -0.07 -0.04 -0.04 0.00 0.00 0.03 17 1 -0.17 0.02 0.03 -0.01 -0.13 0.04 0.02 0.09 0.00 18 1 -0.06 -0.03 0.37 0.02 -0.02 0.01 -0.02 0.07 -0.04 19 1 0.07 -0.27 0.16 -0.03 -0.05 0.02 0.01 0.14 0.00 20 1 0.08 0.04 0.02 -0.01 0.01 -0.02 0.05 0.04 0.01 21 6 0.14 -0.07 0.03 -0.03 0.06 0.00 -0.02 -0.03 0.05 22 1 0.14 -0.02 -0.07 0.50 -0.01 -0.25 0.07 -0.01 -0.05 23 1 0.12 0.06 0.07 0.43 0.20 0.30 0.04 0.08 0.04 24 1 0.11 -0.08 -0.04 -0.02 -0.03 0.04 -0.16 0.26 -0.05 25 1 0.08 0.00 0.06 0.04 -0.02 -0.03 -0.23 -0.01 -0.16 26 1 -0.07 0.07 -0.14 -0.03 0.11 0.02 -0.07 0.03 0.01 27 1 -0.10 -0.07 -0.01 0.03 -0.10 0.03 -0.02 -0.03 -0.03 28 6 -0.08 -0.02 0.07 -0.03 0.02 0.01 -0.04 0.03 0.01 29 1 -0.18 0.01 0.07 -0.06 0.05 0.00 -0.07 0.06 0.00 30 1 -0.05 -0.03 0.19 -0.01 0.04 0.04 -0.01 0.06 0.04 31 1 0.00 -0.04 0.05 -0.03 0.01 -0.01 -0.08 0.01 -0.01 32 6 0.03 -0.01 -0.04 0.03 0.00 -0.01 0.00 -0.06 0.03 33 1 0.00 -0.11 0.05 0.02 -0.04 0.04 0.09 0.12 0.00 34 1 -0.01 0.08 -0.12 0.01 0.03 -0.05 0.11 -0.23 0.07 35 1 0.19 0.00 -0.04 0.10 0.00 -0.02 -0.20 -0.08 0.01 36 6 -0.01 0.03 -0.06 0.07 0.04 0.00 0.05 0.05 0.00 37 1 0.02 -0.09 -0.02 -0.12 0.07 0.00 0.01 -0.01 -0.07 38 1 0.01 -0.05 0.00 -0.07 0.02 -0.02 0.01 -0.08 -0.10 39 1 0.07 0.01 -0.13 0.13 0.02 -0.05 0.15 0.00 -0.05 40 1 0.01 0.14 -0.02 0.09 0.09 0.04 0.06 0.16 0.03 41 1 -0.16 0.01 -0.06 0.01 0.02 0.00 -0.13 0.00 -0.01 42 1 -0.10 -0.07 0.03 0.05 -0.05 -0.04 -0.05 -0.10 0.06 43 16 -0.04 0.05 -0.01 0.01 -0.06 -0.01 0.04 -0.09 0.03 44 16 0.01 0.03 0.03 -0.02 0.04 -0.06 -0.04 -0.04 -0.04 45 6 -0.03 -0.01 0.02 -0.01 0.03 -0.04 0.02 0.03 -0.03 46 6 0.01 0.02 -0.01 -0.06 0.01 -0.02 -0.04 -0.03 0.01 47 1 0.02 -0.06 0.00 -0.06 0.07 -0.03 -0.07 0.10 -0.02 48 1 -0.06 -0.03 0.06 0.05 0.07 -0.07 0.10 0.07 -0.10 49 1 0.01 0.02 -0.06 -0.05 -0.02 0.05 -0.04 -0.02 0.09 50 1 0.04 0.05 0.01 -0.12 -0.02 -0.04 -0.09 -0.07 -0.03 51 1 0.25 -0.15 0.08 -0.07 0.10 0.01 0.22 -0.22 0.11 52 1 0.05 -0.12 0.11 0.00 0.08 -0.05 -0.31 -0.18 0.07 53 1 0.19 -0.01 -0.06 -0.05 0.05 0.02 0.00 0.25 -0.02 19 20 21 A A A Frequencies -- 318.3778 327.5510 333.6824 Red. masses -- 3.1010 2.4004 3.3822 Frc consts -- 0.1852 0.1517 0.2219 IR Inten -- 2.7419 3.0379 1.8769 Dip. str. -- 34.3569 37.0004 22.4395 Rot. str. -- 16.1570 -0.6161 3.9660 E-M angle -- 47.6431 92.6822 31.9986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.02 -0.02 0.00 2 6 0.02 0.00 0.02 0.03 0.00 0.00 0.03 0.00 0.02 3 6 -0.02 -0.03 0.02 -0.01 0.00 -0.04 -0.04 -0.07 -0.01 4 6 0.05 0.04 0.01 0.09 0.07 -0.04 0.05 0.07 0.00 5 6 -0.01 -0.09 -0.02 -0.01 0.12 -0.04 -0.06 -0.13 0.01 6 6 0.04 -0.03 -0.02 0.06 -0.09 0.14 0.04 0.00 0.01 7 6 -0.03 -0.01 -0.08 0.02 0.03 0.05 -0.03 -0.08 0.04 8 6 -0.03 -0.05 0.06 0.03 0.02 0.02 -0.03 0.00 -0.04 9 6 0.04 -0.03 0.00 0.02 -0.05 -0.01 0.03 0.03 -0.02 10 6 -0.02 -0.05 0.04 0.01 -0.02 -0.02 0.00 0.03 -0.01 11 6 -0.01 -0.01 0.10 0.01 -0.01 0.00 -0.02 0.00 -0.06 12 6 0.03 -0.05 0.10 0.05 0.00 0.01 -0.03 0.11 -0.03 13 6 -0.14 -0.01 -0.09 0.00 -0.01 0.01 -0.07 0.10 0.00 14 6 -0.01 -0.07 0.00 -0.01 -0.01 0.00 -0.07 0.13 0.00 15 8 0.15 0.10 -0.01 -0.03 0.02 -0.03 0.06 0.02 -0.01 16 1 0.03 0.02 0.02 0.05 0.02 -0.02 0.04 0.01 0.03 17 1 0.02 -0.12 -0.01 -0.05 0.21 -0.05 -0.08 -0.15 0.01 18 1 -0.01 -0.05 -0.24 -0.05 0.02 0.14 0.03 -0.02 0.13 19 1 -0.07 0.16 -0.07 0.08 -0.03 0.04 0.00 -0.18 0.04 20 1 -0.09 -0.11 0.06 0.05 0.05 0.03 -0.01 0.03 -0.04 21 6 -0.01 0.05 0.02 -0.13 -0.02 -0.05 0.04 0.07 -0.01 22 1 0.10 -0.10 0.05 0.10 -0.02 -0.04 -0.01 0.13 -0.07 23 1 0.07 -0.04 0.16 0.08 0.04 0.06 -0.02 0.17 -0.02 24 1 -0.23 0.24 -0.09 0.00 -0.02 0.02 -0.08 0.15 -0.01 25 1 -0.29 -0.13 -0.27 0.00 -0.01 0.01 -0.15 0.05 0.00 26 1 -0.02 -0.06 0.05 -0.04 0.03 -0.03 -0.10 0.16 -0.02 27 1 0.08 -0.12 -0.08 -0.04 -0.06 0.02 -0.09 0.11 0.00 28 6 0.00 -0.03 0.03 0.02 -0.04 0.08 0.00 -0.06 0.04 29 1 0.00 -0.03 0.03 0.05 -0.18 0.13 0.01 -0.12 0.06 30 1 -0.02 -0.06 0.04 0.00 -0.02 -0.02 -0.03 -0.09 0.02 31 1 0.03 -0.04 0.02 0.03 0.06 0.20 0.05 -0.03 0.08 32 6 -0.05 0.05 0.01 0.03 0.04 -0.02 -0.02 0.05 -0.02 33 1 -0.14 -0.10 0.01 0.00 0.01 -0.03 -0.10 -0.07 -0.03 34 1 -0.15 0.20 -0.02 -0.01 0.08 -0.03 -0.11 0.20 -0.09 35 1 0.11 0.08 0.05 0.07 0.07 0.01 0.13 0.10 0.03 36 6 -0.02 0.00 0.01 -0.06 -0.04 -0.04 -0.06 -0.01 -0.02 37 1 0.06 0.03 -0.04 0.10 -0.31 0.21 0.08 0.01 0.01 38 1 0.04 -0.06 -0.07 0.07 0.07 0.35 0.01 0.00 0.02 39 1 -0.06 0.03 0.00 -0.19 0.03 0.01 -0.15 0.05 -0.04 40 1 -0.01 -0.04 0.02 -0.07 -0.18 -0.06 -0.06 -0.09 -0.02 41 1 0.13 0.05 0.06 0.22 0.07 0.05 0.15 0.07 0.06 42 1 0.06 0.10 -0.07 0.09 0.18 -0.13 0.05 0.16 -0.08 43 16 -0.03 0.01 -0.08 0.00 -0.03 -0.01 0.06 -0.02 0.10 44 16 0.04 0.07 0.02 -0.03 0.01 -0.01 -0.01 -0.08 -0.05 45 6 -0.02 -0.04 0.01 -0.01 0.01 -0.01 0.06 0.02 -0.03 46 6 0.01 0.02 -0.03 -0.03 0.01 -0.01 0.02 -0.06 0.02 47 1 0.07 -0.12 -0.01 -0.03 0.01 -0.01 -0.03 0.10 -0.01 48 1 -0.06 -0.07 0.11 0.01 0.03 0.00 0.10 0.04 -0.13 49 1 0.02 0.00 -0.09 -0.03 0.01 0.00 0.00 -0.03 0.13 50 1 0.04 0.07 0.00 -0.03 0.01 -0.01 -0.05 -0.12 -0.02 51 1 -0.13 0.16 0.03 -0.06 -0.09 -0.07 -0.17 0.23 -0.05 52 1 0.13 0.12 -0.05 -0.26 -0.08 -0.11 0.30 0.20 -0.01 53 1 -0.02 -0.05 0.04 -0.18 0.13 0.01 0.03 -0.19 0.02 22 23 24 A A A Frequencies -- 342.1456 343.9652 371.3672 Red. masses -- 1.3950 2.3746 2.1156 Frc consts -- 0.0962 0.1655 0.1719 IR Inten -- 3.4504 0.0513 1.0825 Dip. str. -- 40.2314 0.5947 11.6284 Rot. str. -- 0.4270 -0.4459 7.0771 E-M angle -- 88.9404 101.1992 52.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.05 -0.02 0.00 -0.04 -0.01 0.00 2 6 0.00 0.00 -0.02 -0.02 -0.04 -0.02 -0.03 0.01 -0.01 3 6 0.02 0.03 -0.02 0.00 0.01 0.01 -0.04 0.01 0.00 4 6 -0.04 -0.04 -0.01 0.04 0.00 -0.03 0.11 0.07 -0.04 5 6 0.02 0.10 -0.01 0.00 -0.01 0.01 -0.05 0.05 0.03 6 6 0.01 -0.02 0.00 0.01 -0.10 0.06 -0.05 0.08 -0.06 7 6 0.02 0.00 0.01 -0.02 0.05 -0.07 -0.06 0.03 0.02 8 6 0.02 -0.02 0.01 0.00 0.00 -0.02 -0.02 0.03 -0.03 9 6 -0.01 -0.03 -0.01 0.01 -0.06 0.01 -0.02 0.04 0.00 10 6 -0.01 -0.04 0.00 0.01 0.00 -0.01 -0.02 0.03 0.00 11 6 0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 0.00 -0.02 12 6 0.01 0.01 0.02 -0.05 -0.01 -0.04 0.01 -0.04 -0.03 13 6 -0.04 -0.02 0.02 0.03 -0.01 0.00 0.00 0.00 -0.04 14 6 -0.03 0.00 0.03 0.01 0.00 -0.02 0.03 -0.04 -0.03 15 8 -0.01 0.03 -0.02 0.01 -0.06 0.02 0.04 -0.03 0.03 16 1 0.00 0.00 -0.02 -0.01 -0.01 -0.05 -0.05 -0.02 -0.06 17 1 0.03 0.18 -0.02 0.04 -0.09 0.02 -0.06 0.03 0.02 18 1 -0.03 -0.02 0.07 -0.01 0.02 -0.19 -0.06 0.03 0.04 19 1 0.05 -0.04 0.01 -0.07 0.15 -0.06 -0.07 0.00 0.03 20 1 0.01 -0.02 0.01 0.00 -0.03 -0.03 -0.01 0.04 -0.03 21 6 0.03 0.01 0.00 -0.05 0.00 -0.03 -0.02 -0.09 0.02 22 1 0.03 0.00 0.00 -0.11 0.01 0.02 0.00 -0.04 -0.02 23 1 0.02 0.05 0.04 -0.09 -0.05 -0.11 0.01 -0.06 -0.04 24 1 -0.06 0.01 0.03 0.04 -0.05 0.00 -0.01 0.02 -0.03 25 1 -0.08 -0.05 0.01 0.04 0.01 0.03 0.02 0.01 -0.08 26 1 -0.05 0.03 0.02 0.04 -0.03 0.00 0.05 -0.06 0.00 27 1 -0.04 -0.02 0.03 0.02 0.05 -0.01 0.07 -0.01 -0.05 28 6 0.01 0.03 0.01 -0.10 0.03 0.11 -0.02 -0.07 0.10 29 1 -0.01 0.03 0.01 -0.24 0.10 0.10 0.04 -0.26 0.16 30 1 0.03 0.05 0.01 -0.03 0.07 0.26 -0.05 -0.06 -0.04 31 1 0.00 0.04 0.01 -0.06 0.00 0.07 0.00 0.05 0.25 32 6 0.02 -0.03 0.00 -0.03 0.04 -0.01 0.04 -0.09 0.02 33 1 0.07 0.06 -0.01 -0.11 -0.10 0.02 0.17 0.13 0.04 34 1 0.08 -0.13 0.05 -0.13 0.18 -0.06 0.19 -0.32 0.06 35 1 -0.10 -0.06 -0.03 0.15 0.07 0.01 -0.21 -0.14 -0.03 36 6 0.01 -0.01 -0.01 0.18 0.11 -0.03 0.02 0.01 0.00 37 1 0.02 -0.06 0.02 0.02 -0.19 0.08 -0.06 0.19 -0.10 38 1 0.03 0.01 0.03 0.03 -0.03 0.15 -0.07 -0.01 -0.17 39 1 0.05 -0.04 0.00 0.34 0.06 -0.19 -0.05 0.06 -0.01 40 1 0.01 0.03 -0.01 0.24 0.30 0.09 0.04 -0.07 0.03 41 1 -0.10 -0.05 -0.05 -0.05 0.07 -0.02 0.25 0.09 0.06 42 1 -0.05 -0.08 0.05 0.07 -0.12 -0.02 0.15 0.13 -0.19 43 16 0.00 -0.02 0.00 0.00 0.03 0.02 0.00 0.03 -0.01 44 16 -0.01 0.01 0.00 0.00 -0.02 0.01 0.02 -0.01 0.01 45 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 46 6 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.02 0.00 0.01 47 1 -0.02 0.00 -0.01 0.01 0.01 0.01 0.02 0.01 0.01 48 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 49 1 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 50 1 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.03 0.00 0.01 51 1 -0.37 0.31 -0.10 -0.18 0.06 -0.11 -0.16 -0.06 -0.12 52 1 0.51 0.25 0.00 0.06 0.06 -0.05 0.11 -0.03 0.13 53 1 0.00 -0.47 0.10 -0.10 -0.12 0.06 -0.05 -0.31 0.09 25 26 27 A A A Frequencies -- 377.3781 389.1878 410.8498 Red. masses -- 2.4332 5.2238 2.5977 Frc consts -- 0.2042 0.4662 0.2584 IR Inten -- 2.4716 5.4647 0.2202 Dip. str. -- 26.1285 56.0162 2.1379 Rot. str. -- -2.7236 -8.8237 0.1253 E-M angle -- 107.7686 114.5944 88.5394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 0.03 0.01 0.01 -0.02 0.01 -0.02 2 6 -0.03 0.03 -0.05 -0.04 -0.01 0.01 0.01 0.01 0.00 3 6 -0.03 0.08 0.05 0.04 0.03 -0.02 -0.04 0.00 0.04 4 6 0.05 0.01 -0.04 -0.04 -0.01 0.01 -0.07 -0.04 0.03 5 6 -0.04 0.05 0.05 0.06 0.06 -0.05 -0.07 -0.03 0.09 6 6 0.01 -0.05 -0.01 -0.06 -0.01 0.00 0.05 -0.05 0.06 7 6 -0.10 -0.02 -0.05 0.08 -0.09 0.00 -0.10 0.08 0.02 8 6 -0.04 -0.08 -0.01 0.04 -0.04 -0.03 -0.04 0.03 0.02 9 6 -0.01 -0.06 -0.05 -0.02 -0.06 0.13 0.03 0.00 0.01 10 6 -0.03 -0.08 -0.01 -0.04 -0.10 0.08 0.01 0.04 0.01 11 6 -0.03 -0.01 0.00 0.02 0.04 -0.12 -0.02 0.00 0.01 12 6 -0.01 0.04 0.02 0.06 -0.02 -0.15 0.03 -0.02 0.01 13 6 -0.03 -0.08 0.05 -0.04 -0.15 -0.05 0.00 0.03 -0.03 14 6 -0.03 0.03 0.06 0.07 -0.06 -0.04 0.02 -0.03 -0.03 15 8 0.01 0.00 -0.06 0.12 0.10 0.12 0.01 0.00 0.01 16 1 -0.02 0.06 -0.10 -0.05 -0.04 0.03 0.04 0.05 0.02 17 1 0.02 0.06 0.05 0.07 0.15 -0.06 -0.07 -0.09 0.10 18 1 -0.13 -0.08 -0.17 0.02 -0.08 0.14 -0.06 0.04 -0.15 19 1 -0.18 0.07 -0.04 0.14 -0.20 0.00 -0.20 0.20 0.03 20 1 -0.06 -0.11 -0.01 0.14 -0.06 -0.05 -0.03 0.02 0.02 21 6 0.08 0.11 -0.04 -0.12 0.08 0.02 -0.07 -0.07 0.02 22 1 0.01 0.05 -0.02 0.07 -0.03 -0.16 0.07 -0.04 -0.03 23 1 0.00 0.07 0.05 0.08 -0.02 -0.12 0.06 -0.02 0.07 24 1 -0.01 -0.15 0.06 -0.07 -0.08 -0.04 -0.01 0.10 -0.03 25 1 -0.01 -0.05 0.14 -0.06 -0.17 -0.10 -0.02 0.01 -0.10 26 1 -0.04 0.05 0.10 0.10 -0.09 0.18 0.02 -0.03 -0.05 27 1 -0.03 0.06 0.06 0.20 0.10 -0.09 0.03 -0.05 -0.04 28 6 0.02 -0.04 -0.01 0.02 0.05 -0.03 0.03 -0.02 -0.14 29 1 0.12 -0.13 0.01 0.02 0.08 -0.04 0.14 0.04 -0.17 30 1 -0.04 -0.09 -0.11 0.04 0.09 -0.04 -0.03 -0.10 -0.16 31 1 0.05 0.02 0.06 -0.05 0.03 -0.05 0.04 -0.08 -0.20 32 6 0.06 -0.06 0.03 -0.01 0.01 0.02 0.16 0.05 -0.06 33 1 0.15 0.02 0.15 -0.02 0.01 -0.02 0.24 0.12 0.06 34 1 0.17 -0.20 0.03 -0.02 0.00 0.06 0.22 0.01 -0.23 35 1 0.00 -0.14 -0.08 -0.05 0.00 0.02 0.23 0.08 -0.03 36 6 0.03 0.02 0.05 -0.06 -0.03 0.00 -0.02 -0.01 0.04 37 1 0.05 -0.16 0.04 -0.15 0.08 -0.04 0.06 -0.16 0.10 38 1 0.04 0.04 0.10 0.01 -0.08 -0.11 0.05 0.04 0.18 39 1 0.04 0.01 0.08 -0.09 -0.03 0.07 0.03 -0.04 0.05 40 1 0.05 -0.01 0.08 -0.08 -0.06 -0.05 -0.03 0.03 0.04 41 1 0.11 0.00 -0.01 0.01 -0.01 0.04 -0.14 -0.08 -0.05 42 1 0.08 0.00 -0.11 -0.03 0.02 -0.04 -0.09 -0.07 0.12 43 16 0.00 0.03 0.02 -0.02 0.18 0.06 0.01 0.06 0.01 44 16 0.02 -0.01 -0.02 -0.04 -0.10 -0.04 -0.01 -0.04 -0.03 45 6 0.02 0.00 0.00 0.02 0.01 -0.01 0.03 0.01 0.00 46 6 0.02 -0.01 0.01 0.02 -0.04 0.01 0.02 -0.01 0.01 47 1 0.02 0.01 0.00 0.07 0.00 0.01 0.06 0.01 0.01 48 1 -0.01 -0.01 -0.01 -0.09 -0.06 -0.03 -0.01 -0.02 0.00 49 1 0.01 0.00 0.01 -0.01 0.00 0.06 0.00 0.02 0.02 50 1 0.01 -0.01 0.00 0.00 -0.07 0.00 0.02 -0.01 0.00 51 1 0.26 0.12 0.23 -0.16 0.16 0.07 -0.19 -0.06 -0.14 52 1 -0.05 0.05 -0.17 -0.15 0.08 -0.20 0.04 -0.02 0.10 53 1 0.16 0.37 -0.20 -0.19 0.21 0.11 -0.12 -0.26 0.11 28 29 30 A A A Frequencies -- 421.2892 429.4299 449.4910 Red. masses -- 2.3879 5.5148 2.8163 Frc consts -- 0.2497 0.5992 0.3352 IR Inten -- 0.1393 8.4720 3.4796 Dip. str. -- 1.3194 78.7046 30.8823 Rot. str. -- -0.0380 0.0489 -2.2489 E-M angle -- 90.8249 89.9344 95.9987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.04 0.04 -0.06 0.01 0.01 -0.02 0.00 2 6 -0.04 -0.08 0.12 0.07 -0.02 0.05 0.15 0.03 0.05 3 6 0.00 -0.06 0.02 0.01 -0.08 -0.04 -0.09 -0.13 -0.03 4 6 0.06 0.09 0.07 0.05 0.03 0.03 0.02 -0.05 0.07 5 6 0.02 0.09 0.01 0.02 0.05 -0.04 -0.09 0.11 -0.02 6 6 -0.06 -0.03 -0.04 0.04 0.05 -0.04 0.10 0.12 0.01 7 6 0.01 0.04 0.01 0.03 0.09 0.02 -0.11 -0.03 -0.01 8 6 0.02 0.01 -0.01 -0.02 0.03 0.11 -0.02 -0.06 -0.04 9 6 -0.04 -0.04 -0.03 -0.02 0.02 -0.09 0.04 0.04 0.05 10 6 -0.02 -0.04 -0.01 -0.01 0.00 -0.02 0.02 -0.05 0.01 11 6 0.01 0.00 -0.02 -0.02 0.00 0.16 -0.01 -0.03 -0.04 12 6 -0.01 0.00 -0.02 0.06 -0.05 0.17 0.01 0.02 -0.03 13 6 -0.01 -0.05 0.03 0.00 -0.01 0.02 -0.04 -0.02 -0.01 14 6 -0.01 0.00 0.02 0.01 -0.08 0.07 -0.01 0.02 0.00 15 8 0.00 0.00 -0.03 -0.12 -0.04 -0.11 -0.06 0.01 0.04 16 1 -0.05 -0.11 0.18 0.06 -0.04 0.07 0.15 0.03 0.03 17 1 0.02 0.12 0.00 -0.03 0.09 -0.04 -0.10 0.29 -0.04 18 1 -0.03 0.02 0.04 0.01 0.06 -0.03 -0.19 -0.06 0.03 19 1 0.02 0.02 0.01 0.08 0.17 0.02 -0.10 -0.08 -0.01 20 1 0.04 0.02 -0.01 -0.09 0.04 0.13 0.00 -0.09 -0.04 21 6 0.04 0.01 -0.01 0.10 -0.03 0.03 -0.04 0.02 -0.04 22 1 -0.03 0.01 -0.01 0.17 -0.10 0.07 0.01 0.03 -0.05 23 1 -0.02 0.01 -0.05 0.14 -0.03 0.31 0.01 0.04 -0.02 24 1 0.01 -0.13 0.04 -0.02 -0.01 0.04 -0.07 0.06 -0.01 25 1 0.03 -0.02 0.08 0.02 -0.01 -0.02 -0.11 -0.07 -0.04 26 1 -0.01 0.00 0.06 -0.03 -0.04 0.00 -0.01 0.02 0.05 27 1 0.00 0.04 0.03 -0.01 -0.18 0.06 0.02 0.04 -0.01 28 6 -0.07 -0.03 -0.10 -0.01 0.01 0.06 0.02 -0.03 0.01 29 1 0.00 0.10 -0.16 -0.09 0.02 0.06 0.01 -0.03 0.01 30 1 -0.04 0.03 -0.13 0.04 0.05 0.11 -0.01 -0.09 0.06 31 1 -0.22 -0.10 -0.19 -0.01 0.01 0.06 0.11 -0.05 -0.02 32 6 0.09 0.09 -0.03 -0.08 0.00 0.01 -0.01 0.00 -0.01 33 1 0.12 0.16 -0.05 -0.16 -0.04 -0.13 -0.01 0.03 -0.08 34 1 0.10 0.15 -0.28 -0.15 0.08 0.07 -0.02 0.01 0.00 35 1 0.17 0.23 0.16 -0.10 0.05 0.08 -0.05 0.03 0.04 36 6 0.01 0.03 0.01 0.04 0.00 -0.06 0.07 -0.04 -0.06 37 1 0.00 0.20 -0.12 0.10 0.13 -0.07 0.04 0.27 -0.04 38 1 -0.13 -0.19 -0.23 -0.05 -0.02 -0.11 0.07 0.01 -0.14 39 1 -0.03 0.08 -0.07 0.03 0.03 -0.15 0.22 -0.04 -0.34 40 1 0.02 0.03 0.03 0.05 0.03 -0.03 0.15 0.20 0.09 41 1 0.18 0.17 0.22 0.02 0.06 0.03 -0.18 -0.08 -0.07 42 1 0.10 0.16 -0.11 0.04 0.04 0.06 -0.05 -0.10 0.31 43 16 -0.01 -0.02 0.00 0.02 0.17 0.02 -0.01 0.00 0.00 44 16 0.00 0.01 0.02 -0.09 -0.11 -0.14 0.03 0.01 0.01 45 6 -0.01 0.01 0.01 0.06 -0.01 -0.03 -0.01 0.02 0.02 46 6 0.00 0.01 0.00 -0.03 -0.03 -0.03 0.03 0.01 0.02 47 1 -0.03 0.02 0.01 0.18 -0.08 -0.03 -0.04 0.05 0.03 48 1 0.01 0.02 -0.01 -0.08 -0.10 0.04 0.01 0.03 -0.03 49 1 0.00 0.00 -0.01 -0.08 0.05 0.08 0.03 0.01 -0.02 50 1 0.01 0.01 0.01 -0.08 -0.05 -0.04 0.06 0.02 0.03 51 1 0.02 0.07 0.05 0.20 -0.07 0.10 0.01 0.02 0.02 52 1 0.09 0.04 -0.03 0.09 -0.05 0.14 -0.13 -0.02 -0.15 53 1 0.07 -0.01 -0.06 0.19 -0.03 -0.11 -0.06 0.17 -0.01 31 32 33 A A A Frequencies -- 469.6399 483.9279 497.9530 Red. masses -- 3.5064 2.8393 3.5675 Frc consts -- 0.4557 0.3918 0.5212 IR Inten -- 1.1165 2.4116 2.3817 Dip. str. -- 9.4844 19.8807 19.0812 Rot. str. -- 7.5358 -21.3568 7.0975 E-M angle -- 31.3234 168.2005 49.5243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.04 -0.02 -0.06 -0.06 0.01 0.03 2 6 0.00 0.01 0.00 0.02 0.04 -0.03 -0.07 -0.01 0.00 3 6 -0.02 0.00 0.02 0.04 0.03 0.02 -0.02 0.05 0.02 4 6 0.01 0.00 0.01 -0.01 0.03 -0.01 0.02 -0.02 0.00 5 6 -0.01 0.02 0.00 0.02 -0.07 0.08 0.03 0.06 -0.08 6 6 0.01 0.03 0.00 0.06 0.05 -0.04 -0.05 0.00 0.00 7 6 -0.01 -0.03 -0.01 0.04 0.09 0.04 0.04 -0.13 -0.06 8 6 0.03 -0.05 0.01 0.13 -0.03 0.11 0.02 -0.11 0.02 9 6 0.02 0.00 0.04 0.04 -0.06 0.04 0.03 0.00 0.08 10 6 0.05 -0.03 0.00 0.10 -0.10 0.03 0.12 -0.01 -0.05 11 6 0.04 0.05 0.04 0.06 0.00 -0.02 0.00 -0.03 0.13 12 6 -0.03 0.02 0.02 0.01 0.04 -0.03 -0.03 0.04 0.17 13 6 0.03 0.01 -0.01 0.00 -0.04 -0.01 0.08 0.11 -0.04 14 6 0.01 0.03 -0.03 0.00 0.04 -0.02 0.01 0.08 -0.05 15 8 -0.02 0.01 0.03 -0.11 0.04 -0.01 0.01 0.02 0.08 16 1 0.00 0.03 -0.02 0.05 0.08 -0.01 -0.07 0.00 -0.05 17 1 0.01 0.03 0.00 -0.01 -0.23 0.10 0.12 0.10 -0.09 18 1 -0.04 -0.05 -0.02 0.05 -0.01 -0.27 -0.06 -0.13 0.09 19 1 -0.01 -0.02 -0.01 -0.06 0.39 0.05 0.14 -0.23 -0.07 20 1 0.01 -0.06 0.01 0.20 -0.03 0.10 -0.10 -0.14 0.04 21 6 -0.02 -0.01 -0.04 0.00 0.01 -0.04 -0.02 -0.05 -0.14 22 1 -0.08 0.02 0.09 -0.02 0.05 -0.01 -0.07 0.06 0.20 23 1 -0.07 -0.03 -0.04 -0.01 0.03 -0.07 -0.05 -0.04 0.14 24 1 0.03 0.03 -0.02 -0.02 0.05 -0.02 0.08 0.17 -0.06 25 1 0.00 -0.01 0.02 -0.11 -0.11 0.00 -0.03 0.05 -0.02 26 1 0.01 0.03 -0.06 -0.01 0.06 0.00 -0.04 0.13 -0.26 27 1 -0.01 0.02 -0.02 -0.01 0.05 -0.01 -0.11 -0.12 -0.02 28 6 -0.04 -0.03 -0.01 -0.08 -0.05 0.04 -0.05 -0.03 -0.03 29 1 -0.02 -0.04 -0.01 -0.17 -0.13 0.08 0.02 0.00 -0.05 30 1 -0.05 -0.06 -0.01 -0.05 -0.03 0.09 -0.07 -0.05 -0.07 31 1 -0.01 -0.03 0.00 -0.01 0.00 0.11 -0.08 -0.05 -0.06 32 6 0.03 0.00 -0.02 0.00 -0.05 -0.11 0.03 0.01 0.03 33 1 0.07 0.04 0.03 0.04 -0.01 -0.05 0.09 0.07 0.11 34 1 0.07 -0.04 -0.08 0.03 -0.08 -0.16 0.09 -0.03 -0.05 35 1 0.03 0.00 -0.02 0.00 -0.05 -0.11 0.04 0.01 0.03 36 6 0.01 0.00 0.02 -0.04 0.01 0.03 0.02 0.01 0.04 37 1 -0.04 0.11 -0.03 -0.04 0.24 -0.11 -0.15 0.13 -0.04 38 1 0.03 -0.03 -0.08 0.13 -0.08 -0.23 0.00 -0.08 -0.12 39 1 0.03 0.00 0.00 -0.14 0.03 0.18 0.06 -0.01 0.03 40 1 0.02 0.02 0.04 -0.09 -0.13 -0.06 0.05 0.03 0.09 41 1 -0.01 -0.02 -0.01 -0.03 -0.01 -0.05 0.07 0.00 0.05 42 1 0.00 -0.02 0.02 -0.03 0.02 0.05 0.05 -0.02 -0.09 43 16 0.09 0.03 0.05 -0.03 -0.01 0.00 -0.03 0.01 -0.01 44 16 -0.07 0.10 0.06 -0.02 -0.02 -0.01 -0.01 -0.05 -0.06 45 6 0.08 -0.17 -0.15 -0.03 0.03 0.02 -0.03 0.04 0.04 46 6 -0.14 -0.11 -0.16 0.00 0.02 0.02 0.02 0.03 0.03 47 1 0.27 -0.40 -0.22 -0.08 0.07 0.03 -0.08 0.10 0.06 48 1 -0.04 -0.23 0.17 0.01 0.05 -0.04 0.00 0.06 -0.04 49 1 -0.10 -0.20 0.15 0.00 0.03 -0.03 -0.01 0.09 -0.05 50 1 -0.39 -0.21 -0.25 0.04 0.04 0.04 0.10 0.07 0.07 51 1 -0.04 -0.01 -0.08 -0.06 0.06 -0.04 -0.06 -0.09 -0.26 52 1 -0.05 -0.02 -0.10 0.01 0.01 -0.18 -0.09 -0.08 -0.20 53 1 -0.07 0.03 0.03 -0.06 0.05 0.05 -0.12 0.00 0.02 34 35 36 A A A Frequencies -- 517.7793 545.7415 571.5761 Red. masses -- 3.2621 3.1356 3.2286 Frc consts -- 0.5153 0.5502 0.6215 IR Inten -- 0.4899 11.6648 2.5656 Dip. str. -- 3.7746 85.2701 17.9067 Rot. str. -- 6.8483 -12.7895 10.9559 E-M angle -- 40.0715 115.1077 57.4158 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.07 0.11 -0.08 -0.10 0.05 -0.03 0.00 2 6 -0.02 -0.07 -0.01 0.00 -0.04 0.06 0.00 -0.08 0.00 3 6 -0.03 -0.04 -0.05 0.13 0.04 -0.02 0.04 0.04 0.00 4 6 0.00 0.01 -0.07 -0.03 0.02 0.05 -0.01 0.04 -0.05 5 6 -0.09 -0.02 0.03 0.03 0.07 0.14 -0.02 0.02 0.08 6 6 -0.06 -0.09 -0.05 -0.05 0.01 0.04 0.01 -0.11 -0.05 7 6 -0.09 0.08 0.05 -0.09 -0.02 0.01 -0.08 -0.07 -0.01 8 6 0.00 -0.03 0.10 -0.08 -0.05 -0.03 0.04 -0.05 -0.11 9 6 -0.02 -0.09 0.05 -0.02 0.04 0.02 0.05 -0.01 0.01 10 6 0.04 -0.04 0.00 -0.03 -0.01 -0.06 0.11 0.06 0.04 11 6 -0.03 0.01 0.02 -0.06 -0.02 0.04 0.04 -0.09 -0.08 12 6 -0.01 0.07 -0.01 -0.02 0.03 0.05 0.02 -0.09 -0.02 13 6 0.05 -0.02 -0.05 0.00 -0.01 -0.03 0.02 0.16 0.09 14 6 0.03 0.09 -0.09 0.00 0.04 -0.02 -0.03 -0.10 0.11 15 8 -0.04 0.04 0.02 0.09 -0.01 0.06 -0.10 0.01 -0.03 16 1 -0.03 -0.10 0.02 -0.03 -0.12 0.18 0.02 -0.05 0.07 17 1 -0.19 -0.01 0.03 -0.02 0.12 0.13 -0.02 0.01 0.08 18 1 -0.10 -0.01 -0.19 -0.07 -0.05 -0.13 -0.09 -0.07 -0.01 19 1 -0.16 0.31 0.06 -0.28 0.06 0.02 -0.21 -0.15 -0.01 20 1 0.04 -0.02 0.10 -0.13 -0.04 -0.02 0.07 -0.09 -0.12 21 6 0.01 -0.03 -0.03 0.01 -0.03 -0.09 -0.01 0.04 0.03 22 1 -0.02 0.10 -0.01 -0.01 0.04 0.03 0.04 -0.09 -0.04 23 1 0.00 0.00 0.02 -0.01 0.00 0.09 0.01 0.02 -0.05 24 1 0.09 -0.09 -0.07 0.02 -0.11 -0.02 -0.09 0.47 0.10 25 1 0.04 -0.01 0.07 0.04 0.02 0.06 -0.15 0.01 -0.20 26 1 0.03 0.10 -0.07 0.00 0.04 -0.01 -0.05 -0.08 -0.13 27 1 0.03 0.09 -0.08 0.01 0.02 -0.03 -0.18 -0.19 0.20 28 6 0.16 0.10 -0.01 0.04 0.06 0.05 0.04 0.03 0.01 29 1 0.25 0.16 -0.04 -0.19 0.02 0.10 0.00 0.05 0.01 30 1 0.14 0.09 -0.08 0.20 0.24 0.15 0.09 0.10 0.01 31 1 0.07 0.05 -0.07 -0.02 0.11 0.12 -0.04 0.03 0.01 32 6 -0.02 0.02 0.15 -0.03 -0.05 -0.18 0.00 -0.01 0.00 33 1 -0.09 -0.03 0.02 -0.11 -0.08 -0.35 -0.03 -0.02 -0.06 34 1 -0.08 0.05 0.32 -0.11 0.03 -0.09 -0.03 0.01 0.04 35 1 -0.10 -0.01 0.12 -0.08 0.00 -0.11 -0.04 0.00 0.02 36 6 -0.02 0.00 -0.10 -0.01 0.00 -0.01 -0.02 0.04 -0.02 37 1 -0.14 0.05 -0.10 -0.03 0.01 0.04 -0.07 0.05 -0.11 38 1 0.01 -0.19 -0.19 -0.12 0.01 0.05 0.02 -0.21 -0.19 39 1 0.02 0.00 -0.18 -0.15 0.02 0.20 -0.07 0.04 0.07 40 1 0.01 0.05 -0.06 -0.13 -0.13 -0.20 -0.06 -0.03 -0.09 41 1 0.09 0.08 0.04 -0.06 0.04 0.06 0.06 0.09 0.04 42 1 0.03 0.08 -0.20 -0.04 0.02 0.07 0.01 0.07 -0.14 43 16 0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 0.05 0.00 44 16 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.02 45 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.02 -0.02 -0.01 48 1 0.02 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.03 0.00 49 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.03 0.00 50 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 51 1 -0.03 -0.03 -0.09 0.04 -0.05 -0.08 -0.03 0.04 -0.01 52 1 0.02 -0.03 -0.04 -0.02 -0.05 -0.08 -0.05 0.02 -0.05 53 1 -0.02 -0.06 0.03 0.02 0.00 -0.11 -0.06 0.10 0.12 37 38 39 A A A Frequencies -- 583.7771 621.0159 645.1546 Red. masses -- 4.1995 2.8960 3.5746 Frc consts -- 0.8432 0.6580 0.8766 IR Inten -- 2.8475 3.3742 6.5610 Dip. str. -- 19.4589 21.6755 40.5709 Rot. str. -- -5.4534 -11.3159 11.9581 E-M angle -- 123.8758 107.1716 42.7102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.02 -0.04 0.02 0.00 -0.12 0.09 2 6 0.03 -0.01 0.03 -0.07 -0.01 0.00 0.10 -0.06 -0.04 3 6 0.03 0.06 0.01 0.01 -0.03 -0.02 0.11 0.18 -0.07 4 6 0.03 0.02 0.05 -0.02 -0.01 -0.02 -0.01 -0.03 -0.12 5 6 0.03 0.06 -0.02 0.00 0.02 0.02 0.04 0.03 0.01 6 6 0.07 -0.08 -0.05 -0.11 0.14 0.04 0.10 0.04 0.00 7 6 -0.02 -0.12 -0.06 0.00 -0.04 0.02 -0.02 0.00 0.02 8 6 -0.09 -0.07 0.06 0.10 -0.14 0.10 -0.08 -0.01 0.01 9 6 -0.01 -0.07 -0.04 0.01 0.15 -0.13 0.05 0.08 0.03 10 6 -0.04 0.04 0.11 0.06 -0.04 0.06 -0.01 -0.01 -0.01 11 6 -0.09 0.03 0.04 0.04 -0.03 -0.03 -0.12 -0.03 -0.01 12 6 0.01 0.05 -0.02 0.00 0.02 -0.04 -0.02 0.01 -0.02 13 6 0.07 0.03 -0.08 0.02 0.02 0.00 -0.02 -0.04 -0.01 14 6 0.08 0.10 -0.17 0.01 0.03 -0.04 -0.01 0.01 -0.01 15 8 -0.11 0.01 -0.09 0.05 -0.08 -0.08 -0.03 -0.01 0.03 16 1 0.06 0.04 0.05 -0.14 -0.12 0.01 0.14 -0.01 -0.05 17 1 0.11 0.14 -0.03 -0.03 0.07 0.02 -0.02 -0.17 0.04 18 1 -0.07 -0.12 0.02 -0.10 -0.18 -0.23 -0.01 0.01 0.03 19 1 0.02 -0.16 -0.06 -0.08 0.21 0.02 -0.03 0.01 0.02 20 1 -0.12 -0.17 0.05 0.16 -0.15 0.09 -0.08 0.00 0.02 21 6 -0.09 0.05 0.28 -0.02 0.02 0.07 0.00 -0.01 -0.03 22 1 0.01 0.08 -0.04 -0.01 0.03 -0.03 0.09 0.01 -0.17 23 1 0.04 -0.08 0.07 -0.01 0.00 -0.06 0.08 0.05 0.15 24 1 0.15 -0.02 -0.14 -0.02 0.22 -0.04 -0.01 -0.05 -0.02 25 1 0.10 0.06 0.00 -0.13 -0.09 -0.09 -0.03 -0.04 0.02 26 1 0.10 0.08 -0.13 0.00 0.04 -0.08 0.03 -0.03 0.11 27 1 0.11 0.10 -0.19 -0.02 0.01 -0.02 0.07 0.10 -0.04 28 6 -0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.14 -0.10 -0.02 29 1 -0.09 -0.03 0.03 0.01 0.04 -0.03 -0.12 0.02 -0.07 30 1 0.02 0.04 0.04 0.01 0.04 -0.03 -0.08 0.01 -0.06 31 1 -0.02 0.02 0.04 -0.09 -0.03 -0.03 -0.33 -0.16 -0.09 32 6 0.00 -0.02 -0.07 0.01 0.02 0.04 0.02 0.04 0.18 33 1 0.01 0.00 -0.08 -0.01 0.02 -0.01 0.03 0.10 0.11 34 1 0.00 -0.03 -0.09 -0.01 0.05 0.02 0.02 0.10 0.04 35 1 -0.02 -0.01 -0.06 0.01 0.06 0.10 0.05 0.15 0.34 36 6 0.03 0.02 0.05 0.01 -0.02 -0.04 0.00 0.02 -0.09 37 1 0.12 0.04 -0.09 0.03 -0.21 0.16 0.02 0.03 0.00 38 1 0.07 -0.15 -0.14 -0.28 0.34 0.37 0.03 0.02 -0.01 39 1 -0.03 0.03 0.12 0.02 -0.02 -0.07 -0.12 -0.02 0.26 40 1 0.00 -0.04 0.01 0.00 0.01 -0.05 -0.10 -0.20 -0.27 41 1 0.02 0.02 0.05 0.01 0.02 0.03 -0.11 -0.01 -0.16 42 1 0.03 0.01 0.05 0.01 -0.01 -0.09 -0.05 -0.05 0.01 43 16 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 44 16 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 45 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 -0.01 46 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 47 1 0.00 0.01 0.01 -0.03 0.01 0.00 0.05 -0.02 -0.01 48 1 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 49 1 0.01 0.01 0.00 0.00 -0.01 -0.02 0.02 -0.01 0.03 50 1 0.03 0.00 0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 51 1 -0.07 0.01 0.24 -0.05 0.04 0.07 0.01 -0.02 -0.03 52 1 -0.10 0.04 0.37 -0.03 0.02 -0.01 0.00 -0.01 -0.02 53 1 -0.07 0.00 0.26 -0.06 0.06 0.14 0.01 -0.01 -0.04 40 41 42 A A A Frequencies -- 668.9177 675.6313 690.9812 Red. masses -- 3.4770 5.3304 3.7074 Frc consts -- 0.9166 1.4336 1.0429 IR Inten -- 5.1036 3.9895 2.3965 Dip. str. -- 30.4377 23.5567 13.8360 Rot. str. -- 9.8535 12.0499 -6.7320 E-M angle -- 53.1232 44.5646 104.4652 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.03 -0.01 0.02 0.00 -0.01 0.01 0.00 2 6 0.08 -0.02 -0.09 -0.01 0.00 0.03 0.00 0.00 0.02 3 6 0.01 -0.07 0.07 0.00 0.04 -0.03 0.00 0.03 -0.02 4 6 -0.06 0.06 -0.12 0.02 -0.02 0.03 0.01 -0.01 0.02 5 6 0.02 0.03 0.13 -0.01 -0.01 -0.03 -0.01 0.00 -0.01 6 6 0.04 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.01 7 6 -0.03 -0.04 -0.02 0.00 0.01 0.01 -0.01 0.01 0.01 8 6 0.04 0.02 -0.13 -0.01 0.00 0.02 -0.01 0.00 0.01 9 6 -0.01 0.05 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.07 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 6 0.21 0.11 0.08 -0.07 -0.06 -0.04 -0.02 0.01 0.00 12 6 0.04 0.03 0.10 -0.01 0.00 -0.02 0.00 -0.01 -0.01 13 6 -0.03 -0.06 -0.04 0.00 0.02 0.00 0.00 0.01 0.01 14 6 0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 15 8 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.04 0.06 0.12 -0.03 -0.03 -0.03 -0.04 -0.01 -0.01 18 1 -0.01 -0.03 -0.02 0.00 0.01 0.00 0.01 0.01 -0.02 19 1 -0.21 -0.15 -0.01 0.04 0.04 0.00 0.00 0.03 0.01 20 1 -0.03 -0.01 -0.12 0.01 0.01 0.02 -0.01 0.01 0.01 21 6 -0.03 0.02 0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 22 1 -0.23 0.03 0.47 0.06 0.00 -0.13 0.03 -0.02 -0.04 23 1 -0.18 -0.12 -0.28 0.04 0.04 0.07 0.02 0.02 0.03 24 1 0.02 -0.20 -0.04 0.00 0.02 -0.01 0.00 0.00 0.01 25 1 0.08 0.02 0.06 -0.01 0.01 -0.01 0.01 0.01 0.00 26 1 -0.05 0.10 -0.01 0.01 -0.03 0.02 0.01 -0.02 0.01 27 1 0.03 -0.11 -0.08 0.01 0.04 0.00 0.00 0.01 0.01 28 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 30 1 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 31 1 -0.09 -0.05 -0.03 0.01 0.01 0.00 0.01 0.00 0.00 32 6 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.04 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 36 6 -0.06 0.05 -0.03 0.02 -0.02 0.00 0.01 -0.01 -0.01 37 1 0.00 -0.10 0.01 0.01 0.04 -0.01 0.01 0.03 -0.01 38 1 0.03 0.07 0.06 0.00 -0.03 -0.03 0.00 -0.03 -0.03 39 1 -0.03 0.06 -0.09 0.00 -0.02 0.04 -0.01 -0.01 0.03 40 1 -0.06 0.09 -0.02 0.01 -0.05 -0.02 0.00 -0.04 -0.03 41 1 -0.06 0.03 -0.15 0.00 -0.01 0.03 0.00 0.00 0.02 42 1 -0.09 0.08 -0.06 0.02 -0.03 0.03 0.01 -0.02 0.03 43 16 0.02 -0.01 -0.01 0.09 0.03 0.01 0.17 0.04 -0.01 44 16 0.00 -0.04 -0.03 0.16 -0.13 0.03 -0.04 0.04 -0.02 45 6 -0.08 0.00 0.02 -0.18 0.07 0.03 -0.34 -0.07 0.06 46 6 -0.08 0.04 -0.02 -0.36 0.22 -0.12 0.06 -0.14 0.02 47 1 -0.11 0.02 0.02 0.09 -0.25 -0.07 -0.38 0.13 0.16 48 1 0.01 0.07 0.04 -0.20 0.10 0.54 -0.32 -0.08 -0.29 49 1 -0.08 0.04 -0.09 -0.31 0.12 -0.14 0.08 -0.18 -0.49 50 1 -0.02 0.08 0.01 -0.24 0.14 -0.15 0.33 0.06 0.18 51 1 -0.03 0.05 0.11 0.01 -0.01 -0.02 0.01 -0.01 -0.01 52 1 -0.01 0.03 0.07 0.00 0.00 0.01 0.00 0.00 0.01 53 1 -0.01 0.01 0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.02 43 44 45 A A A Frequencies -- 693.3306 741.7745 767.4765 Red. masses -- 3.6077 3.1760 1.9043 Frc consts -- 1.0218 1.0296 0.6609 IR Inten -- 7.4223 3.5824 19.1166 Dip. str. -- 42.7074 19.2666 99.3694 Rot. str. -- 13.1251 -16.8181 91.3260 E-M angle -- 72.2323 126.2899 51.2624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.01 0.03 -0.06 0.02 -0.03 0.05 -0.01 2 6 -0.03 0.00 0.13 0.03 -0.12 0.01 0.04 -0.05 0.02 3 6 0.03 0.20 -0.17 -0.09 0.12 0.02 -0.01 0.03 0.00 4 6 0.09 -0.10 0.13 -0.01 -0.05 -0.03 0.01 0.00 0.02 5 6 -0.11 -0.06 -0.03 -0.09 0.00 -0.13 -0.01 0.01 0.00 6 6 -0.01 0.01 0.05 0.03 -0.02 -0.01 0.02 -0.08 -0.01 7 6 -0.09 0.01 0.01 -0.05 0.05 -0.01 0.02 -0.07 0.00 8 6 0.04 0.03 -0.06 -0.02 0.03 0.02 0.09 -0.07 0.04 9 6 -0.01 -0.05 -0.02 0.09 0.16 -0.02 0.02 0.10 0.00 10 6 -0.01 0.00 0.00 0.08 -0.04 0.03 -0.03 0.09 -0.03 11 6 0.17 0.06 0.02 0.03 0.07 0.03 0.08 -0.02 0.01 12 6 0.05 0.01 0.03 0.00 0.03 -0.01 -0.02 -0.01 -0.01 13 6 0.00 -0.01 0.00 -0.03 -0.12 0.00 -0.06 0.03 -0.03 14 6 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.08 -0.02 0.00 15 8 0.03 0.00 -0.03 -0.04 -0.04 0.00 -0.02 -0.01 0.02 16 1 -0.06 -0.01 -0.02 0.05 -0.11 0.12 0.08 0.02 -0.01 17 1 -0.25 -0.22 -0.02 -0.06 -0.34 -0.09 -0.02 0.05 0.00 18 1 -0.09 0.01 0.01 -0.12 0.11 0.30 -0.06 -0.17 -0.18 19 1 -0.12 -0.03 0.02 0.20 -0.18 -0.03 -0.04 0.13 0.01 20 1 0.04 0.02 -0.06 -0.03 -0.02 0.01 0.08 0.00 0.06 21 6 -0.01 0.02 0.04 0.02 0.00 0.00 0.00 0.01 -0.02 22 1 -0.18 0.02 0.32 -0.02 0.01 0.04 0.16 -0.16 -0.10 23 1 -0.14 -0.10 -0.27 -0.02 0.03 -0.05 0.06 0.20 0.10 24 1 -0.01 -0.03 0.01 -0.04 0.05 -0.05 0.12 -0.29 -0.10 25 1 0.02 0.01 -0.01 -0.14 -0.20 -0.04 0.16 0.22 0.21 26 1 -0.06 0.09 -0.09 -0.02 0.00 0.14 0.09 -0.22 0.36 27 1 -0.06 -0.14 0.02 0.04 0.07 -0.03 0.26 0.25 -0.18 28 6 -0.02 0.00 -0.01 0.09 0.04 0.02 0.00 0.01 0.00 29 1 -0.01 -0.02 0.00 0.06 0.08 0.01 0.03 -0.02 0.01 30 1 -0.06 -0.04 -0.01 0.16 0.14 0.02 -0.05 -0.06 0.00 31 1 0.03 0.01 0.00 0.00 0.04 0.01 0.09 0.02 0.01 32 6 0.00 0.02 0.02 -0.01 -0.03 -0.08 -0.01 0.01 -0.01 33 1 0.00 0.02 0.02 -0.04 -0.04 -0.16 0.02 0.00 0.09 34 1 0.00 0.02 0.01 -0.03 0.00 -0.11 0.02 -0.04 0.01 35 1 -0.01 0.02 0.03 -0.01 0.01 -0.02 0.01 -0.05 -0.10 36 6 0.09 -0.09 -0.10 -0.03 0.08 0.14 -0.01 0.00 -0.02 37 1 0.08 0.15 0.00 -0.03 -0.04 0.00 -0.02 0.01 -0.04 38 1 -0.04 -0.08 -0.06 -0.18 -0.05 0.02 -0.09 -0.15 -0.07 39 1 -0.06 -0.10 0.20 0.12 -0.02 0.20 0.00 0.00 -0.03 40 1 0.01 -0.28 -0.24 0.04 0.10 0.26 -0.01 0.02 -0.02 41 1 -0.03 -0.03 0.12 0.15 -0.04 0.07 0.02 0.03 0.06 42 1 0.09 -0.15 0.18 0.03 0.01 -0.19 0.00 0.04 0.01 43 16 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 44 16 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 45 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 47 1 -0.03 0.03 0.00 -0.02 0.02 0.01 -0.02 0.01 0.00 48 1 0.08 0.04 -0.01 0.03 0.02 0.00 0.03 0.01 -0.01 49 1 -0.02 0.02 0.03 -0.02 0.01 -0.02 0.00 -0.01 0.01 50 1 -0.03 0.02 0.00 0.00 0.01 0.01 -0.02 0.01 0.00 51 1 -0.01 0.03 0.06 -0.02 -0.01 -0.06 0.03 -0.06 -0.08 52 1 0.00 0.03 0.03 -0.02 -0.01 -0.09 -0.01 0.00 0.14 53 1 0.00 0.02 0.02 -0.04 0.04 0.08 0.02 -0.07 -0.04 46 47 48 A A A Frequencies -- 787.7038 794.6619 807.5773 Red. masses -- 2.7032 2.0799 1.5748 Frc consts -- 0.9882 0.7739 0.6051 IR Inten -- 15.8950 15.5057 0.5466 Dip. str. -- 80.5017 77.8424 2.7001 Rot. str. -- -35.6713 20.9483 -1.7976 E-M angle -- 110.0613 75.6549 100.6030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.03 -0.05 0.10 -0.02 0.00 0.00 -0.01 2 6 -0.12 -0.01 0.06 0.09 -0.08 0.00 0.02 0.01 -0.05 3 6 0.06 -0.03 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 4 6 -0.05 -0.02 0.01 0.03 0.03 0.05 0.06 0.05 0.04 5 6 0.05 -0.02 0.10 0.03 0.01 0.01 -0.01 0.01 0.00 6 6 0.04 0.00 0.02 -0.03 -0.12 -0.03 -0.09 -0.02 -0.02 7 6 0.02 0.00 -0.02 0.04 -0.01 0.01 -0.03 0.02 -0.02 8 6 -0.05 0.07 -0.08 -0.05 -0.02 0.05 0.01 0.02 -0.04 9 6 0.10 0.06 -0.01 0.00 0.14 -0.01 0.00 -0.02 -0.02 10 6 0.12 -0.03 0.04 -0.04 -0.02 0.00 0.10 -0.01 0.03 11 6 -0.06 0.13 0.05 -0.03 0.03 -0.01 -0.01 0.05 0.03 12 6 -0.04 0.02 0.02 0.03 0.02 -0.04 -0.03 0.00 0.02 13 6 0.00 -0.08 0.00 0.02 -0.06 0.02 0.01 -0.02 0.00 14 6 -0.04 -0.03 0.00 0.06 0.00 0.02 -0.04 -0.01 -0.01 15 8 -0.04 -0.02 -0.02 -0.01 -0.02 0.03 0.01 0.00 -0.02 16 1 -0.08 0.06 0.06 0.14 0.01 -0.08 -0.03 -0.04 -0.12 17 1 0.07 0.22 0.07 0.05 0.11 0.00 0.00 -0.05 0.01 18 1 0.18 0.10 0.00 0.05 -0.04 -0.09 -0.02 0.07 0.14 19 1 -0.12 -0.12 -0.01 0.03 0.11 0.01 0.00 -0.15 -0.02 20 1 -0.10 -0.02 -0.08 -0.02 0.02 0.05 -0.02 -0.06 -0.05 21 6 0.01 0.00 0.02 0.00 -0.02 -0.03 0.02 0.00 0.02 22 1 0.08 -0.08 -0.04 -0.13 0.14 0.06 0.10 -0.11 -0.06 23 1 0.04 0.09 0.14 -0.05 -0.14 -0.15 0.04 0.11 0.13 24 1 0.01 0.10 -0.07 -0.14 0.20 0.09 0.07 0.03 -0.07 25 1 -0.13 -0.18 -0.03 -0.12 -0.18 -0.22 -0.04 -0.04 0.05 26 1 0.04 -0.12 0.18 -0.10 0.19 -0.22 0.07 -0.15 0.17 27 1 0.09 0.13 -0.05 -0.20 -0.17 0.16 0.12 0.15 -0.08 28 6 -0.02 0.01 0.00 -0.02 0.02 -0.01 0.01 0.00 -0.01 29 1 0.03 -0.03 0.01 0.03 -0.06 0.01 0.01 0.00 0.00 30 1 -0.10 -0.09 -0.01 -0.13 -0.14 0.00 0.00 -0.01 -0.01 31 1 0.08 0.03 0.02 0.16 0.03 0.01 0.02 0.00 -0.02 32 6 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 0.01 0.03 33 1 0.03 0.01 0.14 0.04 -0.01 0.20 0.00 0.00 0.03 34 1 0.03 -0.05 0.04 0.05 -0.07 0.05 0.00 0.01 0.04 35 1 0.00 -0.07 -0.13 0.03 -0.10 -0.19 0.00 0.00 0.02 36 6 0.01 -0.08 -0.11 0.00 0.03 -0.03 0.04 0.05 0.00 37 1 0.04 0.08 -0.01 -0.09 -0.09 -0.05 -0.12 -0.08 0.01 38 1 0.02 -0.04 -0.03 -0.22 -0.17 -0.04 -0.08 0.02 0.03 39 1 0.14 -0.13 -0.19 -0.15 0.11 -0.02 -0.31 0.21 0.12 40 1 -0.02 0.15 -0.15 -0.04 -0.09 -0.09 -0.02 -0.32 -0.10 41 1 0.21 0.06 0.25 -0.14 0.10 0.00 -0.33 0.08 -0.18 42 1 0.01 0.15 -0.32 -0.02 -0.01 0.21 0.02 -0.22 0.37 43 16 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 44 16 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 48 1 0.03 0.02 0.01 0.01 0.00 0.01 0.02 0.01 -0.01 49 1 -0.03 0.04 -0.01 -0.01 0.01 0.00 -0.01 0.02 -0.01 50 1 0.02 0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.01 51 1 -0.05 0.00 -0.06 0.03 0.00 0.03 -0.05 0.00 -0.08 52 1 -0.05 -0.03 -0.12 0.02 -0.01 -0.01 -0.03 -0.02 -0.10 53 1 -0.08 0.08 0.17 0.04 -0.02 -0.09 -0.08 0.05 0.17 49 50 51 A A A Frequencies -- 815.2968 864.1457 874.4848 Red. masses -- 3.8936 2.5266 1.6134 Frc consts -- 1.5249 1.1116 0.7269 IR Inten -- 12.9659 2.2002 6.8824 Dip. str. -- 63.4444 10.1573 31.3976 Rot. str. -- 0.2879 5.8341 0.1398 E-M angle -- 89.5873 74.7877 89.9156 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.01 -0.04 0.04 0.01 0.01 0.01 0.00 2 6 0.01 0.03 -0.01 0.16 -0.10 0.03 0.02 0.00 -0.01 3 6 -0.01 0.03 0.00 -0.01 0.06 0.04 0.01 0.01 -0.01 4 6 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.01 0.03 5 6 -0.02 0.02 0.00 0.01 0.01 0.04 0.01 0.00 0.00 6 6 0.00 0.02 0.01 -0.07 0.05 0.06 -0.01 0.00 -0.02 7 6 -0.04 -0.13 -0.02 0.02 0.05 -0.01 0.00 0.02 0.01 8 6 -0.03 0.00 0.13 0.02 0.01 -0.05 0.00 -0.01 -0.01 9 6 -0.03 -0.06 0.01 -0.05 -0.06 -0.02 -0.02 -0.01 0.00 10 6 -0.05 0.02 0.00 -0.02 -0.12 0.02 0.01 0.00 0.00 11 6 0.03 0.34 0.10 -0.01 0.01 0.04 -0.01 -0.03 -0.02 12 6 0.01 -0.05 -0.18 -0.01 -0.08 0.00 -0.01 0.01 0.02 13 6 0.05 0.09 0.10 0.01 0.12 0.06 0.00 -0.01 -0.01 14 6 0.00 -0.07 0.01 0.01 0.05 -0.08 0.00 0.00 0.01 15 8 0.01 0.01 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 0.11 -0.17 0.00 0.02 0.00 -0.03 17 1 -0.02 0.16 -0.02 0.05 -0.26 0.07 -0.01 -0.05 0.00 18 1 -0.08 -0.21 -0.19 0.03 0.10 0.12 0.00 0.03 0.02 19 1 -0.08 0.08 -0.02 0.03 -0.10 -0.01 0.01 0.00 0.01 20 1 -0.06 -0.02 0.13 -0.01 -0.05 -0.06 0.01 -0.01 -0.01 21 6 0.02 -0.03 -0.09 -0.01 -0.04 0.02 0.00 0.00 0.01 22 1 0.14 -0.25 -0.16 0.11 -0.18 -0.07 0.00 0.02 -0.01 23 1 0.10 0.05 -0.04 0.07 -0.07 0.14 0.00 0.03 0.03 24 1 -0.08 0.29 0.16 0.05 0.04 0.05 0.01 -0.01 -0.02 25 1 -0.03 0.00 -0.15 -0.04 0.11 0.19 0.01 0.00 -0.01 26 1 0.09 -0.20 -0.03 0.13 -0.11 -0.10 0.00 0.00 0.00 27 1 -0.07 0.16 0.13 0.06 0.12 -0.10 0.00 -0.02 0.00 28 6 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 29 1 -0.05 0.02 -0.01 0.04 -0.05 0.02 -0.02 -0.02 0.00 30 1 0.07 0.08 0.00 -0.09 -0.10 0.02 -0.02 -0.01 0.00 31 1 -0.10 -0.03 0.00 0.14 0.04 0.02 0.00 0.00 0.00 32 6 0.01 -0.02 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 33 1 -0.02 0.00 -0.11 0.03 -0.01 0.15 0.00 -0.01 0.00 34 1 -0.03 0.04 -0.01 0.04 -0.07 -0.06 0.00 0.00 0.02 35 1 -0.02 0.05 0.10 0.04 -0.07 -0.15 0.00 0.00 -0.01 36 6 0.00 0.00 0.02 -0.07 0.01 -0.05 -0.02 0.00 0.00 37 1 0.02 0.03 0.01 -0.08 0.09 0.05 -0.01 -0.07 0.00 38 1 0.08 0.03 0.00 -0.23 -0.03 0.00 -0.01 0.04 0.03 39 1 0.03 -0.01 0.01 0.13 -0.09 -0.10 0.04 -0.02 -0.03 40 1 0.02 0.01 0.06 -0.04 0.21 0.00 -0.02 0.09 0.00 41 1 -0.01 -0.04 -0.07 0.06 -0.04 -0.01 0.07 -0.03 0.05 42 1 -0.01 -0.02 0.01 -0.08 0.18 0.04 -0.01 0.07 0.00 43 16 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 44 16 0.01 -0.03 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 45 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.10 -0.11 0.01 46 6 -0.04 0.00 -0.01 0.01 0.00 0.00 -0.14 -0.04 0.00 47 1 -0.08 0.09 0.05 0.03 -0.01 0.00 -0.20 0.29 0.16 48 1 0.19 0.09 -0.04 -0.02 0.00 0.02 0.40 0.06 -0.36 49 1 -0.09 0.10 -0.07 0.00 0.00 0.01 -0.28 0.24 -0.40 50 1 0.04 0.06 0.04 0.00 -0.01 -0.01 0.31 0.18 0.18 51 1 0.08 -0.03 -0.01 -0.06 0.18 0.28 -0.01 0.00 -0.02 52 1 0.06 -0.01 0.00 0.09 0.03 -0.25 -0.01 0.00 0.00 53 1 0.09 -0.06 -0.21 0.02 0.10 -0.05 -0.01 0.00 0.03 52 53 54 A A A Frequencies -- 877.0082 883.9447 909.3345 Red. masses -- 2.1736 3.1309 2.1999 Frc consts -- 0.9850 1.4413 1.0718 IR Inten -- 2.7858 14.1589 1.1646 Dip. str. -- 12.6721 63.9016 5.1093 Rot. str. -- -18.0285 0.3316 -10.6795 E-M angle -- 118.4971 89.5935 171.