Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90770/Gau-14255.inp" -scrdir="/home/scan-user-1/run/90770/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14256. 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 19-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6734417.cx1b/rwf ---------------------------------------------------------------------- #n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiri calDispersion=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; ----- ptf18 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.24248 0.7684 -1.24412 C -3.58189 -0.7242 -1.3266 C -2.40919 0.8927 0.0431 C -3.1314 -1.2697 0.02422 C -3.11827 -0.11212 1.00819 C -4.56261 0.31092 1.3725 C -2.38464 -0.2731 2.34922 C -0.88838 0.60982 -0.23076 C -2.475 -2.4244 0.23068 H -2.15099 -2.6949 1.2322 C -0.49647 -0.46151 -1.28003 C 0.27803 -1.76614 -0.91158 C -0.4789 -3.1254 -1.30971 C -1.98121 -3.31738 -0.86368 C 0.67603 -1.8259 0.58599 H 0.059 -3.8655 -0.69229 C -0.24649 -3.64911 -2.78189 C 1.2103 -3.47782 -3.24311 C 1.7068 -2.05052 -3.08559 C 1.66751 -1.64129 -1.6236 O -0.71008 -0.20503 -2.4713 H -4.16271 1.36001 -1.1678 H -2.72771 1.13869 -2.13529 H -3.08341 -1.1848 -2.1788 H -4.65971 -0.8675 -1.45769 H -2.4898 1.911 0.4444 H -5.2362 0.3907 0.5144 H -4.56371 1.28399 1.8772 H -5.01831 -0.41921 2.0525 H -1.34149 -0.564 2.2542 H -2.8709 -1.031 2.9748 H -2.39521 0.67099 2.9069 H -0.46841 1.54087 -0.64129 H -0.34171 0.47799 0.7012 H -2.1021 -4.3492 -0.5055 H -2.66639 -3.2556 -1.71219 H 1.3452 -3.78801 -4.2883 H 1.872 -4.1261 -2.65049 H 1.1371 -1.3556 -3.70872 H 2.74301 -1.99281 -3.44091 H 2.0395 -0.6109 -1.53961 H 2.4074 -2.265 -1.10201 H -0.172 -1.89769 1.2563 H 1.26271 -0.9493 0.88409 H 1.2999 -2.70419 0.79509 S -0.55501 -5.49829 -2.8254 S -1.3508 -2.89779 -4.0626 C -1.89401 -5.50669 -4.04389 C -1.63658 -4.3929 -5.03109 H -2.85069 -5.3747 -3.52611 H -1.9232 -6.47691 -4.54881 H -0.76419 -4.5984 -5.6607 H -2.4977 -4.24859 -5.69022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 estimate D2E/DX2 ! ! R2 R(1,3) 1.5384 estimate D2E/DX2 ! ! R3 R(1,22) 1.0967 estimate D2E/DX2 ! ! R4 R(1,23) 1.0937 estimate D2E/DX2 ! ! R5 R(2,4) 1.5249 estimate D2E/DX2 ! ! R6 R(2,24) 1.0894 estimate D2E/DX2 ! ! R7 R(2,25) 1.0952 estimate D2E/DX2 ! ! R8 R(3,5) 1.5633 estimate D2E/DX2 ! ! R9 R(3,8) 1.5709 estimate D2E/DX2 ! ! R10 R(3,26) 1.0975 estimate D2E/DX2 ! ! R11 R(4,5) 1.5193 estimate D2E/DX2 ! ! R12 R(4,9) 1.3442 estimate D2E/DX2 ! ! R13 R(5,6) 1.5485 estimate D2E/DX2 ! ! R14 R(5,7) 1.537 estimate D2E/DX2 ! ! R15 R(6,27) 1.0938 estimate D2E/DX2 ! ! R16 R(6,28) 1.0962 estimate D2E/DX2 ! ! R17 R(6,29) 1.0969 estimate D2E/DX2 ! ! R18 R(7,30) 1.0871 estimate D2E/DX2 ! ! R19 R(7,31) 1.0965 estimate D2E/DX2 ! ! R20 R(7,32) 1.0966 estimate D2E/DX2 ! ! R21 R(8,11) 1.5499 estimate D2E/DX2 ! ! R22 R(8,33) 1.1008 estimate D2E/DX2 ! ! R23 R(8,34) 1.0885 estimate D2E/DX2 ! ! R24 R(9,10) 1.0868 estimate D2E/DX2 ! ! R25 R(9,14) 1.4963 estimate D2E/DX2 ! ! R26 R(11,12) 1.5613 estimate D2E/DX2 ! ! R27 R(11,21) 1.2371 estimate D2E/DX2 ! ! R28 R(12,13) 1.6059 estimate D2E/DX2 ! ! R29 R(12,15) 1.5507 estimate D2E/DX2 ! ! R30 R(12,20) 1.5663 estimate D2E/DX2 ! ! R31 R(13,14) 1.5788 estimate D2E/DX2 ! ! R32 R(13,16) 1.1038 estimate D2E/DX2 ! ! R33 R(13,17) 1.5797 estimate D2E/DX2 ! ! R34 R(14,35) 1.0989 estimate D2E/DX2 ! ! R35 R(14,36) 1.0924 estimate D2E/DX2 ! ! R36 R(15,43) 1.0833 estimate D2E/DX2 ! ! R37 R(15,44) 1.0961 estimate D2E/DX2 ! ! R38 R(15,45) 1.0974 estimate D2E/DX2 ! ! R39 R(17,18) 1.5376 estimate D2E/DX2 ! ! R40 R(17,46) 1.8752 estimate D2E/DX2 ! ! R41 R(17,47) 1.8505 estimate D2E/DX2 ! ! R42 R(18,19) 1.5194 estimate D2E/DX2 ! ! R43 R(18,37) 1.0986 estimate D2E/DX2 ! ! R44 R(18,38) 1.0997 estimate D2E/DX2 ! ! R45 R(19,20) 1.5187 estimate D2E/DX2 ! ! R46 R(19,39) 1.0935 estimate D2E/DX2 ! ! R47 R(19,40) 1.097 estimate D2E/DX2 ! ! R48 R(20,41) 1.0987 estimate D2E/DX2 ! ! R49 R(20,42) 1.0993 estimate D2E/DX2 ! ! R50 R(46,48) 1.8104 estimate D2E/DX2 ! ! R51 R(47,49) 1.8042 estimate D2E/DX2 ! ! R52 R(48,49) 1.5104 estimate D2E/DX2 ! ! R53 R(48,50) 1.0958 estimate D2E/DX2 ! ! R54 R(48,51) 1.0941 estimate D2E/DX2 ! ! R55 R(49,52) 1.0953 estimate D2E/DX2 ! ! R56 R(49,53) 1.094 estimate D2E/DX2 ! ! A1 A(2,1,3) 104.1003 estimate D2E/DX2 ! ! A2 A(2,1,22) 110.0737 