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 -0.02 0.00 0.01 0.06 0.03 -0.02 2 6 0.10 0.02 -0.08 0.11 -0.04 0.05 0.05 -0.01 0.02 3 6 0.03 0.05 -0.05 -0.03 0.06 0.05 0.01 0.05 0.02 4 6 0.03 -0.03 0.16 0.01 0.00 -0.10 0.00 0.03 -0.06 5 6 -0.01 -0.02 -0.01 0.00 0.02 0.02 0.00 -0.08 0.00 6 6 -0.06 -0.02 -0.12 -0.08 0.06 0.12 -0.06 0.00 0.07 7 6 -0.02 -0.01 0.01 0.02 -0.06 -0.01 -0.02 -0.01 -0.02 8 6 0.01 0.02 -0.01 0.07 0.01 0.01 -0.08 0.05 0.06 9 6 -0.06 -0.03 0.01 -0.05 -0.11 -0.03 0.01 -0.04 -0.02 10 6 0.04 0.02 0.02 0.03 0.09 -0.03 0.07 0.05 0.00 11 6 -0.01 0.03 -0.01 -0.08 0.07 -0.07 0.08 -0.10 0.06 12 6 -0.02 0.03 0.02 -0.07 0.12 0.07 0.06 -0.04 -0.08 13 6 0.02 -0.02 -0.02 0.06 -0.10 -0.10 -0.04 -0.04 0.03 14 6 -0.01 -0.02 0.02 0.00 -0.11 0.11 -0.03 0.06 -0.01 15 8 -0.01 0.01 0.02 0.05 0.00 -0.05 0.02 -0.01 -0.04 16 1 0.08 0.01 -0.17 0.04 -0.15 0.04 0.01 -0.08 0.07 17 1 -0.07 0.08 -0.02 0.05 -0.11 0.03 0.07 0.60 -0.07 18 1 0.00 -0.01 -0.03 -0.02 -0.12 -0.12 0.12 0.09 0.01 19 1 -0.08 0.00 0.01 -0.02 0.04 -0.01 0.00 -0.06 -0.02 20 1 0.04 -0.01 -0.02 0.15 0.03 -0.01 -0.19 0.01 0.07 21 6 0.02 0.00 0.00 0.01 0.05 0.03 0.03 0.02 0.00 22 1 0.01 0.00 0.01 -0.02 0.17 -0.02 -0.05 -0.01 0.03 23 1 0.00 0.07 0.03 -0.04 0.21 0.11 -0.02 -0.10 -0.21 24 1 0.02 0.03 -0.04 0.00 0.01 -0.07 -0.02 -0.01 0.00 25 1 0.00 -0.04 -0.05 0.12 -0.09 -0.32 -0.11 -0.07 0.12 26 1 0.00 -0.04 0.04 -0.06 -0.03 0.03 -0.06 0.12 0.10 27 1 0.01 0.00 0.01 -0.06 -0.18 0.13 -0.01 0.13 -0.01 28 6 -0.07 -0.05 -0.01 0.01 0.01 0.00 -0.06 -0.05 -0.01 29 1 -0.13 -0.06 0.00 0.02 -0.01 0.01 -0.11 -0.04 -0.01 30 1 -0.02 0.00 0.02 -0.01 -0.02 0.01 -0.01 0.01 0.01 31 1 -0.08 -0.03 0.01 0.05 0.02 0.01 -0.08 -0.03 0.00 32 6 0.03 0.00 0.01 -0.01 0.00 -0.02 0.03 0.02 0.00 33 1 -0.03 -0.03 -0.10 0.02 0.00 0.05 -0.03 -0.05 -0.05 34 1 -0.03 0.05 0.14 0.02 -0.04 -0.08 -0.02 0.02 0.21 35 1 -0.04 0.02 0.04 0.03 -0.03 -0.06 -0.05 -0.05 -0.09 36 6 -0.08 0.01 0.02 -0.05 -0.01 -0.03 -0.02 -0.02 0.03 37 1 -0.08 -0.37 0.00 -0.05 0.29 0.04 -0.10 0.17 0.02 38 1 -0.01 0.20 0.17 -0.12 -0.12 -0.11 -0.09 -0.12 -0.09 39 1 0.17 -0.08 -0.14 0.11 -0.08 -0.09 0.08 -0.05 -0.05 40 1 -0.09 0.39 0.02 0.02 0.10 0.09 0.04 0.06 0.12 41 1 0.28 -0.14 0.22 -0.06 -0.06 -0.20 -0.05 -0.03 -0.15 42 1 0.00 0.26 0.05 -0.08 0.07 0.11 -0.05 0.04 0.08 43 16 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.03 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 46 6 0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 47 1 0.05 -0.08 -0.04 0.00 -0.01 -0.01 -0.02 0.01 0.00 48 1 -0.10 -0.01 0.09 -0.01 0.00 0.02 0.01 -0.01 -0.03 49 1 0.08 -0.06 0.11 0.01 -0.01 0.02 0.00 -0.01 -0.01 50 1 -0.08 -0.05 -0.05 -0.01 -0.01 -0.01 0.00 0.02 0.01 51 1 -0.03 -0.03 -0.12 0.03 -0.15 -0.23 0.01 -0.09 -0.20 52 1 -0.03 -0.02 -0.04 -0.10 -0.01 0.25 -0.08 -0.04 0.07 53 1 -0.06 0.01 0.13 -0.05 -0.07 0.13 -0.05 -0.02 0.13 55 56 57 A A A Frequencies -- 912.6144 931.2534 946.3285 Red. masses -- 1.7174 2.0911 2.3942 Frc consts -- 0.8428 1.0685 1.2632 IR Inten -- 28.1642 2.8216 9.4731 Dip. str. -- 123.1167 12.0875 39.9352 Rot. str. -- 11.0752 2.6257 20.0809 E-M angle -- 65.6559 82.4781 37.4301 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.09 0.07 -0.05 -0.07 -0.06 0.02 2 6 -0.01 -0.01 0.00 0.03 -0.01 0.07 0.06 0.08 0.04 3 6 -0.03 0.05 -0.03 0.00 -0.04 -0.02 -0.02 0.09 0.02 4 6 0.02 0.00 -0.01 -0.08 0.07 -0.08 -0.04 0.12 -0.04 5 6 -0.05 -0.09 -0.02 -0.01 0.01 -0.04 -0.02 -0.04 0.01 6 6 0.00 -0.02 0.02 0.00 -0.01 -0.04 -0.03 -0.06 -0.10 7 6 0.05 -0.01 0.04 -0.03 0.03 0.00 0.02 0.01 -0.01 8 6 0.04 0.03 -0.07 0.03 -0.02 0.00 0.01 0.01 0.00 9 6 0.03 0.04 0.00 -0.05 0.01 0.00 -0.09 0.03 -0.01 10 6 -0.02 -0.07 0.00 -0.02 -0.02 0.01 0.02 0.00 0.02 11 6 -0.05 0.04 -0.05 0.00 0.03 -0.02 0.01 -0.02 0.00 12 6 -0.03 0.01 0.08 -0.02 0.03 0.03 -0.01 0.00 0.01 13 6 0.01 0.04 -0.01 0.03 0.02 -0.02 0.02 -0.01 0.01 14 6 0.01 -0.03 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.01 15 8 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.03 16 1 -0.01 0.00 -0.03 0.06 -0.03 0.45 0.13 0.18 0.18 17 1 -0.12 0.69 -0.11 -0.05 -0.15 -0.02 0.05 0.16 -0.01 18 1 0.15 -0.03 -0.21 -0.11 0.01 0.09 0.06 0.03 0.00 19 1 -0.05 0.18 0.04 0.05 -0.04 0.00 0.06 -0.01 -0.01 20 1 0.16 0.12 -0.08 0.07 -0.05 -0.02 0.00 -0.01 0.00 21 6 -0.02 -0.04 0.02 0.00 -0.01 0.00 0.03 -0.02 -0.01 22 1 0.02 -0.01 0.03 0.03 -0.01 -0.01 0.02 -0.02 -0.02 23 1 0.00 0.02 0.14 0.00 0.09 0.06 0.01 0.03 0.03 24 1 0.04 -0.02 -0.02 0.03 0.03 -0.02 0.01 0.06 -0.01 25 1 0.04 0.06 0.01 0.05 0.03 -0.06 -0.03 -0.04 -0.01 26 1 0.05 -0.08 -0.05 0.04 -0.08 -0.02 0.02 -0.02 0.00 27 1 0.05 -0.09 -0.06 0.02 -0.03 0.00 0.01 0.04 -0.01 28 6 0.00 -0.02 0.00 -0.11 -0.03 -0.03 0.06 0.03 0.00 29 1 -0.03 0.03 -0.01 -0.09 -0.13 0.01 -0.02 -0.01 0.03 30 1 0.06 0.07 -0.01 -0.20 -0.17 0.01 0.11 0.08 0.06 31 1 -0.11 -0.03 -0.01 0.09 0.00 0.01 0.07 0.07 0.06 32 6 0.02 -0.01 0.00 0.06 0.06 0.02 -0.05 -0.06 0.01 33 1 -0.01 0.00 -0.09 -0.09 -0.13 -0.11 0.09 0.14 0.07 34 1 -0.02 0.03 0.05 -0.05 0.05 0.46 0.04 -0.02 -0.44 35 1 -0.03 0.01 0.03 -0.12 -0.09 -0.18 0.12 0.14 0.27 36 6 -0.01 0.03 0.05 0.10 -0.06 0.08 0.08 -0.17 -0.03 37 1 -0.04 0.07 -0.01 0.07 -0.11 -0.01 0.09 -0.23 -0.04 38 1 -0.04 -0.08 -0.05 -0.08 0.04 0.05 -0.11 0.07 0.10 39 1 -0.03 0.06 0.00 0.08 -0.09 0.23 0.17 -0.22 -0.05 40 1 0.04 -0.03 0.14 0.11 -0.19 0.09 0.17 -0.12 0.12 41 1 -0.07 -0.01 -0.08 -0.01 0.09 -0.01 -0.11 0.12 -0.09 42 1 0.02 -0.10 0.06 -0.05 0.02 -0.16 -0.11 0.18 0.11 43 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 48 1 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 49 1 -0.02 0.02 -0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 50 1 0.03 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 51 1 -0.04 0.14 0.25 -0.02 0.03 0.05 -0.04 0.01 -0.06 52 1 0.07 0.02 -0.16 0.02 0.01 -0.07 -0.02 -0.03 -0.12 53 1 0.02 0.06 -0.06 0.00 0.02 -0.01 -0.06 0.05 0.12 58 59 60 A A A Frequencies -- 958.7498 963.1358 971.2439 Red. masses -- 2.0283 2.0548 1.5774 Frc consts -- 1.0985 1.1230 0.8767 IR Inten -- 19.4468 1.0883 1.0476 Dip. str. -- 80.9189 4.5080 4.3029 Rot. str. -- -34.6748 -8.0149 5.6584 E-M angle -- 137.2962 119.7027 77.9677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.03 -0.02 -0.06 0.02 0.01 0.10 2 6 -0.01 0.04 -0.03 -0.02 0.13 -0.04 -0.01 0.04 -0.01 3 6 0.03 -0.01 -0.01 0.02 -0.02 -0.04 -0.02 0.04 0.03 4 6 0.01 0.00 0.01 0.01 0.04 0.01 0.02 0.03 0.00 5 6 0.01 -0.02 0.01 0.01 0.05 -0.01 0.00 0.01 0.02 6 6 -0.01 -0.03 0.05 -0.07 -0.10 0.10 0.00 -0.03 -0.01 7 6 0.00 0.07 0.01 0.02 0.00 0.03 0.03 0.01 -0.01 8 6 -0.07 -0.05 0.01 0.03 -0.03 -0.05 0.01 -0.01 -0.02 9 6 0.01 0.02 0.00 0.04 0.07 -0.03 -0.01 0.03 0.00 10 6 -0.05 -0.04 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.01 11 6 0.13 -0.07 0.03 -0.04 0.03 0.01 0.01 -0.01 0.01 12 6 -0.07 0.09 -0.02 0.00 -0.04 0.01 -0.02 0.00 0.00 13 6 0.12 0.00 -0.05 -0.03 -0.02 0.04 0.01 -0.01 0.01 14 6 -0.03 -0.04 0.02 0.01 0.03 -0.03 0.00 0.01 -0.01 15 8 0.01 -0.01 0.00 0.01 -0.02 -0.03 0.00 0.00 0.01 16 1 -0.01 0.06 -0.10 0.01 0.18 -0.09 0.01 0.09 -0.09 17 1 0.02 0.03 0.00 -0.11 -0.42 0.05 0.02 -0.14 0.04 18 1 0.02 0.13 0.15 -0.05 -0.06 -0.06 0.02 0.01 0.01 19 1 0.06 -0.07 0.00 -0.04 0.07 0.03 0.03 0.00 -0.01 20 1 -0.20 -0.07 0.03 0.04 0.03 -0.05 -0.02 -0.01 -0.01 21 6 -0.05 -0.03 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 22 1 0.10 -0.03 -0.12 0.01 -0.05 0.02 0.03 -0.03 -0.04 23 1 -0.02 0.38 0.02 0.02 -0.12 0.06 0.01 0.02 0.05 24 1 0.03 0.22 -0.04 -0.05 0.02 0.05 -0.02 0.05 0.02 25 1 0.04 -0.08 -0.29 -0.09 -0.06 0.06 -0.03 -0.05 -0.03 26 1 0.07 -0.17 0.02 0.00 0.04 -0.03 0.02 -0.01 -0.02 27 1 0.00 0.13 0.05 -0.01 0.03 -0.02 -0.02 0.04 0.01 28 6 0.01 -0.01 -0.01 0.00 -0.02 -0.03 -0.02 -0.02 0.10 29 1 -0.08 -0.02 0.01 -0.20 -0.08 0.02 0.44 0.32 -0.09 30 1 0.06 0.06 0.03 0.11 0.08 0.07 -0.15 -0.07 -0.22 31 1 -0.02 0.02 0.03 -0.01 0.05 0.06 -0.35 -0.27 -0.21 32 6 0.00 0.00 0.02 0.02 0.00 0.06 0.04 -0.01 -0.10 33 1 0.01 0.02 0.03 -0.02 0.00 -0.07 -0.11 -0.14 -0.31 34 1 0.00 0.00 -0.02 -0.03 0.06 0.10 -0.07 0.04 0.20 35 1 0.01 0.02 0.05 -0.03 0.06 0.15 -0.13 -0.08 -0.18 36 6 -0.02 0.00 0.01 -0.02 -0.06 0.05 -0.01 -0.05 -0.05 37 1 -0.07 0.13 -0.01 -0.20 0.26 -0.03 0.01 0.00 -0.02 38 1 0.02 -0.12 -0.09 -0.03 -0.31 -0.20 0.01 -0.04 -0.02 39 1 0.03 -0.02 -0.03 0.17 -0.14 -0.06 0.02 -0.05 -0.13 40 1 -0.03 0.09 -0.01 0.02 0.15 0.12 0.04 -0.02 0.02 41 1 0.04 -0.07 -0.03 0.06 -0.17 -0.15 -0.08 0.03 -0.06 42 1 -0.01 0.04 0.04 -0.06 0.13 0.13 -0.02 0.03 0.12 43 16 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.02 -0.05 0.02 0.00 0.03 -0.01 0.00 0.00 0.00 46 6 0.02 0.06 -0.02 -0.01 -0.03 0.01 0.00 0.00 0.00 47 1 -0.24 0.01 -0.02 0.13 -0.01 0.00 0.00 0.00 0.00 48 1 0.12 0.03 -0.12 -0.07 -0.01 0.08 0.00 0.00 0.00 49 1 0.11 -0.11 0.18 -0.05 0.05 -0.08 0.00 0.00 0.00 50 1 -0.24 0.07 -0.03 0.12 -0.04 0.01 0.00 0.00 0.00 51 1 0.02 0.08 0.27 0.01 0.01 0.03 0.00 0.00 0.01 52 1 0.08 0.04 0.01 0.01 0.02 0.04 0.00 0.01 0.01 53 1 0.09 -0.01 -0.20 0.02 0.00 -0.02 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 978.7214 988.1919 992.6855 Red. masses -- 1.5792 2.1645 2.1692 Frc consts -- 0.8913 1.2453 1.2594 IR Inten -- 12.3940 6.7223 0.9824 Dip. str. -- 50.5197 27.1383 3.9482 Rot. str. -- -45.3595 7.9777 2.0341 E-M angle -- 158.5255 77.8954 75.5677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.00 0.00 0.01 3 6 0.00 0.01 0.01 0.02 0.02 0.04 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.02 0.07 0.04 0.00 -0.01 -0.01 5 6 0.00 -0.03 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 -0.03 0.00 0.03 0.01 0.00 0.00 7 6 -0.01 0.04 -0.01 -0.08 0.03 -0.04 0.01 0.01 0.01 8 6 0.00 -0.02 0.01 -0.02 -0.01 0.10 0.00 -0.01 -0.02 9 6 0.00 -0.01 0.01 0.09 0.01 0.00 -0.02 0.00 0.00 10 6 -0.02 -0.01 0.00 0.00 -0.02 0.07 0.00 0.00 -0.02 11 6 0.06 -0.03 0.03 -0.05 0.05 -0.09 0.01 -0.02 0.01 12 6 -0.02 0.04 -0.02 0.08 0.04 0.01 -0.02 -0.01 0.00 13 6 0.05 0.00 -0.03 -0.05 0.08 -0.04 0.00 -0.01 0.00 14 6 -0.02 -0.02 0.02 -0.01 -0.09 0.03 0.01 0.02 0.00 15 8 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.01 16 1 0.00 -0.02 -0.01 -0.03 -0.01 -0.13 0.01 0.01 0.02 17 1 0.04 0.12 -0.01 0.19 -0.02 0.00 -0.02 0.02 0.00 18 1 -0.02 0.07 0.11 -0.10 0.10 0.21 0.02 0.00 -0.02 19 1 0.04 -0.09 -0.02 0.10 -0.16 -0.05 -0.01 0.02 0.01 20 1 -0.06 -0.06 0.02 0.08 -0.15 0.06 -0.02 0.01 -0.01 21 6 -0.02 -0.01 0.00 0.00 -0.04 -0.04 0.00 0.01 0.01 22 1 0.02 0.00 -0.04 -0.13 0.18 0.16 0.03 -0.03 -0.04 23 1 -0.01 0.15 -0.03 -0.06 -0.07 -0.22 0.01 0.00 0.05 24 1 0.01 0.07 -0.02 0.14 -0.20 -0.12 -0.03 0.01 0.02 25 1 0.05 -0.01 -0.14 0.18 0.26 0.12 -0.03 -0.04 0.00 26 1 0.01 -0.05 0.03 -0.07 0.00 0.10 0.01 0.02 -0.03 27 1 -0.01 0.07 0.04 0.13 -0.24 -0.11 -0.03 0.02 0.02 28 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 29 1 -0.01 0.00 0.00 -0.03 0.07 -0.02 0.01 0.00 0.00 30 1 0.01 0.01 0.00 0.11 0.11 -0.01 -0.02 -0.02 0.00 31 1 -0.01 0.00 0.00 -0.16 -0.05 -0.01 0.02 0.00 0.00 32 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 33 1 0.01 0.01 0.02 0.00 -0.01 0.10 0.00 0.00 -0.02 34 1 0.01 -0.01 -0.01 0.03 -0.04 0.03 0.00 0.01 -0.01 35 1 0.01 0.00 -0.01 0.01 -0.05 -0.11 0.00 0.01 0.02 36 6 0.00 0.00 -0.01 0.02 -0.08 -0.03 0.00 0.01 0.00 37 1 0.01 -0.01 0.00 -0.19 0.05 0.01 0.04 0.00 0.00 38 1 0.01 0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 0.00 39 1 -0.02 0.01 0.00 0.07 -0.09 -0.07 -0.01 0.02 0.01 40 1 -0.01 0.00 -0.03 0.02 0.03 -0.02 -0.01 0.00 0.00 41 1 0.00 0.02 0.02 -0.06 0.10 0.05 0.01 -0.02 -0.01 42 1 0.00 0.00 -0.01 -0.07 0.16 0.10 0.01 -0.03 -0.01 43 16 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 44 16 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 45 6 0.01 0.12 -0.05 0.01 0.01 0.03 0.04 0.10 0.19 46 6 -0.04 -0.11 0.04 0.00 -0.02 -0.03 0.00 -0.11 -0.19 47 1 0.46 -0.06 -0.01 -0.02 0.03 0.04 -0.05 0.15 0.20 48 1 -0.25 -0.02 0.32 0.07 0.05 0.04 0.36 0.32 0.33 49 1 -0.19 0.16 -0.34 0.04 -0.08 -0.04 0.21 -0.50 -0.31 50 1 0.47 -0.17 0.05 -0.03 -0.01 -0.03 -0.13 -0.10 -0.20 51 1 0.02 0.02 0.09 0.00 0.06 0.11 0.00 -0.02 -0.03 52 1 0.03 0.02 0.05 0.08 0.00 -0.14 -0.02 0.00 0.03 53 1 0.04 -0.03 -0.11 0.05 0.00 -0.13 -0.02 0.00 0.04 64 65 66 A A A Frequencies -- 1003.1844 1013.1376 1022.7882 Red. masses -- 1.9858 2.0991 1.5615 Frc consts -- 1.1775 1.2694 0.9624 IR Inten -- 5.0126 9.5955 20.1259 Dip. str. -- 19.9339 37.7841 78.5012 Rot. str. -- 2.8020 23.2427 -27.2635 E-M angle -- 80.9888 49.9846 114.8854 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 0.01 0.01 -0.03 -0.01 0.02 2 6 -0.01 -0.04 -0.03 -0.01 0.10 0.08 0.05 -0.01 -0.05 3 6 -0.01 0.03 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.03 4 6 -0.01 0.03 0.04 0.06 -0.10 -0.06 -0.06 0.02 0.02 5 6 -0.03 -0.07 0.04 0.01 -0.05 0.05 -0.01 -0.01 0.00 6 6 0.01 0.02 0.00 0.00 -0.07 0.01 -0.06 0.02 0.02 7 6 -0.04 0.07 -0.07 -0.02 0.08 -0.05 0.01 0.00 0.00 8 6 0.16 -0.03 0.00 0.04 -0.08 0.04 0.00 0.00 0.00 9 6 0.03 0.00 0.01 -0.08 0.05 -0.03 0.10 -0.03 0.02 10 6 -0.03 0.03 -0.03 -0.01 0.02 0.06 0.01 0.00 -0.02 11 6 -0.03 0.02 0.02 -0.03 0.04 -0.03 -0.01 0.00 0.01 12 6 -0.07 -0.05 0.01 0.02 0.01 0.00 0.01 0.00 -0.01 13 6 -0.03 -0.06 0.03 -0.03 0.02 0.01 -0.01 0.00 -0.01 14 6 0.06 0.06 -0.02 0.01 -0.03 0.00 0.00 0.00 0.01 15 8 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.02 16 1 -0.03 -0.06 -0.05 0.03 0.16 0.08 0.04 -0.02 -0.08 17 1 0.10 0.20 0.00 0.12 0.19 0.02 -0.04 0.12 -0.01 18 1 -0.10 0.13 0.25 -0.03 0.16 0.25 0.03 0.00 -0.02 19 1 0.08 -0.29 -0.07 0.08 -0.24 -0.05 -0.01 0.00 0.00 20 1 0.12 -0.14 -0.01 0.07 -0.27 0.01 -0.03 0.01 0.00 21 6 -0.05 0.06 -0.02 0.03 -0.01 -0.04 -0.03 0.01 0.01 22 1 0.08 -0.07 -0.17 -0.03 0.05 0.03 -0.01 0.02 0.00 23 1 0.09 -0.08 0.29 0.00 -0.07 -0.02 0.00 -0.02 -0.02 24 1 -0.15 -0.03 0.13 0.03 -0.04 -0.03 -0.01 -0.03 0.00 25 1 -0.07 -0.09 -0.01 0.05 0.08 0.04 0.00 0.00 0.00 26 1 0.03 0.09 -0.18 -0.01 0.01 -0.01 -0.02 0.03 0.02 27 1 -0.13 0.01 0.10 0.04 -0.09 -0.04 -0.01 0.00 0.01 28 6 0.01 -0.03 -0.02 -0.03 0.03 -0.01 -0.04 0.09 0.02 29 1 -0.14 -0.02 0.00 0.04 -0.09 0.02 0.27 -0.05 0.02 30 1 0.13 0.12 0.04 -0.16 -0.16 0.01 -0.34 -0.31 -0.04 31 1 -0.07 0.02 0.04 0.20 0.05 0.01 0.32 0.04 -0.04 32 6 0.00 0.02 0.01 0.03 -0.06 0.00 0.03 -0.08 0.00 33 1 0.00 -0.01 0.06 -0.02 0.02 -0.29 -0.02 0.03 -0.31 34 1 0.01 -0.01 0.07 -0.07 0.10 -0.06 -0.08 0.11 -0.12 35 1 0.00 -0.03 -0.06 -0.04 0.12 0.26 -0.04 0.15 0.33 36 6 0.02 -0.03 -0.03 -0.05 0.07 -0.04 0.05 0.00 0.03 37 1 -0.05 -0.02 0.01 0.17 0.05 -0.03 -0.31 -0.02 0.03 38 1 0.04 0.04 0.01 -0.06 -0.11 -0.04 0.01 0.03 0.02 39 1 -0.02 -0.01 -0.03 -0.08 0.09 -0.06 0.04 -0.04 0.19 40 1 0.01 -0.03 -0.03 -0.10 0.10 -0.12 -0.01 -0.05 -0.08 41 1 -0.04 0.12 0.10 0.11 -0.25 -0.16 0.05 0.07 0.13 42 1 -0.02 0.05 0.02 0.07 -0.14 -0.06 -0.05 0.12 -0.08 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 47 1 -0.06 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 48 1 0.03 0.00 -0.06 0.00 -0.01 -0.02 0.01 0.00 -0.01 49 1 0.02 0.00 0.06 0.00 0.02 0.03 0.00 0.00 0.01 50 1 -0.07 0.03 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 51 1 0.12 -0.10 -0.02 -0.01 -0.01 -0.09 0.05 -0.01 0.08 52 1 -0.01 0.06 0.37 -0.02 -0.03 -0.09 0.03 0.04 0.15 53 1 0.10 -0.16 -0.22 -0.03 0.03 0.05 0.08 -0.08 -0.16 67 68 69 A A A Frequencies -- 1034.3855 1040.0550 1046.3733 Red. masses -- 2.3795 2.6758 1.9405 Frc consts -- 1.5000 1.7053 1.2518 IR Inten -- 4.6040 3.9185 2.2183 Dip. str. -- 17.7565 15.0303 8.4574 Rot. str. -- -20.6458 -0.0880 -15.7783 E-M angle -- 131.2699 90.2765 134.8299 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.02 -0.02 0.00 0.02 0.01 0.00 0.01 2 6 -0.05 -0.01 0.03 0.03 0.06 0.00 0.00 -0.01 0.03 3 6 -0.08 0.07 0.09 0.08 -0.07 -0.03 -0.01 0.02 0.00 4 6 0.05 -0.02 0.00 -0.03 -0.02 -0.02 0.03 0.00 -0.01 5 6 -0.02 0.05 0.05 0.07 -0.02 -0.06 0.00 0.00 0.00 6 6 0.00 -0.01 -0.03 -0.02 -0.03 0.03 -0.02 0.02 -0.04 7 6 0.01 -0.11 -0.08 -0.16 -0.08 -0.02 0.06 0.04 0.04 8 6 0.03 0.17 0.06 0.07 0.18 0.07 -0.06 -0.08 -0.04 9 6 0.05 0.01 0.01 -0.05 0.02 -0.02 0.03 -0.04 0.01 10 6 0.00 -0.02 0.02 -0.01 0.01 0.04 0.00 0.05 0.06 11 6 0.01 -0.08 -0.01 0.02 -0.05 -0.07 -0.03 0.01 -0.07 12 6 -0.01 0.01 0.02 -0.01 0.01 0.08 0.07 0.03 0.07 13 6 0.02 -0.02 0.00 0.04 -0.05 0.07 0.04 -0.02 0.10 14 6 -0.01 0.01 -0.02 -0.01 0.02 -0.08 -0.06 -0.02 -0.09 15 8 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 16 1 -0.10 -0.08 0.04 0.10 0.16 0.01 -0.05 -0.10 0.11 17 1 0.17 -0.26 0.09 0.13 0.11 -0.08 -0.06 -0.03 0.01 18 1 0.05 -0.08 -0.08 -0.25 -0.12 0.02 0.10 0.04 -0.04 19 1 0.05 -0.02 -0.08 -0.20 -0.10 -0.01 0.02 0.07 0.04 20 1 0.02 0.21 0.07 0.20 0.19 0.05 0.08 -0.15 -0.08 21 6 -0.03 -0.04 -0.01 -0.02 -0.02 -0.04 -0.05 0.04 -0.07 22 1 0.00 0.05 -0.02 0.04 -0.07 0.08 -0.05 -0.02 0.27 23 1 -0.01 0.04 0.01 0.00 0.01 0.09 -0.05 -0.11 -0.12 24 1 0.03 0.06 -0.04 0.02 0.21 0.00 0.10 0.30 -0.05 25 1 -0.02 -0.06 -0.04 -0.16 -0.20 -0.01 -0.21 -0.20 0.04 26 1 0.00 0.01 0.03 0.08 -0.09 0.00 0.05 -0.16 0.17 27 1 0.02 0.03 -0.03 0.07 0.08 -0.12 0.18 0.12 -0.23 28 6 -0.02 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.01 29 1 -0.24 -0.19 0.04 0.18 0.11 -0.02 -0.04 -0.03 0.01 30 1 0.02 -0.01 0.11 -0.06 -0.04 -0.08 0.01 0.00 0.02 31 1 0.18 0.13 0.10 -0.10 -0.09 -0.07 0.02 0.02 0.01 32 6 0.07 -0.03 0.02 -0.05 0.01 -0.01 -0.01 0.01 -0.01 33 1 -0.07 -0.05 -0.35 0.04 0.04 0.18 0.00 0.00 0.03 34 1 -0.09 0.13 0.15 0.05 -0.08 -0.15 0.01 -0.02 -0.01 35 1 -0.09 0.08 0.20 0.07 -0.03 -0.08 0.01 -0.02 -0.04 36 6 -0.04 -0.03 -0.08 0.03 0.04 0.03 -0.03 -0.01 0.00 37 1 0.03 -0.08 -0.01 0.00 0.07 -0.01 0.03 -0.09 0.00 38 1 0.01 0.05 0.04 -0.05 -0.09 -0.05 0.03 0.09 0.06 39 1 -0.08 0.05 -0.26 0.03 -0.01 0.18 0.00 0.00 -0.09 40 1 0.05 -0.02 0.07 -0.11 0.05 -0.20 0.04 0.00 0.10 41 1 -0.12 0.10 0.00 0.14 -0.16 -0.04 -0.05 0.01 -0.06 42 1 0.05 -0.11 0.07 -0.02 0.06 -0.10 0.02 -0.06 0.05 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 46 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.02 0.02 0.02 0.01 0.01 -0.01 0.00 0.00 48 1 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 49 1 0.02 -0.05 -0.05 0.01 -0.04 -0.05 0.01 -0.01 0.00 50 1 0.00 0.01 0.01 0.02 0.01 0.01 0.00 -0.01 -0.01 51 1 0.01 0.08 0.21 0.04 0.02 0.12 0.15 -0.12 -0.05 52 1 0.11 0.03 -0.08 0.08 0.02 0.01 0.03 0.06 0.33 53 1 0.08 0.00 -0.20 0.08 -0.04 -0.20 0.13 -0.19 -0.33 70 71 72 A A A Frequencies -- 1070.2931 1086.0353 1090.1337 Red. masses -- 2.1429 2.0845 2.0266 Frc consts -- 1.4463 1.4486 1.4190 IR Inten -- 62.2388 28.9038 2.4387 Dip. str. -- 231.9881 106.1741 8.9246 Rot. str. -- 34.9912 33.2912 9.4066 E-M angle -- 81.3828 72.4014 72.0734 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.02 0.00 0.02 -0.01 0.02 0.00 2 6 0.03 0.10 0.10 -0.05 -0.01 0.02 0.08 0.08 0.02 3 6 0.02 -0.01 -0.02 0.06 0.02 0.01 -0.08 -0.02 0.04 4 6 0.05 -0.04 -0.05 0.06 0.04 -0.02 -0.06 -0.08 0.02 5 6 0.01 0.00 -0.01 0.08 -0.01 -0.05 -0.06 0.03 0.04 6 6 -0.10 -0.03 -0.08 0.00 0.00 -0.03 -0.06 -0.01 0.01 7 6 -0.02 0.00 0.01 -0.08 0.01 0.05 0.07 -0.02 -0.03 8 6 0.03 0.01 -0.02 -0.08 0.00 0.02 -0.07 0.01 0.03 9 6 0.14 -0.02 0.03 0.07 0.01 0.02 0.04 -0.01 0.00 10 6 0.04 -0.01 -0.03 0.01 -0.06 -0.04 0.00 -0.04 0.00 11 6 -0.03 0.00 0.06 0.09 0.03 -0.08 0.06 0.00 -0.06 12 6 0.01 -0.03 -0.05 -0.07 0.01 0.03 -0.04 0.04 0.03 13 6 -0.01 0.00 -0.07 -0.06 0.02 0.02 -0.04 0.02 0.04 14 6 -0.01 0.02 0.06 0.09 -0.02 -0.02 0.06 -0.04 -0.04 15 8 -0.03 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 16 1 0.03 0.04 0.46 -0.12 -0.13 0.08 0.18 0.22 0.12 17 1 -0.04 -0.02 0.00 0.13 -0.03 -0.05 -0.01 0.00 0.04 18 1 0.00 0.00 -0.02 -0.11 -0.02 0.03 0.16 0.03 -0.04 19 1 -0.08 -0.01 0.02 -0.08 0.07 0.05 0.15 0.05 -0.04 20 1 -0.05 0.03 0.00 -0.04 0.08 0.03 -0.08 0.01 0.03 21 6 -0.06 -0.01 0.02 0.02 0.05 0.01 0.02 0.04 0.00 22 1 -0.03 0.05 -0.07 0.11 -0.12 -0.09 0.05 -0.02 -0.05 23 1 0.02 -0.07 -0.02 0.00 0.25 0.12 -0.02 0.18 0.04 24 1 0.01 -0.11 -0.05 -0.11 -0.16 0.13 -0.05 -0.07 0.08 25 1 0.10 0.07 -0.05 -0.12 0.01 0.26 -0.11 -0.01 0.20 26 1 -0.11 0.16 0.09 0.15 -0.14 -0.33 0.12 -0.14 -0.22 27 1 -0.07 0.02 0.11 0.00 -0.24 -0.02 0.05 -0.20 -0.08 28 6 0.00 -0.03 0.01 -0.03 0.04 -0.01 0.03 -0.06 0.00 29 1 0.00 0.04 -0.01 0.05 -0.07 0.02 -0.12 0.06 -0.02 30 1 0.02 0.03 -0.02 -0.15 -0.13 0.01 0.20 0.18 0.00 31 1 -0.11 -0.05 -0.02 0.15 0.04 -0.01 -0.21 -0.04 0.03 32 6 -0.05 0.02 -0.03 -0.02 -0.01 -0.01 0.01 0.00 -0.01 33 1 0.04 0.04 0.22 0.01 0.02 0.01 -0.01 -0.01 -0.03 34 1 0.07 -0.10 -0.14 0.01 -0.02 -0.09 0.00 0.01 0.03 35 1 0.08 -0.05 -0.14 0.03 0.01 0.02 -0.01 0.00 -0.02 36 6 -0.03 0.02 -0.01 -0.06 -0.04 0.01 0.07 0.05 -0.06 37 1 -0.20 -0.24 0.00 0.01 -0.07 -0.01 -0.26 -0.03 0.01 38 1 -0.09 0.13 0.12 0.03 0.06 0.04 -0.09 -0.02 0.01 39 1 -0.02 0.04 -0.08 0.04 -0.02 -0.22 -0.11 0.09 0.16 40 1 -0.01 0.03 0.02 0.02 0.10 0.15 -0.02 -0.16 -0.21 41 1 0.08 -0.23 -0.20 -0.13 0.01 -0.16 0.18 -0.06 0.17 42 1 0.08 -0.17 -0.02 0.04 -0.11 0.16 0.00 0.03 -0.25 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 46 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 47 1 -0.01 0.01 0.01 0.01 -0.03 -0.03 0.01 -0.02 -0.02 48 1 0.00 0.00 -0.02 0.02 0.03 0.06 0.01 0.01 0.03 49 1 0.00 0.01 0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.03 50 1 -0.03 0.02 0.00 0.05 -0.03 0.01 0.03 -0.01 0.01 51 1 0.03 0.06 0.24 0.03 -0.09 -0.17 0.03 -0.08 -0.15 52 1 0.09 0.06 0.08 -0.09 -0.01 0.17 -0.06 -0.01 0.12 53 1 0.09 -0.05 -0.21 -0.03 -0.06 0.09 -0.01 -0.06 0.05 73 74 75 A A A Frequencies -- 1106.4843 1124.9412 1132.2947 Red. masses -- 2.6326 3.1800 1.0715 Frc consts -- 1.8990 2.3710 0.8094 IR Inten -- 5.0545 2.6200 2.5150 Dip. str. -- 18.2240 9.2913 8.8612 Rot. str. -- 8.8145 -22.4066 -3.7543 E-M angle -- 70.2624 152.2652 94.1943 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.03 0.05 0.01 0.00 0.01 2 6 0.02 0.03 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 3 6 -0.03 0.02 0.12 -0.01 0.02 0.07 0.00 0.00 0.01 4 6 -0.03 -0.04 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 5 6 0.06 -0.04 -0.08 0.04 -0.04 -0.07 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 7 6 -0.07 0.04 0.07 -0.05 0.03 0.07 0.00 0.01 0.01 8 6 -0.05 -0.06 -0.01 0.08 -0.05 -0.08 0.00 -0.01 -0.01 9 6 -0.02 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 10 6 0.02 -0.06 -0.13 0.00 0.12 -0.07 0.00 0.00 -0.02 11 6 -0.01 0.07 -0.07 -0.06 -0.06 0.15 0.00 0.01 0.01 12 6 0.06 -0.10 0.05 0.00 0.16 -0.07 0.00 0.02 -0.01 13 6 0.07 0.01 -0.06 -0.07 -0.02 0.14 0.00 0.00 0.01 14 6 -0.09 0.08 0.06 0.04 -0.14 -0.12 0.00 -0.02 -0.01 15 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.06 0.09 -0.04 -0.02 -0.05 0.06 0.00 -0.01 0.01 17 1 0.39 0.03 -0.09 0.20 0.02 -0.07 0.02 0.01 -0.01 18 1 -0.29 -0.09 0.07 -0.27 -0.12 0.01 -0.05 -0.02 0.01 19 1 0.14 0.20 0.06 0.00 0.13 0.07 0.01 0.01 0.01 20 1 0.16 0.22 0.00 -0.07 0.22 -0.01 -0.02 0.02 0.00 21 6 -0.01 0.03 0.07 0.02 -0.05 0.03 0.00 0.00 0.01 22 1 0.02 -0.19 0.19 -0.08 0.24 -0.03 -0.01 0.02 0.01 23 1 0.00 -0.15 -0.04 -0.03 0.03 -0.11 0.00 0.00 -0.01 24 1 0.01 0.07 -0.02 -0.13 0.02 0.19 -0.01 0.00 0.02 25 1 -0.04 -0.06 -0.07 -0.01 -0.01 -0.02 -0.01 0.00 0.00 26 1 -0.03 0.01 0.17 0.04 -0.14 -0.05 0.01 -0.03 -0.01 27 1 -0.04 0.23 0.07 0.08 -0.05 -0.13 0.01 0.00 -0.01 28 6 -0.01 -0.03 -0.03 -0.02 -0.01 -0.02 0.00 0.00 0.00 29 1 -0.16 -0.07 0.01 -0.09 -0.06 0.01 -0.01 -0.01 0.00 30 1 0.07 0.05 0.06 0.00 -0.01 0.04 0.00 0.00 0.00 31 1 -0.01 0.04 0.06 0.02 0.03 0.03 0.00 0.00 0.00 32 6 0.01 -0.03 -0.02 -0.02 -0.02 -0.02 0.00 0.00 0.00 33 1 -0.02 0.00 -0.15 0.01 0.02 -0.02 0.00 0.00 0.00 34 1 -0.02 0.03 -0.06 0.01 -0.02 -0.11 0.00 0.00 -0.01 35 1 0.00 0.03 0.06 0.04 0.01 0.00 0.01 0.00 0.00 36 6 0.03 0.01 -0.08 0.01 0.00 -0.04 0.00 0.00 0.00 37 1 -0.08 0.02 0.00 -0.15 0.01 0.01 -0.02 0.00 0.00 38 1 0.06 -0.02 -0.02 0.22 0.04 -0.01 0.03 0.00 0.00 39 1 -0.11 0.09 -0.07 -0.07 0.06 -0.09 -0.01 0.01 -0.01 40 1 0.01 -0.11 -0.12 0.04 -0.09 -0.01 0.00 0.00 0.00 41 1 0.00 0.13 0.17 -0.02 0.12 0.12 0.00 0.01 0.01 42 1 0.01 0.01 -0.14 0.02 -0.03 -0.09 0.00 -0.01 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 45 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.01 -0.03 46 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 47 1 -0.01 -0.01 -0.01 -0.14 -0.05 -0.04 0.44 0.26 0.24 48 1 0.01 0.01 0.01 0.05 0.03 0.03 -0.24 -0.17 -0.21 49 1 -0.02 0.04 0.02 -0.06 0.11 0.09 0.18 -0.33 -0.22 50 1 0.01 -0.02 -0.01 0.04 -0.12 -0.08 -0.28 0.46 0.24 51 1 -0.02 0.01 0.03 -0.11 0.14 0.15 -0.01 0.01 0.00 52 1 -0.05 0.01 0.11 0.05 -0.02 -0.27 -0.01 0.00 0.00 53 1 -0.04 0.01 0.12 -0.03 0.16 0.09 -0.01 0.01 0.03 76 77 78 A A A Frequencies -- 1143.5346 1160.5865 1172.1135 Red. masses -- 2.8474 1.7604 1.5666 Frc consts -- 2.1938 1.3971 1.2681 IR Inten -- 22.1863 1.2981 0.5592 Dip. str. -- 77.4002 4.4622 1.9033 Rot. str. -- -28.3194 4.4191 6.8319 E-M angle -- 115.4867 68.5548 61.3388 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.04 0.02 -0.11 -0.02 -0.01 0.01 0.00 2 6 0.02 0.01 -0.01 -0.01 0.02 -0.04 0.00 0.00 0.02 3 6 -0.01 0.01 0.03 -0.01 0.03 -0.01 -0.01 -0.01 0.01 4 6 -0.02 -0.02 0.01 0.02 0.01 0.04 0.00 0.00 -0.01 5 6 0.02 0.00 -0.04 -0.06 0.00 0.06 0.00 0.00 -0.01 6 6 -0.02 0.00 0.03 0.00 -0.01 0.01 -0.01 0.00 -0.01 7 6 0.00 0.01 0.05 0.03 0.00 -0.07 0.01 0.00 0.01 8 6 -0.03 -0.03 -0.04 -0.01 -0.02 0.05 -0.02 -0.03 0.00 9 6 0.08 -0.02 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 10 6 -0.15 0.12 0.23 -0.05 0.03 -0.09 0.07 0.08 -0.02 11 6 0.07 0.01 -0.04 0.00 0.01 -0.07 0.01 0.03 -0.02 12 6 -0.06 -0.07 0.04 0.02 0.00 0.04 -0.02 -0.02 0.00 13 6 0.01 -0.06 -0.03 0.02 -0.01 0.03 -0.03 -0.03 0.01 14 6 0.03 0.09 0.00 -0.03 0.01 -0.03 0.02 0.01 0.01 15 8 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.01 -0.06 0.11 -0.10 -0.20 0.41 -0.04 -0.04 -0.12 17 1 0.01 -0.03 -0.03 0.01 0.06 0.05 0.01 0.00 -0.01 18 1 0.00 -0.03 -0.05 -0.05 -0.01 0.06 0.00 -0.01 -0.01 19 1 -0.10 0.05 0.06 0.26 -0.02 -0.09 0.02 0.04 0.01 20 1 0.09 -0.14 -0.09 0.00 0.13 0.08 -0.05 -0.01 0.01 21 6 0.08 -0.06 -0.07 0.04 -0.02 0.04 -0.04 -0.04 0.01 22 1 0.09 -0.16 -0.06 0.02 -0.07 0.12 0.00 0.02 -0.06 23 1 0.04 -0.03 0.22 -0.01 -0.08 0.00 0.02 -0.03 0.08 24 1 -0.05 0.01 0.00 -0.12 0.03 0.14 0.05 -0.01 -0.08 25 1 0.20 0.05 -0.28 0.01 -0.04 -0.11 -0.05 -0.03 0.09 26 1 -0.04 0.18 -0.01 0.04 -0.08 0.03 -0.05 0.10 0.01 27 1 -0.11 0.11 0.11 -0.02 0.13 -0.01 0.02 -0.11 -0.02 28 6 -0.02 -0.01 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 29 1 -0.05 -0.04 0.00 0.15 -0.02 0.02 -0.03 0.00 0.00 30 1 -0.01 -0.01 0.02 -0.13 -0.12 -0.02 0.03 0.02 0.01 31 1 -0.01 0.01 0.01 0.13 0.00 -0.05 -0.01 0.01 0.01 32 6 -0.02 -0.02 -0.02 -0.02 0.05 0.01 0.01 0.00 0.00 33 1 0.02 0.04 0.02 0.00 -0.03 0.20 -0.01 0.00 -0.03 34 1 0.01 -0.03 -0.13 0.06 -0.08 0.08 -0.01 0.01 0.01 35 1 0.05 0.01 0.01 0.03 -0.06 -0.14 -0.01 0.00 0.00 36 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.01 37 1 -0.31 0.02 0.02 -0.18 0.00 0.00 0.15 0.01 -0.01 38 1 0.19 0.03 0.00 0.34 0.05 -0.03 0.01 0.01 0.01 39 1 -0.07 0.07 -0.12 -0.01 -0.01 0.02 0.05 -0.05 0.10 40 1 0.07 -0.09 0.08 -0.04 0.06 -0.08 -0.02 0.01 -0.05 41 1 -0.03 0.11 0.12 0.10 -0.21 -0.11 0.00 0.00 -0.01 42 1 0.05 -0.09 -0.11 0.01 0.01 0.06 -0.04 0.09 0.04 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 45 6 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.03 -0.03 -0.11 46 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.04 0.11 47 1 0.04 0.00 -0.01 -0.02 -0.03 -0.04 0.02 -0.12 -0.15 48 1 0.03 0.03 0.03 0.07 0.05 0.05 0.44 0.29 0.32 49 1 0.04 -0.06 -0.05 0.03 -0.06 -0.04 0.24 -0.40 -0.24 50 1 0.00 0.03 0.03 0.04 -0.03 0.00 0.08 0.05 0.13 51 1 -0.07 0.01 -0.19 -0.10 0.08 0.01 -0.02 0.09 0.22 52 1 0.00 -0.09 -0.39 -0.03 -0.05 -0.17 0.11 0.04 -0.08 53 1 -0.03 0.07 0.06 -0.06 0.11 0.19 0.04 0.06 -0.13 79 80 81 A A A Frequencies -- 1178.3432 1180.8192 1191.0473 Red. masses -- 1.6271 1.9056 2.2025 Frc consts -- 1.3311 1.5655 1.8409 IR Inten -- 0.8044 11.3582 7.3235 Dip. str. -- 2.7235 38.3738 24.5299 Rot. str. -- -4.3803 -7.3255 -9.2426 E-M angle -- 108.4725 142.1025 104.1946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.01 0.12 0.05 0.04 -0.01 0.14 -0.03 2 6 -0.01 0.01 0.02 0.02 0.00 -0.05 0.01 -0.04 0.08 3 6 -0.03 -0.01 0.05 0.01 0.01 -0.03 0.04 -0.05 -0.06 4 6 0.02 0.00 -0.01 -0.03 -0.01 0.02 0.02 0.01 -0.05 5 6 0.00 -0.01 -0.02 -0.03 0.02 0.03 -0.01 0.01 0.04 6 6 -0.01 0.00 -0.02 0.01 -0.02 0.04 -0.01 0.02 -0.04 7 6 0.01 0.00 0.03 0.02 -0.01 -0.03 0.00 0.01 -0.05 8 6 -0.05 -0.04 -0.02 -0.02 -0.01 0.04 -0.01 -0.03 0.07 9 6 0.01 -0.02 0.00 -0.10 0.03 -0.02 0.08 -0.04 0.03 10 6 0.05 0.10 0.02 0.10 0.06 -0.04 -0.02 0.08 -0.10 11 6 0.05 0.03 -0.03 0.03 0.03 -0.05 0.02 0.02 -0.09 12 6 -0.04 -0.03 0.01 -0.02 -0.03 0.01 0.02 0.01 0.05 13 6 -0.03 -0.04 0.00 -0.02 -0.03 0.00 0.00 -0.03 0.03 14 6 0.03 0.02 0.01 0.02 0.02 0.03 -0.02 0.01 -0.05 15 8 -0.01 0.01 0.01 0.02 0.00 0.00 -0.01 0.01 0.01 16 1 -0.12 -0.14 -0.08 0.00 -0.07 0.08 0.01 0.04 -0.31 17 1 0.13 0.06 -0.03 -0.18 -0.07 0.04 -0.11 -0.04 0.05 18 1 -0.07 -0.06 -0.01 0.13 0.06 -0.01 0.04 0.06 0.06 19 1 0.09 0.13 0.02 0.01 -0.06 -0.03 0.04 -0.10 -0.05 20 1 -0.02 0.05 -0.01 -0.10 -0.13 0.04 -0.08 0.02 0.09 21 6 -0.03 -0.05 -0.01 -0.05 -0.04 0.01 0.02 -0.04 0.04 22 1 0.04 -0.05 -0.07 0.01 -0.01 -0.06 0.04 -0.13 0.14 23 1 0.01 0.06 0.08 0.01 0.04 0.05 0.00 -0.09 0.04 24 1 0.04 -0.01 -0.08 0.12 0.02 -0.15 -0.23 -0.06 0.25 25 1 -0.04 -0.03 0.08 -0.13 -0.07 0.19 0.08 0.00 -0.18 26 1 -0.03 0.11 -0.03 -0.04 0.09 -0.01 0.06 -0.09 0.01 27 1 0.01 -0.11 -0.01 0.06 -0.18 -0.05 -0.07 0.18 0.04 28 6 0.02 0.01 -0.01 -0.04 -0.01 0.00 0.01 -0.05 0.02 29 1 0.00 -0.02 0.01 0.00 -0.03 0.00 -0.05 0.11 -0.04 30 1 0.04 0.02 0.03 -0.09 -0.07 -0.02 0.09 0.11 -0.06 31 1 0.06 0.04 0.02 -0.03 -0.04 -0.03 -0.22 -0.07 -0.01 32 6 0.03 0.03 0.00 -0.06 -0.02 -0.01 0.00 -0.06 0.01 33 1 -0.04 -0.07 -0.04 0.06 0.09 0.12 0.04 0.09 -0.11 34 1 -0.01 0.02 0.16 0.05 -0.07 -0.26 -0.06 0.08 -0.15 35 1 -0.07 -0.04 -0.08 0.12 0.02 0.02 0.01 0.08 0.20 36 6 0.02 0.02 -0.04 0.00 -0.01 0.02 -0.04 0.01 0.04 37 1 0.20 -0.01 -0.02 -0.02 0.09 0.00 0.06 -0.08 0.01 38 1 0.03 0.04 0.02 0.29 -0.04 -0.07 -0.23 0.05 0.08 39 1 0.13 -0.14 0.29 -0.12 0.13 -0.20 0.11 -0.09 0.09 40 1 -0.10 0.07 -0.24 0.11 -0.11 0.20 -0.01 0.06 0.08 41 1 0.07 -0.17 -0.13 -0.03 0.15 0.16 -0.12 0.16 0.00 42 1 -0.11 0.25 0.17 0.06 -0.13 -0.14 0.00 -0.03 0.04 43 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.02 0.06 0.01 0.01 0.03 0.00 0.01 0.02 46 6 0.01 -0.02 -0.06 0.00 -0.01 -0.03 0.00 0.00 -0.02 47 1 0.03 0.08 0.10 0.02 0.05 0.06 0.00 0.02 0.02 48 1 -0.26 -0.16 -0.18 -0.16 -0.10 -0.10 -0.09 -0.06 -0.07 49 1 -0.15 0.25 0.14 -0.09 0.15 0.08 -0.04 0.06 0.03 50 1 -0.06 0.00 -0.06 -0.03 -0.01 -0.03 0.00 -0.02 -0.03 51 1 -0.02 0.08 0.18 -0.01 0.09 0.26 -0.10 0.11 0.10 52 1 0.10 0.02 -0.13 0.11 0.04 -0.03 0.02 -0.03 -0.21 53 1 0.04 0.07 -0.12 0.05 0.05 -0.14 -0.04 0.14 0.12 82 83 84 A A A Frequencies -- 1201.8467 1222.3309 1239.5607 Red. masses -- 1.7221 1.6899 1.3061 Frc consts -- 1.4656 1.4876 1.1824 IR Inten -- 6.3822 0.9821 12.0101 Dip. str. -- 21.1852 3.2055 38.6531 Rot. str. -- 0.0099 -3.4639 1.4544 E-M angle -- 89.9855 109.5675 88.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.10 0.06 0.02 -0.10 0.16 0.04 -0.02 0.00 2 6 -0.03 0.01 0.00 0.01 0.05 0.06 0.00 0.01 0.04 3 6 -0.04 -0.04 0.03 0.01 -0.01 -0.02 0.04 -0.01 -0.05 4 6 0.02 0.01 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 5 6 -0.05 0.01 0.00 0.00 0.01 -0.01 -0.04 -0.02 0.07 6 6 -0.01 -0.04 0.00 -0.03 -0.02 -0.01 -0.01 0.00 -0.01 7 6 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.04 8 6 0.02 0.02 -0.01 0.01 0.01 0.03 -0.02 0.00 -0.03 9 6 0.02 0.04 -0.01 0.01 0.01 0.00 0.03 -0.02 0.01 10 6 -0.03 -0.07 0.03 0.00 -0.01 -0.03 -0.04 -0.01 0.02 11 6 -0.02 -0.02 0.03 -0.01 0.00 -0.02 0.02 0.00 0.02 12 6 0.01 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 0.00 13 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 14 6 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 15 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.28 -0.38 -0.10 0.04 0.21 -0.48 0.03 0.12 -0.30 17 1 -0.08 0.02 0.00 -0.16 0.03 -0.01 0.08 0.05 0.06 18 1 0.04 0.01 -0.01 0.17 0.08 -0.03 -0.42 -0.20 0.08 19 1 0.06 0.02 -0.02 -0.18 -0.12 0.00 0.46 0.15 -0.08 20 1 0.04 0.03 -0.02 -0.06 -0.12 0.02 0.04 0.30 0.00 21 6 0.01 0.03 -0.01 0.00 0.00 0.01 0.02 0.01 -0.01 22 1 -0.02 0.04 0.00 0.01 -0.04 0.06 -0.03 0.15 -0.15 23 1 -0.01 0.01 -0.04 0.00 -0.03 0.00 0.01 0.00 0.04 24 1 0.01 0.00 0.00 -0.08 -0.04 0.08 0.14 0.12 -0.13 25 1 0.01 0.02 -0.01 0.04 0.02 -0.05 -0.08 -0.06 0.06 26 1 0.01 -0.03 0.00 0.03 -0.06 -0.01 -0.09 0.13 0.08 27 1 0.00 0.02 0.01 -0.04 0.07 0.03 0.11 -0.16 -0.12 28 6 -0.04 -0.03 -0.01 -0.01 0.03 -0.07 -0.01 0.01 0.00 29 1 -0.07 -0.03 0.00 -0.13 -0.21 0.05 0.02 -0.02 0.01 30 1 -0.04 -0.03 0.01 0.00 -0.05 0.17 -0.04 -0.04 0.00 31 1 -0.07 -0.02 0.00 0.22 0.15 0.09 0.02 -0.01 -0.02 32 6 -0.06 -0.04 -0.02 0.00 0.06 -0.06 -0.02 0.01 0.00 33 1 0.06 0.11 0.05 -0.05 -0.11 0.06 0.01 0.01 0.08 34 1 0.03 -0.05 -0.30 0.06 -0.09 0.12 0.02 -0.04 -0.01 35 1 0.12 0.02 0.04 -0.03 -0.12 -0.30 0.03 -0.01 -0.04 36 6 0.02 0.03 -0.03 -0.02 0.02 -0.02 -0.03 0.01 0.01 37 1 0.18 0.04 -0.03 -0.04 -0.01 -0.01 0.02 -0.02 0.00 38 1 0.23 0.01 -0.01 0.15 0.05 0.02 -0.10 0.00 0.02 39 1 0.17 -0.18 0.37 0.13 -0.12 0.16 0.03 -0.02 0.01 40 1 -0.08 0.05 -0.20 0.07 -0.10 0.12 0.08 -0.07 0.19 41 1 0.02 -0.07 -0.09 -0.09 0.18 0.09 -0.03 0.07 0.04 42 1 -0.13 0.29 0.20 0.01 -0.02 -0.07 0.01 -0.05 -0.05 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 46 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 47 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 48 1 0.03 0.02 0.02 -0.02 -0.01 -0.01 0.03 0.03 0.02 49 1 0.02 -0.03 -0.01 0.01 -0.02 -0.01 -0.02 0.05 0.03 50 1 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.01 51 1 0.03 -0.07 -0.13 -0.01 0.01 0.02 -0.01 -0.02 -0.08 52 1 -0.06 -0.01 0.09 -0.01 0.00 -0.01 -0.03 -0.02 0.01 53 1 -0.02 -0.05 0.05 -0.01 0.00 0.03 -0.01 -0.01 0.03 85 86 87 A A A Frequencies -- 1244.3867 1260.4686 1264.9315 Red. masses -- 1.1965 1.2947 1.4270 Frc consts -- 1.0916 1.2119 1.3453 IR Inten -- 8.9248 4.6601 0.7592 Dip. str. -- 28.6122 14.7492 2.3943 Rot. str. -- -7.2700 -3.7959 4.8009 E-M angle -- 114.3983 96.6854 77.2913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 -0.04 0.02 0.02 -0.09 0.02 -0.05 2 6 0.01 -0.02 0.02 0.00 -0.01 0.02 0.04 -0.01 0.08 3 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.03 0.00 -0.04 4 6 0.06 0.01 -0.02 -0.02 0.00 -0.01 -0.03 -0.04 -0.03 5 6 0.00 0.00 -0.01 0.03 0.00 -0.02 0.02 -0.01 0.02 6 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.06 -0.02 -0.02 7 6 0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.01 8 6 0.01 0.00 0.01 0.02 0.00 0.02 0.01 0.01 0.00 9 6 -0.03 0.02 -0.01 0.02 0.00 0.01 0.00 0.04 -0.01 10 6 -0.02 -0.01 -0.01 -0.04 -0.04 -0.05 -0.01 0.00 0.01 11 6 0.01 0.01 0.00 0.05 0.02 -0.04 -0.03 -0.01 0.02 12 6 -0.01 -0.02 -0.01 -0.04 -0.01 0.00 0.02 0.00 -0.01 13 6 0.02 0.00 0.01 0.03 0.02 0.06 0.00 0.00 -0.03 14 6 0.00 0.00 0.01 -0.02 -0.02 -0.02 0.00 0.02 0.02 15 8 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 16 1 0.09 0.07 0.18 -0.06 -0.10 -0.02 -0.10 -0.19 -0.13 17 1 -0.03 0.02 -0.01 -0.08 -0.02 -0.02 0.04 -0.01 0.02 18 1 -0.02 -0.01 0.01 0.09 0.05 -0.02 -0.07 -0.02 0.01 19 1 -0.08 -0.05 0.00 -0.22 -0.11 0.03 0.02 -0.03 -0.01 20 1 -0.04 0.01 0.02 -0.25 -0.02 0.07 0.10 -0.01 -0.02 21 6 0.01 0.00 0.01 0.02 0.01 0.01 0.00 0.00 0.00 22 1 -0.02 0.08 -0.08 -0.07 0.25 -0.20 0.02 -0.11 0.08 23 1 0.01 0.01 0.02 0.08 -0.23 0.24 -0.05 0.16 -0.15 24 1 0.12 0.10 -0.11 0.08 0.13 -0.03 0.01 -0.01 -0.04 25 1 -0.08 -0.05 0.07 0.06 0.01 -0.13 -0.09 -0.05 0.12 26 1 -0.06 0.09 0.06 -0.21 0.27 0.26 0.10 -0.12 -0.13 27 1 0.10 -0.14 -0.11 0.19 -0.18 -0.22 -0.04 0.01 0.06 28 6 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.02 29 1 -0.02 0.05 -0.01 -0.04 0.00 0.00 0.01 0.08 -0.02 30 1 0.06 0.06 -0.01 0.04 0.03 0.02 0.06 0.07 -0.04 31 1 -0.05 0.00 0.02 -0.01 0.02 0.03 -0.06 -0.02 0.00 32 6 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 33 1 -0.01 -0.01 -0.06 -0.01 -0.02 -0.06 -0.01 -0.01 -0.05 34 1 -0.03 0.04 0.04 -0.02 0.03 0.02 -0.04 0.06 0.08 35 1 -0.04 0.02 0.04 -0.04 0.00 0.00 -0.06 0.02 0.05 36 6 -0.05 -0.01 0.00 0.04 0.00 0.01 0.00 0.03 0.02 37 1 -0.30 -0.03 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 38 1 0.40 0.08 -0.01 0.10 0.03 0.01 0.64 0.15 0.00 39 1 0.22 -0.25 0.26 -0.13 0.15 -0.17 -0.09 0.13 -0.15 40 1 -0.16 0.24 -0.17 0.05 -0.10 0.03 0.16 -0.20 0.26 41 1 -0.21 0.31 0.08 0.11 -0.18 -0.08 0.06 -0.05 0.02 42 1 0.14 -0.25 -0.02 -0.11 0.19 0.07 -0.13 0.23 0.06 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 47 1 0.01 0.01 0.01 0.04 0.02 0.02 -0.03 -0.01 -0.02 48 1 0.01 0.01 0.01 0.02 0.02 0.01 -0.01 -0.01 0.00 49 1 -0.01 0.02 0.01 -0.03 0.05 0.03 0.02 -0.03 -0.02 50 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 51 1 -0.02 0.00 -0.03 -0.02 -0.01 -0.07 -0.01 0.00 -0.01 52 1 -0.03 -0.01 0.00 -0.06 -0.02 0.02 0.00 0.00 -0.01 53 1 0.00 -0.01 0.03 -0.03 0.00 0.09 0.00 0.00 -0.01 88 89 90 A A A Frequencies -- 1280.1074 1282.1697 1290.4337 Red. masses -- 1.6732 1.2950 1.5096 Frc consts -- 1.6155 1.2544 1.4811 IR Inten -- 8.4610 6.7106 4.9463 Dip. str. -- 26.3683 20.8798 15.2915 Rot. str. -- 17.1321 -38.5064 -22.4074 E-M angle -- 65.1545 124.2369 137.7941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.14 0.01 0.00 -0.01 0.04 -0.03 -0.07 2 6 -0.03 -0.06 -0.01 0.00 0.00 0.00 -0.01 0.04 0.00 3 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 0.01 0.02 4 6 -0.01 0.05 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 5 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.02 6 6 0.03 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 7 6 0.04 0.02 -0.03 0.00 0.00 0.00 -0.02 0.01 0.01 8 6 0.02 0.00 0.01 0.00 -0.01 -0.01 0.04 -0.02 0.02 9 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.04 -0.02 0.01 10 6 -0.05 0.04 -0.01 0.00 0.00 -0.01 -0.08 0.03 -0.05 11 6 -0.04 0.00 0.02 0.00 0.02 0.01 -0.04 0.00 0.02 12 6 0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 -0.04 -0.01 13 6 0.03 -0.01 -0.02 0.00 0.00 0.01 0.05 -0.01 0.00 14 6 0.00 0.03 0.04 0.01 0.00 0.00 0.00 0.04 0.03 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 16 1 0.06 0.08 0.03 0.00 0.00 0.00 -0.06 -0.04 -0.02 17 1 -0.22 0.00 0.01 0.01 0.01 0.00 0.08 -0.01 -0.02 18 1 -0.21 -0.11 0.02 -0.04 -0.02 0.00 0.25 0.14 -0.04 19 1 -0.05 -0.10 -0.02 0.01 0.01 0.00 -0.23 -0.14 0.03 20 1 0.01 0.02 0.01 -0.06 0.00 0.01 0.08 -0.05 0.01 21 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.03 -0.01 0.02 22 1 0.02 -0.11 0.06 0.02 -0.05 -0.01 0.03 -0.13 0.04 23 1 -0.07 0.28 -0.21 0.00 0.01 0.02 -0.08 0.37 -0.23 24 1 0.08 0.07 -0.10 0.03 0.04 -0.03 0.06 0.11 -0.04 25 1 -0.23 -0.15 0.22 0.02 0.01 -0.01 -0.19 -0.16 0.14 26 1 0.07 -0.07 -0.10 -0.06 0.10 0.05 -0.03 0.08 0.00 27 1 0.06 -0.14 -0.05 0.06 -0.08 -0.06 0.19 -0.28 -0.21 28 6 0.01 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 0.02 29 1 -0.16 -0.08 0.00 0.01 0.00 0.00 0.09 0.02 0.00 30 1 0.07 0.02 0.11 -0.01 0.00 -0.01 -0.06 -0.03 -0.05 31 1 0.01 0.10 0.09 0.00 -0.01 -0.01 0.02 -0.05 -0.05 32 6 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.02 33 1 -0.02 -0.03 -0.12 0.00 0.00 0.01 0.02 0.02 0.08 34 1 -0.02 0.03 -0.05 0.00 0.00 0.00 0.02 -0.03 0.01 35 1 -0.05 -0.03 -0.06 0.01 0.00 0.00 0.05 0.02 0.02 36 6 0.05 -0.04 0.04 0.00 0.00 0.00 -0.02 0.03 -0.05 37 1 -0.16 -0.04 0.02 0.01 0.00 0.00 0.01 -0.02 0.00 38 1 -0.10 0.00 0.01 -0.04 -0.01 0.00 -0.27 -0.05 0.01 39 1 -0.15 0.14 -0.18 0.01 -0.01 0.01 0.10 -0.09 0.13 40 1 -0.14 0.15 -0.26 0.01 -0.01 0.01 0.13 -0.17 0.19 41 1 0.11 -0.28 -0.22 -0.01 0.01 0.01 -0.01 0.05 0.08 42 1 -0.02 0.01 0.05 0.00 0.00 0.00 -0.02 0.07 0.02 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.10 0.03 0.05 0.00 0.00 -0.01 46 6 0.00 0.00 0.00 -0.07 0.07 0.04 0.01 -0.01 0.00 47 1 -0.02 0.00 -0.01 -0.32 -0.17 -0.20 -0.01 0.00 -0.01 48 1 0.00 0.00 0.01 -0.36 -0.28 -0.28 0.02 0.02 0.05 49 1 0.01 -0.02 -0.01 0.21 -0.43 -0.25 -0.02 0.03 0.01 50 1 0.00 0.00 0.00 0.23 -0.30 -0.17 -0.04 0.07 0.05 51 1 -0.05 0.04 -0.01 0.00 0.00 -0.01 -0.08 0.05 -0.03 52 1 -0.01 -0.02 -0.08 -0.01 0.00 0.01 -0.04 -0.04 -0.08 53 1 -0.01 0.04 0.03 0.00 0.00 0.01 -0.02 0.06 0.08 91 92 93 A A A Frequencies -- 1301.1273 1307.6903 1315.7823 Red. masses -- 1.2826 1.3539 1.2285 Frc consts -- 1.2793 1.3641 1.2532 IR Inten -- 0.0920 25.2422 11.2614 Dip. str. -- 0.2821 77.0070 34.1442 Rot. str. -- 2.2912 26.8796 16.4135 E-M angle -- 65.1934 70.2065 68.6512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.00 -0.03 -0.02 0.00 -0.01 0.00 2 6 -0.01 -0.04 0.01 0.07 0.06 0.00 0.03 0.02 0.01 3 6 0.01 -0.01 -0.04 0.00 0.02 0.02 -0.01 0.01 0.00 4 6 -0.01 0.04 0.00 -0.02 -0.01 -0.02 -0.02 0.02 0.00 5 6 -0.01 0.03 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 6 6 0.00 0.01 0.00 -0.07 -0.03 0.00 -0.02 -0.01 0.00 7 6 -0.08 -0.04 -0.01 0.02 0.01 -0.01 -0.06 -0.02 0.00 8 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.04 0.00 9 6 -0.02 0.01 0.00 0.04 0.00 0.00 0.03 -0.01 0.01 10 6 0.02 -0.01 -0.01 0.00 -0.02 0.00 -0.06 0.03 0.00 11 6 0.00 0.00 0.04 -0.02 0.00 0.01 0.03 0.01 0.01 12 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 13 6 -0.01 0.00 0.03 0.00 0.00 0.02 0.02 0.00 -0.04 14 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.01 0.03 15 8 0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 16 1 0.06 0.07 -0.04 -0.13 -0.23 -0.13 -0.06 -0.10 -0.12 17 1 0.19 -0.04 0.02 -0.13 -0.01 -0.01 0.10 -0.03 -0.01 18 1 0.46 0.29 0.03 -0.06 -0.03 0.01 0.36 0.22 0.01 19 1 0.29 0.19 -0.03 -0.04 -0.03 -0.01 0.06 0.06 -0.01 20 1 0.41 0.13 -0.06 0.04 0.06 0.00 0.08 0.15 0.02 21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 22 1 0.05 -0.11 -0.01 0.05 -0.15 0.05 -0.12 0.36 -0.14 23 1 -0.05 0.18 -0.09 -0.05 0.18 -0.11 0.08 -0.23 0.15 24 1 -0.06 0.01 0.08 -0.07 -0.01 0.09 0.13 0.06 -0.17 25 1 0.16 0.08 -0.18 0.09 0.04 -0.11 -0.26 -0.14 0.28 26 1 -0.12 0.20 0.10 -0.07 0.13 0.06 0.14 -0.25 -0.13 27 1 0.09 -0.09 -0.11 0.08 -0.10 -0.10 -0.11 0.13 0.14 28 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 29 1 -0.04 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 30 1 0.02 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 31 1 0.00 0.03 0.03 0.01 -0.01 -0.01 0.01 0.00 0.00 32 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 33 1 -0.01 -0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.01 34 1 0.00 0.01 -0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 35 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.01 36 6 0.00 -0.01 0.01 0.03 -0.06 0.07 0.01 -0.02 0.03 37 1 -0.09 -0.02 0.01 0.44 0.11 -0.04 0.12 0.02 -0.01 38 1 0.12 0.03 -0.01 0.03 0.00 0.01 -0.02 0.00 0.01 39 1 -0.02 0.01 -0.02 -0.15 0.13 -0.20 -0.05 0.04 -0.07 40 1 -0.03 0.05 -0.03 -0.22 0.26 -0.31 -0.08 0.10 -0.12 41 1 0.06 -0.14 -0.11 -0.12 0.25 0.14 -0.01 0.01 0.00 42 1 0.03 -0.09 -0.01 0.08 -0.18 -0.20 0.06 -0.14 -0.11 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 47 1 -0.05 -0.03 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 48 1 -0.02 -0.01 0.02 0.01 0.01 0.03 -0.03 -0.02 -0.04 49 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.02 -0.03 -0.02 50 1 -0.04 0.07 0.05 -0.02 0.05 0.03 0.02 -0.04 -0.03 51 1 0.03 -0.01 0.01 0.01 -0.02 -0.01 -0.06 0.04 -0.02 52 1 0.01 0.01 0.02 0.01 0.01 0.02 -0.02 -0.03 -0.04 53 1 0.00 -0.02 0.00 -0.02 0.01 0.03 -0.01 0.05 0.04 94 95 96 A A A Frequencies -- 1323.4192 1330.1511 1346.2459 Red. masses -- 1.2072 1.3915 1.6255 Frc consts -- 1.2458 1.4506 1.7358 IR Inten -- 33.7984 1.2277 0.8581 Dip. str. -- 101.8841 3.6821 2.5430 Rot. str. -- -31.7897 17.0672 -11.4408 E-M angle -- 166.9611 17.0551 147.4274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.02 -0.09 0.03 0.10 2 6 -0.01 0.00 0.00 -0.06 0.00 0.01 0.02 0.05 -0.11 3 6 0.00 0.00 0.00 0.01 0.00 0.02 0.05 -0.03 -0.04 4 6 0.01 -0.01 -0.01 0.06 -0.11 -0.08 0.02 -0.04 0.01 5 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 0.02 6 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 7 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.01 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 0.02 12 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 -0.05 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.01 0.03 0.02 0.13 0.28 0.11 -0.09 -0.23 0.43 17 1 -0.04 0.01 0.00 -0.17 0.00 -0.01 -0.14 0.04 0.02 18 1 -0.05 -0.03 0.00 0.11 0.07 0.02 -0.05 -0.01 0.02 19 1 0.00 0.00 0.00 0.10 0.06 -0.02 0.10 0.00 -0.03 20 1 -0.05 -0.02 0.01 0.14 0.03 -0.02 0.26 -0.04 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 1 -0.02 0.09 -0.04 -0.02 0.06 -0.04 -0.10 0.32 -0.17 23 1 0.01 -0.05 0.02 0.00 0.01 0.00 -0.01 0.15 -0.03 24 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.17 -0.07 0.19 25 1 -0.02 -0.01 0.02 -0.02 -0.01 0.02 -0.06 -0.04 0.05 26 1 0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.04 27 1 -0.04 0.06 0.04 0.00 0.01 0.00 0.00 0.05 -0.02 28 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 0.00 -0.03 29 1 0.00 0.00 0.00 0.04 -0.02 0.01 -0.13 -0.03 0.01 30 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.04 -0.03 0.08 31 1 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.09 0.07 0.07 32 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 -0.02 33 1 0.00 0.00 0.00 0.01 0.00 0.06 -0.02 -0.06 -0.06 34 1 0.00 0.00 0.00 0.02 -0.03 0.01 -0.04 0.06 0.02 35 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.12 -0.01 -0.01 36 6 0.00 0.00 0.00 0.03 -0.01 0.06 -0.03 0.03 -0.02 37 1 -0.02 0.00 0.00 -0.15 -0.03 0.01 0.26 0.10 -0.02 38 1 0.00 0.00 0.00 -0.03 0.02 0.02 -0.16 -0.05 0.00 39 1 -0.01 0.01 -0.01 -0.15 0.16 -0.15 0.09 -0.07 0.08 40 1 0.00 0.00 0.00 -0.11 0.13 -0.15 0.11 -0.11 0.19 41 1 -0.01 0.03 0.01 -0.17 0.34 0.17 -0.08 0.19 0.15 42 1 -0.02 0.05 0.03 -0.25 0.52 0.30 -0.02 0.09 0.03 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.05 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.01 -0.09 0.00 0.00 0.01 0.00 0.00 0.01 0.00 47 1 -0.43 -0.35 -0.40 0.04 0.03 0.04 0.00 0.01 0.01 48 1 -0.12 -0.02 0.09 0.00 0.00 -0.01 -0.02 -0.01 -0.01 49 1 -0.09 0.08 -0.11 0.01 -0.01 0.01 0.01 -0.02 -0.01 50 1 -0.24 0.50 0.36 0.02 -0.05 -0.04 0.01 -0.03 -0.02 51 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.03 52 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 53 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.03 0.03 97 98 99 A A A Frequencies -- 1348.2242 1367.0319 1377.1375 Red. masses -- 1.3104 1.3024 1.3219 Frc consts -- 1.4034 1.4340 1.4771 IR Inten -- 2.2607 2.9504 3.0044 Dip. str. -- 6.6893 8.6100 8.7033 Rot. str. -- 10.8653 -21.5739 -18.1812 E-M angle -- 44.6205 144.7618 140.7112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 0.01 0.00 -0.01 0.03 0.00 -0.02 2 6 0.01 0.02 -0.05 0.00 0.01 0.02 -0.02 -0.07 -0.03 3 6 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.01 0.01 0.03 4 6 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 5 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.01 0.02 0.00 0.00 -0.08 0.01 0.01 7 6 -0.03 0.00 -0.02 0.05 0.03 -0.04 0.02 0.02 -0.02 8 6 0.03 -0.04 0.00 -0.07 -0.03 0.03 -0.01 -0.05 0.01 9 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 10 6 -0.01 -0.02 0.02 0.00 0.00 -0.02 0.01 0.00 0.04 11 6 -0.01 -0.01 -0.02 0.02 -0.01 0.02 0.00 0.02 0.00 12 6 -0.01 0.07 -0.03 -0.03 0.03 0.00 0.02 -0.04 0.01 13 6 -0.04 -0.02 0.03 -0.01 0.03 0.00 -0.01 -0.02 0.01 14 6 0.03 0.02 0.04 0.05 -0.07 -0.03 -0.02 0.03 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 -0.04 -0.10 0.21 -0.05 -0.06 -0.06 0.29 0.40 0.08 17 1 -0.04 0.01 0.01 -0.13 0.00 -0.01 -0.09 -0.01 -0.01 18 1 0.11 0.09 0.00 -0.08 -0.03 -0.03 0.01 0.02 -0.03 19 1 0.04 -0.04 -0.03 -0.31 -0.30 -0.01 -0.22 -0.20 -0.01 20 1 -0.21 0.45 0.12 0.60 0.29 -0.04 0.00 0.47 0.09 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 22 1 0.14 -0.43 0.21 0.03 -0.09 0.03 -0.09 0.21 -0.08 23 1 0.01 -0.22 0.05 0.02 -0.05 0.09 0.00 0.15 -0.05 24 1 0.29 0.13 -0.33 0.09 0.02 -0.10 -0.04 -0.01 0.03 25 1 0.09 0.06 -0.07 -0.11 -0.02 0.15 0.11 0.06 -0.11 26 1 0.05 -0.03 -0.08 -0.16 0.24 0.18 0.09 -0.13 -0.10 27 1 -0.02 -0.06 0.05 -0.14 0.21 0.19 0.02 -0.02 -0.05 28 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 29 1 -0.06 -0.02 0.00 0.02 0.01 0.00 0.03 -0.01 0.00 30 1 0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.02 -0.02 31 1 -0.04 0.03 0.03 0.01 -0.01 0.00 0.04 -0.02 -0.03 32 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 33 1 -0.01 -0.03 -0.02 0.01 0.00 0.02 0.00 0.03 -0.02 34 1 -0.02 0.03 0.01 0.00 -0.01 0.01 0.01 0.01 -0.05 35 1 -0.05 -0.01 -0.01 0.01 0.01 0.01 0.02 -0.02 -0.02 36 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 37 1 0.10 0.04 -0.01 -0.10 -0.04 0.01 0.36 0.12 -0.02 38 1 -0.11 -0.03 0.00 -0.03 -0.02 -0.01 0.19 0.08 0.02 39 1 0.03 -0.02 0.03 0.02 -0.01 -0.01 0.03 -0.03 0.04 40 1 0.04 -0.05 0.09 0.02 -0.05 0.01 0.04 -0.05 0.05 41 1 -0.05 0.12 0.09 0.01 -0.03 -0.02 0.07 -0.09 -0.03 42 1 -0.03 0.09 0.04 0.00 -0.01 -0.02 0.00 -0.03 0.05 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 49 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 50 1 -0.02 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 51 1 -0.02 -0.01 -0.05 -0.01 0.00 0.00 0.03 -0.01 0.02 52 1 -0.01 0.00 0.03 0.01 0.00 0.00 0.05 0.02 0.07 53 1 0.00 0.01 0.00 -0.01 0.01 0.02 -0.03 0.03 0.03 100 101 102 A A A Frequencies -- 1380.3590 1389.2828 1396.6970 Red. masses -- 1.3632 1.3637 1.3681 Frc consts -- 1.5304 1.5508 1.5724 IR Inten -- 13.7881 1.1860 2.9327 Dip. str. -- 39.8492 3.4056 8.3767 Rot. str. -- 5.6127 -2.9383 1.7711 E-M angle -- 78.0530 116.3641 83.7474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 2 6 -0.01 -0.05 -0.04 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.04 0.00 -0.09 4 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 -0.02 5 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 0.03 6 6 -0.08 0.00 0.01 -0.03 0.00 0.00 0.02 0.00 0.00 7 6 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.05 0.03 0.01 8 6 0.02 0.03 -0.01 -0.06 0.04 0.01 -0.01 -0.02 0.00 9 6 0.05 -0.01 0.01 0.03 -0.01 0.00 -0.02 0.00 0.00 10 6 -0.05 0.01 -0.02 -0.01 0.01 -0.06 0.02 0.01 0.04 11 6 0.00 -0.02 -0.01 0.03 -0.02 0.04 0.01 0.00 0.00 12 6 -0.02 0.05 -0.01 -0.01 0.05 -0.05 0.00 0.02 -0.03 13 6 0.04 0.03 -0.03 -0.01 -0.02 0.03 0.04 0.01 -0.04 14 6 0.04 -0.06 -0.01 -0.05 0.06 0.06 -0.04 0.02 0.03 15 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.24 0.31 0.13 0.07 0.09 0.04 -0.05 -0.07 0.01 17 1 0.19 -0.01 0.01 -0.07 0.01 0.00 0.59 -0.04 0.03 18 1 0.01 -0.01 -0.01 -0.09 -0.06 0.01 -0.02 -0.05 -0.09 19 1 0.09 0.10 0.01 -0.02 -0.01 0.00 -0.25 -0.20 0.03 20 1 -0.06 -0.30 -0.05 0.51 -0.32 -0.15 0.02 0.20 0.04 21 6 0.01 -0.01 -0.01 0.00 0.00 0.03 0.00 -0.01 -0.03 22 1 0.09 -0.27 0.13 0.04 -0.07 -0.01 -0.01 -0.03 0.03 23 1 0.00 -0.11 0.05 0.07 -0.38 0.16 0.05 -0.17 0.09 24 1 -0.01 -0.02 0.03 0.07 0.02 -0.08 -0.23 -0.12 0.26 25 1 -0.25 -0.12 0.26 0.09 0.02 -0.16 -0.05 -0.04 0.04 26 1 -0.17 0.24 0.21 0.15 -0.24 -0.20 0.02 -0.06 -0.02 27 1 -0.06 0.08 0.11 0.17 -0.28 -0.20 0.13 -0.17 -0.15 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 29 1 -0.03 -0.03 0.01 0.00 0.00 0.00 -0.11 -0.04 0.03 30 1 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.06 -0.10 0.00 31 1 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.12 -0.01 -0.02 32 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.02 0.03 33 1 -0.02 0.01 -0.06 0.01 0.01 0.01 -0.08 -0.01 -0.16 34 1 0.01 0.00 -0.07 -0.01 0.01 0.00 0.07 -0.04 -0.12 35 1 0.01 -0.04 -0.05 0.00 0.00 0.00 0.04 -0.09 -0.13 36 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 37 1 0.39 0.13 -0.02 0.14 0.04 -0.01 -0.10 -0.02 0.00 38 1 0.14 0.08 0.04 0.03 0.03 0.02 -0.03 -0.02 0.00 39 1 0.00 -0.01 0.04 0.01 -0.01 0.01 -0.05 0.04 0.01 40 1 0.01 0.02 0.02 0.01 -0.02 0.01 -0.03 0.07 -0.02 41 1 0.03 0.00 0.02 0.01 -0.02 0.00 -0.02 0.08 0.05 42 1 -0.01 0.00 0.06 0.01 -0.01 0.00 -0.04 0.06 0.05 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 48 1 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 49 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 51 1 -0.04 0.05 0.01 -0.02 -0.04 -0.07 0.05 0.04 0.11 52 1 -0.04 -0.03 0.03 0.00 0.01 -0.13 0.03 0.00 0.10 53 1 -0.04 0.04 0.06 0.04 0.00 -0.04 -0.06 0.01 0.06 103 104 105 A A A Frequencies -- 1398.8467 1418.1055 1430.4072 Red. masses -- 1.3817 1.2915 1.2061 Frc consts -- 1.5929 1.5303 1.4539 IR Inten -- 8.9931 0.7423 4.2818 Dip. str. -- 25.6477 2.0883 11.9419 Rot. str. -- -11.2095 -1.7566 -3.6551 E-M angle -- 102.3737 100.0214 131.5807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 3 6 -0.03 0.00 -0.07 0.02 0.01 0.06 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.02 0.02 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 7 6 0.03 0.01 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 8 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.01 -0.02 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.07 -0.02 0.07 0.00 0.00 0.00 0.02 0.01 -0.02 14 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 15 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 0.04 -0.01 -0.01 -0.05 0.03 0.04 -0.02 17 1 0.45 -0.02 0.02 -0.33 0.03 -0.02 0.02 0.01 0.00 18 1 -0.04 -0.06 -0.05 0.00 0.03 0.05 0.03 0.02 -0.01 19 1 -0.14 -0.07 0.03 0.09 0.07 -0.02 -0.02 -0.03 0.00 20 1 0.04 -0.23 -0.03 0.02 -0.02 -0.01 -0.07 0.13 0.04 21 6 0.00 0.01 0.04 0.00 0.00 -0.02 -0.03 0.03 0.10 22 1 -0.07 0.18 -0.07 0.02 -0.01 -0.01 0.00 -0.02 0.02 23 1 -0.03 0.27 -0.09 -0.01 -0.01 -0.02 0.01 -0.01 0.01 24 1 0.32 0.16 -0.36 0.03 0.01 -0.03 -0.12 -0.03 0.13 25 1 0.16 0.10 -0.17 0.00 0.00 -0.01 -0.05 -0.02 0.09 26 1 0.05 -0.02 -0.06 0.00 0.00 -0.01 -0.04 0.04 0.05 27 1 -0.14 0.20 0.16 -0.01 0.00 0.01 0.02 -0.01 -0.02 28 6 0.02 0.01 0.00 0.07 0.05 0.01 0.04 0.03 0.00 29 1 -0.08 -0.04 0.03 -0.28 -0.13 0.12 -0.17 -0.10 0.07 30 1 -0.05 -0.08 0.00 -0.22 -0.32 -0.04 -0.13 -0.21 0.01 31 1 -0.09 -0.01 -0.02 -0.35 -0.08 -0.12 -0.24 -0.03 -0.06 32 6 -0.01 0.01 0.02 0.01 0.02 0.10 0.00 -0.01 -0.03 33 1 -0.05 0.01 -0.12 -0.13 0.01 -0.34 0.07 0.03 0.12 34 1 0.04 -0.02 -0.09 0.10 0.03 -0.33 -0.05 0.02 0.11 35 1 0.04 -0.07 -0.10 0.00 -0.24 -0.30 0.00 0.06 0.08 36 6 0.01 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 37 1 0.06 0.03 -0.01 -0.07 0.01 -0.01 0.04 0.03 -0.01 38 1 -0.02 0.01 0.02 0.00 0.03 0.04 0.03 0.02 0.02 39 1 -0.03 0.02 0.01 0.00 -0.01 0.00 -0.02 0.01 0.02 40 1 -0.02 0.05 -0.02 0.02 -0.01 0.02 0.01 0.03 0.01 41 1 -0.01 0.06 0.04 0.03 -0.03 0.00 0.04 -0.01 0.01 42 1 -0.02 0.04 0.04 0.01 -0.04 -0.01 0.00 -0.03 0.03 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.05 -0.04 -0.12 0.02 0.04 0.07 -0.03 -0.27 -0.38 52 1 -0.05 -0.01 -0.10 0.00 -0.01 0.05 0.02 0.06 -0.46 53 1 0.07 -0.02 -0.07 -0.05 -0.01 0.08 0.28 -0.10 -0.40 106 107 108 A A A Frequencies -- 1435.3874 1473.4972 1483.0918 Red. masses -- 1.2054 1.0814 1.0835 Frc consts -- 1.4633 1.3834 1.4042 IR Inten -- 10.2773 4.9515 0.2064 Dip. str. -- 28.5640 13.4058 0.5553 Rot. str. -- 2.9801 6.4277 -3.1698 E-M angle -- 84.5882 76.2111 137.5549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 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 0.01 0.02 0.00 0.01 0.03 13 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.05 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 -0.05 0.02 0.00 0.01 0.00 0.00 0.05 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.02 -0.03 0.06 0.28 19 1 0.02 0.00 -0.01 -0.03 0.01 0.00 -0.20 0.21 0.00 20 1 -0.03 0.06 0.02 0.00 0.01 0.00 0.00 0.02 0.00 21 6 -0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.11 0.00 -0.13 0.20 -0.01 -0.23 23 1 0.00 -0.01 0.00 -0.07 -0.11 -0.09 -0.14 -0.13 -0.21 24 1 -0.05 -0.01 0.06 -0.01 0.01 0.01 -0.03 0.06 0.01 25 1 -0.03 -0.01 0.05 0.00 0.00 0.02 0.04 0.03 0.05 26 1 -0.02 0.02 0.02 0.03 -0.04 0.08 0.10 -0.10 0.23 27 1 0.01 0.00 -0.01 -0.06 -0.06 0.02 -0.18 -0.18 0.07 28 6 -0.07 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 29 1 0.25 0.13 -0.10 0.00 0.00 0.00 0.10 -0.13 0.03 30 1 0.20 0.32 -0.02 0.00 0.00 0.00 0.05 0.03 0.12 31 1 0.36 0.04 0.07 0.00 0.00 0.00 -0.06 -0.05 -0.08 32 6 0.00 0.02 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 33 1 -0.11 0.05 -0.35 0.00 0.00 0.00 0.04 0.02 0.06 34 1 0.08 0.03 -0.31 0.00 0.00 0.00 -0.05 0.07 -0.01 35 1 0.03 -0.25 -0.31 0.00 0.00 0.00 -0.07 -0.01 -0.01 36 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 37 1 -0.02 0.06 -0.02 0.00 0.00 0.00 -0.06 0.22 -0.09 38 1 -0.04 0.02 0.06 0.00 0.00 0.00 -0.04 0.12 0.19 39 1 0.03 -0.01 -0.02 0.01 0.00 0.00 0.23 -0.06 -0.19 40 1 0.00 -0.04 0.00 0.00 -0.01 0.00 -0.10 -0.26 -0.14 41 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.16 0.03 0.11 42 1 0.01 0.02 -0.03 0.00 0.00 0.00 -0.03 -0.11 0.17 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.04 -0.03 -0.06 -0.01 0.00 0.01 46 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 47 1 0.00 0.00 0.00 -0.38 0.49 0.14 0.06 -0.08 -0.02 48 1 0.00 0.00 0.00 -0.26 -0.16 0.54 0.04 0.02 -0.08 49 1 0.00 0.00 0.00 0.05 -0.10 0.23 -0.01 0.03 -0.08 50 1 0.00 0.00 0.00 0.22 0.09 0.07 -0.07 -0.04 -0.03 51 1 0.00 -0.14 -0.18 0.00 0.00 0.00 -0.04 0.04 0.00 52 1 0.01 0.03 -0.25 0.00 0.00 0.00 -0.03 -0.02 0.04 53 1 0.14 -0.08 -0.19 0.00 0.00 0.00 0.01 0.02 -0.02 109 110 111 A A A Frequencies -- 1484.3156 1486.9231 1490.8736 Red. masses -- 1.0791 1.0814 1.0980 Frc consts -- 1.4007 1.4086 1.4379 IR Inten -- 5.5071 2.8957 2.5401 Dip. str. -- 14.8013 7.7692 6.7969 Rot. str. -- -8.7334 -2.5729 4.6353 E-M angle -- 138.7041 101.5430 68.5213 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.04 -0.02 0.02 -0.04 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.01 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 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 6 -0.01 -0.03 0.03 0.00 0.02 -0.02 0.00 -0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.02 -0.05 -0.25 0.00 0.00 0.00 19 1 0.04 -0.01 0.00 0.14 -0.22 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 21 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.19 0.01 0.22 0.10 0.00 -0.12 0.01 -0.01 0.00 23 1 0.14 0.13 0.20 -0.07 -0.07 -0.11 0.00 -0.02 0.00 24 1 0.03 -0.08 0.00 -0.03 0.06 0.01 0.03 -0.07 0.00 25 1 -0.03 -0.03 -0.06 0.04 0.03 0.04 -0.04 -0.04 -0.05 26 1 -0.12 0.13 -0.30 0.08 -0.09 0.20 -0.04 0.04 -0.11 27 1 0.23 0.24 -0.09 -0.16 -0.16 0.06 0.08 0.09 -0.03 28 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.05 -0.11 0.04 -0.12 0.06 0.00 0.02 -0.01 0.00 30 1 0.04 0.04 0.05 -0.03 0.03 -0.17 0.01 0.00 0.02 31 1 -0.01 -0.07 -0.09 0.10 -0.02 -0.01 -0.01 0.00 0.00 32 6 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 33 1 0.04 -0.02 0.12 -0.02 -0.11 0.11 0.01 0.02 -0.01 34 1 -0.06 0.11 -0.06 0.00 0.04 -0.08 -0.01 0.00 0.01 35 1 -0.18 -0.02 0.00 -0.18 0.01 0.04 0.01 0.00 -0.01 36 6 0.00 0.01 0.01 0.01 -0.03 -0.03 0.00 0.00 0.00 37 1 -0.12 0.39 -0.16 -0.10 0.34 -0.14 0.00 -0.02 0.01 38 1 -0.07 0.22 0.35 -0.05 0.20 0.31 0.00 -0.01 -0.02 39 1 0.08 -0.02 -0.07 -0.25 0.07 0.21 0.02 -0.01 -0.02 40 1 -0.04 -0.09 -0.06 0.10 0.28 0.15 -0.01 -0.02 -0.01 41 1 0.12 0.01 0.07 -0.09 -0.03 -0.08 0.01 0.00 0.01 42 1 -0.02 -0.08 0.11 0.02 0.06 -0.10 0.00 -0.01 0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 46 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.05 0.01 0.06 47 1 -0.05 0.06 0.02 0.01 -0.01 0.00 -0.16 0.22 0.07 48 1 -0.03 -0.02 0.07 0.01 0.00 -0.02 -0.10 -0.08 0.22 49 1 0.02 -0.04 0.09 -0.02 0.04 -0.09 -0.09 0.25 -0.56 50 1 0.08 0.04 0.03 -0.09 -0.04 -0.03 -0.56 -0.26 -0.20 51 1 -0.05 0.05 0.00 -0.04 0.05 0.01 0.00 -0.01 -0.01 52 1 -0.02 -0.02 0.06 -0.06 -0.03 0.03 0.02 0.01 0.00 53 1 0.01 0.04 -0.02 0.02 -0.01 -0.02 0.00 0.02 0.00 112 113 114 A A A Frequencies -- 1496.7452 1498.3989 1501.8855 Red. masses -- 1.0743 1.0625 1.0802 Frc consts -- 1.4180 1.4055 1.4356 IR Inten -- 1.8146 7.1098 19.5899 Dip. str. -- 4.8366 18.9295 52.0359 Rot. str. -- 9.6809 11.2308 5.8353 E-M angle -- 9.2890 60.3559 70.0707 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.01 0.00 0.02 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 7 6 0.03 -0.03 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.02 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 0.01 0.00 0.01 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 -0.01 0.00 12 6 0.00 0.00 0.02 0.00 0.00 0.02 0.01 -0.01 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 14 6 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.01 0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.02 0.02 0.00 0.01 0.01 0.00 17 1 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 18 1 -0.04 0.08 0.38 -0.01 0.02 0.11 -0.02 0.04 0.19 19 1 -0.27 0.31 0.00 -0.09 0.08 0.00 -0.09 0.17 0.00 20 1 -0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 22 1 0.11 -0.01 -0.13 0.10 -0.01 -0.11 -0.29 0.02 0.33 23 1 -0.09 -0.08 -0.12 -0.07 -0.07 -0.10 0.21 0.19 0.30 24 1 0.03 -0.07 -0.01 0.01 -0.04 0.01 -0.08 0.16 0.02 25 1 -0.05 -0.04 -0.04 -0.02 -0.02 -0.03 0.11 0.08 0.11 26 1 -0.09 0.09 -0.22 -0.05 0.05 -0.12 0.09 -0.10 0.23 27 1 0.17 0.19 -0.06 0.09 0.10 -0.03 -0.18 -0.21 0.05 28 6 0.01 -0.01 0.02 0.00 -0.01 -0.03 0.01 -0.02 0.00 29 1 -0.26 0.18 -0.02 0.16 0.15 -0.10 -0.07 0.22 -0.08 30 1 -0.08 0.01 -0.33 -0.04 -0.18 0.25 -0.08 -0.12 -0.05 31 1 0.17 0.01 0.04 -0.18 0.20 0.24 -0.02 0.14 0.18 32 6 0.01 0.02 -0.01 -0.02 -0.02 0.00 -0.01 0.01 0.00 33 1 -0.14 -0.25 0.05 0.15 0.32 -0.10 -0.06 -0.08 -0.03 34 1 0.14 -0.15 -0.09 -0.12 0.06 0.19 0.09 -0.13 0.03 35 1 -0.11 0.08 0.11 0.28 -0.06 -0.10 0.07 0.05 0.06 36 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 37 1 0.00 0.05 -0.02 -0.04 0.17 -0.07 0.00 0.11 -0.04 38 1 -0.01 0.03 0.04 -0.01 0.10 0.15 -0.01 0.06 0.09 39 1 -0.06 0.02 0.06 -0.07 0.02 0.06 0.08 -0.02 -0.07 40 1 0.04 0.06 0.06 0.04 0.07 0.06 -0.03 -0.10 -0.04 41 1 -0.08 -0.02 -0.06 -0.23 -0.04 -0.16 -0.11 -0.02 -0.08 42 1 0.01 0.06 -0.08 0.05 0.16 -0.23 0.02 0.08 -0.11 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 47 1 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.06 0.07 0.02 48 1 0.01 0.01 -0.03 0.01 0.01 -0.03 -0.03 -0.02 0.07 49 1 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.03 -0.05 50 1 0.02 0.01 0.01 0.02 0.01 0.01 -0.05 -0.02 -0.02 51 1 0.03 -0.02 0.01 -0.13 0.07 -0.06 -0.04 0.07 0.04 52 1 0.00 0.00 -0.05 0.00 -0.02 0.13 -0.13 -0.06 -0.01 53 1 0.00 -0.04 0.00 0.04 0.14 -0.07 0.03 -0.10 -0.03 115 116 117 A A A Frequencies -- 1507.2460 1510.0587 1510.5710 Red. masses -- 1.0697 1.0713 1.0646 Frc consts -- 1.4318 1.4393 1.4313 IR Inten -- 14.3490 4.7684 0.3372 Dip. str. -- 37.9792 12.5974 0.8906 Rot. str. -- -15.6554 -7.3636 0.4046 E-M angle -- 116.3416 108.5744 85.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.00 0.02 0.01 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.03 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.02 14 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 0.00 -0.02 -0.02 0.01 0.02 0.02 0.00 17 1 0.03 0.00 0.00 -0.03 -0.01 0.00 0.04 0.00 0.00 18 1 -0.03 0.06 0.29 -0.02 0.01 0.07 -0.01 0.01 0.06 19 1 -0.19 0.24 0.00 -0.05 0.05 0.00 -0.06 0.05 0.00 20 1 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 21 6 -0.01 -0.02 0.00 0.02 0.00 0.00 0.01 0.02 0.00 22 1 -0.13 0.01 0.15 0.01 0.00 -0.01 0.02 0.00 -0.02 23 1 0.10 0.10 0.13 0.00 -0.02 0.00 -0.02 -0.02 -0.02 24 1 0.05 -0.09 -0.01 -0.19 0.37 0.04 -0.11 0.24 0.01 25 1 -0.06 -0.04 -0.07 0.24 0.18 0.28 0.14 0.11 0.19 26 1 0.05 -0.05 0.14 -0.05 0.04 -0.12 -0.04 0.03 -0.10 27 1 -0.10 -0.12 0.03 0.10 0.10 -0.04 0.07 0.08 -0.02 28 6 -0.01 0.02 0.01 0.00 0.01 0.02 -0.02 0.01 -0.02 29 1 0.01 -0.24 0.10 -0.12 -0.10 0.06 0.27 -0.19 0.03 30 1 0.08 0.14 -0.03 0.03 0.12 -0.18 0.08 -0.01 0.33 31 1 0.06 -0.18 -0.23 0.14 -0.12 -0.15 -0.18 -0.03 -0.05 32 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 33 1 0.13 0.16 0.07 0.09 0.21 -0.10 -0.03 -0.16 0.16 34 1 -0.17 0.24 -0.02 -0.07 0.02 0.16 -0.02 0.12 -0.21 35 1 -0.10 -0.09 -0.11 0.22 -0.03 -0.07 -0.34 -0.01 0.02 36 6 0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 37 1 -0.02 -0.06 0.02 0.02 -0.04 0.01 0.04 -0.08 0.03 38 1 0.00 -0.03 -0.04 -0.01 -0.03 -0.04 0.02 -0.04 -0.07 39 1 -0.20 0.06 0.17 -0.10 0.03 0.09 -0.05 0.01 0.04 40 1 0.09 0.22 0.14 0.05 0.12 0.07 0.02 0.04 0.03 41 1 -0.07 -0.01 -0.05 0.14 0.02 0.09 -0.21 -0.03 -0.14 42 1 0.01 0.06 -0.08 -0.03 -0.09 0.13 0.04 0.15 -0.21 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 48 1 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 49 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 50 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 51 1 0.02 -0.10 -0.09 -0.20 0.22 0.03 0.10 0.02 0.14 52 1 0.22 0.10 0.08 -0.27 -0.14 0.08 -0.16 -0.06 -0.14 53 1 -0.04 0.23 0.02 0.09 -0.09 -0.11 -0.02 -0.28 0.06 118 119 120 A A A Frequencies -- 1517.8151 1520.5002 1525.0039 Red. masses -- 1.0653 1.0757 1.0545 Frc consts -- 1.4460 1.4653 1.4449 IR Inten -- 10.1064 40.1678 4.5206 Dip. str. -- 26.5635 105.3899 11.8259 Rot. str. -- -37.7330 7.6533 0.6749 E-M angle -- 162.3203 84.6613 88.0888 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.02 -0.02 0.01 -0.04 0.00 0.00 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.01 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 -0.03 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 14 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.01 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 17 1 0.03 0.01 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 18 1 0.01 -0.02 -0.09 -0.01 0.02 0.09 0.01 0.00 -0.02 19 1 0.07 -0.07 0.00 -0.06 0.08 0.00 0.01 -0.01 0.00 20 1 0.00 -0.05 -0.01 0.00 -0.02 0.00 -0.02 -0.01 0.00 21 6 -0.02 -0.03 0.01 -0.02 0.00 0.00 -0.03 0.03 -0.01 22 1 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.00 -0.01 23 1 -0.01 -0.03 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 24 1 -0.15 0.35 0.02 -0.05 0.18 -0.01 0.00 0.09 -0.03 25 1 0.21 0.16 0.26 0.09 0.07 0.13 0.02 0.02 0.07 26 1 -0.03 0.03 -0.06 -0.01 0.01 -0.02 -0.01 0.01 -0.02 27 1 0.05 0.06 -0.02 0.02 0.02 0.00 0.01 0.02 0.01 28 6 0.01 0.00 0.01 -0.01 -0.02 -0.02 0.01 0.00 0.01 29 1 -0.11 0.06 0.00 0.20 0.15 -0.10 -0.14 0.03 0.02 30 1 -0.05 -0.02 -0.12 0.00 -0.10 0.23 -0.03 0.02 -0.16 31 1 0.05 0.00 0.01 -0.12 0.17 0.20 0.09 -0.03 -0.03 32 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 33 1 0.00 -0.05 0.06 -0.07 -0.09 -0.03 0.15 0.26 -0.02 34 1 -0.01 0.05 -0.08 0.09 -0.11 -0.02 -0.15 0.11 0.17 35 1 -0.12 -0.02 -0.01 0.02 0.04 0.05 0.16 -0.05 -0.08 36 6 -0.01 0.01 0.02 0.01 -0.02 -0.03 0.00 0.01 0.01 37 1 -0.03 -0.03 0.01 -0.03 0.05 -0.02 -0.03 0.13 -0.05 38 1 0.00 -0.01 -0.01 -0.02 0.03 0.04 -0.02 0.07 0.11 39 1 0.15 -0.04 -0.13 -0.23 0.06 0.19 0.06 -0.02 -0.05 40 1 -0.07 -0.16 -0.10 0.10 0.25 0.14 -0.03 -0.07 -0.04 41 1 -0.13 -0.02 -0.08 0.31 0.05 0.21 -0.05 -0.01 -0.04 42 1 0.02 0.09 -0.12 -0.07 -0.22 0.31 0.01 0.04 -0.05 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 49 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 50 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 51 1 -0.02 -0.15 -0.21 0.18 -0.18 -0.01 0.46 -0.25 0.24 52 1 0.39 0.17 0.16 0.24 0.12 -0.05 0.14 0.11 -0.28 53 1 -0.04 0.45 0.01 -0.10 0.08 0.12 -0.18 -0.32 0.29 121 122 123 A A A Frequencies -- 1532.7850 1726.8701 1741.5793 Red. masses -- 1.0548 9.0142 8.7470 Frc consts -- 1.4601 15.8378 15.6313 IR Inten -- 4.0248 85.1832 54.8457 Dip. str. -- 10.4754 196.7894 125.6339 Rot. str. -- -6.0350 -45.5722 60.5279 E-M angle -- 105.9785 99.9438 72.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.03 -0.01 0.00 -0.05 0.01 -0.01 2 6 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.02 0.00 3 6 -0.01 0.00 0.00 -0.33 0.05 -0.17 0.40 -0.06 0.21 4 6 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 5 6 -0.01 0.00 0.00 0.34 -0.04 0.12 -0.42 0.04 -0.15 6 6 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.01 -0.03 7 6 0.00 0.00 0.00 -0.06 0.01 0.00 0.06 0.00 0.01 8 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 9 6 0.00 0.00 0.00 -0.09 0.13 0.50 -0.07 0.09 0.41 10 6 0.00 0.00 0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.06 -0.07 -0.34 0.05 -0.06 -0.27 16 1 0.00 0.02 -0.03 -0.02 -0.04 -0.02 -0.05 -0.06 -0.01 17 1 0.04 -0.01 0.00 -0.30 0.08 0.15 0.36 -0.08 -0.18 18 1 0.00 0.00 0.00 -0.11 -0.05 -0.03 0.12 0.02 -0.08 19 1 -0.02 0.00 0.00 0.20 -0.06 -0.02 -0.18 -0.06 0.03 20 1 0.00 0.00 0.00 0.03 -0.05 -0.01 0.01 -0.06 0.00 21 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.04 -0.03 -0.02 0.03 -0.01 -0.02 23 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.02 -0.01 -0.03 24 1 0.01 -0.03 0.00 0.02 0.05 -0.04 0.03 0.05 -0.04 25 1 -0.01 -0.01 -0.02 0.03 0.01 0.00 0.02 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 0.01 -0.05 0.00 0.01 -0.04 27 1 0.00 0.00 0.00 0.05 0.03 -0.02 0.03 0.02 -0.01 28 6 0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 29 1 -0.12 0.34 -0.12 -0.01 -0.01 0.00 0.00 0.00 0.01 30 1 -0.13 -0.14 -0.14 0.00 -0.01 0.00 -0.01 0.01 0.00 31 1 0.06 0.20 0.26 -0.02 -0.01 0.00 0.01 -0.01 -0.01 32 6 0.03 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 33 1 0.18 0.15 0.23 0.01 0.01 0.04 -0.02 -0.02 -0.05 34 1 -0.26 0.42 -0.16 0.00 0.00 -0.01 0.01 0.00 0.00 35 1 -0.35 -0.17 -0.17 0.00 0.00 -0.01 -0.01 0.00 0.01 36 6 0.00 0.00 0.00 0.03 0.00 0.04 -0.04 0.00 -0.04 37 1 0.02 -0.14 0.05 0.21 -0.05 -0.01 0.15 -0.03 -0.01 38 1 0.01 -0.08 -0.11 -0.04 0.01 0.02 -0.07 0.01 0.03 39 1 0.01 0.00 -0.01 0.06 -0.03 0.03 0.00 0.01 -0.11 40 1 -0.01 -0.01 -0.02 -0.10 -0.04 -0.17 0.07 -0.07 0.14 41 1 0.12 0.03 0.09 -0.08 -0.01 -0.04 -0.03 0.00 -0.02 42 1 -0.03 -0.09 0.13 0.02 0.03 -0.07 0.00 0.01 -0.04 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.06 0.08 0.03 -0.01 0.02 0.01 -0.01 0.01 0.01 52 1 -0.11 -0.06 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 53 1 0.03 -0.06 -0.03 0.00 -0.01 -0.02 -0.01 0.00 -0.01 124 125 126 A A A Frequencies -- 3041.4670 3042.1277 3045.5471 Red. masses -- 1.0621 1.0413 1.0764 Frc consts -- 5.7885 5.6779 5.8827 IR Inten -- 20.9992 19.5680 21.6304 Dip. str. -- 27.5440 25.6612 28.3340 Rot. str. -- 19.4150 1.5718 -19.1613 E-M angle -- 68.0795 85.8240 138.3403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 0.03 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 0.01 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.03 0.01 -0.11 0.07 0.01 0.64 -0.41 -0.08 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 21 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.33 0.09 0.35 -0.05 -0.01 -0.05 0.02 0.01 0.03 25 1 -0.45 0.64 -0.10 0.07 -0.10 0.02 -0.02 0.03 -0.01 26 1 -0.18 -0.13 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 27 1 0.06 -0.02 0.08 -0.01 0.00 -0.01 0.00 0.00 0.00 28 6 -0.01 0.00 0.00 -0.04 -0.01 0.02 0.00 0.00 0.00 29 1 0.00 0.02 0.04 0.03 0.11 0.30 0.00 0.01 0.03 30 1 0.07 -0.05 -0.02 0.49 -0.37 -0.14 0.03 -0.02 -0.01 31 1 0.00 0.06 -0.05 -0.02 0.42 -0.34 0.00 0.04 -0.03 32 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.01 33 1 -0.03 0.02 0.01 -0.21 0.13 0.07 -0.15 0.09 0.05 34 1 0.02 0.01 0.00 0.09 0.07 0.02 0.06 0.04 0.01 35 1 0.00 -0.03 0.02 0.02 -0.21 0.14 0.01 -0.15 0.10 36 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.04 0.15 38 1 0.01 -0.06 0.05 0.01 -0.05 0.04 -0.09 0.41 -0.32 39 1 0.00 -0.01 0.00 -0.05 -0.08 -0.02 0.03 0.06 0.02 40 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 42 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.12 -0.03 -0.04 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.04 0.05 -0.03 0.00 0.00 0.00 0.02 0.03 -0.02 52 1 0.06 -0.13 0.00 -0.01 0.01 0.00 0.03 -0.06 0.00 53 1 -0.11 0.00 -0.07 0.01 0.00 0.00 -0.05 0.00 -0.03 127 128 129 A A A Frequencies -- 3048.5021 3049.7671 3052.5705 Red. masses -- 1.0709 1.0456 1.0560 Frc consts -- 5.8637 5.7298 5.7975 IR Inten -- 31.6924 72.0570 65.0150 Dip. str. -- 41.4739 94.2578 84.9680 Rot. str. -- 12.3759 -51.2870 -32.7257 E-M angle -- 80.8469 107.1996 120.2672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.03 -0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.08 0.05 0.01 0.03 -0.02 0.00 0.05 -0.03 -0.01 17 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.06 -0.10 0.03 0.06 -0.10 0.03 -0.34 0.58 -0.20 19 1 0.00 0.00 -0.05 0.00 0.00 -0.04 0.02 -0.01 0.22 20 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 24 1 -0.01 0.00 -0.01 0.02 0.00 0.02 0.03 0.01 0.03 25 1 0.01 -0.01 0.00 -0.02 0.04 -0.01 -0.06 0.09 -0.01 26 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.07 -0.05 0.00 27 1 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 0.03 28 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 29 1 0.00 -0.01 -0.03 0.02 0.05 0.14 0.00 0.00 0.01 30 1 -0.01 0.01 0.00 0.22 -0.16 -0.06 0.01 -0.01 0.00 31 1 0.00 -0.01 0.00 -0.01 0.19 -0.15 0.00 0.01 -0.01 32 6 0.01 0.00 -0.01 -0.02 0.00 0.04 0.00 0.00 0.00 33 1 -0.14 0.08 0.04 0.45 -0.27 -0.14 -0.03 0.02 0.01 34 1 0.06 0.04 0.01 -0.20 -0.15 -0.04 0.00 0.00 0.00 35 1 0.01 -0.14 0.09 -0.04 0.46 -0.31 0.00 -0.03 0.02 36 6 -0.02 -0.06 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.00 37 1 0.00 -0.01 -0.03 0.00 0.02 0.07 0.00 -0.01 -0.02 38 1 0.02 -0.10 0.08 -0.04 0.19 -0.14 0.00 -0.01 0.01 39 1 0.46 0.76 0.22 0.11 0.19 0.06 0.05 0.08 0.02 40 1 -0.17 -0.02 0.09 -0.04 -0.01 0.02 -0.01 0.00 0.00 41 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 42 1 -0.12 -0.04 -0.04 -0.06 -0.02 -0.02 -0.03 -0.01 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.04 -0.04 0.03 -0.15 -0.17 0.10 52 1 0.00 0.00 0.00 -0.04 0.08 0.00 -0.20 0.39 0.01 53 1 0.00 0.00 0.00 0.08 0.00 0.05 0.34 0.02 0.21 130 131 132 A A A Frequencies -- 3052.9040 3057.9301 3060.2710 Red. masses -- 1.0537 1.0740 1.0644 Frc consts -- 5.7862 5.9173 5.8734 IR Inten -- 18.9587 51.0555 67.3996 Dip. str. -- 24.7744 66.6073 87.8628 Rot. str. -- 62.6588 -5.9194 -1.3264 E-M angle -- 42.6126 93.1388 90.9730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 -0.05 0.02 0.00 -0.01 0.00 7 6 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 0.01 -0.01 -0.03 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 14 6 0.00 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.04 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 0.06 0.01 -0.46 0.29 0.05 -0.04 0.03 0.01 17 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.29 0.50 -0.17 0.02 -0.04 0.01 -0.01 0.02 -0.01 19 1 0.02 -0.01 0.18 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.02 -0.02 0.12 0.00 0.00 -0.03 -0.01 0.00 -0.03 21 6 0.00 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.18 0.12 0.12 23 1 0.01 0.00 0.00 0.03 0.00 -0.01 -0.33 0.02 0.18 24 1 -0.03 -0.01 -0.03 0.02 0.01 0.02 0.06 0.02 0.06 25 1 0.06 -0.09 0.01 -0.01 0.01 0.00 -0.13 0.19 -0.03 26 1 0.07 0.05 0.00 -0.10 -0.07 0.00 0.62 0.44 -0.02 27 1 -0.03 0.01 -0.03 0.03 -0.01 0.04 -0.22 0.07 -0.28 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.00 0.00 -0.01 30 1 0.03 -0.02 -0.01 -0.05 0.03 0.01 -0.01 0.00 0.00 31 1 0.00 0.03 -0.02 0.00 -0.05 0.04 0.00 -0.01 0.00 32 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.07 -0.04 -0.02 -0.10 0.06 0.03 -0.01 0.01 0.00 34 1 -0.03 -0.02 0.00 0.04 0.03 0.01 0.00 0.00 0.00 35 1 -0.01 0.08 -0.05 0.01 -0.11 0.07 0.00 -0.02 0.01 36 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.01 0.05 0.00 0.05 0.17 0.00 0.00 0.02 38 1 -0.02 0.09 -0.07 -0.13 0.58 -0.44 -0.01 0.07 -0.05 39 1 0.06 0.10 0.03 0.01 0.02 0.01 0.00 0.00 0.00 40 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.04 -0.05 0.05 0.00 -0.01 0.01 42 1 0.00 0.00 0.00 0.16 0.05 0.05 0.02 0.01 0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 48 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.16 0.18 -0.11 -0.03 -0.03 0.02 -0.02 -0.02 0.02 52 1 0.21 -0.42 -0.01 -0.03 0.07 0.00 -0.03 0.06 0.00 53 1 -0.38 -0.02 -0.23 0.07 0.00 0.04 0.06 0.00 0.03 133 134 135 A A A Frequencies -- 3068.0397 3069.6555 3073.3338 Red. masses -- 1.0629 1.0569 1.0712 Frc consts -- 5.8947 5.8679 5.9614 IR Inten -- 24.2957 31.6903 43.8993 Dip. str. -- 31.5919 41.1855 56.9842 Rot. str. -- -1.5910 -28.2017 -25.9452 E-M angle -- 91.7217 102.3629 152.9721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 0.03 0.05 0.00 0.01 0.01 0.00 0.01 0.01 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.02 -0.03 0.01 -0.01 0.02 -0.01 0.02 -0.03 0.01 19 1 0.00 0.00 0.03 0.00 0.00 0.02 -0.01 0.00 -0.09 20 1 -0.03 0.03 -0.16 -0.01 0.01 -0.07 0.12 -0.11 0.65 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.45 -0.30 -0.32 -0.12 -0.08 -0.09 -0.10 -0.07 -0.07 23 1 0.50 -0.04 -0.27 0.13 -0.01 -0.07 0.08 -0.01 -0.04 24 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 0.01 0.04 25 1 -0.08 0.11 -0.01 -0.02 0.03 0.00 -0.02 0.02 0.00 26 1 0.31 0.22 -0.01 0.06 0.04 0.00 0.06 0.04 0.00 27 1 -0.07 0.02 -0.08 -0.01 0.00 -0.01 -0.02 0.01 -0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.00 -0.01 -0.03 0.01 0.04 -0.02 0.00 0.02 46 6 -0.01 0.00 0.00 0.03 0.00 0.02 -0.02 0.00 -0.03 47 1 -0.05 -0.10 0.16 0.14 0.29 -0.47 0.09 0.18 -0.29 48 1 -0.08 0.13 -0.01 0.28 -0.44 0.04 0.13 -0.21 0.02 49 1 0.07 0.04 0.00 -0.40 -0.23 0.01 0.33 0.19 0.00 50 1 -0.01 -0.02 0.03 0.04 0.19 -0.29 -0.04 -0.22 0.33 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 52 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.08 0.00 53 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3073.8142 3079.9958 3082.5136 Red. masses -- 1.0716 1.0990 1.0685 Frc consts -- 5.9654 6.1428 5.9818 IR Inten -- 23.7675 19.2148 98.0352 Dip. str. -- 30.8470 24.8882 126.8774 Rot. str. -- 8.9324 2.7558 38.5548 E-M angle -- 68.7221 88.5022 25.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 -0.07 0.02 -0.05 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.11 -0.03 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.03 -0.05 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 19 1 -0.01 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.11 0.66 0.00 0.00 -0.01 0.00 0.00 -0.02 21 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.04 -0.02 -0.02 -0.02 -0.02 -0.02 0.01 0.00 0.00 23 1 0.03 0.00 -0.01 0.06 -0.01 -0.03 0.00 0.00 0.00 24 1 -0.02 -0.01 -0.02 0.55 0.18 0.59 0.00 0.00 0.00 25 1 -0.04 0.05 -0.01 0.26 -0.39 0.05 0.00 0.00 0.00 26 1 0.03 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.15 0.06 -0.20 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 32 6 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 0.02 -0.01 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 38 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.06 0.04 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.12 0.03 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.03 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.22 0.24 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.81 0.23 0.27 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.08 -0.17 0.27 -0.01 -0.01 0.02 0.00 0.00 0.00 48 1 -0.11 0.18 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 49 1 -0.36 -0.20 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 50 1 0.05 0.23 -0.35 0.00 0.03 -0.04 0.00 0.00 0.00 51 1 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 52 1 -0.03 0.07 0.00 -0.03 0.07 0.00 0.00 -0.01 0.00 53 1 -0.01 0.00 -0.01 -0.03 0.00 -0.02 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3103.2879 3109.0867 3110.4561 Red. masses -- 1.1026 1.1018 1.1019 Frc consts -- 6.2559 6.2753 6.2813 IR Inten -- 0.5592 72.4704 18.9084 Dip. str. -- 0.7188 92.9897 24.2515 Rot. str. -- 14.5760 -17.7619 -43.7165 E-M angle -- 7.5977 92.1314 133.2743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 -0.07 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.35 0.24 0.26 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.48 -0.04 -0.27 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.03 -0.10 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.10 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.35 0.13 -0.47 28 6 0.03 -0.05 0.01 0.03 -0.06 0.02 0.00 0.00 0.00 29 1 0.01 0.00 0.04 0.01 0.00 0.03 0.00 0.00 0.00 30 1 -0.35 0.25 0.11 -0.39 0.28 0.12 -0.01 0.00 0.00 31 1 -0.01 0.38 -0.32 -0.01 0.42 -0.35 0.00 0.00 0.00 32 6 -0.04 0.06 -0.01 0.03 -0.05 0.01 0.00 0.00 0.00 33 1 0.44 -0.25 -0.15 -0.39 0.23 0.13 -0.01 0.00 0.00 34 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 35 1 0.03 -0.43 0.29 -0.03 0.38 -0.27 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 52 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.07 0.00 53 1 0.00 0.00 0.00 0.01 0.00 0.01 0.08 0.01 0.05 142 143 144 A A A Frequencies -- 3115.5176 3122.6983 3124.2831 Red. masses -- 1.1022 1.1039 1.1082 Frc consts -- 6.3032 6.3424 6.3734 IR Inten -- 39.6322 62.0051 0.3616 Dip. str. -- 50.7488 79.2145 0.4617 Rot. str. -- -39.9061 69.6027 0.0205 E-M angle -- 101.1396 73.6635 89.8501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 0.01 0.00 0.00 -0.06 -0.02 0.00 -0.01 0.00 0.00 13 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.05 -0.01 -0.04 -0.01 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 18 1 0.00 0.01 0.00 -0.02 0.03 -0.01 0.00 0.01 0.00 19 1 0.00 0.00 -0.03 -0.01 0.00 -0.12 0.00 0.00 -0.03 20 1 0.02 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.07 -0.05 -0.05 0.31 0.22 0.24 0.07 0.05 0.05 23 1 -0.08 0.01 0.05 0.35 -0.03 -0.20 0.09 -0.01 -0.05 24 1 0.05 0.02 0.05 0.10 0.03 0.11 0.02 0.01 0.02 25 1 0.03 -0.04 0.01 0.05 -0.07 0.01 0.01 -0.01 0.00 26 1 -0.01 -0.01 0.00 0.29 0.21 -0.02 0.05 0.04 0.00 27 1 0.00 0.00 0.01 0.37 -0.14 0.49 0.06 -0.03 0.09 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.03 0.10 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.01 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.06 0.03 46 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 47 1 0.00 0.00 0.00 -0.02 -0.04 0.07 0.11 0.20 -0.34 48 1 0.00 0.01 0.00 0.07 -0.11 0.01 -0.31 0.49 -0.04 49 1 -0.01 0.00 0.00 0.08 0.04 0.00 -0.43 -0.24 -0.01 50 1 0.00 0.00 0.00 0.01 0.05 -0.07 -0.04 -0.25 0.38 51 1 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.28 -0.58 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 53 1 0.61 0.04 0.38 0.04 0.00 0.03 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3132.4804 3137.3687 3142.1161 Red. masses -- 1.0941 1.1097 1.0964 Frc consts -- 6.3252 6.4357 6.3779 IR Inten -- 15.2020 20.3160 10.7663 Dip. str. -- 19.3607 25.8333 13.6695 Rot. str. -- 4.9166 21.3259 -9.5087 E-M angle -- 83.1722 83.7652 94.7478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.04 0.04 -0.04 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.02 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 0.00 -0.03 -0.25 0.00 0.00 0.01 0.00 0.01 0.09 18 1 0.13 -0.22 0.06 0.00 0.01 0.00 -0.02 0.04 -0.01 19 1 0.07 0.00 0.85 0.00 0.00 -0.02 -0.02 0.00 -0.19 20 1 0.02 -0.02 0.11 0.00 0.00 -0.01 0.00 0.00 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.07 0.05 0.06 -0.01 0.00 0.00 -0.01 -0.01 -0.01 23 1 0.06 -0.01 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 24 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.03 -0.01 0.04 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 -0.01 -0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.13 0.34 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.06 0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.06 32 6 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 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.02 37 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.03 0.05 0.02 0.00 0.00 0.00 0.03 0.05 0.02 40 1 0.23 0.01 -0.14 -0.01 0.00 0.01 0.35 0.02 -0.21 41 1 -0.05 -0.07 0.08 0.00 0.00 -0.01 -0.31 -0.44 0.50 42 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.23 -0.06 -0.08 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.05 -0.04 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.04 0.04 -0.04 0.00 0.00 0.00 47 1 0.00 -0.01 0.01 -0.12 -0.23 0.40 0.00 0.00 0.00 48 1 0.01 -0.01 0.00 0.26 -0.41 0.03 0.00 0.00 0.00 49 1 -0.02 -0.01 0.00 -0.40 -0.22 -0.01 0.00 0.00 0.00 50 1 0.00 -0.01 0.02 -0.05 -0.30 0.47 0.00 0.00 0.00 51 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.02 0.02 -0.01 52 1 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 53 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 148 149 150 A A A Frequencies -- 3145.5368 3149.9739 3152.7474 Red. masses -- 1.0966 1.0934 1.0941 Frc consts -- 6.3926 6.3923 6.4074 IR Inten -- 37.4555 27.3134 35.8345 Dip. str. -- 47.5038 34.5921 45.3440 Rot. str. -- -20.5771 -68.1109 -57.3340 E-M angle -- 94.2667 121.5605 137.1560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 6 6 0.00 0.00 0.00 0.00 -0.01 -0.07 0.00 0.00 -0.02 7 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.08 0.00 -0.01 -0.12 0.00 0.05 0.47 18 1 0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 19 1 0.01 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 0.03 20 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.03 0.02 -0.01 -0.02 -0.04 0.01 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 29 1 0.10 0.29 0.78 0.01 0.01 0.04 0.02 0.05 0.12 30 1 -0.16 0.12 0.03 -0.01 0.00 0.00 -0.03 0.02 0.01 31 1 0.01 -0.19 0.14 0.00 -0.02 0.01 0.00 -0.03 0.02 32 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 0.00 -0.06 0.04 0.02 0.00 0.00 0.00 34 1 0.01 0.00 0.00 -0.23 -0.17 -0.06 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 -0.06 0.04 0.00 -0.01 0.00 36 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.04 -0.01 0.02 37 1 0.00 -0.01 -0.02 -0.01 0.26 0.78 0.00 0.07 0.21 38 1 0.00 0.00 0.00 0.03 -0.16 0.11 0.01 -0.04 0.03 39 1 -0.01 -0.03 -0.01 0.01 0.01 0.00 0.05 0.09 0.03 40 1 -0.29 -0.01 0.18 0.07 0.00 -0.04 0.44 0.01 -0.27 41 1 0.09 0.12 -0.14 0.00 0.00 0.00 0.15 0.22 -0.25 42 1 0.12 0.03 0.04 0.00 0.00 0.00 0.15 0.04 0.05 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 -0.01 0.00 -0.21 -0.23 0.15 0.28 0.31 -0.20 52 1 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.08 0.15 0.01 53 1 0.00 0.00 0.00 -0.13 0.00 -0.08 0.09 0.00 0.06 151 152 153 A A A Frequencies -- 3153.9001 3160.1325 3173.0523 Red. masses -- 1.0949 1.0911 1.0915 Frc consts -- 6.4167 6.4198 6.4751 IR Inten -- 22.6781 51.0454 18.4030 Dip. str. -- 28.6857 64.4405 23.1376 Rot. str. -- 38.3951 82.8931 -7.8253 E-M angle -- 75.1562 25.1034 95.5505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.03 0.00 -0.01 -0.06 0.00 0.00 -0.02 6 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.02 7 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.03 -0.30 0.00 0.08 0.73 0.00 0.02 0.23 18 1 -0.03 0.05 -0.01 0.03 -0.05 0.02 0.01 -0.01 0.00 19 1 -0.02 0.00 -0.22 0.01 0.00 0.19 0.00 0.00 0.04 20 1 -0.01 0.00 -0.02 0.01 0.00 0.04 0.00 0.00 0.01 21 6 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.02 -0.01 22 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.01 30 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.06 -0.04 0.00 33 1 -0.01 0.00 0.00 -0.05 0.04 0.02 0.14 -0.10 -0.05 34 1 -0.01 -0.01 0.00 -0.24 -0.18 -0.06 0.68 0.49 0.17 35 1 0.00 0.00 0.00 0.01 -0.06 0.04 -0.03 0.14 -0.10 36 6 -0.04 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.10 -0.31 0.00 -0.07 -0.20 0.00 0.07 0.20 38 1 -0.01 0.06 -0.04 -0.01 0.04 -0.02 0.01 -0.03 0.02 39 1 0.06 0.11 0.04 -0.01 -0.02 -0.01 0.00 0.00 0.00 40 1 0.48 0.02 -0.29 -0.07 0.00 0.04 0.00 0.00 0.00 41 1 0.15 0.21 -0.24 -0.01 -0.01 0.01 0.00 0.00 0.00 42 1 0.15 0.04 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.27 -0.30 0.19 -0.28 -0.31 0.20 -0.19 -0.20 0.13 52 1 0.08 -0.15 -0.01 0.07 -0.14 0.00 0.03 -0.06 0.00 53 1 -0.08 0.00 -0.06 -0.09 0.00 -0.06 -0.06 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 16 and mass 31.97207 Atom 44 has atomic number 16 and mass 31.97207 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3583.12400******************** X 0.99997 0.00416 -0.00681 Y -0.00411 0.99996 0.00746 Z 0.00684 -0.00743 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02417 0.00711 0.00675 Rotational constants (GHZ): 0.50368 0.14807 0.14064 Zero-point vibrational energy 1228184.6 (Joules/Mol) 293.54317 (Kcal/Mol) Warning -- explicit consideration of 37 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.25 96.04 124.78 150.47 210.64 (Kelvin) 235.47 243.37 259.27 279.00 303.02 313.47 327.80 359.87 370.65 397.04 407.31 447.16 450.06 458.07 