estimate D2E/DX2 ! ! A3 A(2,1,23) 112.9553 estimate D2E/DX2 ! ! A4 A(3,1,22) 110.6523 estimate D2E/DX2 ! ! A5 A(3,1,23) 113.5444 estimate D2E/DX2 ! ! A6 A(22,1,23) 105.6047 estimate D2E/DX2 ! ! A7 A(1,2,4) 103.6063 estimate D2E/DX2 ! ! A8 A(1,2,24) 110.6369 estimate D2E/DX2 ! ! A9 A(1,2,25) 110.5943 estimate D2E/DX2 ! ! A10 A(4,2,24) 113.9871 estimate D2E/DX2 ! ! A11 A(4,2,25) 110.4857 estimate D2E/DX2 ! ! A12 A(24,2,25) 107.5388 estimate D2E/DX2 ! ! A13 A(1,3,5) 102.6459 estimate D2E/DX2 ! ! A14 A(1,3,8) 111.3431 estimate D2E/DX2 ! ! A15 A(1,3,26) 109.9457 estimate D2E/DX2 ! ! A16 A(5,3,8) 115.5301 estimate D2E/DX2 ! ! A17 A(5,3,26) 109.7146 estimate D2E/DX2 ! ! A18 A(8,3,26) 107.5733 estimate D2E/DX2 ! ! A19 A(2,4,5) 107.6804 estimate D2E/DX2 ! ! A20 A(2,4,9) 125.9896 estimate D2E/DX2 ! ! A21 A(5,4,9) 123.4225 estimate D2E/DX2 ! ! A22 A(3,5,4) 95.3838 estimate D2E/DX2 ! ! A23 A(3,5,6) 113.1239 estimate D2E/DX2 ! ! A24 A(3,5,7) 112.9199 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.6376 estimate D2E/DX2 ! ! A26 A(4,5,7) 119.2994 estimate D2E/DX2 ! ! A27 A(6,5,7) 105.5778 estimate D2E/DX2 ! ! A28 A(5,6,27) 114.1897 estimate D2E/DX2 ! ! A29 A(5,6,28) 110.5959 estimate D2E/DX2 ! ! A30 A(5,6,29) 110.5797 estimate D2E/DX2 ! ! A31 A(27,6,28) 107.2078 estimate D2E/DX2 ! ! A32 A(27,6,29) 106.2037 estimate D2E/DX2 ! ! A33 A(28,6,29) 107.7605 estimate D2E/DX2 ! ! A34 A(5,7,30) 114.1901 estimate D2E/DX2 ! ! A35 A(5,7,31) 111.0087 estimate D2E/DX2 ! ! A36 A(5,7,32) 110.423 estimate D2E/DX2 ! ! A37 A(30,7,31) 106.8851 estimate D2E/DX2 ! ! A38 A(30,7,32) 106.5043 estimate D2E/DX2 ! ! A39 A(31,7,32) 107.4984 estimate D2E/DX2 ! ! A40 A(3,8,11) 119.161 estimate D2E/DX2 ! ! A41 A(3,8,33) 106.3825 estimate D2E/DX2 ! ! A42 A(3,8,34) 111.0237 estimate D2E/DX2 ! ! A43 A(11,8,33) 103.6318 estimate D2E/DX2 ! ! A44 A(11,8,34) 111.6492 estimate D2E/DX2 ! ! A45 A(33,8,34) 103.3053 estimate D2E/DX2 ! ! A46 A(4,9,10) 120.0614 estimate D2E/DX2 ! ! A47 A(4,9,14) 124.1588 estimate D2E/DX2 ! ! A48 A(10,9,14) 115.2809 estimate D2E/DX2 ! ! A49 A(8,11,12) 122.9051 estimate D2E/DX2 ! ! A50 A(8,11,21) 117.7046 estimate D2E/DX2 ! ! A51 A(12,11,21) 119.086 estimate D2E/DX2 ! ! A52 A(11,12,13) 114.5154 estimate D2E/DX2 ! ! A53 A(11,12,15) 112.7942 estimate D2E/DX2 ! ! A54 A(11,12,20) 105.4371 estimate D2E/DX2 ! ! A55 A(13,12,15) 109.1334 estimate D2E/DX2 ! ! A56 A(13,12,20) 111.8945 estimate D2E/DX2 ! ! A57 A(15,12,20) 102.3805 estimate D2E/DX2 ! ! A58 A(12,13,14) 118.7747 estimate D2E/DX2 ! ! A59 A(12,13,16) 101.4877 estimate D2E/DX2 ! ! A60 A(12,13,17) 116.2496 estimate D2E/DX2 ! ! A61 A(14,13,16) 102.953 estimate D2E/DX2 ! ! A62 A(14,13,17) 111.2812 estimate D2E/DX2 ! ! A63 A(16,13,17) 103.1384 estimate D2E/DX2 ! ! A64 A(9,14,13) 116.6197 estimate D2E/DX2 ! ! A65 A(9,14,35) 106.5992 estimate D2E/DX2 ! ! A66 A(9,14,36) 109.1089 estimate D2E/DX2 ! ! A67 A(13,14,35) 108.1155 estimate D2E/DX2 ! ! A68 A(13,14,36) 111.748 estimate D2E/DX2 ! ! A69 A(35,14,36) 103.7263 estimate D2E/DX2 ! ! A70 A(12,15,43) 113.5273 estimate D2E/DX2 ! ! A71 A(12,15,44) 111.6658 estimate D2E/DX2 ! ! A72 A(12,15,45) 111.1467 estimate D2E/DX2 ! ! A73 A(43,15,44) 107.6799 estimate D2E/DX2 ! ! A74 A(43,15,45) 105.9071 estimate D2E/DX2 ! ! A75 A(44,15,45) 106.496 estimate D2E/DX2 ! ! A76 A(13,17,18) 112.4567 estimate D2E/DX2 ! ! A77 A(13,17,46) 108.9247 estimate D2E/DX2 ! ! A78 A(13,17,47) 114.9976 estimate D2E/DX2 ! ! A79 A(18,17,46) 104.9967 estimate D2E/DX2 ! ! A80 A(18,17,47) 108.2143 estimate D2E/DX2 ! ! A81 A(46,17,47) 106.6266 estimate D2E/DX2 ! ! A82 A(17,18,19) 112.5289 estimate D2E/DX2 ! ! A83 A(17,18,37) 111.7322 estimate D2E/DX2 ! ! A84 A(17,18,38) 110.0455 estimate D2E/DX2 ! ! A85 A(19,18,37) 108.8904 estimate D2E/DX2 ! ! A86 A(19,18,38) 107.5351 estimate D2E/DX2 ! ! A87 A(37,18,38) 105.8055 estimate D2E/DX2 ! ! A88 A(18,19,20) 110.1501 estimate D2E/DX2 ! ! A89 A(18,19,39) 111.5713 estimate D2E/DX2 ! ! A90 A(18,19,40) 108.9366 estimate D2E/DX2 ! ! A91 A(20,19,39) 111.3367 estimate D2E/DX2 ! ! A92 A(20,19,40) 108.7889 estimate D2E/DX2 ! ! A93 A(39,19,40) 105.9095 estimate D2E/DX2 ! ! A94 A(12,20,19) 116.046 estimate D2E/DX2 ! ! A95 A(12,20,41) 109.8989 estimate D2E/DX2 ! ! A96 A(12,20,42) 109.643 estimate D2E/DX2 ! ! A97 A(19,20,41) 108.5143 estimate D2E/DX2 ! ! A98 A(19,20,42) 106.6459 estimate D2E/DX2 ! ! A99 A(41,20,42) 105.5418 estimate D2E/DX2 ! ! A100 A(17,46,48) 98.1562 estimate D2E/DX2 ! ! A101 A(17,47,49) 97.4459 estimate D2E/DX2 ! ! A102 A(46,48,49) 108.0842 estimate D2E/DX2 ! ! A103 A(46,48,50) 109.0945 estimate D2E/DX2 ! ! A104 A(46,48,51) 109.5383 estimate D2E/DX2 ! ! A105 A(49,48,50) 111.6424 estimate D2E/DX2 ! ! A106 A(49,48,51) 110.905 estimate D2E/DX2 ! ! A107 A(50,48,51) 107.5523 estimate D2E/DX2 ! ! A108 A(47,49,48) 106.6922 estimate D2E/DX2 ! ! A109 A(47,49,52) 109.7482 estimate D2E/DX2 ! ! A110 A(47,49,53) 109.8036 estimate D2E/DX2 ! ! A111 A(48,49,52) 111.9069 estimate D2E/DX2 ! ! A112 A(48,49,53) 110.9104 estimate D2E/DX2 ! ! A113 A(52,49,53) 107.7796 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 9.5323 estimate D2E/DX2 ! ! D2 D(3,1,2,24) -113.0224 estimate D2E/DX2 ! ! D3 D(3,1,2,25) 127.9314 estimate D2E/DX2 ! ! D4 D(22,1,2,4) -109.0854 estimate D2E/DX2 ! ! D5 D(22,1,2,24) 128.3599 estimate D2E/DX2 ! ! D6 D(22,1,2,25) 9.3137 estimate D2E/DX2 ! ! D7 D(23,1,2,4) 133.1523 estimate D2E/DX2 ! ! D8 D(23,1,2,24) 10.5976 estimate D2E/DX2 ! ! D9 D(23,1,2,25) -108.4486 estimate D2E/DX2 ! ! D10 D(2,1,3,5) -37.9338 estimate D2E/DX2 ! ! D11 D(2,1,3,8) 86.2532 estimate D2E/DX2 ! ! D12 D(2,1,3,26) -154.6265 estimate D2E/DX2 ! ! D13 D(22,1,3,5) 80.287 estimate D2E/DX2 ! ! D14 D(22,1,3,8) -155.526 estimate D2E/DX2 ! ! D15 D(22,1,3,26) -36.4056 estimate D2E/DX2 ! ! D16 D(23,1,3,5) -161.1704 estimate D2E/DX2 ! ! D17 D(23,1,3,8) -36.9833 estimate D2E/DX2 ! ! D18 D(23,1,3,26) 82.137 estimate D2E/DX2 ! ! D19 D(1,2,4,5) 23.3686 estimate D2E/DX2 ! ! D20 D(1,2,4,9) -137.7167 estimate D2E/DX2 ! ! D21 D(24,2,4,5) 143.6732 estimate D2E/DX2 ! ! D22 D(24,2,4,9) -17.4121 estimate D2E/DX2 ! ! D23 D(25,2,4,5) -95.1057 estimate D2E/DX2 ! ! D24 D(25,2,4,9) 103.809 estimate D2E/DX2 ! ! D25 D(1,3,5,4) 49.673 estimate D2E/DX2 ! ! D26 D(1,3,5,6) -65.4896 estimate D2E/DX2 ! ! D27 D(1,3,5,7) 174.6693 estimate D2E/DX2 ! ! D28 D(8,3,5,4) -71.6944 estimate D2E/DX2 ! ! D29 D(8,3,5,6) 173.143 estimate D2E/DX2 ! ! D30 D(8,3,5,7) 53.3019 estimate D2E/DX2 ! ! D31 D(26,3,5,4) 166.5309 estimate D2E/DX2 ! ! D32 D(26,3,5,6) 51.3683 estimate D2E/DX2 ! ! D33 D(26,3,5,7) -68.4728 estimate D2E/DX2 ! ! D34 D(1,3,8,11) -35.4405 estimate D2E/DX2 ! ! D35 D(1,3,8,33) 81.0053 estimate D2E/DX2 ! ! D36 D(1,3,8,34) -167.2806 estimate D2E/DX2 ! ! D37 D(5,3,8,11) 81.1179 estimate D2E/DX2 ! ! D38 D(5,3,8,33) -162.4364 estimate D2E/DX2 ! ! D39 D(5,3,8,34) -50.7222 estimate D2E/DX2 ! ! D40 D(26,3,8,11) -155.9665 estimate D2E/DX2 ! ! D41 D(26,3,8,33) -39.5208 estimate D2E/DX2 ! ! D42 D(26,3,8,34) 72.1933 estimate D2E/DX2 ! ! D43 D(2,4,5,3) -44.9503 estimate D2E/DX2 ! ! D44 D(2,4,5,6) 72.2436 estimate D2E/DX2 ! ! D45 D(2,4,5,7) -165.0454 estimate D2E/DX2 ! ! D46 D(9,4,5,3) 116.7339 estimate D2E/DX2 ! ! D47 D(9,4,5,6) -126.0722 estimate D2E/DX2 ! ! D48 D(9,4,5,7) -3.3611 estimate D2E/DX2 ! ! D49 D(2,4,9,10) 176.6247 estimate D2E/DX2 ! ! D50 D(2,4,9,14) 5.1207 estimate D2E/DX2 ! ! D51 D(5,4,9,10) 18.3429 estimate D2E/DX2 ! ! D52 D(5,4,9,14) -153.161 estimate D2E/DX2 ! ! D53 D(3,5,6,27) 60.5242 estimate D2E/DX2 ! ! D54 D(3,5,6,28) -60.491 estimate D2E/DX2 ! ! D55 D(3,5,6,29) -179.7777 estimate D2E/DX2 ! ! D56 D(4,5,6,27) -45.131 estimate D2E/DX2 ! ! D57 D(4,5,6,28) -166.1462 estimate D2E/DX2 ! ! D58 D(4,5,6,29) 74.567 estimate D2E/DX2 ! ! D59 D(7,5,6,27) -175.5123 estimate D2E/DX2 ! ! D60 D(7,5,6,28) 63.4725 estimate D2E/DX2 ! ! D61 D(7,5,6,29) -55.8142 estimate D2E/DX2 ! ! D62 D(3,5,7,30) -55.425 estimate D2E/DX2 ! ! D63 D(3,5,7,31) -176.329 estimate D2E/DX2 ! ! D64 D(3,5,7,32) 64.5476 estimate D2E/DX2 ! ! D65 D(4,5,7,30) 55.3124 estimate D2E/DX2 ! ! D66 D(4,5,7,31) -65.5916 estimate D2E/DX2 ! ! D67 D(4,5,7,32) 175.285 estimate D2E/DX2 ! ! D68 D(6,5,7,30) -179.5169 estimate D2E/DX2 ! ! D69 D(6,5,7,31) 59.5792 estimate D2E/DX2 ! ! D70 D(6,5,7,32) -59.5442 estimate D2E/DX2 ! ! D71 D(3,8,11,12) -116.3006 estimate D2E/DX2 ! ! D72 D(3,8,11,21) 70.1003 estimate D2E/DX2 ! ! D73 D(33,8,11,12) 125.8165 estimate D2E/DX2 ! ! D74 D(33,8,11,21) -47.7827 estimate D2E/DX2 ! ! D75 D(34,8,11,12) 15.2653 estimate D2E/DX2 ! ! D76 D(34,8,11,21) -158.3338 estimate D2E/DX2 ! ! D77 D(4,9,14,13) 95.0584 estimate D2E/DX2 ! ! D78 D(4,9,14,35) -144.1224 estimate D2E/DX2 ! ! D79 D(4,9,14,36) -32.6951 estimate