471.27 480.09 492.27 494.89 534.31 542.96 559.95 591.12 606.14 617.85 646.72 675.71 696.26 716.44 744.97 785.20 822.37 839.92 893.50 928.23 962.42 972.08 994.17 997.55 1067.25 1104.23 1133.33 1143.34 1161.92 1173.03 1243.31 1258.19 1261.82 1271.80 1308.33 1313.05 1339.86 1361.55 1379.43 1385.74 1397.40 1408.16 1421.79 1428.25 1443.36 1457.68 1471.56 1488.25 1496.41 1505.50 1539.91 1562.56 1568.46 1591.98 1618.54 1629.12 1645.29 1669.82 1686.41 1695.37 1698.93 1713.65 1729.19 1758.66 1783.45 1790.39 1813.53 1819.95 1841.79 1844.75 1856.64 1872.03 1881.47 1893.11 1904.10 1913.79 1936.95 1939.79 1966.85 1981.39 1986.03 1998.87 2009.53 2012.63 2040.33 2058.03 2065.20 2120.03 2133.84 2135.60 2139.35 2145.03 2153.48 2155.86 2160.88 2168.59 2172.63 2173.37 2183.79 2187.66 2194.14 2205.33 2484.58 2505.74 4375.99 4376.94 4381.86 4386.11 4387.93 4391.96 4392.44 4399.67 4403.04 4414.22 4416.54 4421.84 4422.53 4431.42 4435.04 4464.93 4473.28 4475.25 4482.53 4492.86 4495.14 4506.93 4513.97 4520.80 4525.72 4532.10 4536.09 4537.75 4546.72 4565.31 Zero-point correction= 0.467791 (Hartree/Particle) Thermal correction to Energy= 0.489288 Thermal correction to Enthalpy= 0.490232 Thermal correction to Gibbs Free Energy= 0.420834 Sum of electronic and zero-point Energies= -1651.413783 Sum of electronic and thermal Energies= -1651.392285 Sum of electronic and thermal Enthalpies= -1651.391341 Sum of electronic and thermal Free Energies= -1651.460740 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.033 91.127 146.061 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.682 Vibrational 305.256 85.166 67.926 Vibration 1 0.595 1.980 5.072 Vibration 2 0.598 1.970 4.247 Vibration 3 0.601 1.958 3.733 Vibration 4 0.605 1.946 3.367 Vibration 5 0.617 1.907 2.718 Vibration 6 0.623 1.887 2.507 Vibration 7 0.625 1.880 2.445 Vibration 8 0.629 1.867 2.326 Vibration 9 0.635 1.848 2.190 Vibration 10 0.643 1.825 2.038 Vibration 11 0.646 1.814 1.977 Vibration 12 0.651 1.799 1.896 Vibration 13 0.663 1.763 1.730 Vibration 14 0.667 1.750 1.678 Vibration 15 0.678 1.718 1.559 Vibration 16 0.682 1.705 1.515 Vibration 17 0.700 1.653 1.358 Vibration 18 0.701 1.649 1.347 Vibration 19 0.705 1.638 1.318 Vibration 20 0.711 1.620 1.272 Vibration 21 0.715 1.608 1.242 Vibration 22 0.721 1.591 1.202 Vibration 23 0.723 1.588 1.194 Vibration 24 0.743 1.531 1.074 Vibration 25 0.748 1.518 1.050 Vibration 26 0.757 1.493 1.003 Vibration 27 0.775 1.447 0.924 Vibration 28 0.784 1.424 0.888 Vibration 29 0.791 1.406 0.861 Vibration 30 0.808 1.362 0.797 Vibration 31 0.827 1.317 0.739 Vibration 32 0.840 1.286 0.700 Vibration 33 0.853 1.255 0.663 Vibration 34 0.873 1.211 0.615 Vibration 35 0.901 1.149 0.553 Vibration 36 0.928 1.093 0.501 Vibration 37 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.269289-193 -193.569782 -445.710894 Total V=0 0.396825D+22 21.598599 49.732612 Vib (Bot) 0.123374-208 -208.908777 -481.030235 Vib (Bot) 1 0.470494D+01 0.672554 1.548613 Vib (Bot) 2 0.309117D+01 0.490123 1.128549 Vib (Bot) 3 0.237200D+01 0.375115 0.863734 Vib (Bot) 4 0.196064D+01 0.292399 0.673272 Vib (Bot) 5 0.138645D+01 0.141904 0.326746 Vib (Bot) 6 0.123386D+01 0.091266 0.210147 Vib (Bot) 7 0.119174D+01 0.076182 0.175416 Vib (Bot) 8 0.111452D+01 0.047087 0.108422 Vib (Bot) 9 0.103063D+01 0.013104 0.030173 Vib (Bot) 10 0.942812D+00 -0.025575 -0.058889 Vib (Bot) 11 0.908695D+00 -0.041582 -0.095746 Vib (Bot) 12 0.865314D+00 -0.062826 -0.144662 Vib (Bot) 13 0.780264D+00 -0.107759 -0.248123 Vib (Bot) 14 0.754848D+00 -0.122140 -0.281239 Vib (Bot) 15 0.698186D+00 -0.156029 -0.359270 Vib (Bot) 16 0.678029D+00 -0.168752 -0.388565 Vib (Bot) 17 0.608148D+00 -0.215991 -0.497337 Vib (Bot) 18 0.603512D+00 -0.219314 -0.504989 Vib (Bot) 19 0.591010D+00 -0.228405 -0.525922 Vib (Bot) 20 0.571291D+00 -0.243143 -0.559857 Vib (Bot) 21 0.558680D+00 -0.252837 -0.582179 Vib (Bot) 22 0.541970D+00 -0.266025 -0.612544 Vib (Bot) 23 0.538479D+00 -0.268832 -0.619008 Vib (Bot) 24 0.489782D+00 -0.309997 -0.713795 Vib (Bot) 25 0.479986D+00 -0.318771 -0.733998 Vib (Bot) 26 0.461565D+00 -0.335767 -0.773133 Vib (Bot) 27 0.430351D+00 -0.366177 -0.843154 Vib (Bot) 28 0.416380D+00 -0.380510 -0.876158 Vib (Bot) 29 0.405925D+00 -0.391554 -0.901587 Vib (Bot) 30 0.381672D+00 -0.418310 -0.963194 Vib (Bot) 31 0.359266D+00 -0.444584 -1.023694 Vib (Bot) 32 0.344436D+00 -0.462891 -1.065847 Vib (Bot) 33 0.330657D+00 -0.480623 -1.106675 Vib (Bot) 34 0.312377D+00 -0.505321 -1.163545 Vib (Bot) 35 0.288733D+00 -0.539504 -1.242255 Vib (Bot) 36 0.268846D+00 -0.570497 -1.313618 Vib (Bot) 37 0.260040D+00 -0.584960 -1.346920 Vib (V=0) 0.181804D+07 6.259604 14.413271 Vib (V=0) 1 0.523143D+01 0.718621 1.654685 Vib (V=0) 2 0.363134D+01 0.560067 1.289603 Vib (V=0) 3 0.292413D+01 0.465996 1.072996 Vib (V=0) 4 0.252339D+01 0.401985 0.925605 Vib (V=0) 5 0.197385D+01 0.295315 0.679987 Vib (V=0) 6 0.183132D+01 0.262764 0.605036 Vib (V=0) 7 0.179238D+01 0.253430 0.583545 Vib (V=0) 8 0.172154D+01 0.235916 0.543217 Vib (V=0) 9 0.164551D+01 0.216302 0.498053 Vib (V=0) 10 0.156719D+01 0.195122 0.449284 Vib (V=0) 11 0.153717D+01 0.186723 0.429944 Vib (V=0) 12 0.149938D+01 0.175913 0.405055 Vib (V=0) 13 0.142672D+01 0.154339 0.355379 Vib (V=0) 14 0.140543D+01 0.147808 0.340340 Vib (V=0) 15 0.135876D+01 0.133142 0.306570 Vib (V=0) 16 0.134245D+01 0.127898 0.294497 Vib (V=0) 17 0.128730D+01 0.109680 0.252548 Vib (V=0) 18 0.128373D+01 0.108472 0.249767 Vib (V=0) 19 0.127414D+01 0.105217 0.242271 Vib (V=0) 20 0.125919D+01 0.100092 0.230471 Vib (V=0) 21 0.124975D+01 0.096823 0.222942 Vib (V=0) 22 0.123738D+01 0.092504 0.212998 Vib (V=0) 23 0.123482D+01 0.091603 0.210925 Vib (V=0) 24 0.119992D+01 0.079152 0.182254 Vib (V=0) 25 0.119310D+01 0.076677 0.176555 Vib (V=0) 26 0.118047D+01 0.072056 0.165914 Vib (V=0) 27 0.115970D+01 0.064345 0.148160 Vib (V=0) 28 0.115067D+01 0.060951 0.140345 Vib (V=0) 29 0.114403D+01 0.058437 0.134557 Vib (V=0) 30 0.112903D+01 0.052704 0.121355 Vib (V=0) 31 0.111569D+01 0.047543 0.109471 Vib (V=0) 32 0.110715D+01 0.044208 0.101793 Vib (V=0) 33 0.109944D+01 0.041173 0.094805 Vib (V=0) 34 0.108956D+01 0.037251 0.085773 Vib (V=0) 35 0.107738D+01 0.032368 0.074531 Vib (V=0) 36 0.106770D+01 0.028447 0.065502 Vib (V=0) 37 0.106358D+01 0.026770 0.061639 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.847450D+07 6.928114 15.952572 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002912 -0.000006325 -0.000001208 2 6 -0.000001104 -0.000012396 -0.000013220 3 6 0.000005561 -0.000000903 0.000013801 4 6 -0.000002664 -0.000008116 -0.000003544 5 6 -0.000000869 0.000009658 -0.000014644 6 6 -0.000003632 -0.000009381 -0.000008136 7 6 -0.000007847 0.000008770 -0.000011535 8 6 0.000005815 -0.000000235 0.000023722 9 6 0.000019173 0.000006939 0.000000221 10 6 -0.000002692 -0.000003893 -0.000005107 11 6 -0.000012893 0.000014238 -0.000017159 12 6 0.000010579 0.000002214 0.000016305 13 6 0.000005547 -0.000001074 0.000013238 14 6 0.000003553 0.000000241 -0.000001518 15 8 0.000003967 -0.000009864 0.000004101 16 1 -0.000001601 -0.000014675 -0.000005250 17 1 -0.000000654 0.000004021 -0.000008492 18 1 -0.000013949 0.000004419 -0.000001450 19 1 0.000003714 -0.000006813 -0.000006975 20 1 -0.000010036 0.000005624 -0.000003411 21 6 0.000002717 0.000006451 0.000003788 22 1 0.000003587 0.000007478 0.000013931 23 1 0.000010013 0.000002470 0.000016732 24 1 0.000000812 -0.000000158 0.000004905 25 1 0.000001919 -0.000002138 0.000003079 26 1 0.000011570 0.000000609 0.000010929 27 1 0.000008442 -0.000006201 0.000007289 28 6 -0.000001665 -0.000007702 -0.000006958 29 1 -0.000004040 -0.000004146 -0.000006722 30 1 -0.000005916 -0.000010990 -0.000010220 31 1 -0.000006183 -0.000003370 -0.000011700 32 6 -0.000006248 -0.000004069 -0.000009854 33 1 -0.000007109 -0.000006872 -0.000012206 34 1 -0.000006099 -0.000004314 -0.000008273 35 1 -0.000007422 -0.000002559 -0.000012650 36 6 -0.000003022 -0.000005454 0.000000640 37 1 -0.000001893 -0.000006042 -0.000009463 38 1 0.000001635 -0.000010845 -0.000000474 39 1 0.000001719 -0.000002857 -0.000002258 40 1 0.000000434 -0.000001722 0.000003587 41 1 0.000002127 -0.000011452 -0.000000236 42 1 0.000000963 -0.000014324 -0.000001754 43 16 0.000011690 0.000023133 0.000001080 44 16 0.000001068 -0.000004157 0.000018370 45 6 -0.000009572 -0.000005826 0.000020501 46 6 -0.000005731 0.000027898 -0.000011188 47 1 0.000005572 0.000013700 0.000009778 48 1 0.000005649 0.000022543 0.000007319 49 1 0.000002778 0.000015537 0.000011290 50 1 0.000001927 0.000016706 0.000009190 51 1 -0.000007781 0.000000050 -0.000005905 52 1 0.000001931 -0.000007457 -0.000000373 53 1 -0.000000930 0.000003632 -0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027898 RMS 0.000008778 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022035 RMS 0.000003794 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 --- 0.00179 0.00260 0.00298 0.00333 0.00408 Eigenvalues --- 0.00539 0.00665 0.00777 0.00865 0.00975 Eigenvalues --- 0.01082 0.01317 0.01868 0.01985 0.02244 Eigenvalues --- 0.02322 0.02535 0.02911 0.03202 0.03295 Eigenvalues --- 0.03725 0.03775 0.03802 0.03848 0.03964 Eigenvalues --- 0.04009 0.04064 0.04075 0.04114 0.04182 Eigenvalues --- 0.04286 0.04295 0.04354 0.04433 0.04499 Eigenvalues --- 0.04544 0.04581 0.04637 0.04741 0.04761 Eigenvalues --- 0.04831 0.04915 0.04926 0.04991 0.05067 Eigenvalues --- 0.05368 0.05382 0.05646 0.05658 0.06000 Eigenvalues --- 0.06444 0.06801 0.07029 0.07086 0.07195 Eigenvalues --- 0.07236 0.07420 0.07505 0.07677 0.07774 Eigenvalues --- 0.07863 0.08137 0.08264 0.08366 0.08749 Eigenvalues --- 0.09095 0.09194 0.09503 0.09872 0.10098 Eigenvalues --- 0.10142 0.10289 0.10512 0.10967 0.11183 Eigenvalues --- 0.11648 0.11967 0.12221 0.12399 0.12857 Eigenvalues --- 0.13321 0.14027 0.14458 0.14690 0.14834 Eigenvalues --- 0.15207 0.15402 0.16130 0.16308 0.16662 Eigenvalues --- 0.16998 0.17492 0.17723 0.18304 0.18552 Eigenvalues --- 0.19402 0.20143 0.20984 0.21324 0.21698 Eigenvalues --- 0.22276 0.22608 0.23037 0.23835 0.24128 Eigenvalues --- 0.24160 0.24959 0.25396 0.25671 0.26505 Eigenvalues --- 0.26746 0.27168 0.27710 0.27901 0.28806 Eigenvalues --- 0.29198 0.29636 0.31177 0.31776 0.32902 Eigenvalues --- 0.32978 0.33047 0.33221 0.33300 0.33426 Eigenvalues --- 0.33450 0.33526 0.33576 0.33614 0.33680 Eigenvalues --- 0.33695 0.33764 0.33857 0.33898 0.33925 Eigenvalues --- 0.33994 0.34112 0.34146 0.34242 0.34284 Eigenvalues --- 0.34383 0.34471 0.34773 0.34892 0.35140 Eigenvalues --- 0.35209 0.35362 0.35410 0.35645 0.39854 Eigenvalues --- 0.44068 0.59325 0.79864 Angle between quadratic step and forces= 68.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018693 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 2.97457 -0.00001 0.00000 -0.00004 -0.00004 2.97453 R2 2.88305 0.00000 0.00000 0.00001 0.00001 2.88306 R3 2.92683 0.00000 0.00000 0.00001 0.00001 2.92684 R4 2.89341 0.00000 0.00000 0.00000 0.00000 2.89341 R5 2.93001 0.00000 0.00000 0.00002 0.00002 2.93003 R6 2.95759 0.00000 0.00000 0.00001 0.00001 2.95760 R7 2.07243 0.00000 0.00000 0.00001 0.00001 2.07243 R8 2.53363 0.00002 0.00000 0.00002 0.00002 2.53365 R9 2.87029 0.00000 0.00000 0.00000 0.00000 2.87029 R10 2.94835 0.00000 0.00000 0.00000 0.00000 2.94835 R11 2.05934 0.00000 0.00000 -0.00001 -0.00001 2.05934 R12 2.06546 0.00000 0.00000 0.00000 0.00000 2.06547 R13 2.83395 0.00000 0.00000 0.00001 0.00001 2.83395 R14 2.05667 0.00000 0.00000 0.00001 0.00001 2.05667 R15 2.91872 0.00000 0.00000 -0.00001 -0.00001 2.91871 R16 2.05816 0.00000 0.00000 0.00000 0.00000 2.05815 R17 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 R18 2.95409 0.00000 0.00000 0.00000 0.00000 2.95410 R19 2.07029 0.00001 0.00000 0.00003 0.00003 2.07032 R20 2.06157 -0.00001 0.00000 -0.00003 -0.00003 2.06155 R21 3.03110 0.00002 0.00000 0.00003 0.00003 3.03113 R22 2.95314 0.00001 0.00000 0.00010 0.00010 2.95324 R23 2.06676 0.00000 0.00000 0.00001 0.00001 2.06676 R24 2.93956 -0.00001 0.00000 -0.00001 -0.00001 2.93955 R25 2.31755 0.00000 0.00000 -0.00001 -0.00001 2.31754 R26 2.95397 0.00000 0.00000 0.00000 0.00000 2.95397 R27 2.90936 0.00000 0.00000 -0.00001 -0.00001 2.90935 R28 2.90227 0.00002 0.00000 0.00005 0.00005 2.90232 R29 3.52947 0.00000 0.00000 -0.00005 -0.00005 3.52943 R30 3.60071 -0.00001 0.00000 -0.00009 -0.00009 3.60062 R31 2.91619 0.00000 0.00000 -0.00002 -0.00002 2.91617 R32 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R33 2.06626 -0.00001 0.00000 -0.00001 -0.00001 2.06625 R34 2.90712 -0.00001 0.00000 -0.00002 -0.00002 2.90710 R35 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 R36 2.07253 0.00000 0.00000 0.00000 0.00000 2.07252 R37 2.06906 0.00000 0.00000 0.00001 0.00001 2.06906 R38 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R39 2.06057 0.00000 0.00000 0.00000 0.00000 2.06058 R40 2.06830 0.00001 0.00000 0.00001 0.00001 2.06831 R41 2.06748 0.00000 0.00000 0.00000 0.00000 2.06747 R42 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R43 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 R44 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R45 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 R46 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R47 2.06963 0.00000 0.00000 0.00000 0.00000 2.06963 R48 2.07170 0.00000 0.00000 -0.00001 -0.00001 2.07170 R49 2.05786 0.00000 0.00000 0.00000 0.00000 2.05787 R50 3.45170 -0.00001 0.00000 -0.00008 -0.00008 3.45162 R51 3.47544 0.00001 0.00000 0.00011 0.00011 3.47555 R52 2.87724 0.00000 0.00000 0.00001 0.00001 2.87726 R53 2.06640 0.00000 0.00000 0.00000 0.00000 2.06641 R54 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R55 2.06729 0.00000 0.00000 -0.00001 -0.00001 2.06728 R56 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 A1 1.66153 0.00000 0.00000 -0.00001 -0.00001 1.66152 A2 1.93029 0.00000 0.00000 -0.00001 -0.00001 1.93028 A3 1.99746 0.00000 0.00000 0.00002 0.00002 1.99747 A4 1.97136 0.00000 0.00000 -0.00001 -0.00001 1.97135 A5 2.03875 0.00000 0.00000 0.00001 0.00001 2.03876 A6 1.86165 0.00000 0.00000 0.00000 0.00000 1.86165 A7 1.79055 0.00000 0.00000 -0.00002 -0.00002 1.79053 A8 1.98296 0.00000 0.00000 0.00003 0.00003 1.98299 A9 1.92426 0.00000 0.00000 -0.00001 -0.00001 1.92425 A10 1.95140 0.00000 0.00000 0.00001 0.00001 1.95141 A11 1.95471 0.00000 0.00000 -0.00001 -0.00001 1.95470 A12 1.86204 0.00000 0.00000 0.00001 0.00001 1.86205 A13 2.15172 0.00000 0.00000 0.00002 0.00002 2.15174 A14 1.85872 0.00000 0.00000 -0.00001 -0.00001 1.85871 A15 2.21522 0.00000 0.00000 0.00001 0.00001 2.21523 A16 1.81327 0.00000 0.00000 0.00000 0.00000 1.81327 A17 1.95088 0.00000 0.00000 0.00001 0.00001 1.95089 A18 1.92463 0.00000 0.00000 -0.00003 -0.00003 1.92460 A19 1.94580 0.00000 0.00000 0.00000 0.00000 1.94580 A20 1.94616 0.00000 0.00000 0.00001 0.00001 1.94616 A21 1.88366 0.00000 0.00000 0.00001 0.00001 1.88367 A22 2.21539 0.00001 0.00000 0.00002 0.00002 2.21541 A23 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 A24 1.99583 -0.00001 0.00000 -0.00002 -0.00002 1.99581 A25 2.04971 0.00000 0.00000 0.00002 0.00002 2.04973 A26 1.91296 0.00000 0.00000 0.00001 0.00001 1.91296 A27 1.85791 0.00000 0.00000 -0.00002 -0.00002 1.85789 A28 1.94956 0.00000 0.00000 -0.00002 -0.00002 1.94953 A29 1.81670 0.00000 0.00000 0.00001 0.00001 1.81670 A30 1.86311 0.00000 0.00000 0.00000 0.00000 1.86312 A31 1.91043 -0.00001 0.00000 -0.00001 -0.00001 1.91042 A32 1.92908 0.00000 0.00000 -0.00001 -0.00001 1.92907 A33 1.94020 0.00000 0.00000 -0.00002 -0.00002 1.94017 A34 1.87616 0.00001 0.00000 0.00006 0.00006 1.87623 A35 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A36 1.87616 0.00000 0.00000 -0.00002 -0.00002 1.87614 A37 1.99094 0.00000 0.00000 0.00007 0.00007 1.99101 A38 1.95561 0.00000 0.00000 0.00001 0.00001 1.95562 A39 1.83887 -0.00001 0.00000 -0.00007 -0.00007 1.83879 A40 1.96986 0.00000 0.00000 0.00002 0.00002 1.96989 A41 1.84317 0.00000 0.00000 0.00001 0.00001 1.84318 A42 1.85052 0.00000 0.00000 -0.00006 -0.00006 1.85046 A43 2.15499 -0.00001 0.00000 -0.00003 -0.00003 2.15496 A44 2.06775 0.00000 0.00000 0.00001 0.00001 2.06776 A45 2.04781 0.00001 0.00000 0.00004 0.00004 2.04784 A46 1.96154 0.00000 0.00000 0.00004 0.00004 1.96158 A47 1.95273 0.00000 0.00000 0.00002 0.00002 1.95275 A48 1.88532 0.00000 0.00000 0.00004 0.00004 1.88536 A49 1.81427 0.00000 0.00000 -0.00001 -0.00001 1.81425 A50 1.99244 -0.00001 0.00000 -0.00006 -0.00006 1.99238 A51 1.85517 0.00000 0.00000 -0.00003 -0.00003 1.85514 A52 1.92819 0.00000 0.00000 -0.00004 -0.00004 1.92815 A53 1.92560 0.00000 0.00000 0.00004 0.00004 1.92564 A54 1.92713 0.00000 0.00000 -0.00007 -0.00007 1.92706 A55 1.92485 0.00001 0.00000 0.00003 0.00003 1.92489 A56 1.91751 0.00000 0.00000 0.00005 0.00005 1.91755 A57 1.83876 0.00000 0.00000 0.00000 0.00000 1.83876 A58 1.97123 0.00000 0.00000 0.00003 0.00003 1.97126 A59 1.86107 0.00000 0.00000 0.00004 0.00004 1.86111 A60 1.91944 0.00000 0.00000 0.00001 0.00001 1.91945 A61 1.89857 0.00000 0.00000 -0.00001 -0.00001 1.89857 A62 1.93073 0.00000 0.00000 -0.00005 -0.00005 1.93069 A63 1.87914 0.00000 0.00000 -0.00002 -0.00002 1.87912 A64 2.03125 0.00000 0.00000 0.00001 0.00001 2.03126 A65 1.86583 0.00000 0.00000 -0.00002 -0.00002 1.86582 A66 1.89512 0.00000 0.00000 0.00002 0.00002 1.89514 A67 1.90804 0.00000 0.00000 -0.00001 -0.00001 1.90803 A68 1.91725 0.00000 0.00000 -0.00001 -0.00001 1.91723 A69 1.83586 0.00000 0.00000 0.00001 0.00001 1.83588 A70 1.97384 0.00000 0.00000 0.00002 0.00002 1.97386 A71 1.92016 0.00000 0.00000 0.00006 0.00006 1.92021 A72 1.89050 0.00000 0.00000 -0.00002 -0.00002 1.89048 A73 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A74 1.92207 0.00000 0.00000 -0.00004 -0.00004 1.92203 A75 1.87197 0.00000 0.00000 -0.00002 -0.00002 1.87195 A76 1.96082 -0.00001 0.00000 -0.00003 -0.00003 1.96079 A77 1.95170 0.00000 0.00000 0.00002 0.00002 1.95173 A78 1.90600 0.00000 0.00000 0.00001 0.00001 1.90601 A79 1.89300 0.00000 0.00000 0.00000 0.00000 1.89299 A80 1.87399 0.00000 0.00000 0.00000 0.00000 1.87399 A81 1.87480 0.00000 0.00000 0.00000 0.00000 1.87480 A82 1.98461 0.00000 0.00000 -0.00001 -0.00001 1.98460 A83 1.92335 0.00000 0.00000 0.00002 0.00002 1.92336 A84 1.91551 0.00000 0.00000 -0.00001 -0.00001 1.91550 A85 1.88025 0.00000 0.00000 0.00000 0.00000 1.88025 A86 1.87463 0.00000 0.00000 0.00000 0.00000 1.87463 A87 1.88211 0.00000 0.00000 0.00000 0.00000 1.88212 A88 1.91640 0.00000 0.00000 -0.00001 -0.00001 1.91639 A89 1.98192 0.00000 0.00000 0.00000 0.00000 1.98192 A90 1.93038 0.00000 0.00000 0.00001 0.00001 1.93039 A91 1.87625 0.00000 0.00000 0.00000 0.00000 1.87625 A92 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 A93 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A94 1.80635 0.00000 0.00000 -0.00002 -0.00002 1.80633 A95 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A96 1.96559 0.00000 0.00000 0.00002 0.00002 1.96561 A97 1.94779 0.00000 0.00000 0.00000 0.00000 1.94779 A98 1.95447 0.00000 0.00000 0.00000 0.00000 1.95446 A99 1.87004 0.00000 0.00000 0.00000 0.00000 1.87003 A100 1.66453 0.00001 0.00000 0.00003 0.00003 1.66456 A101 1.72746 0.00000 0.00000 0.00003 0.00003 1.72750 A102 1.86879 0.00000 0.00000 0.00008 0.00008 1.86887 A103 1.92678 0.00000 0.00000 0.00001 0.00001 1.92678 A104 1.87287 0.00001 0.00000 0.00007 0.00007 1.87294 A105 1.94315 0.00000 0.00000 -0.00006 -0.00006 1.94309 A106 1.94998 0.00000 0.00000 -0.00004 -0.00004 1.94995 A107 1.90097 0.00000 0.00000 -0.00005 -0.00005 1.90091 A108 1.88562 0.00000 0.00000 0.00000 0.00000 1.88563 A109 1.87635 0.00000 0.00000 0.00002 0.00002 1.87636 A110 1.91655 0.00000 0.00000 -0.00009 -0.00009 1.91646 A111 1.94650 0.00000 0.00000 0.00000 0.00000 1.94650 A112 1.93312 0.00000 0.00000 0.00002 0.00002 1.93314 A113 1.90470 0.00000 0.00000 0.00004 0.00004 1.90474 D1 0.87295 0.00000 0.00000 0.00005 0.00005 0.87300 D2 -1.23661 0.00000 0.00000 0.00004 0.00004 -1.23658 D3 2.95754 0.00000 0.00000 0.00002 0.00002 2.95756 D4 -1.16739 0.00000 0.00000 0.00006 0.00006 -1.16733 D5 3.00623 0.00000 0.00000 0.00005 0.00005 3.00628 D6 0.91720 0.00000 0.00000 0.00003 0.00003 0.91723 D7 3.01287 0.00000 0.00000 0.00006 0.00006 3.01292 D8 0.90330 0.00000 0.00000 0.00005 0.00005 0.90335 D9 -1.18573 0.00000 0.00000 0.00003 0.00003 -1.18570 D10 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 D11 -0.85778 0.00000 0.00000 -0.00006 -0.00006 -0.85783 D12 -2.32931 0.00000 0.00000 -0.00001 -0.00001 -2.32933 D13 1.14884 -0.00001 0.00000 -0.00007 -0.00007 1.14876 D14 -0.16056 0.00000 0.00000 -0.00001 -0.00001 -0.16058 D15 -2.96560 0.00000 0.00000 -0.00007 -0.00007 -2.96567 D16 1.03433 0.00000 0.00000 0.00001 0.00001 1.03434 D17 -1.07863 0.00000 0.00000 0.00000 0.00000 -1.07863 D18 3.13436 0.00000 0.00000 -0.00001 -0.00001 3.13436 D19 -0.80391 0.00000 0.00000 0.00003 0.00003 -0.80388 D20 -2.91688 0.00000 0.00000 0.00002 0.00002 -2.91686 D21 1.29612 0.00000 0.00000 0.00001 0.00001 1.29614 D22 -3.06670 0.00000 0.00000 0.00002 0.00002 -3.06667 D23 1.10352 0.00000 0.00000 0.00002 0.00002 1.10354 D24 -0.96667 0.00000 0.00000 0.00001 0.00001 -0.96666 D25 1.15833 0.00000 0.00000 0.00002 0.00002 1.15836 D26 -0.94260 0.00000 0.00000 0.00003 0.00003 -0.94257 D27 -3.05527 0.00000 0.00000 0.00002 0.00002 -3.05525 D28 3.07740 0.00000 0.00000 0.00003 0.00003 3.07742 D29 0.97647 0.00000 0.00000 0.00003 0.00003 0.97650 D30 -1.13621 0.00000 0.00000 0.00002 0.00002 -1.13618 D31 -0.98227 0.00000 0.00000 0.00002 0.00002 -0.98225 D32 -3.08320 0.00000 0.00000 0.00002 0.00002 -3.08317 D33 1.08731 0.00000 0.00000 0.00002 0.00002 1.08733 D34 -0.59715 0.00000 0.00000 -0.00004 -0.00004 -0.59718 D35 -2.69747 0.00000 0.00000 -0.00004 -0.00004 -2.69751 D36 1.49028 0.00000 0.00000 -0.00004 -0.00004 1.49024 D37 1.53399 0.00000 0.00000 -0.00002 -0.00002 1.53397 D38 -0.56634 0.00000 0.00000 -0.00002 -0.00002 -0.56636 D39 -2.66177 0.00000 0.00000 -0.00002 -0.00002 -2.66179 D40 -2.66035 0.00000 0.00000 -0.00001 -0.00001 -2.66036 D41 1.52251 0.00000 0.00000 -0.00001 -0.00001 1.52250 D42 -0.57292 0.00000 0.00000 -0.00001 -0.00001 -0.57294 D43 1.24692 0.00000 0.00000 0.00008 0.00008 1.24699 D44 -1.00185 0.00000 0.00000 0.00009 0.00009 -1.00176 D45 -3.01064 0.00000 0.00000 0.00009 0.00009 -3.01056 D46 -0.76969 0.00000 0.00000 0.00008 0.00008 -0.76960 D47 -3.01845 0.00000 0.00000 0.00009 0.00009 -3.01836 D48 1.25594 0.00000 0.00000 0.00009 0.00009 1.25603 D49 -2.91223 0.00000 0.00000 0.00009 0.00009 -2.91214 D50 1.12219 0.00000 0.00000 0.00010 0.00010 1.12229 D51 -0.88660 0.00000 0.00000 0.00010 0.00010 -0.88651 D52 -2.62348 0.00000 0.00000 -0.00015 -0.00015 -2.62363 D53 0.33856 -0.00001 0.00000 -0.00012 -0.00012 0.33844 D54 0.11087 0.00000 0.00000 -0.00008 -0.00008 0.11079 D55 3.07291 0.00000 0.00000 -0.00005 -0.00005 3.07286 D56 0.51599 0.00000 0.00000 0.00002 0.00002 0.51601 D57 -1.56768 0.00000 0.00000 0.00003 0.00003 -1.56765 D58 2.63017 0.00000 0.00000 0.00002 0.00002 2.63019 D59 -2.27303 0.00000 0.00000 -0.00004 -0.00004 -2.27307 D60 1.92649 0.00000 0.00000 -0.00003 -0.00003 1.92646 D61 -0.15884 0.00000 0.00000 -0.00004 -0.00004 -0.15889 D62 0.06546 0.00000 0.00000 0.00001 0.00001 0.06546 D63 2.13055 0.00000 0.00000 0.00000 0.00000 2.13055 D64 -2.05622 0.00000 0.00000 0.00000 0.00000 -2.05622 D65 2.16921 0.00000 0.00000 0.00001 0.00001 2.16922 D66 -2.04888 0.00000 0.00000 0.00001 0.00001 -2.04887 D67 0.04754 0.00000 0.00000 0.00001 0.00001 0.04754 D68 -2.00726 0.00000 0.00000 0.00003 0.00003 -2.00723 D69 0.05784 0.00000 0.00000 0.00003 0.00003 0.05787 D70 2.15425 0.00000 0.00000 0.00002 0.00002 2.15428 D71 2.06823 0.00000 0.00000 -0.00012 -0.00012 2.06811 D72 -2.15173 0.00000 0.00000 -0.00005 -0.00005 -2.15178 D73 -0.06974 0.00000 0.00000 -0.00010 -0.00010 -0.06984 D74 -0.89940 0.00000 0.00000 -0.00015 -0.00015 -0.89955 D75 1.16383 0.00000 0.00000 -0.00008 -0.00008 1.16375 D76 -3.03736 0.00000 0.00000 -0.00013 -0.00013 -3.03749 D77 -2.22435 0.00000 0.00000 0.00008 0.00008 -2.22427 D78 1.09217 0.00000 0.00000 -0.00004 -0.00004 1.09213 D79 0.00698 0.00000 0.00000 0.00008 0.00008 0.00706 D80 -2.95969 0.00000 0.00000 -0.00003 -0.00003 -2.95972 D81 2.01084 0.00000 0.00000 0.00008 0.00008 2.01092 D82 -0.95583 0.00000 0.00000 -0.00003 -0.00003 -0.95586 D83 -0.81268 0.00000 0.00000 0.00026 0.00026 -0.81243 D84 -3.07808 0.00000 0.00000 0.00015 0.00015 -3.07793 D85 1.20069 0.00000 0.00000 0.00026 0.00026 1.20095 D86 -2.90861 0.00000 0.00000 0.00023 0.00023 -2.90838 D87 1.10917 0.00000 0.00000 0.00013 0.00013 1.10931 D88 -0.89523 0.00000 0.00000 0.00023 0.00023 -0.89500 D89 1.33099 0.00000 0.00000 0.00022 0.00022 1.33121 D90 -0.93441 0.00000 0.00000 0.00012 0.00012 -0.93430 D91 -2.93882 0.00000 0.00000 0.00022 0.00022 -2.93860 D92 -0.35165 0.00000 0.00000 -0.00022 -0.00022 -0.35188 D93 -2.38521 0.00000 0.00000 -0.00025 -0.00025 -2.38546 D94 1.86197 0.00000 0.00000 -0.00025 -0.00025 1.86173 D95 1.90662 0.00000 0.00000 -0.00013 -0.00013 1.90649 D96 -0.12694 0.00000 0.00000 -0.00015 -0.00015 -0.12709 D97 -2.16294 0.00000 0.00000 -0.00015 -0.00015 -2.16309 D98 -2.36250 0.00000 0.00000 -0.00018 -0.00018 -2.36268 D99 1.88712 0.00000 0.00000 -0.00020 -0.00020 1.88692 D100 -0.14888 0.00000 0.00000 -0.00020 -0.00020 -0.14908 D101 1.47172 0.00001 0.00000 0.00031 0.00031 1.47202 D102 -0.66125 0.00000 0.00000 0.00027 0.00027 -0.66098 D103 -2.68674 0.00001 0.00000 0.00029 0.00029 -2.68645 D104 -0.80455 0.00000 0.00000 0.00018 0.00018 -0.80437 D105 -2.93751 0.00000 0.00000 0.00014 0.00014 -2.93737 D106 1.32019 0.00000 0.00000 0.00016 0.00016 1.32035 D107 -2.81420 0.00000 0.00000 0.00019 0.00019 -2.81401 D108 1.33602 0.00000 0.00000 0.00015 0.00015 1.33617 D109 -0.68947 0.00000 0.00000 0.00018 0.00018 -0.68929 D110 2.26548 0.00000 0.00000 -0.00006 -0.00006 2.26543 D111 -1.90278 0.00000 0.00000 -0.00002 -0.00002 -1.90280 D112 0.11056 0.00000 0.00000 -0.00009 -0.00009 0.11047 D113 -1.04918 0.00000 0.00000 0.00006 0.00006 -1.04913 D114 1.06574 0.00000 0.00000 0.00009 0.00009 1.06584 D115 3.07909 0.00000 0.00000 0.00002 0.00002 3.07911 D116 0.85176 0.00000 0.00000 0.00001 0.00001 0.85177 D117 -1.28565 0.00000 0.00000 0.00003 0.00003 -1.28562 D118 3.02498 0.00000 0.00000 0.00001 0.00001 3.02499 D119 -1.26905 -0.00001 0.00000 -0.00004 -0.00004 -1.26909 D120 2.87673 -0.00001 0.00000 -0.00002 -0.00002 2.87671 D121 0.90418 -0.00001 0.00000 -0.00004 -0.00004 0.90414 D122 2.90589 0.00000 0.00000 0.00005 0.00005 2.90594 D123 0.76849 0.00000 0.00000 0.00007 0.00007 0.76856 D124 -1.20407 0.00000 0.00000 0.00005 0.00005 -1.20401 D125 -1.06700 0.00000 0.00000 0.00026 0.00026 -1.06674 D126 3.08276 0.00000 0.00000 0.00026 0.00026 3.08302 D127 1.01021 0.00000 0.00000 0.00025 0.00025 1.01046 D128 1.12855 0.00000 0.00000 0.00029 0.00029 1.12884 D129 -1.00489 0.00000 0.00000 0.00030 0.00030 -1.00459 D130 -3.07743 0.00000 0.00000 0.00028 0.00028 -3.07715 D131 3.11782 0.00000 0.00000 0.00023 0.00023 3.11805 D132 0.98439 0.00000 0.00000 0.00023 0.00023 0.98462 D133 -1.08816 0.00000 0.00000 0.00022 0.00022 -1.08794 D134 1.10664 0.00000 0.00000 0.00000 0.00000 1.10665 D135 -0.97774 0.00000 0.00000 -0.00003 -0.00003 -0.97777 D136 -3.01037 0.00000 0.00000 -0.00003 -0.00003 -3.01040 D137 -3.04314 0.00000 0.00000 0.00005 0.00005 -3.04309 D138 1.15566 0.00000 0.00000 0.00001 0.00001 1.15568 D139 -0.87697 0.00000 0.00000 0.00001 0.00001 -0.87695 D140 -1.02376 0.00000 0.00000 0.00009 0.00009 -1.02367 D141 -3.10814 0.00000 0.00000 0.00006 0.00006 -3.10808 D142 1.14241 0.00000 0.00000 0.00006 0.00006 1.14247 D143 -2.62461 0.00000 0.00000 -0.00001 -0.00001 -2.62463 D144 1.52364 0.00000 0.00000 -0.00001 -0.00001 1.52363 D145 -0.54459 0.00000 0.00000 -0.00008 -0.00008 -0.54467 D146 2.22335 0.00000 0.00000 0.00019 0.00019 2.22355 D147 -1.92880 -0.00001 0.00000 0.00013 0.00013 -1.92867 D148 0.14435 0.00000 0.00000 0.00019 0.00019 0.14454 D149 -0.39147 0.00000 0.00000 -0.00018 -0.00018 -0.39165 D150 1.71508 0.00000 0.00000 -0.00014 -0.00014 1.71494 D151 -2.52700 0.00000 0.00000 -0.00014 -0.00014 -2.52713 D152 1.67114 0.00000 0.00000 -0.00013 -0.00013 1.67102 D153 -2.50550 0.00000 0.00000 -0.00008 -0.00008 -2.50558 D154 -0.46439 0.00000 0.00000 -0.00008 -0.00008 -0.46447 D155 -2.55143 0.00000 0.00000 -0.00018 -0.00018 -2.55161 D156 -0.44488 0.00000 0.00000 -0.00014 -0.00014 -0.44502 D157 1.59623 0.00000 0.00000 -0.00014 -0.00014 1.59609 D158 -0.58693 0.00000 0.00000 0.00016 0.00016 -0.58677 D159 -2.71457 0.00000 0.00000 0.00008 0.00008 -2.71449 D160 1.53088 0.00000 0.00000 0.00012 0.00012 1.53100 D161 1.52824 0.00000 0.00000 0.00013 0.00013 1.52837 D162 -0.59941 0.00000 0.00000 0.00005 0.00005 -0.59935 D163 -2.63714 0.00000 0.00000 0.00010 0.00010 -2.63705 D164 -2.74880 0.00000 0.00000 0.00014 0.00014 -2.74866 D165 1.40674 0.00000 0.00000 0.00006 0.00006 1.40680 D166 -0.63099 0.00000 0.00000 0.00010 0.00010 -0.63089 D167 0.87628 0.00000 0.00000 -0.00007 -0.00007 0.87621 D168 -1.24164 0.00000 0.00000 -0.00006 -0.00006 -1.24170 D169 2.97219 0.00000 0.00000 -0.00004 -0.00004 2.97215 D170 0.41998 0.00000 0.00000 -0.00028 -0.00028 0.41970 D171 2.52288 0.00000 0.00000 -0.00026 -0.00026 2.52262 D172 -1.69011 0.00000 0.00000 -0.00025 -0.00025 -1.69037 D173 -0.85411 0.00001 0.00000 0.00025 0.00025 -0.85386 D174 -2.91254 0.00000 0.00000 0.00022 0.00022 -2.91232 D175 1.24562 0.00000 0.00000 0.00016 0.00016 1.24578 D176 1.25345 0.00000 0.00000 0.00027 0.00027 1.25373 D177 -0.80498 0.00000 0.00000 0.00025 0.00025 -0.80473 D178 -2.93000 0.00000 0.00000 0.00018 0.00018 -2.92982 D179 -2.89998 0.00000 0.00000 0.00014 0.00014 -2.89984 D180 1.32478 0.00000 0.00000 0.00012 0.00012 1.32489 D181 -0.80025 0.00000 0.00000 0.00005 0.00005 -0.80020 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-2.343743D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5741 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5256 -DE/DX = 0.0 ! ! R3 R(1,28) 1.5488 -DE/DX = 0.0 ! ! R4 R(1,32) 1.5311 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5505 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5651 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3407 -DE/DX = 0.0 ! ! R9 R(3,36) 1.5189 -DE/DX = 0.0 ! ! R10 R(4,36) 1.5602 -DE/DX = 0.0 ! ! R11 R(4,41) 1.0898 -DE/DX = 0.0 ! ! R12 R(4,42) 1.093 -DE/DX = 0.0 ! ! R13 R(5,7) 1.4997 -DE/DX = 0.0 ! ! R14 R(5,17) 1.0883 -DE/DX = 0.0 ! ! R15 R(6,9) 1.5445 -DE/DX = 0.0 ! ! R16 R(6,37) 1.0891 -DE/DX = 0.0 ! ! R17 R(6,38) 1.0968 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5632 -DE/DX = 0.0 ! ! R19 R(7,18) 1.0956 -DE/DX = 0.0 ! ! R20 R(7,19) 1.0909 -DE/DX = 0.0 ! ! R21 R(8,10) 1.604 -DE/DX = 0.0 ! ! R22 R(8,11) 1.5627 -DE/DX = 0.0 ! ! R23 R(8,20) 1.0937 -DE/DX = 0.0 ! ! R24 R(9,10) 1.5555 -DE/DX = 0.0 ! ! R25 R(9,15) 1.2264 -DE/DX = 0.0 ! ! R26 R(10,13) 1.5632 -DE/DX = 0.0 ! ! R27 R(10,21) 1.5396 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5358 -DE/DX = 0.0 ! ! R29 R(11,43) 1.8677 -DE/DX = 0.0 ! ! R30 R(11,44) 1.9054 -DE/DX = 0.0 ! ! R31 R(12,14) 1.5432 -DE/DX = 0.0 ! ! R32 R(12,22) 1.0936 -DE/DX = 0.0 ! ! R33 R(12,23) 1.0934 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5384 -DE/DX = 0.0 ! ! R35 R(13,24) 1.0944 -DE/DX = 0.0 ! ! R36 R(13,25) 1.0967 -DE/DX = 0.0 ! ! R37 R(14,26) 1.0949 -DE/DX = 0.0 ! ! R38 R(14,27) 1.0919 -DE/DX = 0.0 ! ! R39 R(21,51) 1.0904 -DE/DX = 0.0 ! ! R40 R(21,52) 1.0945 -DE/DX = 0.0 ! ! R41 R(21,53) 1.0941 -DE/DX = 0.0 ! ! R42 R(28,29) 1.0909 -DE/DX = 0.0 ! ! R43 R(28,30) 1.0956 -DE/DX = 0.0 ! ! R44 R(28,31) 1.0948 -DE/DX = 0.0 ! ! R45 R(32,33) 1.0952 -DE/DX = 0.0 ! ! R46 R(32,34) 1.0886 -DE/DX = 0.0 ! ! R47 R(32,35) 1.0952 -DE/DX = 0.0 ! ! R48 R(36,39) 1.0963 -DE/DX = 0.0 ! ! R49 R(36,40) 1.089 -DE/DX = 0.0 ! ! R50 R(43,45) 1.8266 -DE/DX = 0.0 ! ! R51 R(44,46) 1.8391 -DE/DX = 0.0 ! ! R52 R(45,46) 1.5226 -DE/DX = 0.0 ! ! R53 R(45,47) 1.0935 -DE/DX = 0.0 ! ! R54 R(45,48) 1.0937 -DE/DX = 0.0 ! ! R55 R(46,49) 1.094 -DE/DX = 0.0 ! ! R56 R(46,50) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.1989 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.5975 -DE/DX = 0.0 ! ! A3 A(2,1,32) 114.4459 -DE/DX = 0.0 ! ! A4 A(3,1,28) 112.9507 -DE/DX = 0.0 ! ! A5 A(3,1,32) 116.8117 -DE/DX = 0.0 ! ! A6 A(28,1,32) 106.6649 -DE/DX = 0.0 ! ! A7 A(1,2,4) 102.591 -DE/DX = 0.0 ! ! A8 A(1,2,6) 113.6151 -DE/DX = 0.0 ! ! A9 A(1,2,16) 110.2517 -DE/DX = 0.0 ! ! A10 A(4,2,6) 111.8072 -DE/DX = 0.0 ! ! A11 A(4,2,16) 111.9969 -DE/DX = 0.0 ! ! A12 A(6,2,16) 106.687 -DE/DX = 0.0 ! ! A13 A(1,3,5) 123.2845 -DE/DX = 0.0 ! ! A14 A(1,3,36) 106.4968 -DE/DX = 0.0 ! ! A15 A(5,3,36) 126.9228 -DE/DX = 0.0 ! ! A16 A(2,4,36) 103.8926 -DE/DX = 0.0 ! ! A17 A(2,4,41) 111.7775 -DE/DX = 0.0 ! ! A18 A(2,4,42) 110.2729 -DE/DX = 0.0 ! ! A19 A(36,4,41) 111.486 -DE/DX = 0.0 ! ! A20 A(36,4,42) 111.5065 -DE/DX = 0.0 ! ! A21 A(41,4,42) 107.9259 -DE/DX = 0.0 ! ! A22 A(3,5,7) 126.9323 -DE/DX = 0.0 ! ! A23 A(3,5,17) 117.9995 -DE/DX = 0.0 ! ! A24 A(7,5,17) 114.3526 -DE/DX = 0.0 ! ! A25 A(2,6,9) 117.4396 -DE/DX = 0.0 ! ! A26 A(2,6,37) 109.6043 -DE/DX = 0.0 ! ! A27 A(2,6,38) 106.4505 -DE/DX = 0.0 ! ! A28 A(9,6,37) 111.7013 -DE/DX = 0.0 ! ! A29 A(9,6,38) 104.0891 -DE/DX = 0.0 ! ! A30 A(37,6,38) 106.7484 -DE/DX = 0.0 ! ! A31 A(5,7,8) 109.4595 -DE/DX = 0.0 ! ! A32 A(5,7,18) 110.528 -DE/DX = 0.0 ! ! A33 A(5,7,19) 111.165 -DE/DX = 0.0 ! ! A34 A(8,7,18) 107.4961 -DE/DX = 0.0 ! ! A35 A(8,7,19) 110.616 -DE/DX = 0.0 ! ! A36 A(18,7,19) 107.4959 -DE/DX = 0.0 ! ! A37 A(7,8,10) 114.0724 -DE/DX = 0.0 ! ! A38 A(7,8,11) 112.048 -DE/DX = 0.0 ! ! A39 A(7,8,20) 105.3592 -DE/DX = 0.0 ! ! A40 A(10,8,11) 112.8649 -DE/DX = 0.0 ! ! A41 A(10,8,20) 105.6061 -DE/DX = 0.0 ! ! A42 A(11,8,20) 106.027 -DE/DX = 0.0 ! ! A43 A(6,9,10) 123.4716 -DE/DX = 0.0 ! ! A44 A(6,9,15) 118.4734 -DE/DX = 0.0 ! ! A45 A(10,9,15) 117.3308 -DE/DX = 0.0 ! ! A46 A(8,10,9) 112.3879 -DE/DX = 0.0 ! ! A47 A(8,10,13) 111.8834 -DE/DX = 0.0 ! ! A48 A(8,10,21) 108.021 -DE/DX = 0.0 ! ! A49 A(9,10,13) 103.9498 -DE/DX = 0.0 ! ! A50 A(9,10,21) 114.1583 -DE/DX = 0.0 ! ! A51 A(13,10,21) 106.2931 -DE/DX = 0.0 ! ! A52 A(8,11,12) 110.477 -DE/DX = 0.0 ! ! A53 A(8,11,43) 110.3289 -DE/DX = 0.0 ! ! A54 A(8,11,44) 110.4165 -DE/DX = 0.0 ! ! A55 A(12,11,43) 110.2861 -DE/DX = 0.0 ! ! A56 A(12,11,44) 109.8651 -DE/DX = 0.0 ! ! A57 A(43,11,44) 105.3531 -DE/DX = 0.0 ! ! A58 A(11,12,14) 112.9429 -DE/DX = 0.0 ! ! A59 A(11,12,22) 106.6317 -DE/DX = 0.0 ! ! A60 A(11,12,23) 109.9757 -DE/DX = 0.0 ! ! A61 A(14,12,22) 108.7803 -DE/DX = 0.0 ! ! A62 A(14,12,23) 110.6228 -DE/DX = 0.0 ! ! A63 A(22,12,23) 107.667 -DE/DX = 0.0 ! ! A64 A(10,13,14) 116.3822 -DE/DX = 0.0 ! ! A65 A(10,13,24) 106.9044 -DE/DX = 0.0 ! ! A66 A(10,13,25) 108.5825 -DE/DX = 0.0 ! ! A67 A(14,13,24) 109.3224 -DE/DX = 0.0 ! ! A68 A(14,13,25) 109.8501 -DE/DX = 0.0 ! ! A69 A(24,13,25) 105.1872 -DE/DX = 0.0 ! ! A70 A(12,14,13) 113.0926 -DE/DX = 0.0 ! ! A71 A(12,14,26) 110.017 -DE/DX = 0.0 ! ! A72 A(12,14,27) 108.3176 -DE/DX = 0.0 ! ! A73 A(13,14,26) 107.876 -DE/DX = 0.0 ! ! A74 A(13,14,27) 110.1264 -DE/DX = 0.0 ! ! A75 A(26,14,27) 107.2558 -DE/DX = 0.0 ! ! A76 A(10,21,51) 112.3466 -DE/DX = 0.0 ! ! A77 A(10,21,52) 111.8242 -DE/DX = 0.0 ! ! A78 A(10,21,53) 109.2059 -DE/DX = 0.0 ! ! A79 A(51,21,52) 108.4607 -DE/DX = 0.0 ! ! A80 A(51,21,53) 107.3718 -DE/DX = 0.0 ! ! A81 A(52,21,53) 107.4181 -DE/DX = 0.0 ! ! A82 A(1,28,29) 113.71 -DE/DX = 0.0 ! ! A83 A(1,28,30) 110.1996 -DE/DX = 0.0 ! ! A84 A(1,28,31) 109.7509 -DE/DX = 0.0 ! ! A85 A(29,28,30) 107.7305 -DE/DX = 0.0 ! ! A86 A(29,28,31) 107.4083 -DE/DX = 0.0 ! ! A87 A(30,28,31) 107.8372 -DE/DX = 0.0 ! ! A88 A(1,32,33) 109.8015 -DE/DX = 0.0 ! ! A89 A(1,32,34) 113.5557 -DE/DX = 0.0 ! ! A90 A(1,32,35) 110.6026 -DE/DX = 0.0 ! ! A91 A(33,32,34) 107.5011 -DE/DX = 0.0 ! ! A92 A(33,32,35) 107.5828 -DE/DX = 0.0 ! ! A93 A(34,32,35) 107.5722 -DE/DX = 0.0 ! ! A94 A(3,36,4) 103.4964 -DE/DX = 0.0 ! ! A95 A(3,36,39) 110.06 -DE/DX = 0.0 ! ! A96 A(3,36,40) 112.6198 -DE/DX = 0.0 ! ! A97 A(4,36,39) 111.6003 -DE/DX = 0.0 ! ! A98 A(4,36,40) 111.9827 -DE/DX = 0.0 ! ! A99 A(39,36,40) 107.1452 -DE/DX = 0.0 ! ! A100 A(11,43,45) 95.3704 -DE/DX = 0.0 ! ! A101 A(11,44,46) 98.9763 -DE/DX = 0.0 ! ! A102 A(43,45,46) 107.0736 -DE/DX = 0.0 ! ! A103 A(43,45,47) 110.3963 -DE/DX = 0.0 ! ! A104 A(43,45,48) 107.3078 -DE/DX = 0.0 ! ! A105 A(46,45,47) 111.3344 -DE/DX = 0.0 ! ! A106 A(46,45,48) 111.7259 -DE/DX = 0.0 ! ! A107 A(47,45,48) 108.9173 -DE/DX = 0.0 ! ! A108 A(44,46,45) 108.0383 -DE/DX = 0.0 ! ! A109 A(44,46,49) 107.5067 -DE/DX = 0.0 ! ! A110 A(44,46,50) 109.8101 -DE/DX = 0.0 ! ! A111 A(45,46,49) 111.526 -DE/DX = 0.0 ! ! A112 A(45,46,50) 110.7598 -DE/DX = 0.0 ! ! A113 A(49,46,50) 109.1313 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 50.0166 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -70.8528 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) 169.4548 -DE/DX = 0.0 ! ! D4 D(28,1,2,4) -66.8866 -DE/DX = 0.0 ! ! D5 D(28,1,2,6) 172.2441 -DE/DX = 0.0 ! ! D6 D(28,1,2,16) 52.5516 -DE/DX = 0.0 ! ! D7 D(32,1,2,4) 172.6245 -DE/DX = 0.0 ! ! D8 D(32,1,2,6) 51.7551 -DE/DX = 0.0 ! ! D9 D(32,1,2,16) -67.9373 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 111.5698 -DE/DX = 0.0 ! ! D11 D(2,1,3,36) -49.147 -DE/DX = 0.0 ! ! D12 D(28,1,3,5) -133.4598 -DE/DX = 0.0 ! ! D13 D(28,1,3,36) 65.8234 -DE/DX = 0.0 ! ! D14 D(32,1,3,5) -9.1995 -DE/DX = 0.0 ! ! D15 D(32,1,3,36) -169.9163 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) 59.2629 -DE/DX = 0.0 ! ! D17 D(2,1,28,30) -61.8011 -DE/DX = 0.0 ! ! D18 D(2,1,28,31) 179.5859 -DE/DX = 0.0 ! ! D19 D(3,1,28,29) -46.0606 -DE/DX = 0.0 ! ! D20 D(3,1,28,30) -167.1247 -DE/DX = 0.0 ! ! D21 D(3,1,28,31) 74.2623 -DE/DX = 0.0 ! ! D22 D(32,1,28,29) -175.7088 -DE/DX = 0.0 ! ! D23 D(32,1,28,30) 63.2271 -DE/DX = 0.0 ! ! D24 D(32,1,28,31) -55.3859 -DE/DX = 0.0 ! ! D25 D(2,1,32,33) 66.3676 -DE/DX = 0.0 ! ! D26 D(2,1,32,34) -54.0068 -DE/DX = 0.0 ! ! D27 D(2,1,32,35) -175.0542 -DE/DX = 0.0 ! ! D28 D(3,1,32,33) 176.3219 -DE/DX = 0.0 ! ! D29 D(3,1,32,34) 55.9476 -DE/DX = 0.0 ! ! D30 D(3,1,32,35) -65.0998 -DE/DX = 0.0 ! ! D31 D(28,1,32,33) -56.2798 -DE/DX = 0.0 ! ! D32 D(28,1,32,34) -176.6541 -DE/DX = 0.0 ! ! D33 D(28,1,32,35) 62.2984 -DE/DX = 0.0 ! ! D34 D(1,2,4,36) -34.2139 -DE/DX = 0.0 ! ! D35 D(1,2,4,41) -154.5536 -DE/DX = 0.0 ! ! D36 D(1,2,4,42) 85.3869 -DE/DX = 0.0 ! ! D37 D(6,2,4,36) 87.8909 -DE/DX = 0.0 ! ! D38 D(6,2,4,41) -32.4487 -DE/DX = 0.0 ! ! D39 D(6,2,4,42) -152.5083 -DE/DX = 0.0 ! ! D40 D(16,2,4,36) -152.4269 -DE/DX = 0.0 ! ! D41 D(16,2,4,41) 87.2334 -DE/DX = 0.0 ! ! D42 D(16,2,4,42) -32.8261 -DE/DX = 0.0 ! ! D43 D(1,2,6,9) 71.443 -DE/DX = 0.0 ! ! D44 D(1,2,6,37) -57.4018 -DE/DX = 0.0 ! ! D45 D(1,2,6,38) -172.4971 -DE/DX = 0.0 ! ! D46 D(4,2,6,9) -44.0997 -DE/DX = 0.0 ! ! D47 D(4,2,6,37) -172.9445 -DE/DX = 0.0 ! ! D48 D(4,2,6,38) 71.9601 -DE/DX = 0.0 ! ! D49 D(16,2,6,9) -166.8585 -DE/DX = 0.0 ! ! D50 D(16,2,6,37) 64.2967 -DE/DX = 0.0 ! ! D51 D(16,2,6,38) -50.7986 -DE/DX = 0.0 ! ! D52 D(1,3,5,7) -150.3143 -DE/DX = 0.0 ! ! D53 D(1,3,5,17) 19.3978 -DE/DX = 0.0 ! ! D54 D(36,3,5,7) 6.3524 -DE/DX = 0.0 ! ! D55 D(36,3,5,17) 176.0645 -DE/DX = 0.0 ! ! D56 D(1,3,36,4) 29.5638 -DE/DX = 0.0 ! ! D57 D(1,3,36,39) -89.8213 -DE/DX = 0.0 ! ! D58 D(1,3,36,40) 150.6978 -DE/DX = 0.0 ! ! D59 D(5,3,36,4) -130.2349 -DE/DX = 0.0 ! ! D60 D(5,3,36,39) 110.38 -DE/DX = 0.0 ! ! D61 D(5,3,36,40) -9.1009 -DE/DX = 0.0 ! ! D62 D(2,4,36,3) 3.7503 -DE/DX = 0.0 ! ! D63 D(2,4,36,39) 122.0717 -DE/DX = 0.0 ! ! D64 D(2,4,36,40) -117.8127 -DE/DX = 0.0 ! ! D65 D(41,4,36,3) 124.2866 -DE/DX = 0.0 ! ! D66 D(41,4,36,39) -117.392 -DE/DX = 0.0 ! ! D67 D(41,4,36,40) 2.7236 -DE/DX = 0.0 ! ! D68 D(42,4,36,3) -115.0074 -DE/DX = 0.0 ! ! D69 D(42,4,36,39) 3.314 -DE/DX = 0.0 ! ! D70 D(42,4,36,40) 123.4296 -DE/DX = 0.0 ! ! D71 D(3,5,7,8) 118.5006 -DE/DX = 0.0 ! ! D72 D(3,5,7,18) -123.2848 -DE/DX = 0.0 ! ! D73 D(3,5,7,19) -3.9956 -DE/DX = 0.0 ! ! D74 D(17,5,7,8) -51.5318 -DE/DX = 0.0 ! ! D75 D(17,5,7,18) 66.6828 -DE/DX = 0.0 ! ! D76 D(17,5,7,19) -174.0281 -DE/DX = 0.0 ! ! D77 D(2,6,9,10) -127.4457 -DE/DX = 0.0 ! ! D78 D(2,6,9,15) 62.5769 -DE/DX = 0.0 ! ! D79 D(37,6,9,10) 0.3998 -DE/DX = 0.0 ! ! D80 D(37,6,9,15) -169.5776 -DE/DX = 0.0 ! ! D81 D(38,6,9,10) 115.2126 -DE/DX = 0.0 ! ! D82 D(38,6,9,15) -54.7648 -DE/DX = 0.0 ! ! D83 D(5,7,8,10) -46.5633 -DE/DX = 0.0 ! ! D84 D(5,7,8,11) -176.3611 -DE/DX = 0.0 ! ! D85 D(5,7,8,20) 68.7946 -DE/DX = 0.0 ! ! D86 D(18,7,8,10) -166.6511 -DE/DX = 0.0 ! ! D87 D(18,7,8,11) 63.551 -DE/DX = 0.0 ! ! D88 D(18,7,8,20) -51.2932 -DE/DX = 0.0 ! ! D89 D(19,7,8,10) 76.2599 -DE/DX = 0.0 ! ! D90 D(19,7,8,11) -53.538 -DE/DX = 0.0 ! ! D91 D(19,7,8,20) -168.3822 -DE/DX = 0.0 ! ! D92 D(7,8,10,9) -20.1483 -DE/DX = 0.0 ! ! D93 D(7,8,10,13) -136.6627 -DE/DX = 0.0 ! ! D94 D(7,8,10,21) 106.6832 -DE/DX = 0.0 ! ! D95 D(11,8,10,9) 109.2413 -DE/DX = 0.0 ! ! D96 D(11,8,10,13) -7.2731 -DE/DX = 0.0 ! ! D97 D(11,8,10,21) -123.9272 -DE/DX = 0.0 ! ! D98 D(20,8,10,9) -135.3616 -DE/DX = 0.0 ! ! D99 D(20,8,10,13) 108.1241 -DE/DX = 0.0 ! ! D100 D(20,8,10,21) -8.5301 -DE/DX = 0.0 ! ! D101 D(7,8,11,12) 84.3232 -DE/DX = 0.0 ! ! D102 D(7,8,11,43) -37.8869 -DE/DX = 0.0 ! ! D103 D(7,8,11,44) -153.9387 -DE/DX = 0.0 ! ! D104 D(10,8,11,12) -46.0971 -DE/DX = 0.0 ! ! D105 D(10,8,11,43) -168.3071 -DE/DX = 0.0 ! ! D106 D(10,8,11,44) 75.6411 -DE/DX = 0.0 ! ! D107 D(20,8,11,12) -161.2417 -DE/DX = 0.0 ! ! D108 D(20,8,11,43) 76.5483 -DE/DX = 0.0 ! ! D109 D(20,8,11,44) -39.5035 -DE/DX = 0.0 ! ! D110 D(6,9,10,8) 129.8026 -DE/DX = 0.0 ! ! D111 D(6,9,10,13) -109.0212 -DE/DX = 0.0 ! ! D112 D(6,9,10,21) 6.3349 -DE/DX = 0.0 ! ! D113 D(15,9,10,8) -60.1137 -DE/DX = 0.0 ! ! D114 D(15,9,10,13) 61.0625 -DE/DX = 0.0 ! ! D115 D(15,9,10,21) 176.4186 -DE/DX = 0.0 ! ! D116 D(8,10,13,14) 48.802 -DE/DX = 0.0 ! ! D117 D(8,10,13,24) -73.6623 -DE/DX = 0.0 ! ! D118 D(8,10,13,25) 173.3186 -DE/DX = 0.0 ! ! D119 D(9,10,13,14) -72.7111 -DE/DX = 0.0 ! ! D120 D(9,10,13,24) 164.8245 -DE/DX = 0.0 ! ! D121 D(9,10,13,25) 51.8055 -DE/DX = 0.0 ! ! D122 D(21,10,13,14) 166.4954 -DE/DX = 0.0 ! ! D123 D(21,10,13,24) 44.031 -DE/DX = 0.0 ! ! D124 D(21,10,13,25) -68.988 -DE/DX = 0.0 ! ! D125 D(8,10,21,51) -61.1343 -DE/DX = 0.0 ! ! D126 D(8,10,21,52) 176.6289 -DE/DX = 0.0 ! ! D127 D(8,10,21,53) 57.8808 -DE/DX = 0.0 ! ! D128 D(9,10,21,51) 64.661 -DE/DX = 0.0 ! ! D129 D(9,10,21,52) -57.5758 -DE/DX = 0.0 ! ! D130 D(9,10,21,53) -176.3239 -DE/DX = 0.0 ! ! D131 D(13,10,21,51) 178.6381 -DE/DX = 0.0 ! ! D132 D(13,10,21,52) 56.4013 -DE/DX = 0.0 ! ! D133 D(13,10,21,53) -62.3467 -DE/DX = 0.0 ! ! D134 D(8,11,12,14) 63.4059 -DE/DX = 0.0 ! ! D135 D(8,11,12,22) -56.0205 -DE/DX = 0.0 ! ! D136 D(8,11,12,23) -172.4817 -DE/DX = 0.0 ! ! D137 D(43,11,12,14) -174.3588 -DE/DX = 0.0 ! ! D138 D(43,11,12,22) 66.2147 -DE/DX = 0.0 ! ! D139 D(43,11,12,23) -50.2464 -DE/DX = 0.0 ! ! D140 D(44,11,12,14) -58.6571 -DE/DX = 0.0 ! ! D141 D(44,11,12,22) -178.0835 -DE/DX = 0.0 ! ! D142 D(44,11,12,23) 65.4553 -DE/DX = 0.0 ! ! D143 D(8,11,43,45) -150.3792 -DE/DX = 0.0 ! ! D144 D(12,11,43,45) 87.2984 -DE/DX = 0.0 ! ! D145 D(44,11,43,45) -31.2026 -DE/DX = 0.0 ! ! D146 D(8,11,44,46) 127.3887 -DE/DX = 0.0 ! ! D147 D(12,11,44,46) -110.5122 -DE/DX = 0.0 ! ! D148 D(43,11,44,46) 8.2705 -DE/DX = 0.0 ! ! D149 D(11,12,14,13) -22.4294 -DE/DX = 0.0 ! ! D150 D(11,12,14,26) 98.2667 -DE/DX = 0.0 ! ! D151 D(11,12,14,27) -144.7862 -DE/DX = 0.0 ! ! D152 D(22,12,14,13) 95.7493 -DE/DX = 0.0 ! ! D153 D(22,12,14,26) -143.5545 -DE/DX = 0.0 ! ! D154 D(22,12,14,27) -26.6074 -DE/DX = 0.0 ! ! D155 D(23,12,14,13) -146.1861 -DE/DX = 0.0 ! ! D156 D(23,12,14,26) -25.4899 -DE/DX = 0.0 ! ! D157 D(23,12,14,27) 91.4572 -DE/DX = 0.0 ! ! D158 D(10,13,14,12) -33.6284 -DE/DX = 0.0 ! ! D159 D(10,13,14,26) -155.5334 -DE/DX = 0.0 ! ! D160 D(10,13,14,27) 87.713 -DE/DX = 0.0 ! ! D161 D(24,13,14,12) 87.5614 -DE/DX = 0.0 ! ! D162 D(24,13,14,26) -34.3436 -DE/DX = 0.0 ! ! D163 D(24,13,14,27) -151.0971 -DE/DX = 0.0 ! ! D164 D(25,13,14,12) -157.4947 -DE/DX = 0.0 ! ! D165 D(25,13,14,26) 80.6003 -DE/DX = 0.0 ! ! D166 D(25,13,14,27) -36.1532 -DE/DX = 0.0 ! ! D167 D(11,43,45,46) 50.2074 -DE/DX = 0.0 ! ! D168 D(11,43,45,47) -71.141 -DE/DX = 0.0 ! ! D169 D(11,43,45,48) 170.2938 -DE/DX = 0.0 ! ! D170 D(11,44,46,45) 24.0628 -DE/DX = 0.0 ! ! D171 D(11,44,46,49) 144.5505 -DE/DX = 0.0 ! ! D172 D(11,44,46,50) -96.8364 -DE/DX = 0.0 ! ! D173 D(43,45,46,44) -48.9368 -DE/DX = 0.0 ! ! D174 D(43,45,46,49) -166.8763 -DE/DX = 0.0 ! ! D175 D(43,45,46,50) 71.369 -DE/DX = 0.0 ! ! D176 D(47,45,46,44) 71.8176 -DE/DX = 0.0 ! ! D177 D(47,45,46,49) -46.1218 -DE/DX = 0.0 ! ! D178 D(47,45,46,50) -167.8766 -DE/DX = 0.0 ! ! D179 D(48,45,46,44) -166.1565 -DE/DX = 0.0 ! ! D180 D(48,45,46,49) 75.9041 -DE/DX = 0.0 ! ! D181 D(48,45,46,50) -45.8507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-2\Freq\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\15- Nov-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq\\Title\\0,1\C,8.0786705947,-7.6889428981,3.9366585299\C,8 .9444845903,-6.6325062459,4.7189712691\C,7.1628648993,-6.6593887633,3. 