D2E/DX2 ! ! D80 D(10,9,14,13) -76.812 estimate D2E/DX2 ! ! D81 D(10,9,14,35) 44.0072 estimate D2E/DX2 ! ! D82 D(10,9,14,36) 155.4344 estimate D2E/DX2 ! ! D83 D(8,11,12,13) 122.3079 estimate D2E/DX2 ! ! D84 D(8,11,12,15) -3.3127 estimate D2E/DX2 ! ! D85 D(8,11,12,20) -114.2482 estimate D2E/DX2 ! ! D86 D(21,11,12,13) -64.1773 estimate D2E/DX2 ! ! D87 D(21,11,12,15) 170.2021 estimate D2E/DX2 ! ! D88 D(21,11,12,20) 59.2666 estimate D2E/DX2 ! ! D89 D(11,12,13,14) -50.8523 estimate D2E/DX2 ! ! D90 D(11,12,13,16) -162.7263 estimate D2E/DX2 ! ! D91 D(11,12,13,17) 86.2448 estimate D2E/DX2 ! ! D92 D(15,12,13,14) 76.6596 estimate D2E/DX2 ! ! D93 D(15,12,13,16) -35.2143 estimate D2E/DX2 ! ! D94 D(15,12,13,17) -146.2433 estimate D2E/DX2 ! ! D95 D(20,12,13,14) -170.7582 estimate D2E/DX2 ! ! D96 D(20,12,13,16) 77.3679 estimate D2E/DX2 ! ! D97 D(20,12,13,17) -33.6611 estimate D2E/DX2 ! ! D98 D(11,12,15,43) 66.1649 estimate D2E/DX2 ! ! D99 D(11,12,15,44) -55.7981 estimate D2E/DX2 ! ! D100 D(11,12,15,45) -174.5655 estimate D2E/DX2 ! ! D101 D(13,12,15,43) -62.3123 estimate D2E/DX2 ! ! D102 D(13,12,15,44) 175.7247 estimate D2E/DX2 ! ! D103 D(13,12,15,45) 56.9573 estimate D2E/DX2 ! ! D104 D(20,12,15,43) 178.9857 estimate D2E/DX2 ! ! D105 D(20,12,15,44) 57.0227 estimate D2E/DX2 ! ! D106 D(20,12,15,45) -61.7447 estimate D2E/DX2 ! ! D107 D(11,12,20,19) -82.9656 estimate D2E/DX2 ! ! D108 D(11,12,20,41) 40.5926 estimate D2E/DX2 ! ! D109 D(11,12,20,42) 156.172 estimate D2E/DX2 ! ! D110 D(13,12,20,19) 42.1277 estimate D2E/DX2 ! ! D111 D(13,12,20,41) 165.6859 estimate D2E/DX2 ! ! D112 D(13,12,20,42) -78.7348 estimate D2E/DX2 ! ! D113 D(15,12,20,19) 158.8633 estimate D2E/DX2 ! ! D114 D(15,12,20,41) -77.5785 estimate D2E/DX2 ! ! D115 D(15,12,20,42) 38.0008 estimate D2E/DX2 ! ! D116 D(12,13,14,9) -17.6824 estimate D2E/DX2 ! ! D117 D(12,13,14,35) -137.6942 estimate D2E/DX2 ! ! D118 D(12,13,14,36) 108.7714 estimate D2E/DX2 ! ! D119 D(16,13,14,9) 93.3847 estimate D2E/DX2 ! ! D120 D(16,13,14,35) -26.6271 estimate D2E/DX2 ! ! D121 D(16,13,14,36) -140.1615 estimate D2E/DX2 ! ! D122 D(17,13,14,9) -156.7448 estimate D2E/DX2 ! ! D123 D(17,13,14,35) 83.2433 estimate D2E/DX2 ! ! D124 D(17,13,14,36) -30.291 estimate D2E/DX2 ! ! D125 D(12,13,17,18) 39.9489 estimate D2E/DX2 ! ! D126 D(12,13,17,46) 155.9067 estimate D2E/DX2 ! ! D127 D(12,13,17,47) -84.5154 estimate D2E/DX2 ! ! D128 D(14,13,17,18) -179.8701 estimate D2E/DX2 ! ! D129 D(14,13,17,46) -63.9123 estimate D2E/DX2 ! ! D130 D(14,13,17,47) 55.6656 estimate D2E/DX2 ! ! D131 D(16,13,17,18) -70.1189 estimate D2E/DX2 ! ! D132 D(16,13,17,46) 45.8389 estimate D2E/DX2 ! ! D133 D(16,13,17,47) 165.4168 estimate D2E/DX2 ! ! D134 D(13,17,18,19) -53.6206 estimate D2E/DX2 ! ! D135 D(13,17,18,37) -176.4858 estimate D2E/DX2 ! ! D136 D(13,17,18,38) 66.2845 estimate D2E/DX2 ! ! D137 D(46,17,18,19) -171.9172 estimate D2E/DX2 ! ! D138 D(46,17,18,37) 65.2175 estimate D2E/DX2 ! ! D139 D(46,17,18,38) -52.0122 estimate D2E/DX2 ! ! D140 D(47,17,18,19) 74.5047 estimate D2E/DX2 ! ! D141 D(47,17,18,37) -48.3606 estimate D2E/DX2 ! ! D142 D(47,17,18,38) -165.5902 estimate D2E/DX2 ! ! D143 D(13,17,46,48) 120.406 estimate D2E/DX2 ! ! D144 D(18,17,46,48) -118.9369 estimate D2E/DX2 ! ! D145 D(47,17,46,48) -4.2469 estimate D2E/DX2 ! ! D146 D(13,17,47,49) -140.8493 estimate D2E/DX2 ! ! D147 D(18,17,47,49) 92.4866 estimate D2E/DX2 ! ! D148 D(46,17,47,49) -20.0059 estimate D2E/DX2 ! ! D149 D(17,18,19,20) 61.3896 estimate D2E/DX2 ! ! D150 D(17,18,19,39) -62.7928 estimate D2E/DX2 ! ! D151 D(17,18,19,40) -179.3614 estimate D2E/DX2 ! ! D152 D(37,18,19,20) -174.165 estimate D2E/DX2 ! ! D153 D(37,18,19,39) 61.6526 estimate D2E/DX2 ! ! D154 D(37,18,19,40) -54.9161 estimate D2E/DX2 ! ! D155 D(38,18,19,20) -59.9584 estimate D2E/DX2 ! ! D156 D(38,18,19,39) 175.8593 estimate D2E/DX2 ! ! D157 D(38,18,19,40) 59.2906 estimate D2E/DX2 ! ! D158 D(18,19,20,12) -56.2249 estimate D2E/DX2 ! ! D159 D(18,19,20,41) 179.4995 estimate D2E/DX2 ! ! D160 D(18,19,20,42) 66.2307 estimate D2E/DX2 ! ! D161 D(39,19,20,12) 68.0929 estimate D2E/DX2 ! ! D162 D(39,19,20,41) -56.1827 estimate D2E/DX2 ! ! D163 D(39,19,20,42) -169.4516 estimate D2E/DX2 ! ! D164 D(40,19,20,12) -175.5638 estimate D2E/DX2 ! ! D165 D(40,19,20,41) 60.1606 estimate D2E/DX2 ! ! D166 D(40,19,20,42) -53.1083 estimate D2E/DX2 ! ! D167 D(17,46,48,49) 33.5666 estimate D2E/DX2 ! ! D168 D(17,46,48,50) -88.008 estimate D2E/DX2 ! ! D169 D(17,46,48,51) 154.5092 estimate D2E/DX2 ! ! D170 D(17,47,49,48) 43.6475 estimate D2E/DX2 ! ! D171 D(17,47,49,52) -77.7858 estimate D2E/DX2 ! ! D172 D(17,47,49,53) 163.9131 estimate D2E/DX2 ! ! D173 D(46,48,49,47) -51.1274 estimate D2E/DX2 ! ! D174 D(46,48,49,52) 68.9251 estimate D2E/DX2 ! ! D175 D(46,48,49,53) -170.6791 estimate D2E/DX2 ! ! D176 D(50,48,49,47) 68.859 estimate D2E/DX2 ! ! D177 D(50,48,49,52) -171.0885 estimate D2E/DX2 ! ! D178 D(50,48,49,53) -50.6927 estimate D2E/DX2 ! ! D179 D(51,48,49,47) -171.2159 estimate D2E/DX2 ! ! D180 D(51,48,49,52) -51.1634 estimate D2E/DX2 ! ! D181 D(51,48,49,53) 69.2324 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 2.760221 -0.906208 1.853134 2 6 0 1.833547 -1.711151 0.934877 3 6 0 3.381015 0.151886 0.924797 4 6 0 2.187317 -1.209298 -0.460908 5 6 0 3.595884 -0.642647 -0.404264 6 6 0 4.637135 -1.780963 -0.270713 7 6 0 4.097469 0.242492 -1.556405 8 6 0 2.464571 1.422930 0.813162 9 6 0 1.314633 -0.926931 -1.443512 10 1 0 1.669868 -0.521599 -2.387286 11 6 0 0.924679 1.247560 0.830095 12 6 0 0.014907 1.622803 -0.382000 13 6 0 -0.877735 0.412361 -0.945080 14 6 0 -0.172488 -0.959582 -1.281432 15 6 0 0.807244 2.258003 -1.553927 16 1 0 -1.163276 0.794339 -1.940495 17 6 0 -2.270379 0.182380 -0.235676 18 6 0 -2.982883 1.502579 0.101537 19 6 0 -2.107599 2.446981 0.908068 20 6 0 -0.867703 2.818089 0.113483 21 8 0 0.396560 0.904303 1.894895 22 1 0 3.536920 -1.558777 2.269719 23 1 0 2.240498 -0.479642 2.715814 24 1 0 0.790928 -1.556157 1.210197 25 1 0 2.041838 -2.782880 1.021059 26 1 0 4.350825 0.476561 1.322954 27 1 0 4.374426 -2.544389 0.467250 28 1 0 5.615444 -1.377145 0.014646 29 1 0 4.757904 -2.307019 -1.225612 30 1 0 3.464749 1.101193 -1.766434 31 1 0 4.175290 -0.331109 -2.487607 32 1 0 5.094396 0.638372 -1.328724 33 1 0 2.666324 2.030770 1.708478 34 1 0 2.786540 2.065942 -0.003935 35 1 0 -0.583592 -1.331508 -2.230233 36 1 0 -0.436766 -1.737669 -0.561713 37 1 0 -3.919632 1.330904 0.649139 38 1 0 -3.268060 2.024018 -0.823713 39 1 0 -1.844427 2.020029 1.879775 40 1 0 -2.674934 3.360495 1.124717 41 1 0 -0.260091 3.506819 0.716470 42 1 0 -1.211024 3.406481 -0.749323 43 1 0 1.502495 1.574667 -2.026475 44 1 0 1.374272 3.138016 -1.229058 45 1 0 0.132386 2.598420 -2.349548 46 16 0 -3.420641 -0.699692 -1.425378 47 16 0 -2.205031 -0.848221 1.299833 48 6 0 -3.736685 -2.177751 -0.428800 49 6 0 -3.730152 -1.772411 1.026198 50 1 0 -2.965678 -2.926287 -0.643266 51 1 0 -4.702297 -2.608846 -0.709646 52 1 0 -4.592621 -1.146764 1.280000 53 1 0 -3.752421 -2.651778 1.676600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4176544 0.1724359 0.1580386 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 2554.6479180561 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 = 2554.5672905316 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= 1.57D-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= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2919 2860. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2899. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2912 2841. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.87415428 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -- -88.87082 -88.87005 -19.13824 -10.27836 -10.25426 Alpha occ. eigenvalues -- -10.21862 -10.21785 -10.21428 -10.21321 -10.19680 Alpha occ. eigenvalues -- -10.19400 -10.18936 -10.18357 -10.18345 -10.18214 Alpha occ. eigenvalues -- -10.17974 -10.17562 -10.17378 -10.17176 -10.17144 Alpha occ. eigenvalues -- -10.17128 -10.17068 -10.16873 -7.93256 -7.93124 Alpha occ. eigenvalues -- -5.89767 -5.89636 -5.89417 -5.89279 -5.88700 Alpha occ. eigenvalues -- -5.88578 -1.03060 -0.86670 -0.85910 -0.82719 Alpha occ. eigenvalues -- -0.78477 -0.77915 -0.75867 -0.75240 -0.73207 Alpha occ. eigenvalues -- -0.72618 -0.69884 -0.67563 -0.66821 -0.65516 Alpha occ. eigenvalues -- -0.64587 -0.61425 -0.59624 -0.58722 -0.57917 Alpha occ. eigenvalues -- -0.55124 -0.53230 -0.50126 -0.49349 -0.47999 Alpha occ. eigenvalues -- -0.47724 -0.46841 -0.46647 -0.46067 -0.45374 Alpha occ. eigenvalues -- -0.44696 -0.43478 -0.43239 -0.42716 -0.42049 Alpha occ. eigenvalues -- -0.41328 -0.40446 -0.39674 -0.39161 -0.39022 Alpha occ. eigenvalues -- -0.38465 -0.38406 -0.37536 -0.37406 -0.36612 Alpha occ. eigenvalues -- -0.36174 -0.35732 -0.35225 -0.35037 -0.34778 Alpha occ. eigenvalues -- -0.33942 -0.33407 -0.32639 -0.32537 -0.31824 Alpha occ. eigenvalues -- -0.31768 -0.30891 -0.30270 -0.30067 -0.28979 Alpha occ. eigenvalues -- -0.28696 -0.23841 -0.23267 -0.22532 -0.21827 Alpha virt. eigenvalues -- -0.02509 0.00648 0.01898 0.04899 0.07032 Alpha virt. eigenvalues -- 0.07749 0.08335 0.09576 0.10192 0.10694 Alpha virt. eigenvalues -- 0.11600 0.11730 0.12246 0.12547 0.12797 Alpha virt. eigenvalues -- 0.13436 0.13891 0.14464 0.14905 0.15254 Alpha virt. eigenvalues -- 0.16192 0.16363 0.16712 0.17127 0.17699 Alpha virt. eigenvalues -- 0.18082 0.18124 0.18591 0.19055 0.19428 Alpha virt. eigenvalues -- 0.19938 0.20237 0.20534 0.21096 0.21595 Alpha virt. eigenvalues -- 0.21951 0.22149 0.22568 0.23205 0.23364 Alpha virt. eigenvalues -- 0.24309 0.24582 0.24680 0.25699 0.26325 Alpha virt. eigenvalues -- 0.26398 0.27386 0.27823 0.28935 0.29429 Alpha virt. eigenvalues -- 0.30272 0.31746 0.32926 0.33046 0.34006 Alpha virt. eigenvalues -- 0.35678 0.36462 0.37438 0.39067 0.40345 Alpha virt. eigenvalues -- 0.40805 0.41960 0.43779 0.44854 0.45757 Alpha virt. eigenvalues -- 0.47005 0.47828 0.48589 0.49966 0.51105 Alpha virt. eigenvalues -- 0.51839 0.52473 0.52656 0.54033 0.55385 Alpha virt. eigenvalues -- 0.55588 0.56224 0.56730 0.57683 0.58243 Alpha virt. eigenvalues -- 0.58910 0.59625 0.60185 0.61025 0.62010 Alpha virt. eigenvalues -- 0.62448 0.63043 0.64133 0.64908 0.65074 Alpha virt. eigenvalues -- 0.65886 0.66474 0.67260 0.68034 0.68452 Alpha virt. eigenvalues -- 0.68567 0.69612 0.70459 0.71054 0.71884 Alpha virt. eigenvalues -- 0.72614 0.73205 0.73698 0.74467 0.75660 Alpha virt. eigenvalues -- 0.76688 0.77360 0.78791 0.79294 0.80319 Alpha virt. eigenvalues -- 0.81138 0.81852 0.82468 0.82905 0.83045 Alpha virt. eigenvalues -- 0.83353 0.83968 0.84965 0.85600 0.85845 Alpha virt. eigenvalues -- 0.86458 0.86701 0.86838 0.87466 0.88108 Alpha virt. eigenvalues -- 0.88621 0.89037 0.89161 0.89658 0.90047 Alpha virt. eigenvalues -- 0.90516 0.90793 0.91175 0.91611 0.92580 Alpha virt. eigenvalues -- 0.92678 0.93214 0.93654 0.94158 0.94521 Alpha virt. eigenvalues -- 0.95593 0.95767 0.96215 0.96727 0.97462 Alpha virt. eigenvalues -- 0.98407 0.98511 0.99290 0.99799 1.00788 Alpha virt. eigenvalues -- 1.01105 1.02038 1.02308 1.03197 1.05152 Alpha virt. eigenvalues -- 1.06362 1.06819 1.07918 1.09378 1.10106 Alpha virt. eigenvalues -- 1.11265 1.11767 1.12830 1.14416 1.16374 Alpha virt. eigenvalues -- 1.16863 1.17988 1.19698 1.22527 1.23071 Alpha virt. eigenvalues -- 1.25509 1.26439 1.28937 1.29852 1.33057 Alpha virt. eigenvalues -- 1.35089 1.36794 1.38181 1.40832 1.41649 Alpha virt. eigenvalues -- 1.42306 1.43803 1.44803 1.45963 1.46765 Alpha virt. eigenvalues -- 1.47872 1.49734 1.50399 1.51444 1.52968 Alpha virt. eigenvalues -- 1.54531 1.55571 1.57032 1.59161 1.60792 Alpha virt. eigenvalues -- 1.61376 1.63433 1.64883 1.66441 1.67532 Alpha virt. eigenvalues -- 1.69317 1.70995 1.71347 1.72159 1.73237 Alpha virt. eigenvalues -- 1.73796 1.74645 1.75392 1.77312 1.77908 Alpha virt. eigenvalues -- 1.78965 1.79291 1.80244 1.81229 1.81762 Alpha virt. eigenvalues -- 1.82442 1.83696 1.84639 1.84989 1.85879 Alpha virt. eigenvalues -- 1.86441 1.86880 1.89007 1.89711 1.90380 Alpha virt. eigenvalues -- 1.90930 1.91457 1.92239 1.93853 1.94111 Alpha virt. eigenvalues -- 1.94969 1.95246 1.96391 1.97334 1.98142 Alpha virt. eigenvalues -- 1.99211 2.00041 2.00681 2.01645 2.02160 Alpha virt. eigenvalues -- 2.03698 2.04730 2.05315 2.05777 2.06630 Alpha virt. eigenvalues -- 2.07590 2.07683 2.08309 2.08915 2.10025 Alpha virt. eigenvalues -- 2.10751 2.11605 2.12914 2.13127 2.13577 Alpha virt. eigenvalues -- 2.14130 2.14318 2.14617 2.15660 2.16132 Alpha virt. eigenvalues -- 2.17431 2.17924 2.18702 2.19480 2.20394 Alpha virt. eigenvalues -- 2.22007 2.22157 2.23278 2.25022 2.25120 Alpha virt. eigenvalues -- 2.26195 2.27187 2.27873 2.29407 2.30345 Alpha virt. eigenvalues -- 2.30663 2.31620 2.32658 2.33181 2.34631 Alpha virt. eigenvalues -- 2.36230 2.36589 2.37612 2.38322 2.39442 Alpha virt. eigenvalues -- 2.39947 2.40256 2.42442 2.42898 2.44080 Alpha virt. eigenvalues -- 2.45572 2.46087 2.46929 2.48300 2.48942 Alpha virt. eigenvalues -- 2.49869 2.50594 2.51250 2.52025 2.52558 Alpha