2817438433\C,7.8670727355,-5.7598475153,5.4130110623\C,7.1686727096,-6 .4007206912,1.9662069849\C,9.8775082631,-5.7796443923,3.7961477043\C,6 .8332247187,-5.0984766435,1.3024162066\C,8.0811239171,-4.5768253241,0. 5186141309\C,9.2082732576,-4.7272278722,2.8850579367\C,9.4507407609,-4 .6421154926,1.3508806251\C,7.8268207728,-3.1748335992,-0.1231644892\C, 8.0905805461,-2.0599165677,0.8996343969\C,10.3016641088,-3.3426382679, 1.1753684808\C,9.560043385,-2.0086691289,1.3681078967\O,8.5963233459,- 3.8034007349,3.4105090859\H,9.5944668632,-7.1366814897,5.4442561798\H, 7.6031454009,-7.1446252786,1.3011290818\H,6.0224360359,-5.2340643672,0 .578213665\H,6.5009865867,-4.3585661591,2.0320019057\H,8.2104680696,-5 .2719066546,-0.3158131691\C,10.2991832006,-5.7940769978,0.7822044662\H ,7.4529602921,-2.2698615616,1.7629104307\H,7.783877432,-1.0947077963,0 .487479903\H,10.7303829196,-3.3764955366,0.1690127567\H,11.1606256517, -3.3928326581,1.855435223\H,10.1040697372,-1.2382696504,0.8119405728\H ,9.574707192,-1.7193308902,2.4208992525\C,7.3321042556,-8.6199915122,4 .9238758655\H,6.6617722486,-8.0917166583,5.6033912586\H,8.0506107639,- 9.1801512816,5.5324663392\H,6.729170879,-9.3436963966,4.3658396423\C,8 .8804074345,-8.5957020004,2.9989217851\H,9.5435982764,-9.2412803005,3. 5844147111\H,9.4986361354,-8.0492947088,2.2887866121\H,8.2106552598,-9 .243974657,2.4239105946\C,6.6884240651,-5.7366513862,4.3910193276\H,10 .536407838,-6.4391688308,3.2330471644\H,10.5168505587,-5.1879733636,4. 4625973876\H,5.7632860047,-6.1247303052,4.8330438485\H,6.4765770237,-4 .7292398142,4.0359045851\H,8.2337641353,-4.7551981877,5.622266552\H,7. 5663116839,-6.2125006498,6.3613195249\S,6.0767199816,-3.0632257846,-0. 7658579524\S,8.9412325114,-2.9303828556,-1.6492478556\C,6.4633839946,- 1.8907043149,-2.1119688839\C,7.6519089039,-2.4609411039,-2.8738490185\ H,6.6901690742,-0.9022642693,-1.7029660557\H,5.5743697326,-1.817152504 ,-2.7447887522\H,8.0914654258,-1.7182874225,-3.5461680139\H,7.35535185 31,-3.3380327429,-3.4539385618\H,9.8032139558,-6.7604770257,0.87747486 59\H,11.2776751431,-5.8572609982,1.2685016461\H,10.4738448745,-5.62022 77482,-0.283740549\\Version=ES64L-G09RevD.01\State=1-A\HF=-1651.881573 7\RMSD=1.862e-09\RMSF=8.778e-06\ZeroPoint=0.4677908\Thermal=0.4892883\ Dipole=0.4286982,-0.4838876,-0.2876807\DipoleDeriv=0.0725249,0.0178912 ,-0.0606651,-0.0241599,0.2135491,-0.1550369,-0.0340388,0.0640225,0.015 0208,0.160866,0.1307972,-0.0719687,0.0891516,0.1232623,0.0074191,-0.00 09098,-0.1153421,0.1875001,-0.0860688,-0.2549015,0.1489828,-0.2135684, -0.1314068,0.1752699,-0.1158194,-0.2090803,0.3220731,0.0157417,0.00435 99,-0.0027102,0.0467172,0.0667498,-0.077967,0.017525,-0.0441059,0.1153 578,-0.3236698,-0.246802,-0.0458027,-0.161469,0.0295948,-0.1745486,0.0 61262,0.1458597,-0.0436184,0.025087,-0.0068619,0.0366361,0.000349,-0.1 20769,0.2005074,-0.0940469,0.3176708,-0.2594807,0.1383866,0.0513378,0. 0596274,0.0015449,-0.0449632,0.1514862,0.00376,0.0676134,0.02813,0.050 4268,0.0160124,0.0979299,-0.000384,0.0677705,-0.0042675,0.0709763,0.00 5361,0.0807053,0.4630131,-0.2239747,-0.0268939,-0.0625857,1.1087546,-0 .2234437,-0.0102841,-0.2145539,1.2338402,0.0558597,-0.0634564,0.009037 8,-0.0623305,-0.0243719,0.2713744,-0.0227694,0.097173,-0.2324558,0.441 5424,-0.0523739,0.0140087,-0.0376917,0.1980716,-0.1275422,0.0236349,-0 .0953741,0.7038042,-0.0527968,-0.0031232,0.014937,0.0149925,0.0318444, 0.0543448,0.0403261,-0.0420586,-0.0363491,0.0931646,0.082276,-0.049389 7,0.0427262,0.1628049,-0.1369875,0.0302587,0.000444,0.0689867,0.106746 8,0.0003574,0.0055973,0.0039653,0.0681767,-0.0419478,-0.0622855,-0.033 1767,0.1414338,-0.5545911,0.2473409,0.0857116,0.1454789,-1.0534567,-0. 0336543,0.1196668,-0.077611,-0.8830023,-0.0890725,0.0594534,-0.1005692 ,0.0733994,-0.0416875,0.0858808,-0.0975998,0.1256708,-0.1511319,0.0980 855,0.1178029,0.0809061,0.0658396,-0.0326953,-0.0407741,0.0480296,-0.0 706025,-0.051973,-0.0778195,0.0299395,-0.1452897,-0.0196191,0.0570216, 0.040541,-0.1117642,0.0337107,-0.071642,0.0488276,0.0105016,0.042694,0 .0546945,-0.0387924,-0.0541926,0.060487,-0.0849686,0.0127424,0.0081153 ,0.0135544,-0.0091287,0.0013994,-0.0613396,-0.0777925,0.0148252,-0.066 1408,-0.068534,0.0804134,0.0236061,0.016616,0.0197434,0.0147893,-0.044 3484,0.0433783,0.0195087,0.0053983,-0.0317356,-0.0708628,0.0694789,-0. 0500675,0.1169564,-0.0615573,0.0853758,-0.0032235,-0.0799777,0.0002977 ,0.0660581,-0.0383576,0.0680363,-0.1501908,0.0787684,-0.0636465,0.1117 489,0.0391141,0.0656376,-0.0144495,0.1193506,-0.0196766,-0.030744,0.01 46434,0.0863028,-0.0010698,-0.148464,-0.1250173,0.0133605,-0.1080838,0 .0466508,0.0092729,0.0256007,-0.1791543,0.0136895,-0.0375021,-0.046255 5,-0.0599578,0.0151978,-0.0886262,-0.1354174,0.079174,0.0671874,0.1200 701,0.0077843,-0.0081641,0.0251965,-0.0512126,0.013477,0.0527951,-0.06 39945,-0.0427024,-0.0956368,-0.1424372,0.082289,0.0249011,0.0040182,-0 .0159228,0.0892266,0.0271782,0.038909,-0.0437531,0.1007805,-0.0276963, 0.0505856,0.1085322,0.0802719,0.0302591,-0.0889354,0.1035422,-0.045636 2,-0.042385,-0.0533072,0.0940164,-0.0978707,0.0457728,-0.0543989,0.116 8789,-0.0594714,0.1237811,-0.0529437,-0.0127647,-0.1249559,-0.0351407, -0.1082309,-0.0961923,-0.0266186,-0.0745666,-0.0861257,-0.0060001,0.06 91004,0.0370766,0.0433756,0.0177862,0.071043,-0.0264656,0.0651163,-0.0 039413,0.0158351,-0.0247557,0.1193014,-0.068442,0.0889408,-0.0660173,0 .0598847,-0.0912999,0.1043632,-0.0114241,-0.0266813,-0.0600159,0.09168 24,-0.0583171,0.0312306,0.0584709,0.0904108,0.0400785,-0.0422346,-0.03 27474,-0.1068977,-0.0732197,-0.0553431,-0.0498084,-0.0798576,-0.050404 5,-0.1098136,-0.0074049,0.1044597,0.1324287,-0.0380713,0.1334358,0.054 1901,-0.0671824,-0.0011344,-0.0540266,0.0130556,-0.0219086,0.0820784,0 .0487931,0.0819289,-0.0070965,-0.0300347,0.1101533,-0.0542007,0.005715 9,-0.0109269,-0.0398001,-0.0792175,-0.0818461,-0.0511479,-0.0412975,-0 .0862787,-0.0417387,-0.0114027,-0.129081,-0.0591347,0.0735549,-0.11165 79,0.0491629,0.01975,0.0909638,0.0456182,-0.075788,0.0626308,0.0336548 ,-0.0689956,0.0755098,-0.0963196,0.0293159,-0.0366453,0.0586249,0.0377 383,0.0173765,-0.0367047,-0.0596353,-0.0446313,-0.0957542,-0.1052831,- 0.0386493,-0.0464834,0.0671667,-0.0181026,-0.0187188,0.0736282,-0.0210 809,0.0297531,0.1352507,0.0497644,0.0886607,-0.1904018,-0.3463846,0.05 38331,-0.0674598,0.0743691,-0.1363917,-0.0939426,-0.0133445,-0.0115528 ,-0.3389,-0.2387346,0.0016342,0.1086865,-0.0000562,-0.2937029,0.044811 5,0.1068699,0.0485307,-0.4405771,0.0141121,0.0684539,-0.1058984,0.0129 961,0.2114078,-0.0961698,-0.1867332,-0.0714969,0.1933692,0.1469794,-0. 0150384,0.2325635,0.005064,0.0772095,0.1066637,0.2082817,-0.0351226,0. 251646,0.0575656,-0.106947,0.0637873,-0.0217484,-0.1436649,0.0222867,0 .032567,-0.0017354,-0.0306981,-0.0610253,0.0461737,-0.0895219,0.044809 2,0.0600117,0.0598992,-0.0755936,0.0408014,0.0092231,0.0154858,-0.0325 532,0.03567,-0.0297106,0.0198114,0.0886647,0.0268634,0.1093523,-0.1017 084,-0.0303686,-0.008914,-0.1491541,-0.0067719,-0.0303066,-0.0812491,- 0.0688283,-0.0402896,-0.0717055,0.0110697,-0.09688,0.0002113,-0.053235 2,-0.1576395,0.0338422,-0.0191586,-0.0110696,0.1081466,-0.1407011,0.05 64648,-0.0963675,0.0263626,0.0430631,0.0011253,-0.1215165,0.0077388,0. 0244737,0.0645716,-0.0071247,0.0378511,-0.0266824,0.0564922,0.0660587, 0.062208,0.0198375,-0.1588996\Polar=280.0340545,-3.5771055,291.7392709 ,7.6566689,-50.9774671,339.4855616\AAT=0.0763235,0.0229426,-0.0898878, 0.0556169,-0.2619571,-0.3933636,-0.1640054,-0.0167577,0.0599569,-0.220 5098,0.4363194,0.2820924,-0.2659214,0.2559626,0.2173247,0.0984637,-0.1 526237,-0.10239,0.0889673,-0.1782218,0.0067019,-0.1518411,-0.0344438,- 0.1058849,-0.1616483,0.1671623,-0.0636391,0.0539361,-0.087475,-0.00624 98,0.0931898,0.0029146,0.0483274,-0.04752,0.0503037,0.0521982,-0.01372 14,0.0683177,-0.3476205,0.1816411,-0.0292874,-0.205809,0.0884311,0.086 3306,0.0245376,0.3826677,-0.6558686,-0.5556494,0.3362597,-0.697226,-0. 6839765,-0.0894067,0.4383199,0.317897,-0.2228658,0.2543617,0.4658094,0 .0174477,0.1045025,0.2804603,0.0016496,-0.0747013,0.0408616,0.1244667, -0.230381,-0.1326008,-0.0583758,0.1454379,0.1107193,-0.065318,0.019192 6,0.0613023,0.2005709,0.501661,-0.8175824,-0.9809816,0.1883867,0.61342 63,0.2294467,-1.0607477,-0.2683881,-0.4942828,0.7742219,0.2773826,-0.3 196466,0.3051677,0.1060838,0.0502301,0.4201651,0.100629,-0.1000051,0.0 145048,-0.1937014,0.2372772,0.0992817,-0.0589094,0.5026817,0.0577815,- 0.0482782,0.0482098,-0.1030161,0.0220772,0.0873298,0.0152075,0.1160607 ,0.0648434,-0.1216259,-0.0712237,0.0198991,0.1728621,0.0406015,-0.0577 736,0.0560707,0.0568215,0.1735592,-0.0847204,-0.0461439,-0.0153244,-0. 0821862,-0.0135266,0.0460771,0.0270333,-0.0575304,0.0223699,0.0156256, 0.0604394,-0.0949434,-1.0545273,1.3450151,1.2798469,-0.0099761,-0.0549 467,-0.6133631,0.211214,-0.1020094,0.0430736,-0.1506236,-0.0971946,-0. 0213279,-0.0079684,0.0008734,-0.0487935,-0.11905,-0.0434517,-0.1498007 ,0.1510926,-0.147515,0.1409541,0.0723059,0.079238,-0.0862515,-0.106436 ,0.0426999,0.0681159,-0.2037398,-0.0358827,0.0759882,-0.0574642,-0.197 4565,-0.0551941,-0.0150406,-0.0029415,0.0031616,0.1564452,-0.1472501,- 0.2050176,-0.0736841,0.0188909,0.1779455,0.0661661,0.1148462,0.0022813 ,-0.0528538,0.0954118,0.1275468,-0.004059,0.063453,-0.1504202,0.016880 3,0.0144325,0.0165995,-0.0149973,-0.1056643,0.0624805,0.0089415,-0.045 5466,0.0856968,0.07457,0.0443045,0.1513422,0.1380373,0.1278348,-0.1061 064,-0.0073663,0.0051689,-0.1124133,0.0745519,-0.1200572,-0.0347468,-0 .0490841,-0.0537419,0.1310239,0.0226429,-0.0752718,0.1187718,-0.002883 9,0.0547013,0.0283387,-0.3222472,-0.0727794,0.0898003,0.057389,0.02256 64,-0.0782143,0.1759946,-0.0573899,-0.0924618,0.2341723,0.0992513,-0.0 62456,-0.0210317,0.0322056,-0.0147769,0.1021666,0.1314399,0.066065,-0. 1390267,0.0023618,0.2079028,-0.0852861,0.0206902,0.0408103,-0.0756449, -0.0163316,-0.0842873,0.1138139,0.0331055,-0.2883541,0.0506584,-0.0238 728,-0.2355382,0.1157309,-0.0085666,-0.0017091,-0.022327,0.0423693,-0. 0612382,-0.0284018,-0.0167585,0.0132708,-0.0187878,0.0204033,-0.357629 4,0.0674237,-0.1843081,0.0326069,0.0950205,0.061625,0.2819415,0.225090 9,0.2764856,0.0309853,-0.0855653,-0.1177629,-0.1990918,0.15344,0.23194 37,-0.1483632,-0.2547478,-0.1793494,0.296589,-0.1542875,0.0798385,0.32 39712,-0.2178018,-0.2389469,0.1061385,-0.0629646,-0.1033746,-0.0064484 ,0.1855468,-0.0135729,-0.1147941,0.0297689,-0.0275278,0.0238293,0.1018 901,-0.0154855,0.0431125,0.1024864,0.0201255,-0.1641184,0.0340572,0.24 55979,-0.084545,-0.1176747,-0.1258876,-0.1958965,-0.1322383,-0.1561096 ,-0.050138,-0.0613432,-0.0063275,0.1400071,0.0099801,0.2259263,0.21800 72,-0.0421338,-0.0547198,0.2937587,0.0120665,-0.2631559,0.0455633,0.09 52886,-0.1370792,0.0163692,-0.1069124,0.3174051,-0.0563667,0.020182,0. 3607263,-0.0024804,-0.0997893,0.0034551,-0.1018344,-0.187911,0.1780415 ,0.1374605,0.1554456,0.1111517,-0.0584746,0.0437299,-0.027832,0.108999 1,0.1389969,-0.161577,-0.0649371,0.0127656,0.0033323,0.1812731,-0.2062 791,-0.1279903,0.0640005,-0.0640495,0.1144873,-0.1107235,-0.1320409,-0 .1967617,-0.0684074,0.1283128,-0.0153249,-0.0862752,-0.0038026,-0.1915 371,0.1913004,0.1565531,0.171194,0.0714795,-0.027813,-0.0133419,0.1132 914,-0.0191885,-0.0719548,0.2949721,-0.1036406,0.0229772,0.3024522,-0. 1666442,0.02633,0.0086002,-0.0479576,0.0304317,-0.1689002,-0.0080995,- 0.0320923,-0.2017418,0.1063336,-0.0067631,0.0500144,0.236568,0.0905369 ,-0.0898171,-0.2682912,0.3619573,-0.1984059,-0.581072,0.1422943,0.0903 034,0.2936346,0.1945262,-0.6242123,-0.0746032,-0.5054577,-0.3538323,0. 2148104,-0.2099307,-0.027062,0.0331589,0.0041759,0.1327377,-0.3200847, -0.059232,0.0789629,0.7103861,0.548974,0.2665637,-0.2606325,-0.1267519 ,0.0430958,0.3461695,-0.0084916,0.0268274,-0.6246266,-0.4033079,-0.115 2547,0.0434451,-0.0535611,-0.4107098,0.0787242,0.2405676,0.068122,-0.1 537217,-0.1294884,-0.043481,0.0335371,0.1236851,0.2364758,-0.0338448,- 0.173769,0.0085305,0.12763,0.0722213,-0.0384971,0.0409983,-0.0673085,0 .0864247,0.0768546,0.0668866,0.2441099,-0.1306762,-0.0617014,-0.210262 ,0.0930457,0.1889585,-0.1847756,-0.039497,0.0347947,-0.3361858,0.22895 8,0.1026215,-0.0531913,-0.0253203,0.006929,-0.109554,0.0188281,-0.3472 677,-0.1876119,-0.027792,-0.0443819,0.0777431,0.2950293,-0.0384162,-0. 0492869,0.0291325,0.156835,0.0247406,-0.0609726,-0.0726732,-0.032888,- 0.1893075,-0.0129331,0.0881553,-0.0523307,0.0539574,0.1749246,0.182665 5,0.0664163\GPTens=-5.1809712,17.2006881,-1.4349018,51.0021692,12.1018 459,-14.0563223,69.2848946,2.6554335,-2.6229793\OptRot=2.3774757,0.625 1277,-4.6003042,0.6251277,-2.7914484,1.0112719,-4.6003042,1.0112719,4. 7118681\DQPolar=40.7176647,16.1026639,-56.8203286,17.6833658,-53.42777 9,61.6238641,57.432139,-188.9734494,131.5413104,15.5059032,56.6181413, 101.148899,-3.7418157,9.428126,-5.6863102,66.0659716,-72.128692,-7.105 0146\PG=C01 [X(C20H30O1S2)]\NImag=0\\0.43260768,-0.05133020,0.50585207 ,-0.04460791,0.00786061,0.46394271,-0.08979992,-0.02211576,-0.01346995 ,0.51420927,-0.01323719,-0.08714879,-0.01207728,-0.06295812,0.42970386 ,-0.01540658,-0.02094757,-0.08571216,0.07238142,-0.06222793,0.48192258 ,-0.10078942,0.04088018,-0.01476599,-0.02896659,0.00058226,-0.03065745 ,0.28180021,0.04913481,-0.11802744,0.02373163,-0.00265592,0.01359174,- 0.00185891,-0.10983736,0.38113209,-0.01978848,0.02342364,-0.09256826,- 0.02502259,-0.00125840,-0.01938450,0.00978770,-0.05867119,0.82911939,0 .00891589,-0.00082996,-0.00193030,-0.11338098,0.03371985,0.02811261,0. 00560735,-0.00791645,-0.00852365,0.41163072,0.01335518,-0.02286087,-0. 02071862,0.03207810,-0.10389120,-0.01971970,-0.01186951,-0.00048175,-0 .01322991,0.08354635,0.58712161,0.00657042,-0.01374977,-0.01094429,0.0 2778517,-0.01821917,-0.09221472,-0.01762736,-0.00965162,-0.03265990,-0 .03102916,-0.01104212,0.55324551,0.00199776,0.00387352,-0.01442304,-0. 00238464,0.00126175,-0.00090015,-0.05862464,0.02277181,0.01050448,-0.0 0185077,0.00128319,0.00025247,0.22608748,-0.00082706,-0.00213297,0.026 05099,0.00027847,-0.00353991,0.00085646,0.03198412,-0.11018963,0.07514 458,0.00119583,-0.00221633,-0.00240737,-0.15470346,0.50763821,-0.00381 415,0.01158625,-0.01642694,0.00164896,0.00161260,-0.00075076,0.0031979 4,0.07558810,-0.50715730,0.00110965,-0.00119027,0.00022020,-0.06070199 ,-0.03873998,0.82151650,-0.01212577,-0.01026926,0.00619287,-0.09826416 ,-0.02162920,0.02905895,-0.00385026,-0.00290741,-0.00087090,-0.0150502 9,-0.00935555,0.01633097,-0.00052939,-0.00091231,0.00015935,0.48683476 ,-0.01426953,-0.01344291,0.01268440,-0.01065382,-0.09425298,0.02157721 ,-0.00080990,-0.00174570,-0.00007324,0.00830147,0.01079042,-0.01011099 ,-0.00057978,0.00016154,0.00066781,-0.04394854,0.50535292,-0.00684397, -0.00372423,0.00833977,0.01784944,0.02043166,-0.09144910,-0.00183536,- 0.00232688,0.00021753,0.01313830,0.00708268,-0.01420040,-0.00069642,-0 .00014275,0.00051649,-0.01046999,0.11426320,0.48902531,0.00822260,0.00 925705,0.00008310,0.00157851,-0.00206159,0.00160073,0.00463666,-0.0024 1801,-0.00560576,0.00040646,-0.00010050,-0.00047826,-0.07729877,0.0334 0726,-0.00781605,0.00011571,0.00031818,0.00025968,0.47519663,0.0013650 2,0.00308382,-0.00217581,0.00068443,-0.00004473,0.00048596,0.00124275, -0.00307123,0.01156179,0.00006606,-0.00058571,-0.00031698,0.04159510,- 0.18441177,0.04404424,0.00010556,-0.00014398,0.00049632,-0.05887418,0. 51371413,0.00429183,0.00001547,-0.00232410,-0.00005098,0.00014402,0.00 007404,-0.01214720,0.02803514,-0.01653913,0.00002294,0.00018682,-0.000 23262,-0.01190344,0.04172156,-0.10505907,-0.00036066,-0.00067255,-0.00 019944,0.05235182,0.07387996,0.55791714,-0.00004709,-0.00105993,-0.000 21612,0.00103086,0.00018640,0.00010596,-0.00180730,0.00298096,-0.00229 609,0.00011189,-0.00004864,0.00007351,0.00693366,-0.00716072,0.0010986 0,-0.00292989,-0.00178070,0.00155463,-0.11660859,-0.00997992,0.0272935 9,0.39250646,0.00143909,0.00228657,0.00042572,0.00058905,-0.00080238,0 .00058746,0.00017019,-0.00345416,-0.00176136,0.00023327,0.00014510,0.0 0000401,-0.02334604,-0.01742597,0.02106899,-0.00064013,0.00002453,0.00 076046,-0.01159928,-0.07847150,0.00253446,-0.01557344,0.48933402,-0.00 061351,-0.00036727,-0.00017561,-0.00091838,0.00017482,-0.00045335,0.00 022049,0.00034050,0.00138376,0.00002713,0.00003714,0.00003216,0.010390 16,0.01390756,-0.01380367,0.00230245,0.00033691,-0.00198076,0.03313819 ,0.00372011,-0.09092465,-0.03344194,0.08783261,0.49595175,0.00076754,- 0.00121979,0.00280689,0.02162095,-0.00731366,0.00352284,0.00162211,-0. 00108710,0.00602496,0.00069864,-0.00155438,0.00060068,0.00073442,0.003 04432,-0.00411083,-0.09442507,0.00935951,-0.00622455,-0.00299981,-0.00 014248,-0.00414495,0.00844117,0.00233603,-0.02513467,0.42095941,0.0013 5992,-0.00018692,-0.00308546,0.00145279,-0.01339899,0.01674705,0.00030 375,0.00029088,0.01108374,0.00031440,0.00264052,0.00045376,0.00355545, 0.00554295,-0.00885872,0.02018888,-0.09554143,0.02643466,-0.00256567,0 .00175580,0.00063590,-0.00077349,-0.00330401,0.00228327,-0.26239485,0. 62121920,0.00025727,-0.00095579,0.00168862,-0.00658737,0.01390517,-0.0 1932894,0.00050653,0.00070619,0.00489640,0.00010393,0.00099789,-0.0004 2488,0.00159675,-0.00024462,-0.00211857,-0.01595533,0.02881717,-0.1201 9425,-0.00094814,0.00037676,0.00041847,-0.01336723,0.00369949,-0.01986 736,-0.11142684,0.12411859,0.51148136,-0.00020608,-0.00055752,-0.00001 903,-0.00506921,0.00093111,-0.00152806,-0.00018066,0.00039305,-0.00061 057,0.00009355,-0.00015781,0.00018535,-0.00122486,-0.00038992,-0.00019 537,0.01670999,0.00811982,-0.00974254,-0.02140407,-0.00385516,-0.01026 445,-0.08896680,-0.00186722,-0.01779143,-0.07757403,0.00609972,-0.0016 5610,0.40658623,0.00015663,0.00039554,0.00026965,0.00083499,-0.0010255 5,0.00114680,0.00004052,0.00001432,-0.00093294,0.00034823,-0.00024165, -0.00049928,-0.00277167,0.00028900,0.00027835,0.00237151,0.00883425,0. 01222621,-0.00760197,-0.00103592,-0.00534609,0.00311460,-0.07242452,0. 00116352,0.00736750,-0.08016369,0.01265375,-0.03271133,0.44666194,-0.0 0038297,-0.00016127,0.00006868,-0.00217806,0.00029969,-0.00094136,-0.0 0012459,-0.00015305,-0.00075369,-0.00001397,-0.00025005,-0.00015965,0. 00026954,-0.00030341,0.00206039,0.00640486,0.00261962,-0.00594104,0.00 698335,-0.00142516,0.00991550,-0.00293593,-0.00244854,-0.08570154,-0.0 0950133,0.02004538,-0.13095526,-0.02539722,0.02517999,0.43270205,0.000 36212,0.00084254,0.00009199,-0.00000661,-0.00032490,0.00018921,0.00019 026,-0.00122056,-0.00013128,0.00004150,0.00003257,-0.00001453,-0.00462 907,-0.00056407,0.00232863,0.00045468,0.00010530,-0.00043364,0.0053277 1,-0.02041057,0.00690684,-0.06981858,0.00818801,-0.00401937,-0.0022712 4,0.00083429,0.00066534,-0.00681609,0.02044405,-0.00993901,0.29000876, -0.00007077,-0.00033787,-0.00007726,-0.00033476,0.00018089,-0.00014292 ,-0.00004907,0.00036804,0.00003436,0.00000876,0.00003259,0.00001378,-0 .00013793,-0.00021184,0.00070631,0.00070039,0.00008324,-0.00052355,-0. 00402229,-0.01115682,0.00770880,0.00889171,-0.13187801,0.01845061,-0.0 0215472,0.00100427,0.00164667,0.00805051,0.00093875,0.00161668,0.00022 329,0.38988997,-0.00016627,-0.00009059,-0.00005586,0.00011667,0.000059 63,-0.00004785,-0.00013446,0.00042652,0.00023200,-0.00002788,-0.000021 68,0.00003445,0.00198281,0.00027761,-0.00151636,0.00005203,-0.00018296 ,-0.00009248,0.00189863,0.01730896,-0.00983139,-0.00706669,0.01976549, -0.07684518,-0.00161656,0.00175578,-0.00088189,-0.00596111,0.01256016, -0.00746973,0.03716275,0.01661842,0.33017529,-0.00002378,-0.00008133,0 .00000208,-0.00004472,0.00004507,-0.00001217,0.00002919,0.00007649,0.0 0000964,0.00001749,-0.00000693,0.00000156,0.00025897,0.00010231,0.0000 1847,0.00017992,0.00031237,0.00008970,-0.00054714,0.00026946,-0.000055 09,0.00422030,0.00391102,0.00352823,0.00062905,-0.00020095,-0.00125633 ,0.00036666,-0.00150556,-0.00016115,-0.06573140,-0.00761824,-0.0094928 2,0.48992919,-0.00000716,0.00005173,0.00001727,0.00004463,0.00002031,- 0.00004330,-0.00002234,0.00001875,-0.00001427,-0.00000617,0.00000641,0 .00001512,-0.00007079,-0.00003416,0.00000203,0.00004723,-0.00015270,-0 .00008771,0.00036183,0.00015235,-0.00061185,-0.00239629,-0.02886843,-0 .01818132,-0.00015985,0.00030533,0.00068703,-0.00041569,0.00218681,-0. 00033639,-0.00868879,-0.13354566,-0.04585682,-0.02369451,0.55911793,-0 .00001846,-0.00010055,-0.00001393,-0.00004881,0.00005070,-0.00005476,- 0.00001859,0.00012376,-0.00004577,-0.00000459,-0.00001708,-0.00000147, 0.00031170,-0.00010460,-0.00033865,0.00017918,0.00004338,-0.00003494,- 0.00090738,0.00014876,0.00058405,0.00286236,0.00452230,0.01150198,-0.0 0103381,0.00111408,-0.00007577,-0.00135927,-0.00065584,0.00091276,-0.0 1168598,-0.04961831,-0.10979970,-0.04555455,-0.07715314,0.52002570,-0. 00004354,0.00007221,0.00002955,-0.00029927,-0.00009864,0.00011511,0.00 014003,-0.00001896,0.00012960,0.00001864,-0.00001469,-0.00004937,0.000 00841,0.00068360,-0.00046617,0.00028348,0.00044568,-0.00021828,-0.0019 5649,-0.00052205,-0.00252097,-0.01776152,-0.02098893,0.00070167,-0.007 58722,-0.00905931,0.01243290,-0.09601081,-0.03129025,0.00178199,0.0008 4522,0.00067270,-0.00077539,-0.01759724,0.02723489,0.00045749,0.522368 62,0.00004774,-0.00017395,-0.00012932,-0.00046859,-0.00010642,0.000154 75,0.00015972,0.00009196,0.00044885,0.00005675,-0.00000174,-0.00002387 ,0.00049303,-0.00014996,-0.00018336,0.00056335,0.00011266,-0.00062242, 0.00125291,-0.00001544,0.00072562,-0.00465020,0.00233344,-0.00491921,- 0.00879788,-0.00438039,0.01816377,-0.02611366,-0.11327085,-0.00011325, 0.00041715,0.00060578,-0.00031061,0.00761863,0.00199061,0.00597795,-0. 03063048,0.42960672,0.00001069,-0.00006904,-0.00012216,0.00030641,0.00 002465,0.00000480,0.00014126,-0.00023838,0.00083303,-0.00000613,0.0000 4001,0.00007250,0.00068606,0.00084113,-0.00101227,-0.00245859,-0.00258 250,-0.00214116,-0.00162414,-0.00015358,-0.00241375,-0.00879386,-0.012 88988,0.00246339,0.01860677,0.02831066,-0.00853658,0.01071787,0.013996 68,-0.07416454,-0.00219183,0.00051613,0.00221863,-0.00622455,0.0115782 1,-0.00012160,0.01936613,0.00354975,0.59269880,0.00000152,-0.00003517, 0.00001564,0.00000290,0.00004319,-0.00007109,-0.00005423,0.00003672,-0 .00011869,0.00000239,-0.00001811,-0.00000881,0.00002972,-0.00010322,0. 00007512,0.00017540,0.00036044,0.00018101,-0.00018826,0.00000889,-0.00 007029,0.00039555,0.00107347,-0.00021159,0.00095338,-0.00077195,-0.002 29811,0.01297099,-0.01199941,-0.00205363,-0.00773091,-0.00774737,-0.00 942803,-0.16621870,-0.00156113,-0.02306178,-0.10340052,0.03967386,0.00 838959,0.46600803,-0.00001789,-0.00003336,0.00001740,-0.00014008,0.000 06996,-0.00014844,-0.00007964,-0.00001597,-0.00011302,0.00001618,-0.00 001928,-0.00001972,0.00002301,-0.00015310,0.00006062,0.00073645,0.0003 1238,-0.00005446,0.00006931,0.00003652,0.00053118,0.00143239,0.0012278 3,0.00018158,0.00027415,-0.00146709,-0.00036588,0.00792908,-0.02487997 ,-0.00133847,-0.01980015,0.00193324,-0.00381901,-0.00627810,-0.0802563 8,-0.00292069,0.04400531,-0.15414908,-0.01494166,0.04788025,0.50821583 ,-0.00000450,-0.00004149,0.00000197,-0.00002809,0.00000846,0.00000300, -0.00000019,0.00001909,0.00006526,0.00000892,0.00003077,0.00001250,0.0 0007967,0.00000699,0.00003550,0.00006779,-0.00015947,-0.00005535,0.000 06336,0.00008465,-0.00011903,-0.00010558,-0.00000987,0.00049392,-0.001 38944,0.00207543,0.00213101,-0.00237575,0.00493399,-0.00160991,-0.0216 6165,-0.00218279,-0.01152444,-0.02708487,-0.00206986,-0.08355721,0.009 65276,-0.01336780,-0.08088626,-0.03468759,-0.00526523,0.59182713,0.000 18089,0.00063827,-0.00176737,-0.00392418,0.00084065,0.00259820,-0.0014 7358,0.00006971,0.00244061,-0.00109218,0.00005182,0.00112449,0.0006647 6,0.00000612,-0.00173256,-0.00684999,0.03483389,0.00144865,-0.00250472 ,0.00057862,0.00020008,-0.00356611,0.00053031,0.00276087,-0.22430799,0 .23767956,0.12751763,0.00255296,0.01152458,0.02213724,0.00048269,0.000 59985,0.00092624,-0.00241038,0.00120186,0.00017892,0.00137387,0.003363 49,0.00040891,-0.00164378,-0.00177963,0.00093911,0.23666581,-0.0004402 2,-0.00065422,0.00267199,0.00189896,0.00284260,-0.00587139,-0.00232460 ,-0.00234187,-0.00539659,-0.00116235,-0.00167872,0.00228523,-0.0023935 1,-0.00410146,0.00387458,0.03335503,-0.03805325,-0.00805279,0.00014407 ,-0.00048991,-0.00059875,0.00289107,0.00001745,0.00164128,0.24146297,- 0.41943942,-0.18981271,0.01112251,0.00001749,-0.02169476,-0.00052408,- 0.00153965,-0.00101260,0.00086577,-0.00155949,0.00010678,-0.00069284,- 0.00452799,-0.00157712,-0.00043834,-0.00260737,0.00057445,-0.28181324, 0.47842316,-0.00061526,0.00002359,0.00055604,0.00269538,-0.00151722,0. 00037569,-0.00033487,-0.00113747,-0.00372694,0.00060192,0.00051781,-0. 00546465,-0.00132708,-0.00108859,0.00121511,-0.00952139,0.00649483,0.0 2138771,-0.00087823,-0.00010061,-0.00099556,0.00358831,-0.00176434,0.0 0382555,0.13082037,-0.18726611,-0.20803925,0.03113793,-0.03803589,-0.0 2512860,-0.00013663,-0.00052037,0.00092317,-0.00084642,0.00184153,-0.0 0058296,-0.00119847,-0.00432355,-0.00209323,0.00069075,0.00051864,-0.0 0167019,-0.15893819,0.20631833,0.23597961,-0.00938016,0.00674540,-0.00 901671,-0.13534913,0.07141038,-0.10126213,-0.00213273,-0.00124210,-0.0 0111085,-0.01139635,0.00685308,-0.01310115,-0.00026006,0.00039099,0.00 008100,0.00865221,-0.01310679,0.01475538,0.00057418,0.00002548,-0.0001 6987,-0.00050540,0.00013528,0.00017841,-0.00416331,-0.00063980,0.00229 342,0.00102151,-0.00039935,0.00043574,0.00014016,0.00000199,-0.0000246 0,-0.00001287,0.00000244,-0.00000797,0.00007742,0.00008887,-0.00001191 ,-0.00001180,0.00002481,-0.00000118,0.00112654,-0.00049324,-0.00056836 ,0.15287882,-0.01430436,0.00800134,-0.01459538,0.07120929,-0.10134481, 0.07757729,-0.00113987,-0.00311620,-0.00184502,0.00913831,-0.00609425, 0.01210948,-0.00044343,0.00088208,-0.00035645,0.00781525,-0.01118361,0 .01318337,0.00078374,0.00003688,-0.00005797,-0.00047879,0.00021268,0.0 0013189,-0.00424216,0.00060511,0.00129248,0.00098860,-0.00038503,0.000 27024,0.00015396,0.00002952,-0.00005141,-0.00000145,-0.00000762,-0.000 00964,0.00010080,0.00013936,0.00004264,-0.00002336,0.00002408,0.000002 40,0.00061085,-0.00011055,-0.00031650,-0.07263300,0.11013389,-0.010272 64,0.00742997,-0.01069933,-0.10257665,0.07951432,-0.16041328,-0.001882 28,-0.00255027,-0.00258020,0.01087275,-0.00701203,0.01073120,-0.000881 33,0.00007536,0.00066040,-0.00903159,0.01143809,-0.01366943,0.00057368 ,-0.00003906,-0.00008227,0.00026292,0.00026495,-0.00002230,0.00395234, -0.00075536,-0.00091199,-0.00085068,0.00051437,-0.00036329,0.00010557, -0.00014354,0.00010570,-0.00001773,0.00002955,-0.00002170,-0.00008567, -0.00015272,-0.00006822,0.00001702,-0.00002601,-0.00001678,-0.00086154 ,0.00063385,0.00054446,0.10705676,-0.08683327,0.17365906,-0.00526541,- 0.00453956,0.00011905,-0.00093141,0.00106007,-0.00059369,0.00197849,0. 00242698,0.00381864,-0.00037998,0.00095175,0.00128399,-0.08415298,0.08 439333,0.06844624,0.00014541,0.00028548,-0.00004242,-0.00216415,0.0066 5595,0.00742345,0.00074161,-0.00067954,-0.00013849,0.00033736,-0.00034 582,-0.00026358,-0.00002601,0.00015963,-0.00002023,-0.00000449,-0.0000 1176,-0.00011220,-0.00000150,-0.00008082,0.00004083,-0.00009621,0.0000 1905,-0.00000398,0.00003013,0.00001245,-0.00002790,0.00008584,0.000076 57,0.00019563,-0.00001399,-0.00039493,-0.00027195,0.08174394,-0.001347 26,-0.00239191,0.00077106,-0.00029495,0.00051317,-0.00030741,-0.003140 71,0.00751336,0.00401901,-0.00021574,0.00055054,0.00058038,0.07985091, -0.17918031,-0.11357255,0.00006464,0.00013299,-0.00006458,0.01054835,- 0.01794680,-0.01577727,0.00093112,0.00026347,-0.00139262,0.00057231,-0 .00044017,-0.00029191,-0.00023361,-0.00034507,0.00002021,0.00012370,0. 00034996,0.00008183,0.00003278,0.00009019,-0.00016794,-0.00009459,0.00 004572,0.00000359,0.00003628,-0.00000578,0.00001466,-0.00031694,0.0002 4659,0.00020589,-0.00006036,-0.00014651,-0.00012797,-0.09348423,0.1938 3487,0.00060081,-0.00187887,0.00010588,-0.00011641,0.00021704,-0.00014 754,0.01438266,-0.02315727,-0.01998816,0.00062881,-0.00043938,-0.00033 616,0.06682882,-0.10969509,-0.15395078,0.00007641,0.00005609,-0.000043 19,-0.00527929,0.01104488,0.00934956,-0.00024853,0.00048032,0.00098588 ,0.00040010,0.00004780,-0.00016392,-0.00000038,-0.00031906,0.00000304, -0.00023073,-0.00010099,0.00008484,0.00000752,0.00003783,0.00004248,-0 .00002804,0.00004508,0.00001953,0.00000437,0.00001280,-0.00001103,-0.0 0008453,-0.00003447,0.00020954,-0.00009179,-0.00002535,-0.00005711,-0. 07637424,0.11716886,0.16766114,0.00028275,0.00007738,-0.00023366,-0.00 002482,0.00002354,0.00008544,-0.00060152,0.00047159,0.00128432,0.00000 257,-0.00011101,0.00005217,-0.00230980,0.00118754,-0.00470106,-0.00005 389,-0.00015908,-0.00014829,-0.18348963,-0.02507996,-0.12640429,-0.023 18821,-0.00503206,-0.01490054,-0.00000210,0.00048411,0.00156314,-0.001 60770,-0.00202253,0.00299280,-0.00077512,0.00057766,-0.00129624,-0.000 00022,0.00009040,0.00004615,-0.00083654,0.00050787,-0.00084157,-0.0000 9244,0.00019487,0.00007679,0.00049519,-0.00033383,-0.00036000,-0.00002 510,0.00000683,-0.00002743,0.00018770,0.00029391,0.00002273,0.20280245 ,-0.00181018,-0.00123488,0.00066764,-0.00029791,-0.00008507,-0.0002123 8,0.00131795,-0.00265107,-0.00056082,0.00000725,0.00020168,-0.00007139 ,0.02170079,0.00382049,0.02310591,0.00005100,0.00018728,-0.00009310,-0 .02281316,-0.05091600,-0.02620596,-0.00725852,-0.00205284,-0.00671216, 0.00027782,-0.00132124,0.00032157,-0.00066250,-0.00012301,0.00133471,- 0.00095741,0.00027913,-0.00095234,0.00022868,-0.00020916,-0.00015839,- 0.00023248,0.00008216,-0.00023951,-0.00006316,0.00007384,0.00012371,-0 .00098984,0.00050575,-0.00017316,0.00006530,0.00000078,0.00002037,-0.0 0083612,0.00026254,-0.00086900,0.02707294,0.05765207,0.00100896,0.0007 4451,-0.00049535,0.00015621,0.00001204,0.00016176,-0.00142152,0.001248 78,0.00108678,0.00014271,0.00012871,-0.00007054,-0.00931154,0.00128898 ,-0.01264837,0.00006906,0.00006566,-0.00001733,-0.12797861,-0.02932404 ,-0.15929200,0.01416801,0.00241034,0.00874577,0.00089541,-0.00028938,- 0.00097386,0.00231027,0.00168607,-0.00120003,-0.00012590,-0.00061811,0 .00027846,-0.00000627,-0.00010462,-0.00005463,0.00066572,-0.00018508,0 .00061922,0.00000289,-0.00011725,-0.00003974,-0.00097540,0.00034311,0. 00028065,-0.00002383,0.00002774,-0.00001932,0.00021745,0.00041488,0.00 030020,0.13748756,0.02114261,0.17671357,-0.00011999,-0.00008727,0.0000 3180,0.00000364,0.00010180,-0.00011775,-0.00007245,0.00006690,0.000435 28,-0.00003760,-0.00014854,-0.00001154,-0.00274001,0.00518066,0.004452 85,0.00008283,-0.00016923,-0.00003400,-0.07216047,0.05312592,0.0513903 4,-0.00739097,0.01757184,0.01799828,-0.00269982,0.00209672,0.00113397, 0.00114612,0.00028937,0.00005426,0.00057002,0.00072566,-0.00022363,-0. 00044037,-0.00007840,0.00062790,0.00002779,-0.00000947,-0.00012115,-0. 00004530,0.00004343,-0.00007502,0.00101348,-0.00136132,-0.00095656,-0. 00000842,-0.00004568,0.00000218,0.00100464,0.00155608,-0.00036800,0.00 822632,-0.01648997,-0.01549209,0.07558234,0.00012779,0.00021788,-0.000 08524,-0.00006636,-0.00010828,-0.00004390,-0.00012058,0.00019373,-0.00 157474,0.00030996,0.00043204,-0.00004202,0.00884602,-0.02039780,-0.019 74501,0.00018387,0.00018285,-0.00011975,0.05458939,-0.17148283,-0.1218 5398,-0.00275563,0.00863981,0.00842401,0.00014903,-0.00082010,-0.00028 176,0.00038007,-0.00001664,-0.00036742,0.00006688,0.00039507,0.0003679 7,-0.00064272,-0.00022230,0.00054539,0.00008757,0.00006597,0.00009935, -0.00005040,0.00002020,-0.00005876,-0.00159608,-0.00006313,-0.00034084 ,-0.00000816,0.00009473,0.00009191,0.00126083,-0.00372226,0.00285931,0 .00056000,-0.00243376,-0.00181804,-0.05840941,0.18945636,-0.00016552,- 0.00014922,0.00009128,-0.00004611,-0.00001892,-0.00001120,0.00068968,0 .00021381,-0.00028456,-0.00015168,-0.00001364,0.00015299,-0.00493842,0 .00979102,0.01280734,-0.00003154,0.00006636,0.00000674,0.05370308,-0.1 2442046,-0.17032658,0.00466567,-0.00903455,-0.01208108,-0.00060170,-0. 00001573,-0.00033799,-0.00042927,0.00019952,0.00012857,0.00071112,-0.0 0104493,-0.00018605,0.00010212,0.00013882,-0.00043131,0.00003593,-0.00 017206,0.00003544,0.00003669,-0.00012962,0.00014480,-0.00149073,-0.000 22549,-0.00095113,0.00002808,-0.00003926,-0.00000100,-0.00169627,0.002 77908,-0.00103469,0.00699994,-0.01367429,-0.01357653,-0.05965193,0.131 18647,0.19043761,-0.00000784,-0.00002846,-0.00003061,-0.00037322,-0.00 001504,-0.00005872,0.00005419,-0.00002610,0.00004766,-0.00006965,-0.00 006968,-0.00000463,0.00018098,0.00121294,-0.00077114,0.00081220,0.0003 8571,-0.00053493,-0.00906869,0.01527321,0.02296121,-0.04616780,0.02173 256,0.02411861,-0.00419204,-0.00015018,0.00154431,-0.00351639,-0.01311 275,-0.02365586,-0.00011547,0.00284328,0.00411451,0.00003837,0.0003833 8,-0.00072019,-0.00108469,0.00043933,-0.00104954,-0.00000121,0.0002033 3,0.00007194,0.00124480,-0.00053611,-0.00056651,0.00010863,0.00008367, -0.00010916,0.00032042,-0.00052421,-0.00003283,0.00051158,0.00064371,0 .00013196,-0.00380032,-0.00232583,0.00287165,0.06699793,-0.00000974,-0 .00007977,0.00001130,-0.00000521,0.00002335,0.00001140,-0.00003114,0.0 0017669,-0.00010593,-0.00003117,-0.00004804,0.00001666,-0.00025141,0.0 0108144,0.00084979,-0.00016194,-0.00018899,0.00005291,-0.00276559,0.00 688546,0.00869149,0.01992707,-0.15216128,-0.12815395,0.00042939,-0.000 03784,0.00045093,0.00081081,0.00060469,0.00077958,0.00350166,-0.024347 59,-0.02145690,0.00169195,-0.00460204,0.00410611,0.00014851,0.00010333 ,-0.00022167,0.00056874,0.00032457,0.00028481,-0.00013824,0.00014183,- 0.00002754,-0.00000493,-0.00001579,-0.00002284,0.00000175,-0.00018201, -0.00015191,0.00052931,0.00071229,-0.00024487,-0.00183829,-0.00031226, 0.00155525,-0.02446698,0.17130507,-0.00002251,-0.00002951,-0.00008564, -0.00023993,-0.00000120,0.00001167,-0.00018329,0.00028355,0.00021791,0 .00002558,0.00005497,0.00004517,0.00041117,-0.00109050,-0.00007523,0.0 0047265,0.00009524,-0.00044149,0.00565845,-0.00966026,-0.01379425,0.02 351522,-0.13203047,-0.20064441,-0.00239562,-0.00065602,0.00089398,-0.0 0185527,-0.00850551,-0.01438724,-0.00130520,0.01102571,0.00756029,-0.0 0055107,0.00237612,-0.00081349,-0.00044874,0.00064855,-0.00077500,-0.0 0005982,0.00010398,-0.00002781,0.00034856,0.00008935,-0.00010932,0.000 05006,0.00006345,-0.00003511,-0.00021607,0.00097146,-0.00027599,-0.000 15598,0.00032834,0.00111627,0.00242788,0.00161947,-0.00051699,-0.02683 551,0.13195637,0.21891453,-0.00020466,0.00020459,0.00012938,-0.0004147 8,0.00065226,0.00008076,-0.00009005,0.00001342,0.00010164,-0.00008460, -0.00023689,0.00014660,-0.00073618,-0.00052076,-0.00008859,-0.00006643 ,-0.00132887,0.00013605,-0.00088986,0.00067264,-0.00057235,-0.02384982 ,0.02127911,0.00268678,-0.00505042,0.00396617,0.00655091,-0.10382312,0 .04196557,0.01828517,-0.00276222,-0.00085061,-0.00004645,-0.00041699,- 0.00001521,-0.00019896,0.00985699,-0.01138463,-0.00468546,-0.00262171, -0.00272675,0.00055071,0.00177280,0.00016183,0.00009813,0.00008816,0.0 0006888,-0.00007839,-0.00096146,0.00012532,0.00056985,-0.00023623,-0.0 0028231,-0.00002699,-0.00001388,-0.00002929,0.00007785,-0.00084088,0.0 0272965,0.00148648,0.54607044,-0.00009662,0.00017701,0.00036299,0.0003 1294,0.00022246,0.00021048,0.00014703,-0.00030686,-0.00036218,-0.00002 360,-0.00012033,0.00003429,-0.00005089,0.00081586,0.00048431,-0.000582 98,-0.00035251,0.00094992,-0.00033648,-0.00004828,-0.00068917,0.005954 66,-0.00187284,0.00233444,-0.00174191,0.00313895,-0.00681064,0.0389286 5,-0.13173601,-0.02393414,-0.00039689,-0.00017693,-0.00027738,-0.00077 520,0.00023291,-0.00012411,0.01324057,-0.03638326,-0.01036690,-0.00332 894,-0.00292584,0.00028118,-0.00087479,0.00246908,0.00456170,-0.000087 75,-0.00010245,0.00009536,-0.00025959,-0.00060458,-0.00036180,-0.00027 926,-0.00018397,0.00012193,0.00009835,-0.00010776,0.00010085,-0.000591 93,0.00092018,-0.00115840,0.05647952,0.53140764,-0.00009198,0.00030399 ,-0.00018453,0.00035348,-0.00059862,0.00030560,0.00000528,-0.00008091, 0.00020429,0.00009111,0.00005732,-0.00016385,0.00053795,0.00006966,-0. 00034322,-0.00097011,0.00185276,-0.00164924,-0.00059119,0.00030637,-0. 00119812,-0.00848093,0.01151025,0.00359654,0.01732066,-0.02659801,-0.0 0748369,0.01877515,-0.02690219,-0.08991214,-0.00255694,-0.00043591,-0. 00014968,0.00030434,-0.00016305,-0.00015436,-0.00200251,0.00045639,0.0 0154537,0.00056717,0.00110761,-0.00038344,0.00241460,-0.00161126,-0.01 005069,-0.00001924,0.00000954,0.00003640,0.00009195,0.00004369,-0.0000 8647,-0.00036706,-0.00024188,0.00018084,-0.00008404,0.00009199,0.00002 986,-0.00281799,0.00113947,0.00044297,0.03206945,-0.03727117,0.5609346 9,-0.00000157,0.00001184,0.00004798,0.00007120,0.00004859,-0.00010129, -0.00003934,-0.00002073,-0.00008491,-0.00000518,0.00001421,0.00001089, -0.00007828,-0.00006599,0.00004027,0.00016269,-0.00037655,-0.00009987, 0.00003138,-0.00041666,-0.00021484,0.00027463,0.00001441,0.00089140,-0 .00116069,0.00189366,0.00155795,-0.00022315,0.00043766,-0.00033228,0.0 0161949,0.00098411,-0.00361582,-0.13317607,-0.02836768,0.12240612,-0.0 0056329,-0.00126022,-0.00053983,-0.02012266,-0.00798476,0.02082495,0.0 0124372,-0.00185735,-0.00043853,-0.00001530,-0.00003276,0.00003159,0.0 0000446,-0.00003537,0.00000816,-0.00003069,-0.00011349,-0.00007525,0.0 0033810,-0.00030297,-0.00011763,-0.00005980,0.00009426,-0.00012966,0.0 0009354,0.00013659,-0.00012971,0.14894048,0.00002324,-0.00004388,-0.00 004625,-0.00008609,-0.00000369,0.00006102,0.00002254,0.00004716,0.0001 1221,0.00002171,0.00001086,-0.00000969,0.00005566,0.00005044,0.0001928 1,-0.00000737,0.00023366,-0.00000697,0.00007370,-0.00125164,-0.0006083 4,0.00046307,0.00011986,-0.00037028,0.00064532,-0.00107883,-0.00027445 ,-0.00000556,-0.00004023,0.00007821,0.01264159,0.00295363,-0.02040889, -0.02909948,-0.06130163,0.04308676,0.00020753,0.00008121,0.00007859,-0 .00212111,-0.00065254,-0.00042627,0.00012267,-0.00075892,0.00119440,0. 00000511,0.00002930,-0.00004283,-0.00004921,0.00009430,-0.00004372,0.0 0002951,0.00016990,0.00012390,-0.00114508,-0.00112175,0.00030176,-0.00 014325,0.00045275,0.00012605,0.00001248,-0.00005495,0.00000176,0.03618 369,0.06565475,0.00001279,-0.00003101,0.00000629,0.00001422,0.00002855 ,-0.00001970,-0.00000618,0.00000609,0.00004506,0.00001370,0.00000269,0 .00000739,-0.00006844,0.00003527,0.00027033,0.00009870,-0.00003807,-0. 00005692,0.00003413,-0.00000785,-0.00011051,0.00017869,0.00053115,0.00 016601,0.00025709,-0.00001331,0.00045765,0.00022512,-0.00011091,0.0000 6871,0.01124178,0.00127693,-0.01987751,0.12435180,0.04161848,-0.212568 41,-0.00025894,-0.00047572,-0.00007164,-0.00795096,-0.00202280,0.00777 956,-0.00148822,0.00106273,-0.00254923,-0.00001805,-0.00001015,-0.0000 0091,-0.00001998,0.00012032,-0.00006462,0.00001238,0.00013220,0.000078 88,-0.00046199,-0.00031126,0.00096006,-0.00004918,0.00030764,0.0000822 8,-0.00000455,0.00000061,-0.00007256,-0.12886522,-0.04123786,0.2348126 9,-0.00000188,0.00001187,-0.00000674,-0.00001108,-0.00001653,0.0000119 0,0.00000490,-0.00000178,0.00001807,-0.00000395,0.00000299,-0.00000190 ,0.00004715,-0.00000705,-0.00008641,-0.00000253,-0.00007985,-0.0000563 6,0.00014038,0.00011274,-0.00002108,0.00023103,-0.00107092,-0.00135477 ,-0.00033480,0.00011769,0.00049632,-0.00022064,-0.00042637,0.00003034, -0.00031781,-0.00529352,0.00192189,-0.06530981,0.06433123,-0.02717378, -0.00417994,-0.00169483,-0.00338056,-0.01097448,0.02673888,-0.00952693 ,0.00059949,-0.00041221,0.00019980,0.00000756,0.00000595,-0.00000308,- 0.00001210,-0.00004047,0.00002959,0.00003321,-0.00007299,-0.00003942,0 .00017008,0.00016150,-0.00012846,0.00014483,-0.00043277,0.00010537,0.0 0018087,0.00010707,-0.00001125,0.00510700,-0.01657200,0.00563631,0.075 25640,0.00000118,0.00007255,0.00002705,0.00006354,-0.00001693,-0.00000 837,-0.00002147,-0.00008145,-0.00008044,-0.00000592,0.00000015,0.00000 212,-0.00018619,0.00002774,0.00011503,-0.00006214,-0.00006139,0.000063 79,0.00042877,0.00019333,-0.00025369,-0.00080383,-0.00177755,-0.004736 03,-0.00001524,0.00019342,-0.00022835,-0.00054567,0.00046865,-0.000192 63,0.00438702,-0.02225648,0.00945207,0.06375206,-0.25334221,0.08972261 ,-0.00059021,0.00070469,-0.00005665,-0.00175440,0.00312567,-0.00072946 ,0.00019424,-0.00018375,0.00029223,0.00000236,-0.00001106,0.00003661,0 .00000484,0.00002530,0.00000083,-0.00004997,-0.00008025,-0.00002801,0. 00001667,0.00013245,0.00001693,0.00015598,-0.00155308,0.00057337,0.000 02176,0.00011586,0.00006373,0.00100358,-0.00420402,0.00164799,-0.06642 665,0.27578464,0.00000885,0.00002134,-0.00002480,-0.00002853,-0.000034 54,0.00006466,0.00002429,-0.00002782,0.00005783,0.00000589,-0.00000070 ,-0.00000698,-0.00008484,0.00006265,0.00012657,-0.00008638,0.00013637, 0.00001992,0.00029548,-0.00014043,-0.00017770,-0.00103094,-0.00278122, -0.00356141,0.00065767,-0.00100491,-0.00053171,0.00003081,-0.00012752, -0.00002319,0.00542965,-0.02310676,0.00674588,-0.02775850,0.09417937,- 0.08911447,-0.00048769,-0.00114982,-0.00042459,-0.00081472,0.00734068, -0.00220180,-0.00098812,0.00141814,-0.00069411,0.00001083,0.00002036,- 0.00001186,-0.00001978,0.00007149,-0.00003729,-0.00000127,0.00007274,0 .00005166,-0.00029780,-0.00008420,0.00018995,0.00012892,-0.00126419,0. 00072348,0.00006339,0.00005806,0.00005751,-0.00762315,0.02269433,-0.00 802797,0.03355627,-0.09560178,0.09525829,0.00000989,0.00004190,0.00001 885,0.00011786,-0.00004702,0.00008110,-0.00006478,0.00004404,-0.000228 25,0.00000693,-0.00000551,-0.00001693,-0.00014888,-0.00014955,0.000169 25,-0.00003978,0.00033647,0.00047187,0.00002745,0.00005484,0.00005634, 0.00039501,0.00023518,0.00046147,-0.00139068,-0.00349166,-0.00152949,- 0.00853233,-0.00331799,0.01970209,-0.00105206,0.00017661,0.00016186,0. 00059276,0.00022228,0.00029138,-0.08768274,0.00463036,0.09190808,-0.00 508977,0.00070430,0.01474656,0.00014866,0.00057147,0.00039213,-0.00004 275,-0.00005394,0.00005962,0.00001326,0.00000964,-0.00000533,-0.000008 50,-0.00000146,-0.00003878,0.00008720,0.00001042,-0.00001211,-0.000145 62,-0.00008748,-0.00016082,0.00081575,0.00177010,0.00037360,0.00016599 ,-0.00021101,-0.00004303,-0.00008521,0.00004452,-0.00015386,0.09197073 ,-0.00002242,0.00004893,0.00010378,0.00001465,0.00000518,-0.00009103,- 0.00009378,0.00003465,-0.00039132,-0.00000672,-0.00001756,-0.00001942, -0.00030945,-0.00017358,0.00035819,0.00060950,0.00076459,0.00071340,0. 00010144,-0.00002048,0.00014710,0.00086829,0.00059034,0.00003712,-0.00 189568,-0.00419940,-0.00301936,-0.01196990,-0.00610706,0.02543576,0.00 006301,0.00006716,-0.00037296,-0.00081396,-0.00011373,-0.00021763,0.00 379579,-0.04295807,-0.00691855,0.00996805,-0.00557205,-0.02684936,-0.0 0043520,0.00135673,0.00103096,-0.00001419,-0.00004205,0.00005747,0.000 02833,0.00000898,-0.00001358,0.00000945,0.00001210,-0.00005568,0.00006 098,-0.00001697,0.00001870,-0.00015601,0.00006978,-0.00014607,-0.00127 531,-0.00050049,0.00208047,0.00007889,0.00014306,0.00003469,0.00012186 ,-0.00006805,0.00013685,-0.00306488,0.06142285,0.00000771,-0.00001825, -0.00004941,-0.00005776,-0.00003976,0.00007858,-0.00003059,-0.00001358 ,0.00006213,0.00000223,0.00000926,0.00000583,0.00002823,-0.00004790,-0 .00001002,-0.00005807,-0.00013202,-0.00013437,0.00010537,-0.00004353,0 .00000697,-0.00041672,0.00017231,0.00016817,0.00082305,-0.00018841,0.0 0122033,0.00185340,0.00080101,-0.00415393,0.00042832,-0.00017440,-0.00 014339,-0.00020726,-0.00016540,0.00011403,0.09158598,-0.00654893,-0.27 011698,0.00037161,-0.00093083,-0.00239326,-0.00012231,0.00041730,-0.00 000915,0.00001798,0.00003427,-0.00002485,-0.00000572,0.00002213,0.0000 1455,0.00004669,0.00001881,0.00000903,-0.00002858,0.00002800,0.0000012 2,0.00021478,0.00008121,0.00008618,-0.00042447,-0.00131596,0.00056375, 0.00001966,0.00006366,0.00002573,0.00015018,-0.00002327,0.00003715,-0. 09877580,0.00789558,0.29381900,0.00001016,0.00008624,-0.00007169,0.000 04952,-0.00012934,0.00023428,-0.00000297,-0.00006361,-0.00003382,0.000 00377,0.00002318,-0.00001298,-0.00004112,0.00024433,-0.00009969,-0.000 33165,-0.00018087,-0.00001885,-0.00043699,-0.00002300,-0.00085995,-0.0 0021131,-0.00278862,0.00136192,-0.00103480,-0.00154595,-0.00153419,-0. 01534629,-0.00055068,-0.01005752,0.00040043,-0.00018373,0.00103057,0.0 0039977,0.00330256,0.00005812,-0.19973493,0.00860609,-0.12598228,-0.01 262072,0.00147849,-0.00886285,0.00042367,0.00073334,0.00060271,0.00000 477,0.00000582,0.00002422,0.00002083,-0.00000257,0.00000140,-0.0003239 4,-0.00009575,0.00021727,-0.00001963,0.00002762,0.00003535,-0.00039208 ,-0.00016792,-0.00026366,0.00000237,0.00077432,0.00026802,-0.00019023, -0.00002514,-0.00004569,-0.00095765,-0.00003785,-0.00021415,0.01003243 ,-0.00025761,0.00737867,0.21874865,0.00000411,0.00005889,-0.00004790,- 0.00002724,-0.00010685,0.00013993,-0.00000500,-0.00005321,-0.00000278, 0.00000691,0.00002491,-0.00002267,0.00001767,0.00025848,-0.00012244,-0 .00012404,0.00003020,-0.00009188,-0.00071839,-0.00007011,-0.00110906,- 0.00125313,-0.00410524,0.00170829,-0.00133579,0.00023131,-0.00070793,- 0.02032463,-0.00053465,-0.01651592,-0.00020763,-0.00077921,-0.00007999 ,0.00056044,-0.00487715,-0.00057642,0.00879290,-0.04735467,0.00811607, 0.02368555,-0.00116542,0.01637795,0.00019353,0.00012217,0.00018777,0.0 0001574,0.00002126,-0.00000252,0.00000989,0.00000591,-0.00000629,-0.00 042457,-0.00013971,0.00027884,-0.00003645,0.00000067,0.00007486,-0.000 59131,0.00004584,-0.00036960,-0.00106051,0.00062154,-0.00044919,0.0003 6178,-0.00005835,0.00004625,0.00154474,0.00006625,0.00035201,-0.000198 29,0.00010054,-0.00020233,-0.00908535,0.05713163,-0.00000166,0.0000320 9,0.00001993,0.00015970,-0.00002614,0.00000264,-0.00002677,-0.00004414 ,-0.00007246,-0.00000354,0.00000556,0.00000788,-0.00006897,-0.00003220 ,0.00008741,-0.00027935,-0.00008026,0.00025206,0.00023005,-0.00000563, 0.00005125,0.00056018,0.00124676,0.00071119,0.00181022,-0.00016585,-0. 00013987,0.00530412,0.00061928,0.00339367,0.00066654,-0.00009705,-0.00 029934,0.00107826,-0.00126152,0.00057503,-0.12805534,0.00781764,-0.151 67804,0.00620864,-0.00156473,0.00330245,-0.00037101,0.00031687,0.00029 138,-0.00002906,-0.00003948,0.00004907,0.00001487,-0.00001026,-0.00000 374,0.00005277,0.00001364,-0.00001415,-0.00001275,-0.00000518,0.000011 01,0.00028415,-0.00001629,0.00009786,-0.00030821,-0.00029703,-0.000387 27,-0.00005760,0.00006106,-0.00002042,0.00024377,-0.00004738,0.0001335 8,-0.02416533,0.00099302,-0.01956244,0.13630751,-0.00771571,0.16204722 ,-0.00000138,0.00001519,-0.00000683,0.00000435,-0.00002194,0.00002883, 0.00001888,-0.00001510,0.00002584,-0.00000297,0.00000622,-0.00000126,0 .00002940,0.00001655,-0.00007461,-0.00010949,-0.00014965,-0.00007958,- 0.00001883,0.00002776,0.00009723,-0.00020471,0.00008808,-0.00012515,-0 .00046437,0.00053569,0.00097924,-0.00117909,0.00221704,-0.00054565,-0. 00097090,0.00116579,0.00215735,-0.01784646,-0.01957001,0.01591360,0.00 803180,0.01272750,-0.00719603,-0.10895070,-0.09033000,0.06553060,0.000 40006,-0.00062401,0.00000756,0.00000623,0.00000539,-0.00000116,-0.0000 0290,-0.00003931,0.00000784,0.00002312,-0.00002904,-0.00003332,0.00010 745,0.00004517,-0.00012541,0.00004783,-0.00010495,0.00001275,0.0004411 0,0.00046981,-0.00005272,-0.00483957,-0.00097701,-0.00221750,0.0010064 6,-0.00004934,-0.00003901,0.00124672,0.00014968,-0.00022153,-0.0002036 5,-0.00066974,-0.00022682,0.12309685,-0.00000001,0.00001736,0.00003512 ,0.00004637,0.00002557,-0.00005557,-0.00003969,-0.00001217,-0.00013535 ,-0.00000510,-0.00001045,0.00000610,-0.00010333,-0.00003509,0.00008864 ,0.00009601,0.00007963,0.00019545,-0.00003823,0.00007169,-0.00012668,0 .00082177,0.00041474,0.00035727,0.00053105,0.00028353,-0.00163399,0.00 378676,-0.00300466,-0.00019975,-0.00021843,-0.00023300,0.00028530,0.00 171892,0.00014609,0.00050616,-0.01364808,-0.02254479,0.01328167,-0.091 32045,-0.17529638,0.09427512,-0.00036473,0.00026918,0.00063042,-0.0000 0846,-0.00002538,0.00003623,0.00003328,0.00002499,0.00000639,-0.000082 23,-0.00004160,0.00001228,-0.00000172,-0.00003174,0.00001760,-0.000066 98,-0.00003707,-0.00004566,-0.00116469,-0.00111147,0.00050229,0.000620 24,0.00066964,-0.00029880,0.00050938,0.00141994,-0.00044608,-0.0005497 6,0.00065246,-0.00051864,0.00049587,-0.00018513,0.00024555,0.09379535, 0.19187132,0.00000529,-0.00000242,-0.00003880,-0.00001043,-0.00004124, 0.00008152,0.00004305,0.00002952,0.00006623,-0.00000516,0.00000030,-0. 00000330,0.00006705,0.00005474,-0.00006043,-0.00022966,-0.00000878,-0. 00000021,-0.00004533,0.00002220,0.00001078,0.00011709,0.00018684,-0.00 003106,0.00056079,-0.00125434,-0.00079206,0.00026610,-0.00169910,0.000 48129,-0.00042201,0.00021430,0.00087891,-0.00626758,-0.00834008,0.0053 6153,-0.00209078,-0.00576012,0.00202202,0.06677786,0.09604963,-0.12001 835,0.00041234,0.00203015,0.00000169,0.00000391,0.00001411,-0.00001325 ,-0.00000351,-0.00000032,0.00000591,0.00000493,-0.00001331,0.00000680, -0.00002703,-0.00001386,-0.00002724,0.00002526,-0.00000161,-0.00000576 ,-0.00004376,-0.00019266,0.00009337,-0.00128281,-0.00033965,0.00020246 ,0.00041989,-0.00024894,0.00105468,-0.00066419,-0.00064953,0.00090863, -0.00007572,0.00017525,-0.00003633,-0.07274379,-0.10303226,0.12581410, -0.00000136,0.00001456,-0.00001999,-0.00001710,-0.00003641,0.00004658, 0.00003376,-0.00001927,0.00005774,-0.00000200,-0.00000033,-0.00000544, 0.00002440,0.00007553,-0.00003567,-0.00012799,0.00003182,0.00002905,0. 00007682,-0.00002786,0.00001643,-0.00011729,0.00033847,-0.00019056,0.0 0046556,-0.00043625,-0.00018471,-0.00033613,-0.00011514,-0.00000899,-0 .00430237,0.00170996,-0.00070361,-0.00429358,-0.01069473,-0.03031232,- 0.00263442,0.00496968,0.01600452,-0.04437341,-0.00114392,-0.00272517,- 0.00062388,-0.00000173,0.00046704,0.00000905,0.00001787,-0.00001299,-0 .00000718,-0.00001124,-0.00000011,0.00003881,0.00004643,-0.00001078,-0 .00002082,-0.00000237,-0.00002858,0.00004053,-0.00013037,0.00003743,0. 00017732,0.00011782,0.00010037,0.00072121,-0.00069415,-0.00064600,-0.0 0048109,0.00045938,-0.00016419,-0.00079687,0.00361879,0.00064026,0.000 59447,0.00002808,0.00066748,0.00030650,0.00462760,0.01516833,0.0570075 9,0.00000794,-0.00000050,-0.00005537,-0.00004119,-0.00004294,0.0001156 0,0.00005851,0.00002707,0.00009067,-0.00000180,-0.00000623,-0.00000030 ,0.00005969,0.00010952,-0.00007889,-0.00016535,0.00008054,0.00006281,0 .00001205,-0.00002467,-0.00007149,-0.00002212,0.00020005,-0.00003633,0 .00093726,-0.00232242,-0.00143386,0.00073986,0.00017536,-0.00063542,-0 .00076004,0.00009731,0.00006381,-0.00061107,-0.00033702,-0.00188892,0. 00177317,-0.00743100,-0.02834591,-0.00099265,-0.06447422,-0.06402591,- 0.00089069,0.00076716,0.00180044,0.00001080,0.00002474,-0.00001853,0.0 0000168,0.00001319,0.00000652,-0.00001132,0.00001398,0.00002734,-0.000 05057,0.00002180,0.00001409,0.00007489,-0.00000097,0.00003118,-0.00026 074,-0.00046941,0.00016863,-0.00025869,0.00085514,-0.00000129,-0.00020 564,-0.00030611,-0.00023065,0.00218554,-0.00453907,-0.00061724,-0.0003 9668,0.00138560,0.00039104,0.00101101,0.00682669,0.02287860,-0.0020548 9,0.06921065,0.00000572,0.00001599,-0.00002106,0.00003625,-0.00003720, 0.00006540,0.00003197,0.00000257,0.00002251,-0.00000972,0.00000271,0.0 0000279,0.00000683,0.00006791,-0.00003019,-0.00030642,-0.00011945,-0.0 0000622,0.00000567,-0.00002114,-0.00004036,-0.00008434,0.00022374,-0.0 0010012,0.00016076,-0.00031770,-0.00059578,0.00043997,-0.00007449,0.00 030787,-0.00084729,0.00109983,0.00052868,-0.00024410,-0.00197228,-0.00 758378,0.00109782,-0.00007091,-0.00229053,-0.00329743,-0.06778113,-0.3 0057144,0.00117416,0.00260414,-0.00043634,-0.00000043,-0.00000091,0.00 000766,0.00001151,0.00000423,0.00000556,-0.00000949,0.00000492,0.00000 606,-0.00002422,-0.00000557,-0.00001504,0.00005420,-0.00004743,0.00003 584,-0.00013915,-0.00012047,0.00008232,0.00033593,0.00022322,0.0011655 6,-0.00055180,-0.00011287,-0.00027274,0.00009995,-0.00062149,0.0011219 6,0.00021263,-0.00003999,0.00115774,-0.00022929,-0.00379942,-0.0150050 0,0.00261370,0.07126288,0.32263676,-0.09509631,-0.01874096,0.02774670, -0.01261371,-0.01599951,0.01105997,0.01411596,0.00893708,-0.01269385,0 .00035994,-0.00118571,-0.00151275,-0.00221470,0.00375255,-0.00128553,- 0.00085061,-0.00231776,-0.00190747,-0.00158093,-0.00084026,-0.00127927 ,-0.00030060,-0.00003632,0.00022489,-0.00116125,-0.00034873,-0.0010396 9,0.00007923,0.00002338,0.00014957,0.00007305,-0.00008974,0.00004931,- 0.00001371,0.00001527,-0.00002026,0.00002064,-0.00005837,-0.00004795,- 0.00000429,0.00000507,-0.00001748,0.00027148,0.00010108,0.00045233,0.0 0002295,0.00008504,0.00108821,0.00095957,0.00030622,-0.00002449,-0.000 14633,0.00071671,-0.00045948,0.00001723,0.00004935,0.00005561,0.000017 82,-0.00001494,0.00000448,0.00011619,0.00005944,0.00013683,0.00000158, -0.00002511,-0.00001994,0.00000615,0.00002260,0.00000172,0.00001329,0. 00003127,-0.00000481,0.00003460,0.00002449,0.00000469,0.00000493,0.000 01079,-0.00000128,0.00000449,-0.00000009,0.00000544,0.55441815,-0.0254 0182,-0.10574467,0.03275486,-0.01356805,-0.01711540,0.01163982,-0.0066 8483,-0.01479898,0.01533096,-0.00049919,-0.00179543,-0.00088110,0.0004 1695,-0.00124177,-0.00095928,-0.00045336,-0.00199950,-0.00183310,0.001 17707,0.00033286,0.00063945,-0.00004293,0.00018095,-0.00012714,-0.0002 5031,0.00034259,-0.00033942,0.00003304,-0.00012237,-0.00002405,0.00003 624,-0.00000800,-0.00001884,-0.00000275,-0.00000018,-0.00000499,-0.000 02675,0.00004913,0.00002325,0.00000741,-0.00000327,0.00000602,0.000165 15,-0.00028442,0.00002707,0.00100394,0.00135468,0.00079147,-0.00036914 ,-0.00022468,0.00000004,0.00000722,-0.00029422,0.00013361,-0.00002802, 0.00001442,-0.00001173,0.00001801,-0.00000588,0.00001066,-0.00012191,- 0.00009453,-0.00017539,-0.00000629,0.00000449,-0.00000024,-0.00000120, 0.00000094,0.00000410,-0.00001238,-0.00001757,0.00001269,0.00000687,0. 00000337,-0.00000522,-0.00000026,0.00000244,0.00000528,-0.00000123,0.0 0001312,0.00000544,-0.04380726,0.52423190,0.03061699,0.02911156,-0.109 42938,-0.00560268,-0.00671019,0.01134887,0.00328376,0.01541356,-0.0159 1980,-0.00098786,-0.00046323,0.00055784,-0.00031407,0.00174271,0.00111 027,-0.00180507,-0.00398193,-0.00126194,-0.00139387,-0.00023207,-0.000 64464,-0.00004487,-0.00028199,0.00012556,-0.00138204,0.00130434,-0.000 88665,0.00019092,-0.00011274,0.00000637,-0.00003955,0.00004288,0.00000 847,0.00000547,-0.00001056,-0.00000003,0.00001779,0.00009431,0.0000490 4,-0.00000943,-0.00000273,0.00000301,0.00068290,-0.00085048,0.00000598 ,-0.00041578,-0.00052420,0.00066189,0.00074925,0.00028564,0.00014351,- 0.00000840,0.00027446,-0.00014953,-0.00001128,-0.00004243,0.00001163,0 .00004103,0.00000579,0.00003958,-0.00008511,-0.00015105,-0.00002281,-0 .00002656,0.00002032,-0.00000699,0.00000353,-0.00001208,0.00001330,-0. 00002137,-0.00004360,0.00003185,0.00003112,0.00002388,-0.00001466,0.00 000410,-0.00001702,0.00001775,0.00001133,0.00002863,0.00000896,0.02668 709,0.05902207,0.53410634,-0.00890529,0.00823510,0.00676811,-0.0002231 4,0.00074151,0.00048915,-0.00010783,0.00058127,-0.00032026,-0.00024060 ,-0.00037123,0.00062772,0.00010963,-0.00015832,0.00007965,0.00003272,- 0.00013604,-0.00006857,-0.00003125,0.00002907,0.00000909,0.00002218,-0 .00002499,-0.00000824,-0.00007155,0.00024588,0.00012077,-0.00002703,0. 00000332,-0.00000549,-0.00000948,0.00001153,-0.00000118,-0.00000107,-0 .00000279,0.00000496,0.00001591,-0.00001102,-0.00000463,-0.00000671,-0 .00000256,0.00000347,0.00016087,-0.00007251,-0.00022210,-0.00009191,-0 .00007653,-0.00001336,-0.00001626,0.00001033,-0.00007445,0.00001432,-0 .00002220,0.00000359,0.00001395,-0.00003775,0.00000319,-0.00000202,0.0 0000317,-0.00000804,0.00004788,0.00005484,0.00003842,0.00000207,0.0000 0123,0.00000143,0.00000090,-0.00000298,-0.00000071,0.00000194,0.000001 75,-0.00000339,-0.00000278,-0.00000045,0.00000030,0.00000129,-0.000004 50,-0.00000097,-0.00000005,-0.00000418,-0.00000231,-0.14939047,0.08142 777,0.10266428,0.15849755,-0.01206032,0.01167643,0.01159347,0.00010005 ,0.00080855,-0.00029250,0.00041820,0.00063913,0.00011860,-0.00098639,- 0.00272753,0.00000757,0.00001018,0.00000265,-0.00006767,0.00006716,0.0 0004640,-0.00000005,-0.00009461,-0.00004251,-0.00005954,-0.00001845,-0 .00000706,0.00001666,-0.00003526,-0.00006835,0.00006977,-0.00000074,0. 00003323,-0.00000922,0.00001014,-0.00001564,0.00001330,-0.00000383,0.0 0000346,-0.00000058,-0.00000675,-0.00002201,-0.00000595,0.00000071,0.0 0000110,-0.00000238,0.00002560,0.00004758,-0.00004646,-0.00004449,-0.0 0008068,-0.00011683,0.00002254,0.00001853,-0.00004896,-0.00000900,0.00 004606,-0.00003215,0.00001038,-0.00000950,0.00001091,0.00000053,0.0000 0013,-0.00000671,0.00001634,0.00001656,0.00002795,0.00000524,-0.000007 18,-0.00000157,0.00000063,0.00000489,-0.00000270,0.00000565,0.00000731 ,-0.00000602,0.00000087,0.00000031,0.00000261,0.00000049,0.00000407,-0 .00000285,-0.00000146,-0.00000443,-0.00000072,0.08356775,-0.11500146,- 0.08390649,-0.09000137,0.12903370,0.00961749,-0.01131913,-0.01160316,- 0.00028701,-0.00046609,-0.00022859,0.00047234,-0.00082187,-0.00047255, 0.00016181,-0.00076494,0.00021926,-0.00012916,0.00016442,0.00001694,0. 00004119,0.00010749,-0.00002554,0.00005741,-0.00001555,0.00002915,0.00 001053,0.00002272,-0.00000323,0.00018554,-0.00026675,-0.00003658,0.000 02186,-0.00001041,-0.00001083,0.00000108,-0.00000470,0.00000067,0.0000 0314,0.00000280,-0.00000402,-0.00002213,0.00001423,0.00000952,0.000008 76,0.00000198,-0.00000093,-0.00021833,0.00010126,0.00016563,0.00000792 ,0.00007964,0.00006431,0.00001547,-0.00002580,0.00012371,-0.00000619,- 0.00000546,0.00000619,-0.00001542,0.00004561,-0.00000697,-0.00000377,- 0.00000351,0.00001014,-0.00005851,-0.00005692,-0.00006268,-0.00000109, -0.00000022,0.00000134,-0.00000199,0.00000184,-0.00000022,-0.00000186, -0.00000323,0.00000376,-0.00000130,-0.00000211,-0.00000060,-0.00000263 ,0.00000478,0.00000047,-0.00000114,0.00000344,0.00000134,0.10263330,-0 .08163418,-0.15121467,-0.11329789,0.09034267,0.16216599,0.00984114,-0. 00861560,0.00946506,0.00111592,-0.00012292,0.00042821,-0.00146777,-0.0 0124130,0.00210225,-0.00011189,0.00007933,-0.00006277,0.00045400,-0.00 065539,0.00040421,0.00015841,0.00029382,0.00005447,0.00032074,0.000139 42,0.00015808,0.00000892,0.00002821,-0.00003912,0.00016003,0.00000620, 0.00016330,-0.00003317,-0.00002352,-0.00001832,-0.00000062,0.00000017, 0.00000021,-0.00000138,0.00000045,0.00000205,-0.00000469,-0.00000383,0 .00000970,0.00000054,-0.00000057,0.00000203,-0.00000275,0.00002012,-0. 00007111,-0.00000895,0.00022404,-0.00007866,-0.00014908,-0.00012797,-0 .00003914,0.00002344,-0.00011274,0.00006571,0.00000878,-0.00001843,-0. 00000383,-0.00000154,0.00000102,-0.00000524,-0.00000767,-0.00000184,-0 .00002495,0.00000314,-0.00000159,0.00000105,-0.00000044,0.00000059,-0. 00000155,-0.00000130,-0.00000098,-0.00000176,-0.00000385,-0.00000272,0 .00000108,0.00000031,0.00000124,-0.00000206,-0.00000173,-0.00000254,-0 .00000084,-0.16425315,0.08895937,-0.09659706,-0.01246420,0.00813767,-0 .01117246,0.17687380,0.01336793,-0.01234405,0.01056962,0.00159621,0.00 059297,0.00070352,-0.00349322,-0.00080137,0.00271247,0.00021370,0.0000 0541,0.00004391,0.00053958,-0.00119381,0.00009019,-0.00015874,0.000313 92,-0.00020465,0.00033713,0.00026582,0.00040266,0.00011857,-0.00003190 ,-0.00007054,0.00043743,0.00024347,0.00011645,-0.00004147,-0.00000210, -0.00004986,-0.00004669,0.00005140,-0.00002867,0.00000954,-0.00001049, 0.00000862,0.00000876,0.00003169,0.00002237,-0.00000407,-0.00000339,0. 00000734,-0.00013479,-0.00013594,-0.00005552,-0.00079233,-0.00030107,- 0.00046376,-0.00023617,-0.00002800,0.00002362,0.00003705,-0.00022244,0 .00014743,-0.00001490,-0.00000520,-0.00002780,-0.00000997,0.00000594,0 .00000148,-0.00000973,0.00000397,-0.00000432,-0.00000735,0.00001787,0. 00000880,-0.00000228,-0.00001441,0.00000262,-0.00000711,-0.00001813,0. 00000531,-0.00001216,-0.00000718,-0.00000596,-0.00000172,-0.00001135,0 .00000474,0.00000183,0.00000428,-0.00000167,0.08835552,-0.11355249,0.0 7162811,0.01033187,-0.00810278,0.00951405,-0.09550825,0.12202835,-0.01 366426,0.01085704,-0.01162446,-0.00073537,-0.00122637,0.00053905,0.003 86336,0.00075065,-0.00222114,0.00012561,0.00005471,0.00000013,-0.00047 475,0.00118521,-0.00005874,0.00018198,-0.00017919,0.00008198,-0.000383 42,-0.00029003,-0.00038337,-0.00012012,0.00003070,0.00008102,-0.000346 23,-0.00033726,-0.00012917,0.00002134,0.00000649,0.00005077,0.00004213 ,-0.00004954,0.00002726,-0.00000815,0.00000993,-0.00000906,-0.00000445 ,-0.00003390,-0.00001985,0.00000292,0.00000304,-0.00000636,0.00003582, 0.00016298,0.00007704,0.00044164,0.00027408,0.00053078,0.00026857,0.00 009716,-0.00000544,-0.00004810,0.00023349,-0.00012599,0.00000163,0.000 03836,0.00002797,0.00000421,-0.00000826,-0.00000118,0.00002167,0.00000 663,0.00001437,0.00000728,-0.00001651,-0.00000808,0.00000187,0.0000136 2,-0.00000227,0.00000747,0.00001807,-0.00000594,0.00001043,0.00000668, 0.00000603,0.00000148,0.00001025,-0.00000481,-0.00000137,-0.00000522,0 .00000093,-0.09552024,0.07161160,-0.12604571,0.01374476,-0.01011115,0. 01275940,0.10310865,-0.08212585,0.13597684,-0.00919745,-0.00975295,-0. 00761441,-0.00092014,-0.00123167,0.00307546,0.00015760,0.00080318,-0.0 0011017,-0.00010122,0.00045530,0.00050000,0.00018027,-0.00016515,0.000 15102,0.00003825,-0.00100951,-0.00035549,-0.00017944,-0.00001359,0.000 01859,-0.00000271,-0.00006246,0.00001499,-0.00043402,0.00037193,-0.000 22204,0.00007922,-0.00004182,0.00000956,-0.00001592,0.00002527,-0.0000 0969,0.00000336,-0.00000563,0.00000120,0.00001063,0.00003653,0.0000125 3,-0.00000441,-0.00000063,0.00000170,0.00018985,-0.00025572,-0.0000263 2,0.00030693,0.00030100,0.00031992,0.00007742,0.00001540,0.00004843,0. 00001252,0.00000147,0.00001091,-0.00001035,0.00000186,-0.00000564,0.00 001011,0.00000097,0.00001538,-0.00001639,-0.00003216,-0.00000183,-0.00 001039,0.00001107,-0.00000029,0.00000091,-0.00000712,0.00000517,-0.000 00904,-0.00001544,0.00001087,0.00000629,0.00000494,-0.00000668,0.00000 087,-0.00000811,0.00000660,0.00000426,0.00001014,0.00000280,-0.1258480 3,-0.09323145,-0.07560913,0.01253675,0.01341828,0.01043125,-0.01135296 ,-0.01470520,-0.01065642,0.13449241,-0.01073164,-0.01456148,-0.0100257 0,-0.00069100,-0.00114089,0.00381816,-0.00035278,0.00092478,-0.0011856 4,-0.00019116,0.00022128,-0.00012917,0.00017781,0.00001305,0.00029762, -0.00035329,-0.00081874,-0.00076635,-0.00009635,-0.00000424,0.00000089 ,-0.00002951,-0.00002942,0.00000934,-0.00034556,0.00040417,-0.00038933 ,0.00005272,-0.00005030,0.00000876,-0.00001098,0.00002499,-0.00002308, 0.00000402,-0.00000792,-0.00000102,0.00001948,0.00004207,0.00002352,-0 .00000817,-0.00000086,0.00000056,0.00012358,-0.00029277,0.00014211,-0. 00009929,0.00018253,-0.00010013,0.00003239,0.00002098,0.00005896,0.000 01086,-0.00000350,0.00002452,-0.00001752,0.00001460,-0.00001368,0.0000 1071,0.00000167,0.00001698,-0.00000880,-0.00002605,0.00002131,-0.00001 492,0.00001483,-0.00000168,0.00000156,-0.00000894,0.00000796,-0.000012 19,-0.00001996,0.00001449,0.00001047,0.00000762,-0.00000708,0.00000195 ,-0.00001160,0.00000897,0.00000700,0.00001322,0.00000407,-0.09376462,- 0.16013637,-0.09111903,-0.00922904,-0.01041109,-0.00800350,0.00927016, 0.01237763,0.00903299,0.10522429,0.17258130,0.01244233,0.01460423,0.00 987018,0.00189269,0.00187987,-0.00302241,0.00013571,-0.00070434,0.0012 4653,0.00007561,-0.00034006,-0.00047843,-0.00002961,-0.00025174,-0.000 07390,0.00062410,0.00102717,0.00063541,0.00007641,0.00003022,0.0000418 7,0.00003661,-0.00000154,-0.00001748,0.00033094,-0.00026785,0.00020953 ,-0.00002507,0.00002581,-0.00000229,-0.00001089,0.00000721,-0.00000396 ,0.00000217,-0.00000044,0.00000181,-0.00000169,-0.00000591,-0.00000539 ,0.00000151,0.00000042,-0.00000135,-0.00018238,0.00012680,0.00005147,0 .00018896,-0.00004671,-0.00002477,-0.00005204,-0.00001414,-0.00000912, 0.00000659,-0.00003669,0.00002341,0.00000119,-0.00000678,-0.00000314,- 0.00000766,0.00000126,-0.00000483,0.00000687,0.00001511,0.00000966,0.0 0000165,0.00000057,0.00000230,-0.00000095,-0.00000155,-0.00000129,0.00 000161,0.00000371,-0.00000393,-0.00000789,-0.00000653,0.00000180,-0.00 000131,0.00000072,-0.00000114,-0.00000086,-0.00000287,-0.00000102,-0.0 7684923,-0.09185595,-0.11928871,-0.01144969,-0.01144057,-0.01003687,-0 .00803401,-0.01185508,-0.00919227,0.08013603,0.09815361,0.12921023,-0. 10788790,0.03232783,0.03313972,0.01297446,-0.00794893,-0.01002272,-0.0 1233017,0.01420119,0.01207336,-0.00274525,-0.00400996,-0.00229748,-0.0 0103610,-0.00049894,0.00034038,0.00035116,-0.00057109,-0.00014953,-0.0 0009555,0.00001824,0.00053662,0.00001794,-0.00005566,0.00007626,-0.000 44864,0.00001599,-0.00066922,0.00030036,-0.00033940,0.00000256,-0.0000 0040,-0.00003739,0.00005023,0.00000243,0.00001130,-0.00000816,-0.00009 331,0.00012279,0.00003807,0.00003680,0.00002039,0.00000109,0.00018977, -0.00013057,0.00034653,0.00006146,-0.00017408,-0.00023321,-0.00028325, 0.00124479,-0.00018392,-0.00000184,-0.00003820,0.00001637,-0.00002949, 0.00010538,-0.00002448,0.00004924,-0.00001655,0.00005053,-0.00001229,0 .00017959,-0.00086738,-0.00000745,-0.00000721,-0.00000731,-0.00000408, 0.00001215,0.00000252,-0.00002398,-0.00002367,0.00003126,0.00001597,0. 00000636,-0.00000535,-0.00000460,0.00002370,0.00000263,-0.00000637,0.0 0002477,0.00000918,-0.01456247,0.00736572,0.01838618,-0.00145459,-0.00 146828,0.00215544,0.00054435,0.00070239,-0.00115890,-0.00027726,0.0009 1744,0.00077072,0.55288785,0.03322119,-0.11264153,-0.03789159,0.008903 16,-0.01386301,-0.01194926,0.01040098,-0.01414967,-0.01014500,-0.00069 820,-0.00237701,-0.00076296,0.00038515,-0.00044145,-0.00115253,0.00004 813,-0.00011752,-0.00045661,0.00007486,0.00001832,-0.00043820,0.000013 68,0.00006220,0.00002109,0.00036980,-0.00057377,-0.00008129,0.00011180 ,-0.00007546,-0.00005174,0.00000891,-0.00003463,0.00001604,0.00000640, 0.00000800,-0.00001012,-0.00005285,0.00001988,0.00000272,0.00002395,0. 00001262,-0.00000147,-0.00024092,0.00031470,0.00020487,0.00016030,0.00 091221,0.00060744,0.00081795,-0.00019768,0.00038979,-0.00004862,0.0000 6135,-0.00005546,0.00002066,-0.00004645,0.00001148,0.00000051,-0.00000 153,0.00000488,0.00001579,0.00074286,-0.00011230,0.00000306,-0.0000058 6,0.00000348,-0.00000636,0.00000879,-0.00000254,0.00000156,0.00001202, 0.00000592,-0.00000051,-0.00000118,0.00000232,-0.00000601,0.00001940,- 0.00000357,-0.00000769,0.00000297,0.00000172,-0.00896882,0.00998395,0. 01040859,-0.00295802,-0.00208229,0.00403846,-0.00060350,0.00013886,0.0 0070813,-0.00068554,0.00046009,0.00100296,0.04196427,0.53246310,0.0337 6815,-0.03699244,-0.11899978,0.00748801,-0.01245778,-0.01157752,-0.006 14158,0.00630853,0.01255804,-0.00194874,-0.00171631,-0.00092690,-0.001 25645,0.00188765,-0.00016520,-0.00115345,0.00020319,0.00070445,0.00015 900,-0.00015517,0.00006793,-0.00026426,0.00017257,0.00004232,-0.000621 48,0.00005731,-0.00040027,-0.00005836,0.00032560,0.00002691,0.00012148 ,-0.00005786,-0.00000752,-0.00002247,0.00000027,-0.00000718,0.00000235 ,-0.00003487,-0.00000810,-0.00000288,-0.00000859,-0.00001985,0.0003664 7,-0.00017524,0.00015122,0.00034884,0.00044059,0.00007420,-0.00125541, 0.00139816,-0.00043445,-0.00004012,0.00016127,-0.00010413,-0.00001672, 0.00006840,0.00002284,0.00001558,-0.00001741,-0.00002735,-0.00031202,- 0.00091864,0.00070611,0.00000174,-0.00001498,-0.00001593,0.00000847,0. 00001074,0.00000227,0.00000899,0.00000374,-0.00001739,0.00001986,0.000 01460,0.00000477,0.00000604,-0.00000140,0.00000097,0.00000801,-0.00000 790,0.00000304,0.01921551,-0.01009578,-0.02162706,0.00190043,0.0019905 1,-0.00260219,0.00033277,-0.00098706,-0.00014617,-0.00079259,-0.001195 23,0.00074571,0.02029597,-0.04918740,0.55072242,-0.01162724,0.00960144 ,-0.00938056,0.00054699,-0.00076465,-0.00018952,-0.00029313,0.00070878 ,0.00331947,-0.00011462,-0.00009570,-0.00002799,0.00026740,-0.00007947 ,0.00035806,0.00007942,0.00012934,0.00007232,0.00012153,-0.00001957,-0 .00006986,-0.00008790,0.00005961,-0.00000314,-0.00015357,-0.00010128,0 .00007219,-0.00008139,0.00005926,0.00002151,0.00003865,-0.00002635,0.0 0000771,-0.00000994,0.00000439,-0.00000254,0.00003388,-0.00005313,-0.0 0002313,-0.00001210,-0.00000541,-0.00000288,0.00005960,0.00006292,-0.0 0003186,0.00025372,0.00027499,0.00029561,-0.00010399,-0.00031279,0.000 02835,-0.00001140,0.00004426,-0.00003978,0.00000253,0.00000362,0.00001 838,-0.00000338,-0.00000132,-0.00001213,0.00006490,0.00007576,0.000194 79,0.00000624,-0.00001028,-0.00000438,0.00000302,0.00000685,-0.0000018 9,0.00000877,0.00001697,-0.00000928,0.00000331,0.00000378,0.00000386,0 .00000394,-0.00000118,-0.00000354,0.00000076,-0.00000807,-0.00000161,- 0.00023326,0.00060462,-0.00088342,0.00038386,-0.00026520,0.00005809,-0 .00004979,-0.00033093,0.00104121,-0.00005291,-0.00002952,-0.00003193,- 0.14226379,0.09162428,-0.08588809,0.15276438,0.01223833,-0.01331296,0. 01137891,0.00037228,0.00051019,0.00116115,0.00111301,-0.00078142,-0.00 319226,0.00013552,0.00013369,0.00002618,0.00022554,0.00006895,-0.00066 455,-0.00015858,-0.00002835,-0.00019117,-0.00008052,0.00009123,0.00008 298,0.00006302,-0.00006553,-0.00003615,0.00020399,0.00032675,0.0001779 9,-0.00008346,0.00003697,-0.00000865,-0.00004549,0.00005246,-0.0000337 7,0.00000576,-0.00001092,0.00000949,0.00006825,-0.00000390,0.00000278, -0.00002265,-0.00000891,0.00000723,-0.00008204,-0.00007429,-0.00008628 ,-0.00028093,-0.00010616,-0.00048224,-0.00031792,-0.00011266,-0.000063 84,0.00003144,-0.00007065,0.00005860,0.00000379,-0.00000529,-0.0000192 6,-0.00001291,0.00000912,-0.00000535,0.00015164,0.00020050,0.00020368, -0.00000703,0.00001623,0.00000645,0.00000040,-0.00001532,0.00000255,-0 .00000356,-0.00000724,0.00000186,-0.00001212,-0.00000387,-0.00000853,0 .00000233,-0.00002076,0.00000406,0.00000516,-0.00000069,-0.00000384,-0 .00089126,0.00042245,0.00108744,-0.00038146,-0.00001928,-0.00017464,-0 .00012285,0.00063113,-0.00038191,-0.00000146,0.00005459,-0.00015298,0. 09197714,-0.13646418,0.08426266,-0.10354729,0.14701880,0.01364727,-0.0 1202252,0.01105659,-0.00010584,0.00013934,0.00098601,0.00175359,-0.001 78039,-0.00327715,0.00024296,0.00025236,0.00017021,-0.00003085,-0.0001 0999,-0.00069585,0.00008906,0.00007782,0.00000509,-0.00016443,0.000091 46,0.00031615,0.00003179,-0.00005702,0.00002236,0.00010926,-0.00014106 ,-0.00011936,0.00010311,-0.00002834,-0.00003514,-0.00000816,-0.0000186 9,0.00003807,0.00000212,0.00000842,-0.00000533,-0.00007565,0.00003600, 0.00001902,0.00002511,0.00000854,-0.00000217,-0.00006863,0.00008225,0. 00007114,-0.00009966,0.00025373,0.00002361,-0.00005587,0.00030399,0.00 055143,-0.00000275,-0.00002147,-0.00000412,-0.00002243,0.00010717,-0.0 0007168,0.00000566,-0.00000925,0.00002075,-0.00018674,-0.00025153,-0.0 0021242,0.00000304,-0.00000891,-0.00000367,-0.00000205,0.00000844,-0.0 0000229,-0.00000307,-0.00000651,0.00000256,0.00000491,-0.00000106,0.00 000471,-0.00000349,0.00001720,-0.00000172,-0.00000483,0.00000497,0.000 00357,0.00092119,-0.00081520,0.00060336,-0.00019251,-0.00008960,0.0002 7863,0.00030275,-0.00003167,-0.00051368,-0.00007562,0.00013359,-0.0000 8398,-0.08714136,0.08502521,-0.12576467,0.09217874,-0.09082606,0.13628 201,-0.00937314,-0.00957663,0.00837183,-0.00024629,-0.00032846,-0.0002 4863,0.00101669,-0.00095085,0.00060617,0.00009121,-0.00006108,-0.00001 802,-0.00074248,0.00058461,0.00025827,-0.00039785,-0.00073803,-0.00072 596,0.00017757,-0.00008535,-0.00035432,-0.00002991,0.00008412,-0.00002 477,0.00017230,0.00040318,0.00032042,-0.00010989,0.00015233,-0.0000434 2,-0.00000640,0.00002648,-0.00005217,0.00000181,-0.00001331,0.00000994 ,0.00004936,-0.00004721,-0.00000657,-0.00001718,-0.00001203,-0.0000046 0,0.00000571,-0.00007789,-0.00012981,0.00000554,-0.00000399,-0.0000521 3,-0.00153937,0.00035482,-0.00083222,0.00001240,0.00000915,0.00002894, 0.00003915,-0.00012070,0.00005256,-0.00001312,0.00001387,-0.00004215,0 .00007415,-0.00041699,0.00094871,-0.00000207,0.00001208,0.00000407,0.0 0000209,-0.00001210,0.00000097,0.00000590,0.00000248,-0.00001085,-0.00 000971,-0.00000062,-0.00000367,0.00000156,-0.00001569,0.00000285,0.000 00538,-0.00000779,-0.00000369,-0.00191056,0.00299449,0.00187168,-0.000 10273,-0.00067237,0.00109275,0.00023620,-0.00019312,0.00017313,0.00032 625,0.00039169,-0.00021580,-0.13482591,-0.07831564,0.10127323,0.012781 07,0.01066002,-0.01320179,0.14484524,0.01130692,0.01263994,-0.01212748 ,-0.00043703,0.00055642,-0.00002501,-0.00110784,0.00082082,0.00033940, 0.00010165,0.00015295,0.00024093,0.00104072,-0.00033509,0.00061535,-0. 00054470,-0.00156730,-0.00099039,0.00003754,-0.00007544,-0.00011536,0. 00008731,0.00001375,0.00004567,0.00002281,-0.00055526,-0.00015721,0.00 015852,-0.00006452,0.00002153,-0.00001242,-0.00003220,0.00003617,0.000 00491,0.00000734,-0.00000755,-0.00015660,0.00001849,0.00002711,0.00005 290,0.00001111,-0.00002380,-0.00015122,0.00021773,0.00007665,-0.000026 68,-0.00007792,-0.00000661,0.00113421,-0.00048482,0.00002404,-0.000023 99,0.00001978,-0.00001452,0.00000419,-0.00002925,0.00003269,-0.0000004 8,-0.00000215,0.00000632,-0.00069905,-0.00206160,0.00087656,0.00000662 ,-0.00001002,-0.00000036,-0.00000581,0.00001015,-0.00000520,0.00001150 ,-0.00000170,-0.00001311,0.00000578,-0.00000240,0.00000972,-0.00001052 ,0.00003345,-0.00000148,-0.00000781,0.00000036,0.00000499,0.00165561,- 0.00190170,-0.00200401,0.00067292,0.00070100,-0.00087207,-0.00009759,- 0.00002859,-0.00020775,0.00028386,0.00001293,0.00008644,-0.07995084,-0 .12019745,0.09178239,-0.01099913,-0.00961144,0.01037174,0.08786584,0.1 3297237,0.00894950,0.01127988,-0.01244929,0.00045506,0.00089928,-0.000 31531,-0.00095919,0.00059864,0.00004674,-0.00007722,0.00000776,0.00021 563,-0.00074918,-0.00002887,-0.00002381,0.00064968,-0.00082133,-0.0006 0674,-0.00005920,0.00003526,0.00014853,0.00005214,0.00000067,-0.000004 29,0.00022955,-0.00028661,0.00052652,-0.00020317,-0.00022275,0.0000765 7,-0.00001216,-0.00000161,0.00000194,-0.00000360,0.00000517,0.00000591 ,0.00011543,-0.00006094,-0.00006836,-0.00003633,-0.00000633,0.00001890 ,-0.00024894,0.00029622,-0.00014021,-0.00001664,-0.00006532,-0.0000256 3,-0.00055766,0.00052400,0.00018207,0.00000552,-0.00003004,0.00000988, 0.00000355,0.00002388,-0.00002303,-0.00001201,-0.00000386,-0.00001143, 0.00073165,0.00200450,-0.00124908,0.00001000,-0.00000475,0.00000294,0. 00000083,0.00000104,-0.00000498,0.00000820,0.00002588,-0.00000151,-0.0 0001307,-0.00000499,0.00000136,0.00000506,-0.00001105,-0.00000781,-0.0 0000285,-0.00000949,-0.00000605,0.00228950,-0.00390685,-0.00240566,0.0 0098388,0.00093193,-0.00070030,-0.00022609,-0.00023194,0.00037124,0.00 000757,0.00014839,0.00029898,0.10104161,0.08998442,-0.16225819,0.01005 432,0.00851873,-0.01093994,-0.11114001,-0.10134756,0.17701995,0.011598 02,0.01053897,0.01016851,-0.00193968,0.00130010,0.00200695,0.00068317, -0.00017486,-0.00050865,0.00040337,0.00079423,0.00035812,0.00017761,0. 00002892,-0.00030107,-0.00046399,0.00001914,0.00011575,-0.00010975,0.0 0003991,0.00010524,-0.00001856,-0.00005369,-0.00001630,-0.00002244,0.0 0020675,-0.00010535,-0.00004398,0.00002932,0.00000851,-0.00000811,0.00 002341,-0.00000980,-0.00000202,-0.00000363,0.00000200,0.00003165,-0.00 000024,0.00000266,-0.00001212,-0.00000398,0.00000011,0.00009693,-0.000 19168,-0.00001522,0.00004718,0.00006084,0.00013687,-0.00010632,0.00031 612,0.00003617,0.00001719,-0.00001467,0.00000561,-0.00001002,0.0000291 9,-0.00002153,-0.00000287,0.00000109,0.00000579,0.00007433,0.00004823, 0.00018856,-0.00000487,0.00000635,-0.00000106,0.00000292,-0.00000553,0 .00000321,-0.00000328,-0.00000559,0.00000103,0.00000211,0.00000244,-0. 00000229,0.00000263,-0.00001114,0.00000326,0.00000462,0.00000109,0.000 00078,0.00067492,0.00070083,0.00035571,0.00019624,0.00010525,-0.000211 17,-0.00008943,-0.00007601,0.00006845,-0.00011209,0.00005598,0.0003179 8,-0.14929437,-0.09708386,-0.08529660,-0.01186333,-0.01170556,-0.00854 563,-0.01100522,-0.00889514,-0.00987983,0.16073403,-0.01300021,-0.0132 4546,-0.01009638,0.00352476,-0.00095120,-0.00118409,-0.00086524,0.0009 1461,-0.00020742,-0.00078453,-0.00084615,-0.00045821,0.00027264,-0.000 02396,-0.00041181,0.00009318,0.00024774,-0.00005743,-0.00008524,0.0001 1554,0.00036295,-0.00007892,-0.00003916,-0.00000329,-0.00035108,0.0002 9478,-0.00032817,0.00001354,0.00001695,0.00002482,0.00000925,0.0000139 1,-0.00001034,-0.00000353,-0.00000214,-0.00000266,0.00004228,0.0000155 7,0.00001238,-0.00001429,-0.00000205,-0.00000280,0.00016554,-0.0002079 6,0.00012626,-0.00017704,0.00001677,-0.00019726,-0.00000665,-0.0009325 6,0.00077392,0.00001312,-0.00002419,0.00000872,-0.00004104,0.00012935, -0.00005699,0.00000832,0.00000045,0.00001845,0.00006928,0.00000195,0.0 0022651,-0.00000982,0.00000619,-0.00000610,0.00000447,-0.00000319,0.00 000606,-0.00000879,-0.00001084,0.00000610,0.00000968,0.00000870,-0.000 00592,0.00000455,-0.00001194,0.00000529,0.00000779,0.00000638,0.000002 59,-0.00067143,0.00019775,0.00110894,0.00024650,0.00001803,0.00026999, 0.00006641,0.00005113,0.00003823,0.00029434,0.00076545,-0.00007460,-0. 09619580,-0.13694605,-0.07968986,0.01227164,0.01263664,0.01013458,-0.0 0986607,-0.00978506,-0.00916332,0.10424126,0.14805804,-0.01256550,-0.0 1142237,-0.01134880,0.00406358,-0.00099346,-0.00145440,-0.00018855,0.0 0079690,0.00018742,-0.00103775,-0.00108998,-0.00024583,0.00013200,0.00 002689,0.00030082,0.00062558,0.00019678,-0.00002569,-0.00010853,-0.000 01905,0.00004022,0.00002341,-0.00004113,0.00001605,-0.00005913,0.00004 046,-0.00005655,0.00006309,-0.00007117,0.00001596,-0.00002414,0.000013 87,-0.00000602,0.00000537,-0.00000245,0.00000101,-0.00000765,0.0000229 6,0.00000898,0.00000305,0.00000323,-0.00000017,-0.00004982,-0.00001444 ,0.00005938,-0.00001448,0.00026842,0.00013972,-0.00008666,0.00043640,- 0.00016186,0.00000479,-0.00000771,0.00001402,-0.00000783,0.00000750,-0 .00000116,0.00000635,-0.00000023,0.00000877,-0.00003262,0.00000876,-0. 00017390,-0.00000506,0.00000581,0.00000078,-0.00000083,-0.00000426,0.0 0000146,-0.00000554,-0.00000776,0.00000698,0.00000052,-0.00000007,-0.0 0000336,-0.00000135,-0.00000069,0.00000316,0.00000077,0.00000594,0.000 00141,-0.00109795,-0.00086490,-0.00017081,0.00015432,0.00024081,0.0003 8371,0.00006220,-0.00001585,0.00000708,0.00097568,0.00043893,-0.000498 46,-0.08464005,-0.07918361,-0.11793232,-0.01058022,-0.01086226,-0.0092 8692,0.01334246,0.01257060,0.01252038,0.09106843,0.08955365,0.12762709 ,-0.00782297,0.01232975,0.00520557,-0.02971323,0.01258043,-0.01391997, -0.08486710,0.01929490,0.02379395,-0.11720435,0.00093187,-0.04010270,0 .00493431,-0.00044815,0.00259572,0.00021334,0.00012140,-0.00028558,-0. 00508724,-0.00127446,-0.00173415,-0.00011330,-0.00030065,0.00054334,-0 .00229954,-0.00249686,0.00192880,0.00004014,-0.00032918,0.00004625,-0. 00006518,0.00003974,0.00014140,-0.00000192,0.00002920,-0.00002695,-0.0 0002730,0.00006729,0.00017329,-0.00000007,0.00002900,0.00001343,-0.003 65564,-0.00036570,0.00111721,-0.00250205,0.00131093,0.00221334,0.00982 728,0.00405771,0.00005988,0.00003873,0.00063850,-0.00080009,0.00000537 ,-0.00040881,-0.00055036,-0.00001426,-0.00001967,0.00017039,0.00020527 ,-0.00012295,-0.00000717,0.00000460,-0.00001944,0.00000345,-0.00000180 ,0.00001134,0.00000428,-0.00002398,-0.00004943,0.00002509,0.00002365,0 .00002113,0.00000152,0.00000083,0.00000187,-0.00001982,-0.00000420,-0. 00001439,-0.00001349,-0.00039048,0.00101717,-0.00103132,0.00046528,-0. 00016993,0.00031243,-0.00009914,0.00015178,0.00030915,-0.00001764,-0.0 0002467,0.00002254,-0.00084677,0.00105808,-0.00225756,-0.00024517,0.00 056347,0.00048346,0.00008363,-0.00027544,0.00001431,0.00010255,-0.0000 6447,-0.00006038,0.52257489,0.02097865,-0.02216305,-0.01728201,0.01459 245,-0.00478965,0.00721165,0.03001038,-0.12251023,-0.03925372,-0.00352 209,-0.07684119,0.00376637,-0.00250327,0.00958870,-0.00064637,-0.00002 193,0.00009029,-0.00030309,-0.00226170,-0.00007361,-0.00024039,0.00040 118,-0.00110699,-0.00021444,-0.00097082,0.00025059,0.00071048,0.000016 91,0.00006469,-0.00009458,-0.00021485,0.00003539,0.00014196,-0.0000348 6,-0.00001659,0.00007986,-0.00002644,-0.00007671,-0.00011617,0.0000063 8,-0.00000530,-0.00000445,-0.00149744,-0.00145621,0.00061751,0.0018422 5,-0.00120313,-0.00214336,0.00403725,0.00218527,0.00376744,-0.00019310 ,0.00021308,0.00013417,-0.00029164,-0.00059571,0.00185600,0.00014426,0 .00004985,-0.00020756,0.00003068,0.00004465,-0.00008845,0.00003666,-0. 