virt. eigenvalues -- 2.53998 2.55384 2.55750 2.57802 2.58847 Alpha virt. eigenvalues -- 2.60317 2.60685 2.61779 2.61989 2.62528 Alpha virt. eigenvalues -- 2.64563 2.65738 2.66214 2.67115 2.67706 Alpha virt. eigenvalues -- 2.69081 2.69480 2.70251 2.71045 2.72371 Alpha virt. eigenvalues -- 2.73261 2.73743 2.75345 2.76611 2.76942 Alpha virt. eigenvalues -- 2.78084 2.79096 2.79932 2.80827 2.81109 Alpha virt. eigenvalues -- 2.82286 2.82450 2.83431 2.83810 2.84905 Alpha virt. eigenvalues -- 2.86016 2.87629 2.87829 2.88438 2.89114 Alpha virt. eigenvalues -- 2.89515 2.89967 2.91496 2.92244 2.93798 Alpha virt. eigenvalues -- 2.95290 2.96194 2.97347 2.99586 3.01060 Alpha virt. eigenvalues -- 3.02110 3.05868 3.07301 3.08678 3.12598 Alpha virt. eigenvalues -- 3.20310 3.23375 3.23980 3.25559 3.25943 Alpha virt. eigenvalues -- 3.28132 3.30922 3.31895 3.33535 3.34884 Alpha virt. eigenvalues -- 3.35986 3.37265 3.40169 3.43215 3.43400 Alpha virt. eigenvalues -- 3.44331 3.45260 3.45950 3.46236 3.47190 Alpha virt. eigenvalues -- 3.48054 3.48667 3.49966 3.50700 3.52504 Alpha virt. eigenvalues -- 3.52809 3.54693 3.55765 3.58020 3.58566 Alpha virt. eigenvalues -- 3.93825 4.00380 4.12208 4.20122 4.25466 Alpha virt. eigenvalues -- 4.36414 4.36858 4.39322 4.43584 4.48314 Alpha virt. eigenvalues -- 4.50696 4.56513 4.58519 4.60655 4.63111 Alpha virt. eigenvalues -- 4.65682 4.67224 4.75772 4.77416 4.82938 Alpha virt. eigenvalues -- 4.86097 4.86737 4.94244 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.198259 2 C -0.241851 3 C -0.065544 4 C 0.114537 5 C 0.017843 6 C -0.315582 7 C -0.329049 8 C -0.234721 9 C -0.172491 10 H 0.086354 11 C 0.437746 12 C -0.025895 13 C -0.025088 14 C -0.221362 15 C -0.337103 16 H 0.120362 17 C -0.293951 18 C -0.151357 19 C -0.188873 20 C -0.177354 21 O -0.489388 22 H 0.093568 23 H 0.109427 24 H 0.134552 25 H 0.103972 26 H 0.087561 27 H 0.105243 28 H 0.100128 29 H 0.106593 30 H 0.103812 31 H 0.104504 32 H 0.103548 33 H 0.126781 34 H 0.108322 35 H 0.109301 36 H 0.121076 37 H 0.108385 38 H 0.103588 39 H 0.122616 40 H 0.092256 41 H 0.100179 42 H 0.100081 43 H 0.112208 44 H 0.110246 45 H 0.109027 46 S 0.068414 47 S 0.112456 48 C -0.333439 49 C -0.342617 50 H 0.152644 51 H 0.151748 52 H 0.150823 53 H 0.154024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004736 2 C -0.003327 3 C 0.022017 4 C 0.114537 5 C 0.017843 6 C -0.003618 7 C -0.017186 8 C 0.000382 9 C -0.086138 11 C 0.437746 12 C -0.025895 13 C 0.095274 14 C 0.009015 15 C -0.005623 17 C -0.293951 18 C 0.060616 19 C 0.025999 20 C 0.022907 21 O -0.489388 46 S 0.068414 47 S 0.112456 48 C -0.029047 49 C -0.037770 Electronic spatial extent (au): = 7774.1911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9041 Y= 0.4489 Z= -1.6131 Tot= 1.9029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.5009 YY= -144.2364 ZZ= -163.0434 XY= 7.8663 XZ= -3.7831 YZ= -3.9155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7593 YY= 6.0238 ZZ= -12.7832 XY= 7.8663 XZ= -3.7831 YZ= -3.9155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.0524 YYY= -0.3192 ZZZ= -4.3109 XYY= -27.2839 XXY= -27.2648 XXZ= 32.3845 XZZ= 8.7088 YZZ= -1.4665 YYZ= 7.8198 XYZ= 5.3518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6705.1290 YYYY= -2196.3269 ZZZZ= -1498.8401 XXXY= 182.1422 XXXZ= -88.9677 YYYX= 75.5817 YYYZ= -2.7107 ZZZX= -19.8730 ZZZY= -15.6511 XXYY= -1404.8507 XXZZ= -1416.8320 YYZZ= -611.6957 XXYZ= -10.0816 YYXZ= 6.7602 ZZXY= 7.8863 N-N= 2.554567290532D+03 E-N=-8.984505641881D+03 KE= 1.640904506917D+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 -0.005096400 0.012630111 -0.006141157 2 6 -0.001778646 -0.005090272 0.000042158 3 6 -0.003430515 0.011151869 -0.002761729 4 6 0.011496010 -0.013115788 0.003814243 5 6 -0.001883021 -0.001292932 0.003871150 6 6 -0.004071895 0.006567970 -0.002430513 7 6 0.000651273 -0.005576324 0.000242901 8 6 0.006546621 0.006140736 -0.000116752 9 6 0.002486284 0.009600921 -0.004864882 10 1 -0.000357559 0.003555512 0.001703953 11 6 -0.007524896 0.001356407 -0.010592484 12 6 0.002762111 0.002527173 0.004062732 13 6 0.004360349 -0.004227957 0.003725257 14 6 -0.009848369 -0.009416526 0.001909976 15 6 -0.003543391 -0.002596274 0.004008057 16 1 0.002319797 0.003748553 -0.005339291 17 6 0.005794518 -0.001587251 -0.000705166 18 6 0.009547480 0.003274335 -0.001632934 19 6 0.003001271 