00003141,-0.00001640,0.00000989,0.00000374,-0.00003142,0.00002147,0.00 004505,-0.00002473,-0.00001739,-0.00002350,0.00000405,0.00000866,0.000 00999,-0.00000789,-0.00001425,-0.00001270,-0.00000163,0.00034535,-0.00 061171,-0.00003889,0.00058185,-0.00200833,0.00031245,0.00012972,0.0002 3738,-0.00038931,-0.00004372,-0.00014485,-0.00010791,0.00237322,-0.001 68373,0.00358935,0.00085929,-0.00071381,-0.00106139,0.00016304,0.00004 810,-0.00011874,-0.00023425,-0.00003102,0.00005345,-0.02129721,0.58557 791,0.00073263,-0.00041112,0.00858624,0.00044807,0.00418366,0.00897792 ,0.02884616,-0.03936557,-0.12996666,-0.03688831,0.00358056,-0.10633082 ,0.01118145,-0.01787969,-0.02348369,0.00020653,-0.00067927,-0.00035024 ,0.00084875,-0.00039116,0.00134932,0.00029497,-0.00034124,-0.00066047, 0.00233774,0.00065263,-0.00053674,-0.00027802,-0.00011228,-0.00013247, -0.00011307,0.00002511,0.00002816,0.00001035,0.00001851,-0.00003142,-0 .00000466,-0.00002044,-0.00002650,-0.00000277,-0.00004060,0.00000085,0 .00073214,0.00065996,-0.00082911,0.00112665,-0.00152215,-0.00108062,-0 .00084266,0.00157958,-0.00237462,0.00008214,-0.00045884,0.00008316,0.0 0012109,0.00015018,-0.00222331,0.00007295,0.00014677,-0.00000966,-0.00 004827,-0.00004005,-0.00007669,-0.00001672,-0.00001494,-0.00000424,-0. 00000301,0.00000318,0.00000560,0.00000471,0.00000979,-0.00000945,-0.00 001374,-0.00000912,0.00000151,-0.00000418,0.00000453,0.00001134,0.0000 0555,0.00001042,0.00001289,-0.00106054,0.00009507,0.00027822,0.0001063 3,0.00091637,-0.00031080,0.00001304,0.00022985,-0.00023273,0.00009804, -0.00020516,-0.00005337,-0.00251002,0.00040843,-0.00194676,-0.00075301 ,0.00065852,0.00060547,-0.00007889,0.00001534,0.00013067,0.00031795,-0 .00026317,-0.00013115,-0.05026235,-0.07446971,0.43109921,-0.00003155,0 .00112853,0.00049550,-0.01274029,0.01125145,0.01031699,0.00009472,0.00 024886,-0.00026221,-0.00066350,-0.00313905,0.00282148,0.00002802,-0.00 027208,0.00003533,-0.14641838,0.10150356,0.08124738,0.00003529,0.00005 131,-0.00000323,0.00003051,0.00001667,0.00014054,-0.00837205,0.0054714 6,0.01119240,-0.00025842,0.00030982,-0.00009610,0.00001189,0.00001990, 0.00005126,-0.00002285,0.00003328,0.00002740,0.00003153,-0.00012927,0. 00000150,-0.00004956,0.00000707,0.00004001,-0.00082683,0.00473856,-0.0 0211817,0.00058512,-0.00028796,-0.00006003,-0.00007901,-0.00005315,-0. 00013411,0.00000144,-0.00000826,-0.00000747,0.00006390,-0.00004367,0.0 0000800,0.00000139,-0.00002181,-0.00004167,0.00029014,-0.00004989,0.00 117360,0.00009545,-0.00005143,0.00001922,0.00001223,0.00001091,-0.0000 4316,0.00001123,0.00003593,-0.00005254,-0.00002343,-0.00003330,0.00001 154,0.00001205,-0.00001026,-0.00005092,-0.00003327,-0.00008260,-0.0000 3843,0.00026609,-0.00003821,-0.00002686,0.00011921,0.00007089,-0.00011 008,-0.00000645,-0.00000509,0.00001379,0.00000343,-0.00002201,-0.00006 579,-0.00034728,-0.00090663,0.00075608,-0.00003331,-0.00000690,-0.0001 0257,0.00004734,-0.00055691,-0.00126681,0.00041139,0.00033480,-0.00035 975,0.00051574,0.00005130,0.00015992,0.15481270,-0.00005432,0.00051622 ,-0.00067611,-0.01159953,0.01231760,0.00984521,0.00012706,0.00015967,0 .00014347,-0.00213014,-0.00227234,0.00218076,0.00013925,0.00008939,-0. 00015211,0.10135385,-0.14988462,-0.08472134,0.00001941,-0.00002396,-0. 00000910,-0.00005577,0.00012163,-0.00013284,0.00739851,-0.00984224,-0. 01577343,0.00009119,-0.00062269,0.00002191,-0.00004825,-0.00003745,-0. 00007375,0.00004992,-0.00002738,-0.00004171,0.00006965,0.00010801,0.00 014824,0.00002923,-0.00001870,-0.00008643,0.00471626,-0.00491352,0.004 41510,0.00067547,0.00065773,-0.00045639,0.00001190,0.00001556,-0.00002 762,-0.00000099,0.00001052,0.00003156,-0.00010480,0.00000508,0.0000032 7,0.00002396,0.00001853,0.00005882,0.00095286,0.00045108,-0.00011822,- 0.00014090,0.00007567,-0.00002128,-0.00002447,-0.00001532,0.00006017,- 0.00003574,-0.00006188,0.00005756,-0.00002805,-0.00010243,-0.00000716, -0.00001555,0.00000837,0.00005297,0.00003573,0.00009899,0.00004101,0.0 0027261,0.00008197,0.00020503,0.00006939,0.00003604,-0.00005198,-0.000 01196,-0.00001018,0.00002064,0.00006884,0.00006260,-0.00004772,-0.0013 3218,-0.00163437,-0.00068888,0.00010350,-0.00009864,-0.00000534,-0.001 15165,-0.00124177,-0.00074360,0.00001903,0.00004004,0.00011964,0.00010 845,0.00000957,0.00017158,-0.10727367,0.16511813,-0.00018325,-0.000502 64,0.00012054,0.01092481,-0.01093776,-0.00915947,-0.00000214,0.0000531 9,-0.00022387,0.00114252,0.00287639,-0.00170710,-0.00001217,-0.0000129 2,0.00011566,0.08448940,-0.08906174,-0.12376543,-0.00004414,-0.0000124 9,0.00003630,-0.00008748,-0.00025890,0.00015618,-0.01110359,0.00901243 ,0.01549031,0.00075786,-0.00009074,0.00014550,0.00007719,0.00010026,0. 00001240,-0.00002166,0.00001372,0.00002886,0.00009855,-0.00005842,0.00 000730,-0.00004818,0.00002817,0.00005104,-0.00298801,0.00660617,-0.002 56102,-0.00045522,-0.00000379,-0.00002733,0.00000503,-0.00003743,0.000 03042,0.00002519,-0.00001401,-0.00000962,0.00005751,0.00000440,-0.0000 1341,0.00000372,-0.00000228,0.00000217,-0.00010456,0.00102887,-0.00354 405,0.00008890,-0.00003974,0.00003433,0.00001380,-0.00000415,-0.000035 78,-0.00001438,0.00000214,-0.00001628,-0.00001820,0.00003707,-0.000026 03,0.00001461,-0.00003044,-0.00003904,-0.00002851,-0.00007764,-0.00003 255,-0.00006968,-0.00013134,-0.00003577,-0.00004102,-0.00002783,0.0000 0633,-0.00001034,0.00001205,-0.00002563,-0.00001002,0.00005851,0.00005 770,-0.00058521,-0.00074217,0.00000135,0.00003588,0.00021419,-0.000041 83,-0.00092067,-0.00098021,0.00033179,-0.00016109,0.00001207,0.0001172 0,0.00005614,0.00006696,-0.00034347,-0.09450134,0.09383037,0.13843937, -0.00143787,-0.00068704,0.00294794,-0.01393605,-0.01305532,-0.01059371 ,-0.00005954,-0.00074256,-0.00026665,0.00052917,-0.00050898,-0.0010547 6,-0.00027621,-0.00015366,0.00058251,-0.13193545,-0.07812301,-0.093859 17,0.00002589,-0.00000935,-0.00014309,-0.00007993,0.00006967,-0.000077 67,-0.01007781,-0.00824715,-0.01169867,-0.00022904,0.00132109,0.000216 05,0.00001243,-0.00006192,0.00002435,0.00001935,-0.00001115,0.00001656 ,-0.00014441,-0.00025612,-0.00031017,0.00004131,0.00006432,-0.00000049 ,0.00217768,0.00149744,0.00127772,0.00126883,0.00056936,-0.00002010,0. 00001191,-0.00000404,-0.00002386,-0.00003865,0.00004490,-0.00002996,0. 00001265,0.00002237,0.00000632,-0.00002947,-0.00001519,-0.00003672,-0. 00005938,0.00011830,0.00026874,-0.00000230,-0.00001099,0.00000132,-0.0 0000282,0.00001331,-0.00000179,0.00012283,0.00009632,0.00000859,0.0001 0502,0.00001899,0.00007040,-0.00001525,0.00002083,-0.00002650,-0.00001 805,-0.00001973,-0.00003346,-0.00051941,-0.00058604,-0.00081803,-0.000 01840,0.00003541,0.00001140,0.00003641,-0.00002254,0.00004002,-0.00018 022,-0.00028275,0.00025633,0.00001498,0.00031612,0.00063620,0.00002289 ,-0.00004271,-0.00003903,0.00012438,0.00011461,-0.00028697,0.00012480, 0.00003932,-0.00016488,0.00024694,0.00003467,-0.00022926,0.01290617,0. 01017037,0.01225755,0.14124067,-0.00135591,-0.00081301,0.00247711,-0.0 1151654,-0.01131407,-0.00937858,0.00079618,-0.00059766,0.00070243,0.00 087113,0.00036861,-0.00032099,0.00019656,0.00030265,-0.00027847,-0.076 75478,-0.11776093,-0.08947724,0.00004183,-0.00005987,0.00005691,0.0001 6296,0.00002105,-0.00003256,0.01482443,0.00840153,0.01426427,-0.001117 43,-0.00213058,-0.00005922,-0.00002016,-0.00000974,-0.00004338,-0.0000 1704,0.00000417,-0.00003743,-0.00010895,-0.00000485,0.00069336,-0.0000 5442,-0.00007805,-0.00001060,-0.00097892,-0.00024632,0.00067022,0.0002 1641,-0.00005679,-0.00011715,0.00000929,-0.00000316,0.00004053,0.00001 191,0.00004240,0.00001360,-0.00005519,0.00001865,0.00001033,-0.0000239 4,0.00003510,0.00002132,0.00009962,-0.00008131,-0.00030622,-0.00002210 ,0.00000913,-0.00000443,0.00000477,-0.00000143,0.00001644,-0.00007862, -0.00023495,0.00007338,0.00004704,-0.00000523,0.00009290,0.00002547,-0 .00003443,0.00002872,0.00001730,0.00004110,0.00003193,-0.00063155,-0.0 0039913,-0.00076787,-0.00005231,0.00001162,0.00008184,0.00006175,-0.00 000945,0.00001586,-0.00020092,-0.00027127,0.00029698,-0.00025969,0.000 34922,-0.00002914,0.00003462,-0.00005920,0.00006258,-0.00005177,0.0000 8986,0.00035352,-0.00009951,-0.00013594,0.00005038,0.00006093,0.000071 52,-0.00006471,-0.01184326,-0.01020833,-0.01113787,0.08775810,0.133837 99,0.00250273,0.00127192,-0.00212676,0.01332155,0.01272296,0.00911399, -0.00034564,0.00041587,-0.00087423,-0.00043318,0.00020853,0.00099679,- 0.00030596,-0.00036563,0.00049266,-0.09575501,-0.09253130,-0.14146376, 0.00001278,0.00002869,-0.00018504,-0.00016723,0.00015255,-0.00010941,- 0.01291407,-0.00799755,-0.01592955,0.00056881,0.00229035,-0.00003541,- 0.00002231,-0.00008732,0.00000848,0.00004086,-0.00002528,0.00000252,-0 .00025561,-0.00011808,-0.00079069,0.00013543,0.00013188,-0.00002473,0. 00293361,-0.00098933,0.00175604,-0.00002361,-0.00009254,0.00117466,0.0 0009558,0.00006064,0.00002312,-0.00005501,0.00002306,0.00000292,-0.000 00821,0.00004083,0.00002469,0.00001345,-0.00004245,-0.00001204,-0.0002 7514,0.00018677,0.00002840,-0.00001933,-0.00000080,0.00000521,-0.00000 462,0.00001215,0.00000867,0.00017693,0.00024208,0.00003152,0.00016938, 0.00007665,-0.00000034,-0.00004418,0.00005900,-0.00001195,-0.00002036, 0.00001293,-0.00003286,0.00052118,0.00051075,0.00063211,0.00000509,-0. 00001927,0.00000703,-0.00004666,-0.00000935,-0.00000958,0.00014892,0.0 0026779,-0.00020460,0.00011065,-0.00009803,-0.00059447,-0.00003261,-0. 00001641,0.00004923,-0.00017713,-0.00001300,0.00028215,-0.00011103,-0. 00005582,0.00013175,-0.00008254,0.00008683,0.00008694,-0.00989585,-0.0 0786567,-0.01000883,0.10070037,0.09157571,0.15733717,-0.00036033,-0.00 047713,0.00041143,-0.00160651,0.00009929,-0.00255799,-0.00578813,-0.00 144653,0.00603692,-0.01716998,-0.00749568,0.00756716,-0.00036461,0.001 06720,-0.00106847,0.00034798,0.00013760,0.00003104,-0.00001517,-0.0000 5894,0.00001965,0.00006609,-0.00001929,-0.00008790,0.00022725,-0.00007 709,-0.00051550,0.00004785,0.00000818,0.00004021,-0.00002900,0.0000347 4,-0.00002954,0.00000554,-0.00001183,0.00000784,0.00002797,0.00003906, -0.00000088,-0.00000611,0.00000188,-0.00000176,-0.00018311,-0.00010599 ,0.00031681,-0.00073102,0.00041695,0.00043987,0.00011387,0.00003652,0. 00026838,-0.00001385,-0.00004298,0.00006831,-0.00000746,-0.00000842,0. 00005870,0.00000744,-0.00000375,0.00000284,0.00000266,-0.00000574,0.00 002199,-0.00001434,0.00001609,0.00000089,0.00000009,-0.00001213,0.0000 0655,-0.00000642,-0.00000976,0.00000716,0.00000014,-0.00000102,-0.0000 0711,0.00000076,-0.00001062,0.00000788,0.00000494,0.00001146,0.0000016 5,-0.00009588,0.00005882,0.00099816,0.00017820,0.00054454,-0.00077095, 0.00026695,-0.00025699,-0.00029705,0.00005931,-0.00002761,-0.00014452, 0.00014567,0.00031628,-0.00005291,-0.00003826,0.00006464,0.00000347,0. 00005770,-0.00001444,-0.00009173,-0.00003659,0.00007594,0.00006078,-0. 22656862,-0.07935503,0.08887366,-0.00003063,-0.00001880,0.00012691,0.0 0008293,-0.00000422,-0.00006050,0.24631750,-0.00028495,0.00039395,0.00 064539,0.00087392,-0.00091237,0.00027330,0.01753102,0.00923739,-0.0096 4632,0.00129634,-0.00071704,-0.00014855,0.00059256,-0.00192144,-0.0002 5776,-0.00006560,0.00007292,-0.00001788,0.00067750,-0.00007787,0.00024 807,-0.00018545,0.00038465,0.00019017,0.00054081,-0.00113012,-0.000615 18,0.00004787,0.00000494,0.00006325,0.00006637,0.00000505,-0.00006772, 0.00001487,-0.00000512,-0.00002625,0.00003693,0.00009432,0.00007359,-0 .00000778,0.00001236,-0.00000601,-0.00174195,0.00022694,0.00068967,0.0 0024376,-0.00001641,-0.00003260,-0.00149408,-0.00059888,-0.00059204,0. 00001231,0.00004449,0.00000946,-0.00005337,0.00037082,-0.00028914,-0.0 0003521,-0.00003966,0.00009024,-0.00000158,-0.00006067,0.00006294,-0.0 0002852,0.00003444,-0.00000463,-0.00000195,-0.00000845,0.00002047,-0.0 0002075,-0.00003940,0.00002589,0.00001840,0.00001379,-0.00000876,0.,-0 .00001237,0.00001074,0.00001229,0.00002179,0.00000278,0.00067156,-0.00 112264,0.00037468,0.00076021,-0.00108940,0.00051598,-0.00019803,0.0000 0530,-0.00002455,-0.00000274,-0.00002050,0.00000168,-0.00026427,-0.000 27797,-0.00001202,-0.00003578,-0.00003261,0.00005719,-0.00009238,0.000 07187,0.00006057,0.00002245,0.00001035,-0.00001096,-0.07732368,-0.0805 4743,0.03828357,-0.00007334,0.00002152,-0.00001114,0.00000894,0.000031 56,-0.00001029,0.08448723,0.08622096,-0.00025886,0.00023284,-0.0002130 3,-0.00202932,-0.00065273,-0.00210663,0.02072103,0.00968307,-0.0142678 9,-0.01989148,-0.00728792,0.00803589,0.00123330,-0.00269236,-0.0001215 1,-0.00004336,0.00033616,0.00013318,0.00105004,-0.00003900,0.00012621, -0.00022055,0.00011150,-0.00006401,-0.00085873,-0.00040066,-0.00042972 ,-0.00003129,0.00008465,0.00002992,0.00012942,-0.00013879,0.00004093,- 0.00002788,0.00002290,-0.00001488,-0.00002725,-0.00009567,-0.00007131, 0.00001084,0.00000060,-0.00001926,0.00052207,0.00004613,0.00015332,-0. 00050013,0.00037585,0.00032660,-0.00165609,-0.00073739,-0.00093369,-0. 00007949,0.00011128,-0.00002500,0.00009222,-0.00002851,0.00025622,0.00 004838,0.00002887,-0.00004899,-0.00002907,0.00000487,0.00003052,0.0000 1881,-0.00004099,-0.00001686,0.00000570,0.00003117,-0.00000856,0.00002 225,0.00004319,-0.00001327,0.00002029,0.00001249,0.00001157,0.00000199 ,0.00002407,-0.00000554,-0.00000399,-0.00000643,0.00000500,-0.00019993 ,0.00023950,0.00014619,-0.00032709,0.00045775,0.00017326,-0.00004287,- 0.00004547,0.00012077,0.00002599,0.00001090,-0.00005138,0.00007548,-0. 00013362,0.00000550,-0.00000192,-0.00012218,0.00002953,-0.00010061,0.0 0002483,0.00004518,0.00000541,0.00004708,0.00001754,0.09198513,0.03949 514,-0.08590272,-0.00005567,-0.00006115,0.00015522,0.00011414,-0.00001 967,0.00001867,-0.09619589,-0.04236271,0.09841273,-0.00094658,0.001270 60,0.00177164,-0.00120958,0.00055424,-0.00148430,-0.00373702,0.0089543 9,-0.00218983,-0.00336272,0.01933400,-0.00666180,-0.00047299,-0.000123 91,-0.00066875,0.00000597,0.00001070,0.00025871,0.00011733,0.00003839, -0.00002783,0.00019314,-0.00018272,-0.00006046,-0.00190725,0.00278528, 0.00145516,-0.00011830,-0.00013849,-0.00019438,0.00001799,-0.00006263, 0.00009674,-0.00003808,0.00001983,0.00002305,-0.00007054,-0.00016371,- 0.00003907,0.00000601,-0.00001279,0.00000794,-0.00017502,-0.00233934,- 0.00020392,-0.00069973,0.00045450,0.00043968,-0.00015350,-0.00008147,0 .00000128,0.00000960,-0.00005388,-0.00007917,0.00085555,-0.00020003,0. 00034937,0.00000390,0.00001954,-0.00008193,-0.00002545,0.00007810,-0.0 0011009,0.00006744,-0.00005923,0.00000791,0.00000883,0.00002715,-0.000 03916,0.00002800,0.00004591,-0.00003803,-0.00000374,-0.00000196,0.0000 1950,0.00000528,0.00002486,-0.00002411,-0.00002100,-0.00004159,-0.0000 0573,0.00007574,-0.00033075,0.00041649,0.00008047,-0.00006317,-0.00031 000,0.00008378,-0.00010402,-0.00014504,0.00001583,-0.00001208,-0.00003 388,-0.00026682,0.00041382,-0.00049060,-0.00012426,0.00016649,0.000166 40,-0.00001717,-0.00001368,0.00000806,0.00001247,0.00001462,0.00004288 ,-0.05363799,0.04586850,-0.01661536,0.00003917,-0.00018157,0.00014239, 0.00003407,-0.00008709,-0.00001651,0.00561141,-0.02584783,0.00848112,0 .06050502,-0.00029917,-0.00147807,-0.00309468,-0.00076735,0.00000429,- 0.00027861,0.00449610,-0.01627372,0.00542072,-0.00119513,0.00366793,-0 .00121118,0.00051623,-0.00042860,0.00130212,0.00015972,-0.00002344,-0. 00002765,-0.00078150,-0.00040027,0.00053425,-0.00005130,0.00059570,0.0 0052693,0.00011562,-0.00039921,-0.00004426,0.00008977,-0.00014506,-0.0 0000346,0.00004919,0.00005717,-0.00007392,0.00000560,-0.00000462,-0.00 000837,-0.00001990,0.00007184,0.00007851,0.00000102,0.00001191,0.00000 401,-0.00314778,-0.00114804,0.00069900,0.00005287,0.00014023,0.0000424 6,0.00011419,0.00010809,0.00001051,-0.00000230,0.00030595,-0.00001831, -0.00010562,0.00132681,0.00033570,-0.00018552,-0.00013051,0.00020610,- 0.00000526,-0.00007079,-0.00002335,0.00001278,0.00002002,0.00002424,-0 .00000223,-0.00000748,-0.00000044,-0.00001293,-0.00003218,0.00002057,0 .00000353,0.00000232,-0.00000406,-0.00000204,-0.00000615,-0.00000128,0 .00000089,0.00000525,-0.00000651,0.00006249,0.00041786,-0.00010974,-0. 00001646,0.00008312,-0.00011297,0.00002272,-0.00003461,0.00004841,0.00 003255,-0.00004278,-0.00002027,0.00050273,-0.00033105,0.00085181,0.000 23904,-0.00021205,-0.00024812,0.00001982,0.00000648,-0.00006010,-0.000 04518,0.00001316,-0.00000025,0.04929766,-0.28497825,0.08324936,-0.0000 5072,-0.00000582,-0.00000787,0.00000890,0.00005179,-0.00008113,0.00145 288,-0.00972938,0.00364786,-0.05035611,0.30780611,0.00136713,-0.002224 88,-0.00422785,-0.00044883,-0.00015934,-0.00158965,0.00439181,-0.02381 304,0.01208279,-0.00302486,0.01701633,-0.00793819,-0.00013198,0.001045 49,0.00003309,0.00002974,0.00026883,0.00009769,0.00085741,-0.00085953, -0.00258994,0.00008652,0.00007836,-0.00003019,0.00045528,-0.00058650,- 0.00056265,0.00000842,-0.00007953,-0.00001740,-0.00000967,0.00003775,- 0.00008476,0.00002007,-0.00002775,-0.00000833,0.00000430,0.00001920,-0 .00004262,0.00000805,-0.00000469,0.00001511,0.00113810,0.00044147,-0.0 0033626,-0.00033021,0.00038561,0.00038419,0.00060353,0.00038399,0.0004 0484,-0.00027282,0.00040179,0.00056620,-0.00017710,0.00081335,-0.00244 701,-0.00008795,-0.00003400,-0.00001394,-0.00000651,-0.00002234,0.0000 0307,-0.00002520,0.00003952,0.00002934,-0.00001556,-0.00001932,0.00002 197,0.00000049,0.00000659,0.00000835,-0.00001559,-0.00000986,-0.000002 79,-0.00001092,-0.00000622,0.00000406,-0.00000293,0.00000586,-0.000000 55,0.00008400,0.00029454,-0.00063914,-0.00024244,-0.00013399,0.0001935 7,-0.00006601,0.00002537,0.00013561,-0.00002806,0.00003562,0.00006200, 0.00089191,-0.00039543,0.00106666,0.00033065,-0.00029880,-0.00027685,0 .00002668,-0.00000755,-0.00004184,-0.00008411,0.00003519,0.00003357,-0 .01758873,0.08468291,-0.07655174,-0.00010244,-0.00004770,0.00006440,0. 00002381,0.00004960,0.00003699,-0.00252629,0.01285893,-0.00422866,0.01 714709,-0.09089617,0.08713038,-0.00378741,0.00225176,0.00160409,0.0093 5561,0.02226509,0.00471829,-0.00261799,0.00085284,-0.00039997,-0.07807 525,-0.08749203,-0.01700434,0.00038500,-0.00074777,-0.00034931,0.00113 916,0.00006742,0.00027276,-0.00005411,-0.00009095,0.00001414,-0.000072 02,0.00002398,0.00002090,-0.00016512,-0.00036100,0.00041082,0.00011988 ,0.00013029,0.00013539,0.00003479,-0.00002851,0.00001674,-0.00000150,0 .00000984,-0.00000946,0.00001654,-0.00000405,-0.00003982,0.00000447,0. 00000703,-0.00000962,-0.00065805,-0.00060117,0.00137844,-0.00032991,0. 00014242,-0.00011638,0.00027230,0.00015924,-0.00020691,-0.00002581,0.0 0005444,-0.00002160,-0.00000478,-0.00001184,-0.00001425,0.00000815,-0. 00000300,0.00000334,0.00002631,-0.00000061,0.00001573,-0.00000112,-0.0 0000995,-0.00000459,-0.00000085,0.00000794,0.00000055,0.00000389,0.000 01570,-0.00000513,-0.00000052,0.00000218,-0.00000382,-0.00000145,0.000 00567,-0.00000081,0.00000283,0.00000032,0.00000020,-0.00046781,-0.0002 1210,0.00022121,0.00016477,0.00008079,-0.00025072,0.00005133,-0.000060 15,-0.00000996,0.00012990,-0.00002034,-0.00008865,0.00128428,0.0005996 1,0.00066117,0.00004024,-0.00006667,-0.00007367,-0.00002364,-0.0000449 3,0.00000574,-0.00019824,0.00036735,0.00040210,-0.00885685,-0.02059132 ,-0.00449112,0.00018348,0.00011802,-0.00032308,-0.00037830,0.00001852, -0.00006295,-0.00212300,-0.00052202,-0.00214989,0.00115812,-0.00013120 ,0.00047783,0.08625847,0.00289445,-0.00104686,-0.00064451,-0.00637052, -0.01417463,-0.00306526,0.00087710,-0.00007619,0.00062371,-0.08667643, -0.28355486,-0.04898673,-0.00009781,0.00013554,0.00012973,-0.00100055, 0.00105639,0.00028472,0.00003331,0.00001939,-0.00003127,-0.00005836,0. 00002418,0.00001316,0.00055963,-0.00051437,-0.00064817,0.00004652,0.00 000287,0.00012976,0.00001486,-0.00001600,-0.00000153,-0.00000244,-0.00 000215,-0.00000417,0.00000058,0.00000352,-0.00001185,0.00000540,0.0000 0647,-0.00001025,-0.00059609,-0.00144657,0.00398746,0.00033050,-0.0004 1015,-0.00021382,-0.00004956,-0.00003808,0.00002959,-0.00000248,0.0000 1282,-0.00001949,-0.00000137,-0.00001441,-0.00002100,0.00000647,-0.000 00323,-0.00000183,-0.00001085,-0.00000116,-0.00001920,-0.00000510,0.00 000143,-0.00000454,-0.00000031,0.00000202,0.00000392,0.00000091,0.0000 0504,-0.00000231,0.00000332,0.00000146,-0.00000413,-0.00000068,0.00000 180,0.00000266,0.00000260,0.00000826,-0.00000031,0.00005550,0.00035295 ,-0.00011933,0.00017107,0.00003008,-0.00008033,0.00003637,-0.00003755, 0.00000212,-0.00000377,-0.00007670,-0.00003441,-0.00098768,-0.00031418 ,-0.00032729,0.00000280,0.00000139,0.00005470,0.00005678,0.00003617,-0 .00004578,0.00021168,-0.00022193,-0.00028875,0.00122663,0.00400876,0.0 0176734,0.00004351,-0.00011507,0.00039100,0.00062368,0.00046836,-0.000 21353,0.00056127,0.00016201,-0.00015444,-0.00003766,0.00085238,0.00018 569,0.09178005,0.30521526,0.00252345,-0.00140010,-0.00152769,-0.004786 57,-0.01291151,-0.00370616,-0.00183103,0.00028569,-0.00100953,-0.01539 578,-0.04354590,-0.05466798,0.00046052,-0.00048224,-0.00047238,-0.0002 8717,-0.00040996,0.00009415,0.00008076,-0.00015241,0.00000295,-0.00023 025,0.00010423,-0.00005225,0.00161848,-0.00260971,-0.00200816,-0.00018 242,0.00025366,0.00012232,0.00004830,-0.00000076,-0.00005904,0.0000106 1,-0.00001811,-0.00002470,0.00008715,0.00014006,0.00007562,-0.00000972 ,0.00001693,-0.00002393,-0.00096946,0.00249286,-0.00007899,0.00029406, -0.00019258,-0.00014803,0.00023035,0.00011661,-0.00020502,-0.00000730, 0.00008548,-0.00001356,-0.00006750,0.00005110,-0.00000362,0.00004258,0 .00000091,0.00005134,-0.00000082,-0.00013298,0.00019719,-0.00006707,0. 00003634,-0.00001173,0.00000215,-0.00001249,0.00003672,-0.00003604,-0. 00005362,0.00004641,0.00001866,0.00001306,-0.00001185,0.00000050,-0.00 002470,0.00003017,0.00002715,0.00004625,0.00001269,0.00075993,0.000441 09,-0.00003006,-0.00039583,0.00013716,0.00020910,-0.00004617,-0.000052 36,0.00000883,-0.00020283,0.00009054,0.00015740,-0.00086689,-0.0005579 5,-0.00027302,0.00003899,-0.00001481,0.00002265,-0.00000368,0.00002423 ,0.00000372,0.00015451,-0.00026526,-0.00027227,-0.00621062,-0.01736250 ,-0.00383719,-0.00023935,0.00015791,0.00014656,0.00038041,0.00020493,- 0.00008584,-0.00109845,-0.00037556,-0.00115966,0.00009583,0.00011678,0 .00096333,0.01693469,0.04914778,0.06103899,-0.00025029,-0.00024373,-0. 00017570,-0.00852289,-0.01134618,0.01945777,-0.00228068,0.00132335,-0. 00138487,-0.06585383,-0.03207190,0.06501734,0.00050736,-0.00047986,-0. 00043389,-0.00237968,0.00361159,0.00287591,-0.00005846,-0.00004177,-0. 00003227,-0.00015853,-0.00003795,0.00000022,-0.00060734,0.00067655,-0. 00102223,0.00012978,0.00000567,0.00012133,0.00002726,0.00000660,-0.000 00933,-0.00000697,-0.00000881,-0.00000073,0.00004825,0.00005578,0.0000 0124,-0.00001296,0.00000492,-0.00000334,0.00026080,-0.00055524,0.00064 874,0.00044291,-0.00051442,-0.00034760,0.00020090,0.00006857,-0.000236 90,0.00002522,-0.00000138,-0.00007881,0.00001618,-0.00013746,0.0000959 0,0.00006129,0.00001018,0.00001034,-0.00004329,-0.00005782,0.00009041, -0.00001938,0.00000588,-0.00000981,0.00000625,-0.00000421,0.00001109,- 0.00001498,-0.00001447,0.00001452,0.00001864,0.00002073,-0.00001306,0. 00000606,-0.00001434,0.00001084,0.00001087,0.00001524,0.00000365,0.000 13325,-0.00045550,-0.00027009,0.00016197,-0.00072511,-0.00046441,-0.00 008540,0.00004096,0.00003463,0.00006849,0.00002684,-0.00007237,0.00011 551,-0.00005630,0.00008167,0.00000790,-0.00002091,-0.00001503,-0.00002 464,-0.00005552,-0.00007696,0.00002793,0.00011656,0.00001597,0.0047821 4,0.01045432,-0.02242774,-0.00104597,-0.00082332,0.00106230,0.00029165 ,0.00016185,-0.00029170,0.00159715,0.00037826,0.00016642,-0.00198294,- 0.00004546,-0.00274932,-0.00276430,-0.00365813,0.00913530,0.07703681,- 0.00006062,0.00039434,-0.00014089,0.00572076,0.00828836,-0.01636046,-0 .00005139,-0.00057702,-0.00070905,-0.03295664,-0.09713531,0.09728484,0 .00004326,0.00003834,-0.00000481,0.00142226,-0.00161919,-0.00220147,-0 .00001016,-0.00003487,-0.00001231,-0.00003314,0.00002997,-0.00001435,0 .00121112,-0.00163655,-0.00072665,-0.00003007,0.00012249,0.00014828,-0 .00001474,0.00002088,-0.00003861,0.00001270,-0.00001204,-0.00000661,0. 00003831,0.00006455,0.00002401,0.00000039,0.00001274,-0.00001416,-0.00 108529,-0.00011928,0.00237140,-0.00030759,0.00128123,0.00030241,0.0000 2399,0.00000715,0.00000694,0.00000559,0.00000183,0.00003027,-0.0000334 0,0.00004175,-0.00002711,0.00000591,-0.00000117,0.00001908,0.00004405, -0.00002089,0.00004610,-0.00002962,0.00002600,-0.00000017,-0.00000213, -0.00001131,0.00001527,-0.00001323,-0.00002050,0.00001490,-0.00000280, -0.00000314,-0.00000901,-0.00000263,-0.00001111,0.00001343,0.00001040, 0.00002010,0.00000189,-0.00078729,-0.00166894,-0.00078063,-0.00052993, -0.00156100,-0.00101555,-0.00001775,-0.00001675,0.00008174,0.00011820, -0.00010637,0.00004058,0.00000125,-0.00010535,0.00016963,0.00000751,-0 .00000099,-0.00000910,-0.00003726,0.00004340,0.00007394,-0.00003960,-0 .00001551,0.00004495,-0.00017055,-0.00083804,-0.00060266,0.00065578,0. 00050139,-0.00037249,0.00007129,0.00010234,0.00013242,0.00007618,0.000 86545,-0.00019248,0.00046541,0.00027231,0.00051065,-0.00801303,-0.0103 8546,0.02648279,0.03437379,0.10374838,0.00049271,0.00045807,-0.0006948 7,0.00341849,0.00640697,-0.00987892,-0.00205247,0.00074414,-0.00097988 ,0.06470223,0.09561520,-0.24557347,0.00030683,-0.00056685,-0.00019389, 0.00067435,-0.00236176,-0.00037505,-0.00003222,-0.00002460,-0.00000494 ,-0.00004500,0.00003060,0.00001403,-0.00017269,-0.00053435,0.00054451, -0.00007187,0.00001012,0.00000294,0.00003030,-0.00005966,0.00004708,-0 .00001396,0.00001594,-0.00000342,-0.00003259,-0.00006664,-0.00002490,0 .00000990,-0.00000095,-0.00000773,0.00012226,0.00017864,0.00016580,0.0 0001218,-0.00025075,0.00122325,0.00027428,0.00010307,-0.00018705,-0.00 000422,0.00000954,-0.00009025,0.00004884,-0.00010208,0.00007227,0.0000 1315,0.00000062,-0.00001905,0.00004949,0.00002551,-0.00002891,0.000019 63,-0.00003023,-0.00000580,0.00000063,0.00001877,-0.00001059,0.0000153 8,0.00002723,-0.00001526,0.00000041,-0.00000271,0.00001071,0.00000003, 0.00001911,-0.00001028,-0.00000770,-0.00001354,0.00000011,0.00119678,- 0.00008683,-0.00026058,-0.00098068,-0.00039956,0.00041929,-0.00008816, -0.00006466,0.00001326,-0.00034640,0.00029828,0.00044399,-0.00007158,- 0.00029018,0.00019015,0.00005644,-0.00006901,-0.00002167,-0.00006875,0 .00005840,0.00010834,-0.00000845,-0.00008064,-0.00006087,0.00380455,0. 00759687,-0.01388880,0.00042460,0.00050491,-0.00037888,-0.00001042,0.0 0006514,0.00011940,0.00009246,-0.00005796,0.00152916,-0.00131494,-0.00 080227,-0.00177523,-0.00163239,-0.00179537,0.00636827,-0.06875525,-0.1 0460662,0.26329742,0.00002160,0.00003696,0.00001589,-0.00004358,0.0000 0022,-0.00000188,0.00008599,-0.00011595,0.00006647,-0.00001145,-0.0000 0295,-0.00000218,-0.00076203,-0.00016291,0.00043880,0.00003380,-0.0000 4220,-0.00003360,0.00204020,0.00080807,-0.00007149,-0.00735294,0.00591 863,-0.00649089,-0.00018467,0.00012229,0.00003693,0.00167281,-0.000409 89,0.00045423,-0.08393015,-0.01928082,-0.00661870,-0.02082218,-0.00168 197,-0.00859487,0.00105568,-0.00020693,0.00053932,0.00253041,-0.002538 11,-0.00302411,0.00011551,0.00007200,0.00005852,0.00001725,0.00001538, -0.00001643,-0.00003026,0.00003117,-0.00001504,0.00065104,0.00003988,- 0.00124574,0.00020312,0.00036069,-0.00007142,0.00015512,-0.00047789,0. 00057627,0.00014895,0.00006668,0.00012194,0.00050033,0.00029561,-0.000 07422,0.00005835,0.00014846,0.00047294,0.00009600,0.00001047,0.0002242 6,0.00000656,0.00012014,-0.00000360,-0.00022847,-0.00010145,0.00002262 ,-0.00139254,-0.00020024,-0.00022977,-0.00000668,0.00001045,-0.0000028 4,-0.00000033,-0.00000204,-0.00000020,0.00000396,0.00000194,-0.0000014 9,0.00000138,0.00000289,0.00000059,-0.00000281,-0.00000261,0.00000188, 0.00000079,0.00000015,-0.00000044,0.00000059,-0.00000331,-0.00000374,0 .00000246,0.00000526,0.00000060,-0.00003901,-0.00001369,0.00002231,-0. 00000493,0.00000410,0.00000231,-0.00001019,0.00001897,-0.00001511,0.00 000380,0.00000365,0.00000402,-0.00001537,-0.00001917,0.00000224,-0.000 00236,0.00000321,0.00000797,0.00000803,0.00000314,-0.00000205,0.193783 36,0.00008852,-0.00001849,-0.00002287,0.00010084,0.00004637,-0.0000000 7,-0.00018907,0.00017118,0.00007028,-0.00000422,-0.00001182,0.00000936 ,-0.00001714,-0.00044366,-0.00057948,-0.00021481,-0.00003667,0.0001913 3,0.00328552,-0.00128726,0.00499106,0.01877590,-0.00068984,0.00822244, 0.00093009,-0.00033812,-0.00058514,-0.00092066,-0.00292670,0.00100506, -0.00242663,-0.03676492,0.00450851,-0.01788430,0.00185652,-0.00509073, -0.00017969,-0.00036912,-0.00017219,0.00066258,-0.00160003,-0.00315376 ,-0.00015202,0.00030069,0.00025962,-0.00004049,-0.00003956,0.00000837, -0.00001695,0.00004106,0.00001446,0.00013770,-0.00317795,0.00211906,0. 00001792,-0.00047258,0.00001327,0.00016015,0.00002092,-0.00018247,0.00 054907,0.00022223,0.00053629,0.00001774,-0.00001650,0.00002568,-0.0010 9317,0.00004140,-0.00018681,-0.00005761,0.00006140,0.00001531,-0.00003 767,0.00013286,0.00007098,-0.00012954,-0.00008471,0.00002312,-0.001061 06,-0.00018008,-0.00030435,-0.00005986,0.00001288,-0.00001986,0.000000 07,-0.00000249,0.00000410,0.00000924,0.00001713,-0.00001632,-0.0000011 9,-0.00000389,0.00000412,0.00000929,0.00000447,-0.00003241,-0.00000910 ,0.00000386,0.00000691,-0.00000607,0.00000987,0.00000428,-0.00000226,- 0.00000546,0.00000220,-0.00003012,0.00002076,0.00002176,-0.00000887,0. 00001707,-0.00003293,0.00000652,-0.00000265,0.00002705,0.00000077,-0.0 0001606,-0.00000981,0.00000113,-0.00001079,-0.00000594,-0.00000839,-0. 00000129,-0.00002223,-0.00001499,-0.00000118,0.00000176,0.03829824,0.1 3480340,0.00006260,0.00000983,-0.00002675,-0.00007768,-0.00001965,0.00 003337,0.00008752,0.00011825,0.00003456,0.00000412,0.00000279,-0.00000 532,-0.00030719,-0.00031602,-0.00045598,0.00011254,0.00000043,-0.00015 022,-0.00201055,0.00415696,-0.00285301,-0.01208153,0.00308244,-0.00648 957,-0.00044791,-0.00001242,0.00052922,0.00073798,0.00190580,0.0000795 0,-0.01873990,0.00091949,-0.03677203,-0.02289236,-0.00063968,-0.006859 00,0.00075096,-0.00023269,-0.00017982,0.00123413,-0.00252879,-0.001850 16,0.00013158,0.00009484,-0.00020296,0.00001543,0.00002686,-0.00003490 ,0.00004962,-0.00007692,0.00006588,-0.00136548,0.00182895,-0.00170216, -0.00029951,0.00051814,-0.00121289,0.00039898,0.00023536,0.00022581,-0 .00031826,-0.00009561,-0.00051697,-0.00094463,0.00002389,0.00003088,0. 00023380,0.00076627,0.00046906,-0.00012191,0.00008955,0.00015293,-0.00 015819,0.00016752,0.00007597,-0.00057474,-0.00021386,-0.00017229,-0.00 112673,-0.00018397,-0.00029136,-0.00002995,0.00001344,0.00001114,0.000 00080,-0.00000665,-0.00000026,-0.00000123,0.00001641,-0.00001688,0.000 00896,0.00001156,0.00000134,-0.00000980,-0.00001505,-0.00000157,-0.000 00405,0.00001339,-0.00000563,0.00000575,-0.00001807,-0.00000112,0.0000 0988,0.00001200,0.00000288,-0.00006325,0.00003036,0.00004517,-0.000008 96,0.00000627,0.00002060,-0.00002099,0.00001022,-0.00002828,0.00001761 ,-0.00000497,-0.00001951,-0.00001011,-0.00003197,0.00003633,-0.0000004 3,-0.00000161,0.00002207,0.00001046,0.00000937,-0.00001910,-0.00068390 ,-0.08518023,0.16999047,-0.00002756,-0.00003352,0.00000873,-0.00002012 ,0.00000535,-0.00001259,0.00005506,-0.00000941,0.00006570,-0.00000168, -0.00000258,-0.00000549,0.00009298,0.00021100,-0.00002300,0.00004065,0 .00003755,0.00002745,0.00056402,0.00012980,-0.00002039,0.00123043,-0.0 0356958,0.00125335,-0.00010449,-0.00011413,0.00013315,0.00000049,0.000 29175,0.00032152,-0.05710476,0.00714511,0.00654127,-0.00128262,0.00048 119,0.00661303,-0.00016888,0.00033541,-0.00280508,0.00060994,-0.000170 72,-0.00132345,0.00010940,-0.00008861,-0.00004816,-0.00000241,-0.00000 384,-0.00001283,-0.00001869,-0.00004057,0.00001282,0.00017945,0.000190 68,-0.00006093,0.00006720,0.00008935,-0.00008073,0.00042774,0.00000933 ,-0.00011304,-0.00014610,0.00001529,-0.00004657,0.00119993,0.00009515, 0.00009194,-0.00023499,-0.00047512,-0.00019816,-0.00177389,0.00060063, -0.00225918,-0.00013094,-0.00007078,0.00007236,0.00032106,0.00018784,0 .00003559,-0.00003185,0.00023374,-0.00017985,-0.00000489,-0.00000567,0 .00000528,0.00000191,-0.00000097,-0.00000275,0.00000037,0.00000263,-0. 00000272,0.00000066,0.00000210,0.00000095,-0.00000952,-0.00000521,-0.0 0000182,0.00000004,0.00000522,-0.00000232,0.00000470,-0.00000483,0.000 00051,0.00000210,0.00000185,0.00000020,-0.00000667,0.00000844,-0.00000 088,0.00000861,-0.00001325,0.00000614,0.00000243,-0.00000964,0.0000012 5,0.00000446,-0.00000289,-0.00001062,-0.00000548,-0.00000722,-0.000002 25,-0.00000343,-0.00000044,-0.00000340,0.00000090,0.00000087,-0.000003 69,-0.02911297,0.00152433,0.00957896,0.20929846,0.00005900,0.00021260, 0.00005081,0.00002229,-0.00009831,0.00003323,0.00002898,-0.00034670,-0 .00011925,-0.00000575,0.00000009,-0.00001346,-0.00087256,0.00022712,0. 00043941,-0.00004363,0.00001033,0.00001145,0.00176708,-0.00169430,0.00 189134,-0.01107286,-0.00506308,0.01469176,0.00002620,-0.00006291,-0.00 026386,-0.00004123,-0.00024212,0.00092513,-0.00034875,-0.02539258,0.00 254904,0.00754454,0.00315959,-0.01045708,0.00066455,-0.00019097,0.0010 4802,-0.00000347,-0.00038793,-0.00116916,-0.00013450,0.00030186,0.0000 1647,0.00003847,0.00002606,0.00003088,0.00003370,-0.00002536,-0.000042 81,0.00023342,0.00007794,-0.00022203,-0.00019905,0.00002108,0.00022901 ,-0.00108350,0.00017851,0.00235656,0.00005919,-0.00010793,-0.00010716, -0.00096657,-0.00104828,-0.00210678,0.00019886,0.00093439,-0.00031405, 0.00011600,0.00060110,0.00101229,-0.00006666,-0.00009028,0.00025692,0. 00017601,0.00006851,-0.00024033,0.00018472,0.00012271,0.00000614,0.000 03660,0.00000818,-0.00001220,-0.00000577,0.00000528,0.00000147,0.00000 050,-0.00002269,0.00002042,-0.00000721,-0.00000487,-0.00000429,0.00000 817,0.00000752,0.00003314,0.00001429,-0.00002012,0.00000452,-0.0000090 6,0.00000382,-0.00000560,-0.00000410,0.00000589,-0.00000782,-0.0000357 4,-0.00004246,0.00000347,-0.00000845,0.00000666,-0.00001533,0.00000476 ,0.00001186,0.00000301,-0.00001104,0.00000666,0.00005858,0.00001129,-0 .00002447,-0.00001200,0.00001318,0.00000851,0.00001471,0.00000903,-0.0 0000655,0.00001969,-0.00360825,0.00059131,0.00274006,-0.02747760,0.052 39279,-0.00006837,-0.00027310,-0.00004716,-0.00004833,0.00009597,-0.00 001995,-0.00000720,0.00039685,0.00017179,0.00000734,-0.00000460,0.0000 1729,0.00097359,-0.00022183,-0.00040610,-0.00004059,0.00009232,0.00004 503,-0.00267644,0.00135920,-0.00077676,0.01187824,0.00682013,-0.012577 16,0.00049208,-0.00052267,-0.00018118,-0.00002142,0.00041794,-0.000335 47,0.01641688,-0.00224091,-0.04892219,0.01695688,0.00235407,-0.0248373 1,-0.00275835,0.00065980,-0.00419495,-0.00012974,-0.00102413,-0.001314 68,-0.00045154,0.00053069,-0.00007256,-0.00004351,-0.00002469,-0.00005 101,-0.00004211,0.00008325,0.00002233,0.00003030,-0.00004215,0.0002446 8,-0.00001020,-0.00016355,-0.00000658,0.00017616,-0.00017880,0.0001847 0,-0.00030598,0.00004475,0.00024378,-0.00112483,-0.00413499,-0.0026019 5,-0.00010979,0.00040671,0.00118701,-0.00163485,0.00077657,-0.00228473 ,0.00004457,-0.00000225,-0.00036297,-0.00024034,0.00031531,-0.00072233 ,0.00032858,0.00039762,0.00010657,-0.00004300,-0.00000956,0.00002069,0 .00000359,-0.00000792,0.00000184,-0.00000252,0.00002868,-0.00002691,0. 00001286,0.00001185,0.00000477,-0.00001208,-0.00000841,-0.00004409,-0. 00001938,0.00002732,-0.00000621,0.00000869,-0.00001037,0.00000295,0.00 001023,0.00000121,0.00001074,0.00003641,0.00002622,0.00001896,-0.00001 608,0.00002276,-0.00001726,-0.00000949,-0.00000391,0.00000317,0.000015 55,-0.00000434,-0.00006925,-0.00003236,0.00001546,0.00002465,-0.000013 51,-0.00000843,0.00000056,-0.00000648,0.00001458,-0.00002835,0.0122296 2,-0.00025163,-0.00054874,0.02872707,-0.03279840,0.19210934,-0.0000319 7,-0.00003226,-0.00002220,-0.00008870,-0.00002426,0.00002050,0.0000316 4,0.00001235,0.00005449,0.00000597,0.00000605,-0.00000712,0.00044936,0 .00015836,-0.00010283,0.00012559,0.00002923,-0.00015642,-0.00106735,-0 .00093569,0.00012768,-0.00534209,-0.00142509,-0.00096697,-0.00049153,0 .00006407,0.00062082,0.00026839,0.00143607,-0.00034323,0.00050168,0.01 459146,-0.01353521,-0.00062738,0.00048232,0.00047150,0.00003167,0.0000 6325,-0.00019126,0.00013145,-0.00004148,-0.00003032,0.00012516,-0.0000 8777,-0.00028581,0.00002018,0.00002690,-0.00002784,0.00000002,-0.00006 493,0.00001606,0.00030096,0.00008247,0.00063937,-0.00006433,-0.0001244 7,-0.00017188,0.00001368,0.00028719,-0.00000076,-0.00031227,-0.0001263 1,-0.00038291,0.00014073,0.00015644,0.00008039,0.00004895,0.00013456,- 0.00016998,0.00022894,0.00001386,0.00002998,-0.00008532,-0.00000113,-0 .00012397,-0.00008364,-0.00007831,-0.00000395,-0.00011650,-0.00004312, -0.00008638,0.00000992,-0.00000885,0.00002222,0.00000192,-0.00000174,- 0.00000427,-0.00000454,0.00000108,-0.00000145,0.00000697,0.00001027,-0 .00000160,-0.00001247,-0.00001362,0.00001137,0.00000097,0.00000888,-0. 00000820,0.00000946,-0.00001554,-0.00000267,0.00000740,0.00001002,0.00 000117,0.00001391,-0.00000112,-0.00001679,0.00000031,-0.00000597,0.000 02331,-0.00001397,0.00000486,-0.00002369,0.00000801,0.00001306,-0.0000 1655,-0.00001956,0.00000804,0.00000614,0.00000006,-0.00000071,0.000021 99,0.00001283,0.00000737,-0.00001317,-0.04961783,-0.03012207,0.0271167 9,-0.02913645,0.01375819,-0.00632887,0.51195264,-0.00007116,-0.0000529 4,0.00000120,-0.00002295,0.00001058,-0.00001131,0.00003835,-0.00002762 ,-0.00002861,0.00000294,0.00000763,0.00000385,0.00014664,0.00027941,0. 00036503,0.00001479,0.00003132,-0.00001248,-0.00057590,-0.00025742,-0. 00062282,0.00040878,0.00012487,0.00025603,0.00005672,-0.00007004,0.000 11442,-0.00000449,0.00005686,0.00008752,0.00779757,-0.00106229,0.00336 236,-0.00142275,0.00076593,-0.00008128,0.00008279,-0.00006270,0.000043 49,-0.00010088,-0.00019699,-0.00013258,-0.00003661,0.00002569,-0.00004 178,-0.00000050,0.00000395,-0.00000819,-0.00002947,0.00008499,-0.00003 553,0.00065294,0.00003104,0.00037933,0.00000879,0.00018476,0.00055058, -0.00017716,0.00012323,-0.00008543,-0.00001429,-0.00001807,-0.00003400 ,0.00018583,-0.00033214,0.00046355,-0.00028922,-0.00012456,-0.00068514 ,0.00000085,-0.00000750,0.00005448,-0.00001847,0.00002173,-0.00000788, -0.00011905,0.00001538,-0.00002389,-0.00011859,-0.00001734,-0.00005013 ,0.00002290,-0.00000809,0.00000569,-0.00000008,0.00000009,0.00000093,- 0.00000467,-0.00000304,0.00000401,0.00000152,0.00000122,-0.00000052,-0 .00000534,0.00000295,-0.00000055,-0.00000109,0.00000260,-0.00000496,0. 00000486,-0.00000125,-0.00000158,0.00000066,-0.00000181,0.00000129,0.0 0003217,-0.00002856,-0.00001320,-0.00000289,0.00000325,0.00000195,0.00 000135,-0.00000091,0.00000097,-0.00000113,0.00000705,-0.00000289,-0.00 000356,0.00002543,0.00000252,-0.00000042,-0.00000127,0.00000564,0.0000 0045,0.00000345,-0.00000425,-0.01598461,-0.07768844,0.04289217,0.00629 975,-0.00395983,0.00462117,0.00045488,0.49103575,-0.00009369,-0.000000 44,0.00002094,-0.00002647,-0.00004508,0.00001972,0.00008275,-0.0002112 6,0.00008890,-0.00000647,-0.00000256,-0.00000794,0.00046486,0.00055353 ,0.00036015,-0.00001230,-0.00000359,-0.00005261,-0.00045280,-0.0013594 2,0.00028798,-0.00075616,-0.00168062,-0.00100189,-0.00016176,-0.000037 97,0.00030868,0.00010993,0.00039718,0.00012209,-0.00637396,0.01077322, -0.00886651,0.00106196,0.00012004,-0.00053909,-0.00063216,0.00002402,0 .00015323,-0.00016240,0.00009743,0.00066120,0.00015639,-0.00001789,-0. 00017244,0.00002055,0.00001250,0.00000785,-0.00001897,-0.00007245,-0.0 0002102,0.00090528,0.00072986,0.00018099,0.00008306,0.00007869,0.00007 339,-0.00025895,-0.00016652,0.00001484,-0.00009747,-0.00003388,0.00001 845,-0.00040508,0.00002314,-0.00011094,-0.00030422,-0.00029140,-0.0004 3838,0.00045948,-0.00002740,-0.00034791,0.00011089,0.00000226,-0.00034 472,0.00003001,0.00006413,-0.00000963,0.00022968,0.00000421,0.00000532 ,0.00005061,-0.00002183,0.00002016,0.00000002,0.00000482,-0.00000580,- 0.00000333,-0.00001981,0.00001909,0.00000015,0.00000364,-0.00000401,-0 .00000928,-0.00000642,0.00002700,0.00001083,-0.00000582,-0.00000127,0. 00000182,-0.00000715,-0.00000350,0.00000304,0.00000925,-0.00000342,0.0 0004901,-0.00001594,-0.00003127,0.00000904,-0.00001438,0.00000304,0.00 000241,0.00000779,-0.00000620,-0.00000509,0.00001360,0.00001169,-0.000 00630,-0.00000016,-0.00002410,0.00000461,0.00000403,0.00001559,0.00001 471,-0.00000177,0.00000728,0.00346854,0.03969405,-0.07506874,-0.014823 83,0.00994610,0.00066248,0.09897492,0.07954700,0.41687487,0.00004020,0 .00012674,0.00002877,0.00005769,-0.00004247,0.00001534,0.00001637,-0.0 0017895,-0.00006460,-0.00000268,-0.00000026,-0.00000419,-0.00050783,0. 00003457,0.00021121,-0.00004948,-0.00003705,0.00003841,0.00070594,-0.0 0081392,0.00048031,-0.00304545,-0.00053243,0.00123589,0.00001996,0.000 08746,-0.00019370,-0.00015167,0.00033577,-0.00029546,0.01593743,-0.002 01454,-0.00032357,-0.00205898,-0.00099573,0.00104879,-0.00033502,-0.00 000920,0.00032389,-0.00041661,-0.00006108,-0.00012373,0.00004605,-0.00 002256,0.00010542,0.00001132,0.00000220,0.00003547,0.00002632,-0.00000 899,-0.00001988,-0.00005869,-0.00002234,-0.00010298,-0.00004156,0.0000 5602,0.00002312,-0.00014027,0.00014100,0.00009581,-0.00001055,0.000005 58,0.00004130,-0.00023493,0.00077494,0.00042900,0.00010297,0.00028684, -0.00003800,0.00009889,-0.00003814,-0.00045248,0.00017584,0.00001900,- 0.00003546,0.00001413,0.00002395,-0.00001347,0.00004974,-0.00002193,0. 00005779,0.00001977,0.00000550,-0.00001160,-0.00000261,0.00000423,0.00 000096,0.00000107,-0.00001391,0.00001278,-0.00000718,-0.00000791,-0.00 000224,0.00000982,0.00000819,0.00001718,0.00000830,-0.00001488,0.00000 586,-0.00000890,0.00000706,0.00000027,-0.00000630,-0.00000271,-0.00000 538,-0.00001124,-0.00001259,-0.00000547,0.00000482,-0.00000542,-0.0000 0790,0.00000928,0.00000145,0.00000827,-0.00001052,-0.00000002,0.000033 07,0.00001753,-0.00000898,-0.00001169,0.00000690,0.00000350,-0.0000035 6,-0.00000034,-0.00000818,0.00001608,-0.01300400,-0.00480089,0.0145530 1,-0.08822374,0.01639069,-0.04415854,-0.13694432,0.03610745,0.04462094 ,0.39187106,-0.00000301,0.00012847,0.00003421,0.00004225,-0.00005916,0 .00002628,0.00002601,-0.00023173,-0.00009459,-0.00000919,-0.00000039,- 0.00000774,-0.00023451,0.00015553,0.00015760,-0.00005680,-0.00002777,0 .00004595,0.00032149,-0.00093096,0.00050140,-0.00258727,0.00015899,0.0 0181579,0.00008034,-0.00011620,-0.00015019,-0.00019942,-0.00023979,-0. 00033818,-0.00490277,-0.00757895,0.00493236,0.00113273,-0.00003244,-0. 00090059,-0.00021512,0.00003840,-0.00036524,-0.00005466,0.00028703,0.0 0030321,0.00004517,0.00018351,0.00009103,0.00002318,0.00000745,0.00003 609,0.00005527,-0.00007281,0.00000801,0.00016591,0.00015119,0.00013203 ,-0.00008934,-0.00008921,-0.00012743,-0.00000237,0.00024234,0.00022525 ,0.00022692,0.00004302,-0.00005081,0.00052253,-0.00022188,-0.00059593, 0.00005315,0.00013451,-0.00000726,0.00040746,-0.00030707,-0.00005543,0 .00007158,0.00013146,-0.00024822,0.00021602,0.00037056,0.00012461,0.00 014449,0.00010325,-0.00014145,0.00004656,0.00000091,-0.00000299,-0.000 00357,0.00000566,-0.00000065,-0.00000191,-0.00002316,0.00002218,-0.000 00724,-0.00000634,-0.00000409,0.00001280,0.00000854,0.00002939,0.00001 186,-0.00002035,0.00000646,-0.00000962,0.00000881,-0.00000219,-0.00000 719,-0.00000054,-0.00000526,0.00001338,-0.00000684,-0.00001110,-0.0000 0322,0.00000404,-0.00001045,0.00001299,0.00000484,0.00001589,-0.000011 81,0.00000640,0.00004062,0.00001321,-0.00001091,-0.00001489,0.00001250 ,0.00000634,0.00000825,0.00000653,-0.00000642,0.00001975,-0.01005617,0 .00193992,0.01844401,0.00638438,-0.02687555,0.00896987,0.03492647,-0.0 9473490,-0.03051118,0.08966006,0.54353380,0.00000241,-0.00003694,-0.00 000154,0.00002518,0.00004522,-0.00003044,-0.00004254,0.00008880,0.0000 0501,-0.00000107,-0.00000573,0.00000810,0.00002915,-0.00000459,-0.0001 2488,0.00000241,-0.00001051,0.00006317,-0.00030661,0.00076502,-0.00013 883,0.00182176,-0.00056502,-0.00151432,0.00012402,0.00005167,-0.000365 55,0.00008505,0.00003734,-0.00005690,-0.00307151,0.00540545,-0.0130016 1,0.00061225,0.00080208,-0.00092587,0.00053557,0.00004135,0.00030537,0 .00011575,-0.00017796,0.00028016,-0.00015441,0.00002284,0.00018451,-0. 00001524,-0.00001832,0.00000819,-0.00000914,0.00006036,-0.00000609,-0. 00016458,-0.00009905,-0.00005652,-0.00006357,-0.00000106,0.00019018,0. 00014417,0.00027110,0.00010501,0.00008510,-0.00000111,-0.00021640,0.00 008846,-0.00035651,0.00008705,-0.00000794,-0.00020343,-0.00000054,-0.0 0086050,0.00001941,-0.00023208,-0.00002135,-0.00000735,0.00043124,-0.0 0008150,-0.00002485,0.00000967,-0.00003719,0.00005211,0.00007780,-0.00 001289,0.00000515,-0.00000815,-0.00000145,0.00000025,0.00000424,0.0000 0191,0.00000319,-0.00000313,-0.00000264,-0.00000596,0.00000089,0.00001 584,0.00001260,-0.00001998,-0.00000521,-0.00000295,0.00000633,-0.00000 739,0.00001149,0.00000282,-0.00000623,-0.00000990,0.00000171,0.0000018 9,0.00001048,0.00000888,-0.00001091,0.00001680,-0.00000784,0.00000427, -0.00000615,0.00000966,-0.00000412,-0.00001136,0.00000101,0.00001059,- 0.00000035,0.00000275,-0.00000061,-0.00000114,-0.00001612,-0.00001197, -0.00000285,0.00000503,0.01429526,0.00676869,-0.02405026,-0.02857415,0 .00799878,-0.07204299,0.05081012,-0.03977446,-0.09713441,-0.06559970,0 .02075734,0.47051840,-0.00001788,0.00001820,0.00001261,0.00001441,-0.0 0000909,-0.00000342,0.00000749,-0.00005538,-0.00002913,-0.00000360,-0. 00000026,-0.00000122,0.00002482,0.00009831,0.00006869,-0.00001425,-0.0 0000670,0.00002375,-0.00010871,-0.00016023,-0.00002956,-0.00002308,0.0 0010492,-0.00009128,0.00001322,0.00000878,-0.00008581,-0.00002679,-0.0 0004014,0.00002302,-0.00029800,0.00121274,0.00020032,0.00069808,0.0000 5751,-0.00024485,-0.00003150,0.00003096,0.00003888,-0.00008252,-0.0000 0623,0.00023569,0.00000372,-0.00000688,0.00004762,0.00000366,-0.000002 14,0.00001203,0.00000914,-0.00001297,-0.00000004,0.00014207,0.00007669 ,0.00008120,0.00000915,0.00000095,0.00001019,-0.00002082,-0.00002704,- 0.00001795,0.00001047,0.00000748,0.00002956,-0.00009482,0.00000257,-0. 00000540,0.00002334,-0.00008920,-0.00048722,-0.00000336,-0.00000253,-0 .00003198,0.00003355,-0.00001431,-0.00000565,0.00001187,0.00001065,-0. 00000296,0.00010278,0.00001231,0.00004784,0.00001624,-0.00000280,-0.00 000097,-0.00000127,0.00000239,0.00000019,-0.00000057,-0.00000781,0.000 00759,-0.00000239,-0.00000251,-0.00000123,0.00000324,0.00000297,0.0000 0672,0.00000366,-0.00000599,0.00000284,-0.00000377,0.00000293,-0.00000 009,-0.00000198,-0.00000021,-0.00000171,0.00001103,-0.00000014,-0.0000 0342,0.00000177,-0.00000220,-0.00000297,0.00000517,-0.00000101,0.00000 496,-0.00000483,-0.00000091,0.00001151,0.00000754,-0.00000196,-0.00000 788,0.00000370,0.00000179,-0.00000160,0.00000030,-0.00000365,0.0000075 1,-0.00103129,-0.00645848,0.00010723,0.00103785,-0.00014760,0.00103656 ,-0.06327360,-0.05198596,-0.02634250,0.00478395,0.02473156,0.01148435, 0.06512863,-0.00003505,0.00001483,0.00001253,0.00000600,-0.00001722,0. 00000342,0.00002014,-0.00007833,-0.00002953,-0.00000478,-0.00000070,-0 .00000296,0.00010861,0.00017071,0.00010641,-0.00002039,0.00000259,0.00 001541,-0.00020602,-0.00031449,-0.00008062,-0.00004182,0.00002495,0.00 013504,0.00003448,-0.00007863,-0.00006256,-0.00001250,-0.00003710,0.00 005440,-0.00086929,-0.00010317,-0.00052793,0.00077396,-0.00040171,-0.0 0000246,-0.00003843,-0.00005319,-0.00005065,0.00007009,0.00015062,0.00 015192,-0.00001772,0.00008344,0.00000794,0.00000757,0.00000134,0.00001 129,0.00000805,-0.00002315,0.00000003,0.00028096,0.00014125,0.00017607 ,0.00000170,0.00000025,0.00002010,-0.00002204,0.00007103,-0.00001022,0 .00001821,0.00001809,0.00001831,-0.00013656,0.00021968,-0.00014069,0.0 0009579,0.00048933,0.00029364,-0.00000880,0.00000821,0.00001725,-0.000 01012,0.00003507,0.00000945,-0.00000387,0.00000449,0.00000726,0.000038 79,0.00000816,0.00000475,0.00002512,-0.00000541,0.00000288,-0.00000170 ,0.00000276,-0.00000038,-0.00000153,-0.00001051,0.00001030,-0.00000157 ,-0.00000089,-0.00000181,0.00000203,0.00000195,0.00001079,0.00000486,- 0.00000653,0.00000231,-0.00000339,0.00000126,-0.00000127,-0.00000088,0 .00000204,-0.00000174,0.00001834,-0.00000352,-0.00000717,-0.00000091,0 .00000047,-0.00000421,0.00000578,0.00000152,0.00000584,-0.00000458,0.0 0000276,0.00001239,0.00000307,-0.00000087,-0.00000880,0.00000485,0.000 00292,0.00000392,0.00000329,-0.00000250,0.00000752,-0.00530729,-0.0141 0134,0.00373429,0.00021047,0.00018898,0.00009861,-0.04894265,-0.264923 48,-0.10035539,-0.00238225,-0.00871144,-0.00523655,0.05349028,0.282116 73,0.00004653,-0.00000934,-0.00001292,-0.00000142,0.00001895,-0.000005 26,-0.00002542,0.00009504,0.00000875,0.00000456,0.00000025,0.00000295, -0.00016460,-0.00024451,-0.00011878,0.00002081,-0.00000295,-0.00000655 ,0.00019079,0.00042204,-0.00000414,0.00004671,0.00001124,-0.00010373,- 0.00001908,0.00007464,0.00000287,0.00002175,-0.00000547,-0.00006529,0. 00070449,-0.00023647,0.00059140,0.00002985,0.00064239,-0.00016588,0.00 014105,0.00007256,0.00005056,-0.00006083,-0.00041299,0.00005714,-0.000 00988,-0.00007489,0.00000786,-0.00000860,-0.00000293,-0.00000982,-0.00 000773,0.00002738,0.00000076,-0.00034589,-0.00026388,-0.00011679,0.000 00833,-0.00001709,-0.00003619,0.00007038,-0.00008520,0.00005257,-0.000 01784,-0.00001601,-0.00000926,0.00001154,0.00005353,0.00013077,-0.0003 6993,-0.00044149,-0.00088263,-0.00003103,-0.00001370,0.00003180,0.0000 0985,-0.00005585,0.00001763,-0.00002780,-0.00002543,-0.00001588,0.0000 2255,-0.00000278,0.00003594,-0.00002896,0.00000762,-0.00000579,0.00000 128,-0.00000277,0.00000104,0.00000225,0.00001134,-0.00001120,0.0000013 1,0.00000042,0.00000204,-0.00000092,-0.00000132,-0.00001222,-0.0000050 8,0.00000602,-0.00000134,0.00000223,-0.00000044,0.00000144,0.00000077, -0.00000221,0.00000170,-0.00002387,0.00000420,0.00001106,0.00000012,0. 00000068,0.00000308,-0.00000508,-0.00000175,-0.00000411,0.00000447,-0. 00000365,-0.00001181,-0.00000192,-0.00000052,0.00000937,-0.00000491,-0 .00000248,-0.00000573,-0.00000452,0.00000180,-0.00000659,0.00721849,0. 02496055,0.00041102,-0.00026883,0.00039803,0.00055413,-0.02479415,-0.0 9298330,-0.08184012,-0.00352596,-0.01550724,-0.00819549,0.02087180,0.1 0167627,0.09574234,0.00000068,-0.00000507,-0.00000281,0.00000308,-0.00 000078,0.00000418,-0.00000002,0.00001122,0.00000682,0.00000039,0.00000 031,0.00000006,0.00000663,-0.00001134,-0.00001710,-0.00001981,-0.00000 536,0.00000199,0.00002896,0.00013897,-0.00007842,0.00087225,0.00015409 ,0.00014997,0.00006245,-0.00002857,0.00000209,-0.00002943,-0.00024327, 0.00008117,-0.00145861,-0.00194710,0.00287843,0.00036603,-0.00008032,- 0.00017528,-0.00023570,0.00000171,0.00005296,-0.00002988,0.00015900,0. 00004655,0.00000010,0.00001863,-0.00001348,-0.00000232,-0.00000072,-0. 00000144,-0.00000324,-0.00000027,0.00000116,-0.00002698,-0.00000648,-0 .00003768,0.00001414,0.00000720,-0.00000876,-0.00002258,-0.00009158,0. 00000288,0.00004081,0.00001377,0.00009270,0.00001802,-0.00009343,-0.00 008583,-0.00003291,0.00006585,0.00002118,0.00013963,-0.00000998,-0.000 09283,0.00002805,0.00001185,-0.00009085,0.00003246,0.00002441,0.000017 87,0.00004475,-0.00000069,-0.00000650,-0.00000244,-0.00000042,0.000000 27,0.00000051,-0.00000054,-0.00000041,-0.00000003,0.00000159,-0.000001 42,0.00000060,0.00000084,0.00000042,-0.00000246,-0.00000174,-0.0000003 6,-0.00000052,0.00000159,-0.00000106,0.00000159,-0.00000096,-0.0000000 9,0.00000094,0.00000051,0.00000038,-0.00000123,-0.00000013,0.00000103, 0.00000124,-0.00000130,-0.00000069,-0.00000059,0.00000160,-0.00000075, 0.00000131,0.00000028,-0.00000279,-0.00000160,0.00000008,0.00000070,-0 .00000101,-0.00000038,0.00000079,0.00000039,0.00000086,-0.00000185,0.0 0693188,-0.00036283,0.00413961,-0.00291822,0.00201868,0.00146420,-0.22 426279,0.01216915,-0.13003797,-0.01832648,0.00188984,-0.01384643,-0.00 415029,0.00082901,-0.00288280,0.24160370,0.00000116,0.00001866,0.00001 122,0.00002511,-0.00000059,-0.00000408,-0.00000502,-0.00003101,-0.0000 2938,-0.00000303,-0.00000157,0.00000057,-0.00008822,-0.00000329,0.0000 2881,-0.00003498,-0.00000815,0.00004364,0.00019682,0.00004133,-0.00002 244,0.00098503,0.00040412,0.00049541,0.00011593,-0.00001552,-0.0001829 4,-0.00008177,-0.00035448,0.00010567,-0.00018637,-0.00271203,0.0020081 9,0.00036231,-0.00037858,0.00002611,-0.00001104,-0.00002615,-0.0000120 8,-0.00001547,0.00013356,0.00009606,-0.00004046,0.00003248,0.00007998, -0.00000194,-0.00000602,0.00001110,0.00001159,-0.00000148,0.00000054,- 0.00002167,0.00001220,-0.00006293,-0.00000379,0.00001931,-0.00001247,0 .00002238,-0.00003851,-0.00001343,0.00006596,0.00004577,0.00010183,-0. 00003685,0.00008303,-0.00005316,-0.00001916,0.00024900,0.00014795,-0.0 0006731,-0.00000287,0.00003027,0.00000884,0.00002334,0.00003664,0.0000 2306,0.00000992,0.00000021,0.00004599,0.00000938,0.00002286,0.00000598 ,0.00000144,-0.00000484,-0.00000085,0.00000142,0.00000092,0.00000024,- 0.00000395,0.00000383,-0.00000283,-0.00000388,-0.00000036,0.00000519,0 .00000444,0.00000207,0.00000139,-0.00000498,0.00000287,-0.00000382,0.0 0000478,0.00000053,-0.00000287,-0.00000280,-0.00000122,0.00000113,0.00 000335,0.00000217,0.00000002,0.00000113,-0.00000655,0.00000492,-0.0000 0077,0.00000710,-0.00000381,-0.00000328,0.00000959,0.00000665,-0.00000 349,-0.00000313,0.00000165,0.00000090,-0.00000488,-0.00000227,-0.00000 282,0.00000621,0.01280313,-0.00238389,0.00918482,0.00173728,-0.0002276 1,0.00097563,0.01319761,-0.04678335,0.00683193,0.00834299,-0.00149841, 0.00612567,-0.02279192,0.00395470,-0.01680366,-0.01434855,0.04928601,0 .00000600,-0.00001612,-0.00001034,-0.00002255,0.00000501,0.00000184,0. 00000156,0.00003459,0.00002657,0.00000363,0.00000036,0.00000004,0.0000 4476,-0.00001666,-0.00002412,0.00003896,0.00001140,-0.00003308,-0.0001 6303,-0.00005795,0.00005959,-0.00110417,-0.00050973,-0.00033780,-0.000 09604,0.00000881,0.00010870,0.00011124,0.00039531,-0.00004103,0.002727 01,0.00274534,-0.00338593,-0.00010746,0.00013782,0.00028038,0.00022616 ,0.00000557,-0.00006231,0.00002261,-0.00013476,0.00003685,-0.00001397, -0.00000460,-0.00006474,0.00000066,0.00000472,-0.00001065,-0.00001044, 0.00000920,-0.00000310,-0.00001935,-0.00004320,0.00006609,-0.00001157, -0.00002565,0.00003478,-0.00000370,0.00012333,-0.00001503,-0.00007794, -0.00004242,-0.00014663,-0.00005745,0.00012719,0.00007236,0.00006041,0 .00004382,0.00013110,-0.00010669,0.00001603,0.00010546,-0.00005161,-0. 00000315,0.00007468,-0.00005995,-0.00002682,-0.00002354,-0.00004488,-0 .00000479,-0.00001020,-0.00000922,0.00000030,0.00000346,0.00000089,-0. 00000174,-0.00000065,0.00000005,0.00000489,-0.00000484,0.00000227,0.00 000300,0.00000062,-0.00000297,-0.00000267,-0.00000426,-0.00000229,0.00 000462,-0.00000245,0.00000337,-0.00000307,-0.00000031,0.00000167,0.000 00096,0.00000141,-0.00000459,-0.00000387,-0.00000157,-0.00000196,0.000 00196,0.00000537,-0.00000467,-0.00000041,-0.00000592,0.00000379,0.0000 0289,-0.00000981,-0.00000636,0.00000301,0.00000487,-0.00000184,-0.0000 0123,0.00000332,0.00000075,0.00000306,-0.00000622,-0.01437004,0.002524 37,-0.01122373,0.00358268,-0.00123626,0.00032522,-0.13276272,0.0059075 5,-0.13813320,0.01398764,-0.00200270,0.01074692,-0.00887763,0.00087422 ,-0.00574847,0.13818573,-0.00944269,0.14633838,-0.00002926,-0.00004994 ,-0.00000775,-0.00001606,0.00001233,-0.00000519,0.00000190,0.00005369, 0.00002482,-0.00000112,-0.00000043,0.00000014,0.00027813,0.00003797,-0 .00010115,0.00000455,0.00000255,-0.00001415,-0.00040183,0.00025041,-0. 00021642,0.00138458,0.00011817,-0.00081066,-0.00000617,-0.00000964,0.0 0007430,0.00006215,-0.00007968,0.00011712,-0.00441970,0.00287772,-0.00 146419,0.00052637,0.00017691,-0.00018374,-0.00005916,0.00000883,0.0001 0159,0.00006584,0.00005838,0.00006565,0.00000516,-0.00000663,-0.000043 72,-0.00000336,-0.00000251,-0.00000894,-0.00000128,-0.00001828,0.00001 385,0.00007863,0.00007197,0.00009343,0.00000974,-0.00003557,-0.0000833 0,0.00004518,-0.00007737,-0.00004896,-0.00000472,0.00000045,0.00000879 ,-0.00003755,-0.00020038,-0.00014976,-0.00005054,-0.00008260,0.0000356 2,0.00000759,0.00001067,-0.00003965,-0.00001060,-0.00001839,-0.0000280 3,0.00000986,-0.00000188,-0.00000204,0.00001952,0.00000254,-0.00000379 ,-0.00000021,-0.00000432,0.00000630,0.00000087,-0.00000048,-0.00000107 ,-0.00000063,0.00000197,-0.00000166,0.00000197,0.00000230,0.00000013,- 0.00000306,-0.00000331,-0.00000300,-0.00000132,0.00000368,-0.00000089, 0.00000187,-0.00000265,0.00000021,0.00000199,0.00000173,0.00000109,0.0 0001154,0.00001245,-0.00000084,0.00000046,-0.00000059,0.00000209,-0.00 000261,0.00000080,-0.00000382,0.00000279,-0.00000109,-0.00001055,-0.00 000487,0.00000027,0.00000113,-0.00000169,-0.00000084,0.00000092,0.0000 0106,0.00000146,-0.00000316,-0.00351399,0.00097864,0.00393360,0.005222 72,0.01007798,-0.01562189,-0.00878107,-0.01735927,0.01488700,-0.085692 83,-0.07430464,0.06721093,0.00080248,0.00024606,-0.00042786,0.00027937 ,-0.00010325,-0.00060353,0.09630466,0.00001064,0.00000948,-0.00000263, 0.00000477,0.00000111,-0.00000135,-0.00001602,0.00000911,-0.00001028,0 .00000085,0.00000020,0.00000013,-0.00006505,-0.00002781,-0.00001742,0. 00000169,0.00000011,0.00000854,0.00010224,0.00013384,-0.00000726,-0.00 018187,-0.00000485,0.00018857,0.00000952,0.00000496,-0.00003380,-0.000 00545,0.00001465,-0.00002394,0.00124833,-0.00047691,-0.00078153,0.0000 6141,0.00005160,-0.00003902,0.00008837,0.00000271,-0.00004365,0.000003 11,-0.00001815,-0.00002425,-0.00001078,-0.00000280,0.00001882,-0.00000 036,-0.00000089,0.00000205,-0.00000301,0.00001216,-0.00000437,-0.00008 918,-0.00003665,-0.00006266,-0.00000009,-0.00000068,0.00003867,-0.0000 1409,0.00005559,-0.00000309,0.00000197,-0.00000369,-0.00001267,-0.0000 1241,0.00000033,-0.00000726,0.00000094,-0.00002703,0.00000104,-0.00004 315,0.00000263,0.00005471,-0.00000609,-0.00000081,0.00003754,-0.000012 88,-0.00001551,0.00000021,-0.00001785,0.00000088,0.00000883,-0.0000032 4,0.00000174,-0.00000303,-0.00000015,0.00000006,0.00000030,0.00000088, 0.00000047,-0.00000036,-0.00000054,-0.00000059,0.00000008,0.00000129,0 .00000075,-0.00000145,0.00000002,-0.00000069,0.00000077,-0.00000078,0. 00000122,0.00000008,-0.00000068,-0.00000063,-0.00000014,-0.00000384,-0 .00000218,0.00000104,-0.00000034,0.00000067,-0.00000092,0.00000061,-0. 00000098,0.00000148,-0.00000054,-0.00000005,0.00000139,0.00000150,0.00 000004,0.00000086,0.00000008,0.00000004,-0.00000155,-0.00000121,-0.000 00052,0.00000083,0.00155952,0.00137562,-0.00205248,0.00060168,-0.00157 159,0.00398250,0.00494046,0.00867594,-0.00884113,-0.07893041,-0.178478 56,0.11098947,-0.00038925,0.00070144,0.00006193,-0.00040472,0.00007718 ,0.00037122,0.08201858,0.18505825,-0.00000191,-0.00005486,-0.00001988, -0.00002767,0.00001905,-0.00000137,-0.00001198,0.00009698,0.00004400,0 .00000390,0.00000135,0.00000246,0.00017231,-0.00006366,-0.00009896,0.0 0002541,0.00001213,-0.00003886,-0.00023196,0.00041426,-0.00018534,0.00 079478,-0.00010245,-0.00069371,-0.00003279,-0.00000872,0.00014619,0.00 007230,0.00002930,0.00003119,-0.00121605,0.00173414,-0.00076264,0.0001 8621,0.00022668,-0.00016993,-0.00007594,0.00000684,0.00006657,0.000093 63,-0.00000032,-0.00002182,-0.00001450,-0.00000787,-0.00009013,-0.0000 0627,0.00000185,-0.00001890,-0.00001925,0.00001631,0.00000165,-0.00006 552,-0.00004740,0.00001144,0.00000803,-0.00002454,0.00002202,-0.000006 05,-0.00008613,-0.00003798,-0.00002726,-0.00002095,-0.00002114,-0.0000 6874,-0.00015636,-0.00006957,-0.00000057,-0.00005338,0.00003824,0.0000 2952,0.00002433,-0.00005304,-0.00002367,-0.00001067,-0.00004502,-0.000 04209,-0.00003422,0.00000451,-0.00003791,-0.00001650,-0.00001884,-0.00 001678,-0.00000064,0.00000481,0.00000181,-0.00000285,-0.00000038,-0.00 000014,0.00000989,-0.00000930,0.00000415,0.00000434,0.00000142,-0.0000 0625,-0.00000523,-0.00000969,-0.00000501,0.00000953,-0.00000436,0.0000 0591,-0.00000529,0.00000027,0.00000364,0.00000124,0.00000273,-0.000001 94,0.00000261,0.00000300,-0.00000143,0.00000218,0.00000574,-0.00000724 ,0.00000084,-0.00000862,0.00000637,0.00000029,-0.00001838,-0.00000962, 0.00000519,0.00000838,-0.00000463,-0.00000270,0.00000262,0.00000006,0. 00000497,-0.00001071,0.00131714,-0.00001258,-0.00179557,0.00408908,0.0 0850129,-0.01153484,0.00500912,0.00905935,-0.00837331,0.06892019,0.111 74409,-0.14415509,-0.00053171,-0.00011677,0.00020533,0.00012876,-0.000 08880,0.00015656,-0.07194336,-0.11958013,0.15548849,-0.00000215,-0.000 02018,-0.00001287,-0.00002010,0.00000030,0.00001018,0.00000603,0.00002 740,0.00003140,0.00000194,0.00000103,0.00000009,0.00007238,-0.00000250 ,-0.00003190,0.00000483,0.00000366,-0.00003563,-0.00005585,0.00004425, -0.00004380,0.00006176,-0.00010406,-0.00004373,-0.00000351,-0.00005218 ,0.00014385,0.00001244,-0.00006416,-0.00003208,-0.00167002,-0.00073967 ,0.00086461,0.00040849,0.00036076,-0.00029096,-0.00022544,0.00000722,0 .00003704,0.00003369,0.00003414,0.00010160,0.00000753,0.00005347,-0.00 008231,0.00000037,0.00000548,-0.00001126,-0.00001172,0.00000146,0.0000 0050,0.00001192,0.00001398,-0.00000335,-0.00000348,-0.00000743,-0.0000 0384,-0.00002215,-0.00004003,0.00002467,0.00003014,0.00000341,-0.00000 605,0.00007947,-0.00018444,-0.00019545,-0.00002327,-0.00010564,0.00001 076,0.00022540,-0.00008049,-0.00012472,0.00001866,0.00003742,-0.000168 59,0.00005505,0.00010707,0.00003403,0.00001277,0.00001871,-0.00008311, -0.00000549,-0.00000057,0.00000535,0.00000058,-0.00000161,-0.00000041, -0.00000057,0.00000426,-0.00000411,0.00000329,0.00000404,0.00000036,-0 .00000494,-0.00000388,-0.00000213,-0.00000187,0.00000521,-0.00000323,0 .00000365,-0.00000531,-0.00000085,0.00000347,0.00000308,0.00000137,-0. 00000039,-0.00000288,-0.00000057,-0.00000304,0.00000305,0.00000275,-0. 00000429,0.00000424,-0.00000496,0.00000421,0.00000393,-0.00000949,-0.0 0000944,0.00000351,0.00000429,-0.00000201,-0.00000051,0.00000678,0.000 00275,0.00000395,-0.00000665,0.00095426,0.00059453,-0.00082534,-0.0101 2751,-0.00717947,-0.01504209,0.00604365,0.02388271,0.01509592,-0.06473 998,-0.06839859,-0.03445338,-0.00372757,0.00175695,0.00364251,0.001006 80,-0.00012581,-0.00036331,-0.00211075,-0.01042899,-0.00643374,0.07371 362,0.00000435,-0.00000435,-0.00000118,-0.00000044,0.00000411,-0.00000 299,-0.00000423,0.00001412,0.00000044,0.00000086,-0.00000009,0.0000006 9,-0.00001217,-0.00002908,-0.00001489,0.00000652,0.00000244,-0.0000002 7,0.00002754,0.00004697,-0.00005034,0.00007947,0.00009430,-0.00001542, -0.00001398,0.00001729,-0.00000678,0.00001970,0.00004125,-0.00000660,0 .00131845,0.00070270,0.00004778,-0.00023838,-0.00017418,0.00020121,0.0 0008175,0.00000159,0.00001179,0.00003352,-0.00000724,-0.00007737,-0.00 000197,-0.00002474,0.00000602,-0.00000199,-0.00000082,-0.00000177,-0.0 0000102,0.00000362,-0.00000038,-0.00005311,-0.00002438,-0.00002562,0.0 0001215,0.00000235,-0.00001239,0.00000419,-0.00004891,-0.00009843,-0.0 0001952,-0.00000695,0.00000113,-0.00011477,0.00007272,0.00012006,0.000 02780,-0.00000457,0.00002625,-0.00007875,0.00003730,0.00003311,-0.0000 1212,-0.00002230,0.00006435,-0.00002183,-0.00005824,-0.00000156,-0.000 02880,-0.00001302,0.00002166,-0.00000419,0.00000046,-0.00000099,0.0000 0027,-0.00000048,0.00000010,0.00000013,0.00000184,-0.00000181,0.000000 15,-0.00000002,0.00000047,-0.00000027,-0.00000018,-0.00000204,-0.00000 110,0.00000111,-0.00000055,0.00000068,0.00000026,0.00000024,-0.0000001 0,-0.00000076,0.00000036,-0.00000324,0.00000071,0.00000080,0.00000078, -0.00000076,0.00000089,-0.00000052,-0.00000129,-0.00000070,0.00000064, -0.00000090,-0.00000215,0.00000016,0.00000097,0.00000126,-0.00000074,- 0.00000058,-0.00000154,-0.00000101,0.00000019,-0.00000122,-0.00055348, 0.00116442,0.00033755,0.00544532,0.00825219,0.00852912,-0.00291138,-0. 01118469,-0.00513536,-0.06143985,-0.22745090,-0.11390546,0.00237413,0. 00045665,-0.00133168,0.00016643,0.00010844,0.00015626,-0.00464104,-0.0 1553186,-0.01143212,0.06055089,0.24356934,-0.00000076,-0.00000892,-0.0 0000805,-0.00001317,-0.00000404,0.00000904,0.00000457,0.00001556,0.000 02261,0.00000081,0.00000069,-0.00000068,0.00004954,0.00000100,-0.00002 005,-0.00000198,0.00000038,-0.00002364,-0.00006700,0.00001778,0.000017 76,0.00004078,-0.00019958,0.00001954,0.00000770,-0.00004249,0.00009853 ,-0.00000487,-0.00003721,0.00001028,-0.00159435,-0.00088907,-0.0002384 6,0.00044909,0.00014238,-0.00038097,-0.00021337,-0.00000645,0.00003809 ,0.00001616,0.00008263,0.00012522,0.00000200,0.00005110,-0.00006004,0. 00000165,0.00000422,-0.00000655,-0.00001049,0.00000085,-0.00000066,0.0 0002808,0.00000795,0.00000274,0.00000147,-0.00001237,0.00000653,-0.000 04497,0.00000884,0.00005057,0.00002336,0.00000174,0.00000039,0.0000592 3,-0.00013768,-0.00022758,-0.00003068,0.00004909,0.00002975,0.00017839 ,-0.00004941,-0.00012669,0.00002080,0.00003789,-0.00014334,0.00003287, 0.00007995,0.00003722,0.00002902,0.00000728,-0.00004944,-0.00000259,-0 .00000082,0.00000359,0.00000015,-0.00000088,-0.00000048,0.00000001,0.0 0000200,-0.00000187,0.00000230,0.00000342,0.00000008,-0.00000394,-0.00 000360,-0.00000035,-0.00000028,0.00000306,-0.00000150,0.00000207,-0.00 000413,-0.00000082,0.00000283,0.00000354,0.00000077,-0.00000067,-0.000 00451,0.00000039,-0.00000206,0.00000161,0.00000130,-0.00000257,0.00000 411,-0.00000338,0.00000273,0.00000334,-0.00000525,-0.00000647,0.000001 16,0.00000169,-0.00000078,0.00000024,0.00000563,0.00000261,0.00000233, -0.00000375,-0.00004611,-0.00010906,0.00012962,-0.01021179,-0.00626294 ,-0.01144115,-0.00354605,-0.01309093,-0.00728326,-0.03136139,-0.117547 03,-0.12109533,0.00243896,-0.00084398,-0.00053888,0.00017016,0.0003724 6,0.00065831,0.00528501,0.01576493,0.01205184,0.03831524,0.12257698,0. 12835645,0.00007369,-0.00026621,0.00014469,-0.00001857,0.00010167,-0.0 0002899,0.00013890,-0.00022265,0.00015602,-0.00001055,-0.00001156,0.00 001041,-0.00140966,0.00022499,0.00068513,0.00033693,-0.00013525,0.0000 7338,0.00002564,-0.00002583,-0.00014756,0.00110858,0.00073944,0.000091 18,0.00058168,-0.00083320,-0.00011132,0.00828714,0.01640549,-0.0031993 6,0.00019480,-0.00016427,-0.00000216,0.00024379,-0.00008661,0.00010165 ,-0.00171707,0.00214940,0.00147683,0.00064576,0.00090215,-0.00004900,- 0.00012358,-0.00001721,-0.00025791,-0.00003831,-0.00002892,-0.00004215 ,-0.00166045,-0.00044424,0.00037976,0.00003589,0.00001325,0.00000662,0 .00004511,-0.00009621,0.00001179,-0.00017132,0.00022717,-0.00049606,-0 .10730371,-0.11245759,0.01077773,-0.00000631,-0.00000231,0.00000600,-0 .00000124,-0.00001394,-0.00002761,-0.00020291,0.00011405,-0.00016155,0 .00020908,0.00029128,0.00024583,-0.00010784,0.00027982,0.00003889,-0.0 0001718,0.00004023,0.00001518,-0.00012752,0.00008336,0.00004698,-0.000 02284,-0.00001806,0.00003788,0.00001471,0.00003054,-0.00003701,0.00001 337,0.00000673,-0.00000041,-0.00011952,-0.00018694,0.00024761,-0.00003 741,-0.00003985,0.00004455,0.00060472,-0.00050157,0.00044853,-0.000093 72,-0.00012841,0.00006231,-0.00003726,0.00009596,0.00003396,-0.0003412 4,-0.00007020,-0.00008010,-0.00007920,0.00008146,0.00007285,0.00001200 ,-0.00002317,-0.00006858,0.00000271,-0.00001138,-0.00000537,-0.0000142 4,-0.00001169,-0.00001668,-0.00003273,0.00000317,-0.00001908,-0.000033 56,-0.00002918,0.00000809,0.00001494,-0.00002857,0.00004667,0.00001834 ,0.00000214,0.00000081,-0.00000550,-0.00002655,-0.00000582,-0.00000297 ,-0.00000505,0.00000551,-0.00000013,-0.00000606,0.00000767,0.00000098, 0.00000084,0.00000601,-0.00000120,0.00000213,-0.00000040,0.11574464,-0 .00004099,0.00007613,-0.00004280,-0.00009943,-0.00003733,-0.00008976,- 0.00033827,0.00023150,-0.00025781,-0.00004262,0.00004328,0.00002018,-0 .00074748,-0.00069825,0.00003114,0.00034681,-0.00012935,-0.00034311,0. 00033471,-0.00015887,0.00030112,-0.00079681,0.00014065,-0.00112554,-0. 00051397,-0.00023268,0.00139555,-0.01114190,-0.01927689,0.00289272,-0. 00018280,0.00013876,0.00009266,-0.00027133,0.00017714,-0.00007321,0.00 455898,-0.00356813,-0.00194613,-0.00155337,-0.00034613,0.00010104,0.00 027993,0.00016713,-0.00041796,0.00005642,0.00003150,0.00000159,-0.0005 3834,0.00082838,0.00048981,0.00007295,0.00004598,-0.00007867,-0.000084 04,0.00004621,0.00002165,0.00049242,0.00001534,0.00076811,-0.11072033, -0.25821926,0.02193385,0.00004016,0.00001530,-0.00000176,0.00010867,0. 00001650,0.00006719,0.00034045,0.00040336,-0.00015220,-0.00014243,0.00 014248,-0.00015352,0.00021034,-0.00054050,-0.00007803,0.00011804,-0.00 026123,-0.00007235,0.00001986,0.00002866,0.00006195,-0.00003244,-0.000 00129,0.00003072,0.00000380,-0.00002967,0.00002293,0.00000397,0.000000 87,-0.00001067,-0.00032176,-0.00107752,0.00113223,-0.00001042,-0.00016 482,0.00009733,-0.00060095,-0.00073636,0.00161152,-0.00007559,-0.00008 281,-0.00003033,0.00014922,0.00000611,0.00006550,-0.00036992,0.0001079 7,-0.00026186,-0.00012959,0.00012273,0.00006927,-0.00000912,0.00002098 ,0.00002775,-0.00002611,0.00004372,0.00002287,0.00002047,0.00001185,0. 00004711,0.00001056,0.00000510,0.00002117,0.00005966,0.00000797,0.0000 6053,-0.00002697,0.00005879,-0.00001084,0.00003839,0.00000644,0.000050 82,-0.00000725,0.00002308,-0.00007012,-0.00000600,0.00000702,-0.000013 43,0.00000985,-0.00001020,-0.00000269,0.00000520,-0.00000674,0.0000083 8,0.00002748,-0.00000896,0.00002321,0.12191061,0.28331671,0.00007101,- 0.00026063,-0.00014300,-0.00012534,0.00011242,-0.00014501,0.00009972,0 .00001067,-0.00014101,-0.00000329,-0.00002144,0.00002896,0.00010891,0. 00007846,-0.00002723,0.00017244,-0.00001215,-0.00012362,0.00010008,-0. 00009644,0.00014656,-0.00028941,0.00053141,-0.00001299,-0.00051781,-0. 00080847,0.00038606,-0.00672613,-0.01142397,0.00028479,0.00002440,-0.0 0008412,-0.00025672,-0.00005675,-0.00002940,0.00004467,0.00225932,-0.0 0154036,-0.00109593,-0.00060379,-0.00044518,0.00079345,-0.00003462,0.0 0039865,0.00005368,0.00002262,0.00000211,0.00003921,0.00043253,-0.0000 2039,0.00029618,0.00001880,0.00004467,-0.00005634,0.00002159,0.0000336 1,-0.00002383,-0.00025791,0.00047035,-0.00033344,0.01157674,0.02291432 ,-0.04929008,0.00003290,0.00000761,0.00000747,0.00003904,-0.00000879,- 0.00000165,-0.00030672,-0.00011758,0.00048460,0.00025675,0.00032884,0. 00007925,0.00014447,-0.00032383,-0.00004727,-0.00005667,0.00007521,-0. 00003723,-0.00006849,0.00017665,0.00007622,-0.00005469,-0.00002530,0.0 0007407,0.00000619,-0.00001484,0.00000621,0.00000536,-0.00000962,-0.00 001243,0.00111584,0.00099642,-0.00123505,-0.00018448,-0.00021284,0.000 22306,0.00003532,0.00166834,-0.00105782,-0.00018939,-0.00018166,0.0001 6105,-0.00002205,0.00001190,-0.00000873,-0.00052647,-0.00035025,-0.001 07357,-0.00001674,0.00009415,0.00022117,-0.00001611,0.00000479,0.00003 710,-0.00001525,0.00003147,0.00001518,-0.00000058,0.00002500,0.0000133 6,-0.00002974,0.00000101,0.00002713,0.00000993,0.00000586,0.00002683,- 0.00004670,-0.00000288,-0.00003183,-0.00000657,0.00000383,-0.00004222, 0.00000393,0.00005533,0.00007250,-0.00000115,0.00000114,-0.00000117,-0 .00001299,0.00000412,0.00000900,-0.00000830,0.00000361,-0.00000763,-0. 00000227,-0.00000159,-0.00000516,-0.01475272,-0.02608934,0.05219794,-0 .00008295,0.00007173,-0.00006203,0.00022365,-0.00073021,0.00002817,-0. 00016231,0.00001729,-0.00020028,0.00005916,0.00022724,-0.00013969,-0.0 0003305,-0.00011972,-0.00005129,-0.00019905,0.00110516,0.00021170,-0.0 0004098,0.00032829,-0.00040383,-0.00068907,0.00271217,0.00118625,-0.00 062483,0.00063940,-0.00142555,-0.01450301,-0.00028424,-0.00790830,-0.0 0089611,-0.00052883,0.00032863,-0.00001007,-0.00011968,-0.00012586,0.0 0030320,-0.00127637,-0.00029492,0.00017711,0.00007472,0.00021680,0.000 19660,-0.00015530,0.00066712,0.00000881,0.00002922,0.00003454,0.000010 79,0.00017038,0.00014493,-0.00020997,-0.00008804,0.00005353,-0.0001029 9,-0.00000232,0.00006065,0.00022783,0.00032393,0.00047566,-0.25698243, 0.01131094,-0.10552818,0.00002049,-0.00003344,-0.00001446,0.00004887,0 .00009642,0.00004650,0.00003873,0.00016168,-0.00001586,0.00063776,0.00 043994,0.00015904,0.00001036,0.00003094,0.00001335,0.00001161,0.000021 64,0.00001155,0.00007842,0.00000989,0.00005118,-0.00000484,-0.00000129 ,-0.00000598,-0.00000691,-0.00002850,0.00002530,0.00001164,0.00002050, -0.00001362,0.00008579,-0.00003856,0.00015759,-0.00001117,-0.00004491, 0.00003563,-0.00017888,-0.00000405,-0.00016461,0.00003467,0.00005559,- 0.00003226,0.00004996,-0.00000993,-0.00002019,0.00049713,-0.00101666,0 .00045829,0.00007052,-0.00014344,-0.00005545,0.00000515,0.00000710,0.0 0004965,0.00002745,-0.00000547,0.00000246,-0.00000305,0.00001040,0.000 01856,0.00010375,-0.00004770,-0.00002628,0.00005626,0.00023721,-0.0001 6391,-0.00002967,-0.00000797,0.00001403,-0.00016138,-0.00002739,-0.000 01295,0.00005192,0.00006348,0.00000857,0.00001913,0.00001659,-0.000011 19,0.00001833,0.00004403,-0.00004715,-0.00001301,0.00000238,-0.0000335 7,-0.00001363,-0.00000503,-0.00000651,-0.01191435,0.00165245,-0.006703 92,0.27804917,-0.00006613,-0.00002216,-0.00004186,-0.00000879,0.000027 50,-0.00004102,-0.00012337,0.00017105,0.00002104,0.00001722,0.00000659 ,0.00000703,-0.00005665,-0.00053146,-0.00014179,-0.00016009,0.00008030 ,0.00004191,0.00038092,-0.00033603,0.00067626,0.00229590,-0.00288161,- 0.00227144,0.00002381,0.00040426,0.00038844,0.02005680,-0.00128269,0.0 1225593,0.00076386,0.00045023,0.00007688,0.00002918,0.00015146,0.00008 841,0.00106516,0.00057442,0.00054955,-0.00010671,0.00015129,-0.0000355 2,-0.00009980,-0.00009317,-0.00006690,0.00001327,0.00001231,-0.0000006 2,-0.00004718,0.00029287,0.00018059,0.00023687,0.00010968,-0.00009911, 0.00001756,0.00004849,-0.00005255,0.00006839,-0.00013714,0.00000809,0. 01033717,-0.05042344,0.00491603,-0.00003429,0.00002169,0.00000748,-0.0 0005577,-0.00003049,-0.00000790,-0.00015110,0.00003903,0.00014526,-0.0 0008548,-0.00080348,-0.00047665,-0.00002196,0.00003360,-0.00000689,-0. 00003045,0.00004058,0.00000536,0.00002158,0.00000165,0.00000496,-0.000 00075,-0.00000210,-0.00000102,0.00000072,-0.00000764,0.00000784,0.0000 0094,0.00000142,-0.00000139,0.00007273,-0.00006411,0.00010591,-0.00001 672,-0.00002218,0.00003907,-0.00011142,0.00010844,-0.00024836,0.000038 07,0.00004280,-0.00003904,0.00007063,-0.00001807,-0.00001438,-0.000269 24,0.00028144,0.00058416,0.00001360,-0.00002317,-0.00009270,-0.0000002 2,0.00000750,0.00000244,-0.00000990,0.00002322,0.00001338,0.00000061,0 .00001037,0.00001258,0.00001633,0.00000870,0.00000184,-0.00003593,-0.0 0020974,0.00014950,0.00002395,0.00001714,0.00001781,0.00013612,0.00001 276,0.00002431,-0.00002776,-0.00007920,-0.00001044,-0.00001092,-0.0000 1133,0.00000878,-0.00001908,-0.00003202,0.00004020,0.00000872,-0.00000 209,0.00002358,0.00000240,0.00000441,-0.00000054,-0.02477273,0.0031412 8,-0.01417445,-0.01468069,0.05173870,0.00004443,-0.00001558,0.00004949 ,0.00019072,-0.00004256,-0.00010703,0.00000201,-0.00004581,-0.00004770 ,-0.00000228,0.00004056,-0.00001926,0.00004367,0.00006473,0.00003764,0 .00065784,0.00011195,-0.00124878,-0.00007677,0.00039296,0.00023282,0.0 0027862,-0.00215044,-0.00062503,0.00053037,0.00041146,-0.00006024,0.01 141579,-0.00060174,0.00562399,0.00049187,-0.00003540,0.00032329,-0.000 00491,0.00006097,-0.00000934,0.00025160,0.00028723,0.00035695,0.000173 61,0.00013955,-0.00005936,-0.00033108,0.00024174,0.00028711,-0.0000334 1,-0.00004365,0.00004490,0.00007099,-0.00003323,-0.00004755,0.00005219 ,0.00003244,-0.00000067,-0.00012630,-0.00006261,0.00004964,0.00017001, 0.00029442,0.00059639,-0.10667864,0.00532791,-0.10175661,0.00000834,-0 .00000406,0.00000614,0.00000695,0.00001658,0.00000905,-0.00023715,0.00 001110,-0.00013649,-0.00006899,-0.00007047,0.00011977,-0.00002420,0.00 004450,-0.00000711,-0.00000522,-0.00001233,-0.00000454,-0.00003298,0.0 0001637,-0.00001392,-0.00000510,-0.00000288,0.00000891,0.00000483,0.00 000208,-0.00000260,-0.00000603,-0.00000953,0.00000313,0.00002283,0.000 01811,-0.00009951,-0.00000954,-0.00002160,0.00002128,-0.00002951,0.000 02858,0.00008082,-0.00002833,-0.00003250,0.00002193,-0.00003248,0.0000 1027,0.00004709,0.00094262,0.00036498,-0.00217750,-0.00009483,0.000062 65,0.00003798,-0.00000918,-0.00000691,-0.00000398,0.00001671,-0.000003 81,-0.00001056,0.00000793,-0.00000180,-0.00001064,-0.00001615,-0.00000 459,-0.00000767,0.00000261,-0.00009402,0.00009268,-0.00000526,0.000038 65,-0.00017059,0.00005890,-0.00000092,-0.00002780,0.00001450,0.0000772 2,0.00010345,-0.00000026,0.00000160,0.00000005,-0.00002469,-0.00001813 ,0.00003017,-0.00001485,0.00000945,-0.00001352,-0.00000445,-0.00000355 ,-0.00000261,0.00429580,-0.00038517,0.00096069,0.11652920,-0.00496596, 0.11014201,0.00000181,-0.00005490,-0.00001170,0.00015956,-0.00032486,- 0.00010708,-0.00006534,0.00007464,-0.00016771,0.00002187,0.00011948,-0 .00005499,-0.00013592,-0.00011910,0.00009323,-0.00003692,0.00044631,-0 .00014817,0.00012548,-0.00017881,-0.00006559,0.00017895,0.00009605,0.0 0185769,-0.00167230,0.00305771,-0.00177814,-0.00467229,-0.00196485,0.0 1861913,-0.00007621,0.00010943,-0.00002920,0.00003499,-0.00005395,0.00 008637,-0.00012678,-0.00132421,-0.00048094,-0.00005822,0.00000174,-0.0 0020175,-0.00047537,0.00064192,0.00232228,-0.00002410,-0.00002563,0.00 003245,0.00005255,0.00009346,0.00007052,-0.00001857,0.00000722,-0.0000 2028,0.00010078,0.00003082,-0.00005554,-0.00125173,-0.00003330,-0.0002 6214,-0.05264401,-0.00787654,0.03772788,0.00002799,-0.00003953,-0.0000 0696,-0.00000933,-0.00002142,-0.00003293,0.00048145,-0.00008079,-0.000 37402,0.00010877,-0.00003924,-0.00007382,-0.00002579,0.00003314,-0.000 00410,0.00000289,-0.00009419,-0.00001048,-0.00001039,0.00004446,0.0000 2268,-0.00001451,-0.00000844,0.00001505,0.00000233,-0.00000905,0.00000 481,0.00000142,-0.00000241,-0.00000571,0.00021368,0.00000386,-0.000038 77,-0.00005376,-0.00007706,0.00007503,-0.00020036,0.00004757,0.0000210 2,-0.00002986,-0.00002968,0.00001756,0.00001145,0.00001660,0.00001373, 0.00020801,-0.00048434,-0.00004955,0.00000907,-0.00004563,-0.00001392, -0.00000674,-0.00001226,0.00002165,0.00003665,0.00000913,0.00000492,-0 .00001436,0.00001045,-0.00004121,0.00003099,-0.00004058,-0.00000382,0. 00001412,-0.00004664,-0.00002152,0.00012905,-0.00012698,0.00010973,0.0 0002831,0.00000092,0.00009484,-0.00004961,-0.00013514,-0.00013496,-0.0 0000657,-0.00000188,-0.00000384,0.00002419,-0.00000730,-0.00001044,0.0 0003544,-0.00001873,0.00002722,0.00001123,0.00000704,0.00000563,-0.002 70132,-0.00204119,0.01507920,0.00573944,0.00529065,-0.02838236,0.05658 787,0.00006212,-0.00014544,-0.00005334,-0.00016541,0.00002620,-0.00002 398,0.00002292,0.00003655,0.00001599,-0.00001703,-0.00000898,0.0000161 2,-0.00015658,-0.00007621,-0.00005136,0.00040565,-0.00017748,-0.000044 44,-0.00005566,-0.00003552,0.00002564,-0.00062510,0.00032630,-0.000778 11,0.00218858,-0.00416580,0.00137478,0.00447185,0.00192563,-0.02468567 ,0.00005551,-0.00005393,-0.00019160,0.00000692,0.00001149,0.00004066,0 .00063696,0.00072554,-0.00193855,0.00004294,0.00019589,0.00017019,0.00 078841,-0.00052523,-0.00279867,0.00002932,0.00002120,-0.00001588,0.000 09693,0.00011398,0.00010979,0.00000311,0.00002500,-0.00000011,-0.00003 693,0.00002835,0.00000092,-0.00002614,0.00030041,0.00014820,-0.0082440 2,-0.05365792,0.04666590,-0.00004782,0.00003893,0.00001466,-0.00001518 ,-0.00001149,0.00000406,-0.00015298,-0.00138946,0.00008938,0.00002252, -0.00013421,0.00003096,-0.00001645,0.00003277,0.00001810,-0.00003119,0 .00011448,0.00004727,-0.00005831,0.00011507,0.00006775,-0.00003899,-0. 00001838,0.00004979,0.00000568,-0.00000205,-0.00000504,0.00001138,0.00 000319,-0.00001028,0.00040763,0.00008403,-0.00020482,-0.00010619,-0.00 013790,0.00015720,-0.00020627,0.00018038,0.00004450,-0.00010352,-0.000 09909,0.00007672,0.00001448,-0.00000070,0.00002268,-0.00036107,0.00018 945,-0.00004672,-0.00011848,0.00014589,0.00008519,-0.00000188,0.000021 78,0.00000155,-0.00004803,0.00001852,0.00000790,0.00000835,0.00000321, 0.00006712,-0.00001457,0.00002032,0.00000682,-0.00001310,0.00002191,0. 00001732,-0.00017389,-0.00000103,-0.00014652,-0.00005181,0.00000491,-0 .00013075,0.00003743,0.00013383,0.00018746,0.00000429,0.00000027,0.000 00979,-0.00003175,0.00001582,0.00001616,-0.00003765,0.00001950,-0.0000 2590,-0.00002160,-0.00000151,-0.00001605,-0.00304048,-0.00384195,0.028 16357,-0.00048096,-0.00100184,0.00056119,0.00517606,0.06058531,-0.0000 2076,0.00000512,-0.00006823,-0.00001318,-0.00028789,0.00009559,0.00002 770,-0.00000847,0.00012851,0.00002075,0.00008538,-0.00004078,0.0000570 5,0.00015200,-0.00011657,-0.00037839,0.00055482,0.00023341,-0.00009487 ,0.00034464,0.00019544,-0.00154570,-0.00046688,-0.00001310,0.00067208, -0.00138949,0.00251708,0.00210358,0.00159629,-0.01307427,0.00019541,-0 .00004143,0.00019381,0.00000956,0.00000984,-0.00011805,0.00025498,0.00 137062,-0.00016568,-0.00000121,-0.00009154,0.00059849,0.00070161,-0.00 090018,-0.00167098,0.00002717,0.00005900,-0.00004687,-0.00002427,-0.00 004881,-0.00004367,0.00004538,0.00001621,0.00000886,-0.00017752,-0.000 05689,0.00006517,0.00012385,0.00047047,0.00093158,0.03975202,0.0438996 6,-0.29977856,-0.00005625,0.00003918,-0.00001585,-0.00000221,0.0000024 2,0.00002444,-0.00073255,-0.00067374,0.00071233,0.00007556,0.00007064, 0.00013739,0.00003636,-0.00009241,0.00000290,-0.00007932,0.00021507,0. 00003095,0.00001784,-0.00001447,0.00003233,0.00000459,-0.00000081,-0.0 0001055,-0.00000566,0.00000760,-0.00000731,0.00001632,0.00002532,-0.00 000377,-0.00011176,-0.00012936,0.00015928,0.00001321,0.00002879,-0.000 02960,0.00004735,-0.00003076,-0.00009069,0.00003350,0.00004585,-0.0000 1540,-0.00000930,-0.00002004,-0.00002505,0.00031412,-0.00031321,-0.000 31849,0.00003959,-0.00003202,-0.00008651,0.00002069,0.00002576,-0.0000 1236,-0.00003528,-0.00000383,-0.00000020,-0.00001092,-0.00001362,0.000 06360,0.00005609,0.00000173,-0.00003671,0.00000816,-0.00004498,0.00006 747,-0.00001857,0.00008327,-0.00028542,0.00001894,0.00000267,-0.000069 18,-0.00000424,0.00007860,0.00016028,-0.00000203,-0.00000162,0.0000024 6,-0.00002674,-0.00000984,0.00002789,-0.00000749,0.00000731,-0.0000108 9,-0.00000664,-0.00000178,-0.00000799,-0.00007652,0.00023742,-0.001555 42,0.00247894,0.00238594,-0.01261676,-0.04373099,-0.04714755,0.3239456 3\\0.00000291,0.00000632,0.00000121,0.00000110,0.00001240,0.00001322,- 0.00000556,0.00000090,-0.00001380,0.00000266,0.00000812,0.00000354,0.0 0000087,-0.00000966,0.00001464,0.00000363,0.00000938,0.00000814,0.0000 0785,-0.00000877,0.00001154,-0.00000582,0.00000023,-0.00002372,-0.0000 1917,-0.00000694,-0.00000022,0.00000269,0.00000389,0.00000511,0.000012 89,-0.00001424,0.00001716,-0.00001058,-0.00000221,-0.00001630,-0.00000 555,0.00000107,-0.00001324,-0.00000355,-0.00000024,0.00000152,-0.00000 397,0.00000986,-0.00000410,0.00000160,0.00001468,0.00000525,0.00000065 ,-0.00000402,0.00000849,0.00001395,-0.00000442,0.00000145,-0.00000371, 0.00000681,0.00000698,0.00001004,-0.00000562,0.00000341,-0.00000272,-0 .00000645,-0.00000379,-0.00000359,-0.00000748,-0.00001393,-0.00001001, -0.00000247,-0.00001673,-0.00000081,0.00000016,-0.00000491,-0.00000192 ,0.00000214,-0.00000308,-0.00001157,-0.00000061,-0.00001093,-0.0000084 4,0.00000620,-0.00000729,0.00000166,0.00000770,0.00000696,0.00000404,0 .00000415,0.00000672,0.00000592,0.00001099,0.00001022,0.00000618,0.000 00337,0.00001170,0.00000625,0.00000407,0.00000985,0.00000711,0.0000068 7,0.00001221,0.00000610,0.00000431,0.00000827,0.00000742,0.00000256,0. 00001265,0.00000302,0.00000545,-0.00000064,0.00000189,0.00000604,0.000 00946,-0.00000164,0.00001084,0.00000047,-0.00000172,0.00000286,0.00000 226,-0.00000043,0.00000172,-0.00000359,-0.00000213,0.00001145,0.000000 24,-0.00000096,0.00001432,0.00000175,-0.00001169,-0.00002313,-0.000001 08,-0.00000107,0.00000416,-0.00001837,0.00000957,0.00000583,-0.0000205 0,0.00000573,-0.00002790,0.00001119,-0.00000557,-0.00001370,-0.0000097 8,-0.00000565,-0.00002254,-0.00000732,-0.00000278,-0.00001554,-0.00001 129,-0.00000193,-0.00001671,-0.00000919,0.00000778,-0.00000005,0.00000 590,-0.00000193,0.00000746,0.00000037,0.00000093,-0.00000363,0.0000019 1\\\@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 7 hours 55 minutes 18.3 seconds. File lengths (MBytes): RWF= 1627 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 07:41:36 2013.