0.004777002 -0.003516844 20 6 0.004139063 0.001818422 -0.008142699 21 8 0.002800748 -0.008497805 0.018557298 22 1 0.002415996 0.000847384 0.002677875 23 1 0.002384165 -0.002546045 0.002580207 24 1 0.000082088 -0.003909770 0.001414950 25 1 -0.000635038 -0.002335939 -0.000665947 26 1 0.003832139 -0.000343373 0.001651635 27 1 0.002008420 0.000051464 -0.000587140 28 1 -0.000169024 0.000113251 0.000502644 29 1 0.003210650 0.000070416 -0.000389956 30 1 0.001899258 -0.001329882 -0.002350313 31 1 -0.000229743 0.000683280 -0.000578386 32 1 -0.002143703 -0.000085869 -0.001710738 33 1 -0.004220824 -0.002216297 -0.002778623 34 1 -0.003129466 -0.004001057 0.002021560 35 1 0.005693986 -0.000153022 -0.003965140 36 1 0.005356619 0.003460750 -0.003477303 37 1 -0.005942271 -0.002797862 0.003052876 38 1 -0.002631493 -0.001624584 0.001576194 39 1 -0.003030105 -0.001220126 0.001131013 40 1 0.000633776 -0.000345723 0.000258010 41 1 -0.002711090 -0.000516221 0.003967934 42 1 -0.004295276 -0.000052189 0.002518643 43 1 -0.004116506 0.001163063 0.001451432 44 1 -0.000524890 -0.000563743 -0.002315477 45 1 -0.000939173 0.000687897 -0.004200070 46 16 0.002771167 -0.007775035 0.005708852 47 16 -0.007750657 0.019703973 0.002139672 48 6 -0.010158154 -0.008102220 -0.000037664 49 6 0.002105166 -0.003757650 -0.006226212 50 1 0.000106504 0.001710317 -0.002732501 51 1 0.002994649 -0.001649429 0.001586362 52 1 -0.000506568 -0.002608597 0.000863142 53 1 -0.000731434 0.003694957 0.001219192 ------------------------------------------------------------------- Cartesian Forces: Max 0.019703973 RMS 0.004718033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020114027 RMS 0.002867351 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 0.00242 0.00276 0.00321 Eigenvalues --- 0.00338 0.00382 0.00443 0.00484 0.00720 Eigenvalues --- 0.00913 0.00982 0.01148 0.01363 0.01573 Eigenvalues --- 0.01749 0.02023 0.02235 0.02665 0.02811 Eigenvalues --- 0.03134 0.03647 0.03819 0.03903 0.04006 Eigenvalues --- 0.04160 0.04184 0.04298 0.04411 0.04659 Eigenvalues --- 0.04751 0.04833 0.04875 0.04959 0.05012 Eigenvalues --- 0.05075 0.05098 0.05113 0.05121 0.05323 Eigenvalues --- 0.05373 0.05416 0.05465 0.05482 0.05544 Eigenvalues --- 0.05680 0.05871 0.05969 0.06028 0.06339 Eigenvalues --- 0.06436 0.06864 0.06995 0.07181 0.07541 Eigenvalues --- 0.07739 0.07925 0.08054 0.08379 0.08450 Eigenvalues --- 0.08938 0.09106 0.09448 0.09634 0.09885 Eigenvalues --- 0.09983 0.10182 0.10354 0.10445 0.10835 Eigenvalues --- 0.10911 0.11001 0.11274 0.12095 0.12330 Eigenvalues --- 0.12885 0.13881 0.14411 0.15572 0.15906 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16937 Eigenvalues --- 0.18438 0.18790 0.18949 0.20165 0.20905 Eigenvalues --- 0.21058 0.21731 0.22184 0.23176 0.24450 Eigenvalues --- 0.24678 0.24840 0.24893 0.25129 0.25441 Eigenvalues --- 0.25501 0.25693 0.26105 0.26681 0.27025 Eigenvalues --- 0.27436 0.27591 0.27780 0.28018 0.28783 Eigenvalues --- 0.29052 0.29301 0.29467 0.29613 0.30062 Eigenvalues --- 0.32210 0.33269 0.33594 0.33717 0.33757 Eigenvalues --- 0.33805 0.33827 0.33842 0.33962 0.33969 Eigenvalues --- 0.34021 0.34029 0.34055 0.34066 0.34077 Eigenvalues --- 0.34109 0.34115 0.34152 0.34206 0.34221 Eigenvalues --- 0.34340 0.34356 0.34376 0.34383 0.34410 Eigenvalues --- 0.34541 0.34877 0.34990 0.35148 0.35182 Eigenvalues --- 0.35594 0.53867 0.88172 RFO step: Lambda=-1.90732112D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08705574 RMS(Int)= 0.00155869 Iteration 2 RMS(Cart)= 0.00442202 RMS(Int)= 0.00033140 Iteration 3 RMS(Cart)= 0.00000932 RMS(Int)= 0.00033139 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89681 0.01221 0.00000 0.04330 0.04318 2.93999 R2 2.90721 0.00118 0.00000 0.00944 0.00953 2.91674 R3 2.07238 -0.00138 0.00000 -0.00384 -0.00384 2.06853 R4 2.06689 -0.00184 0.00000 -0.00508 -0.00508 2.06180 R5 2.88159 0.00001 0.00000 -0.00291 -0.00306 2.87852 R6 2.05874 0.00059 0.00000 0.00159 0.00159 2.06033 R7 2.06959 0.00101 0.00000 0.00280 0.00280 2.07239 R8 2.95418 0.00096 0.00000 0.00398 0.00389 2.95807 R9 2.96866 -0.00652 0.00000 -0.02336 -0.02310 2.94557 R10 2.07395 0.00000 0.00000 0.00001 0.00001 2.07395 R11 2.87112 0.00320 0.00000 0.00911 0.00866 2.87978 R12 2.54013 -0.00673 0.00000 -0.00979 -0.01030 2.52983 R13 2.92621 0.00027 0.00000 0.00092 0.00092 2.92713 R14 2.90458 -0.00310 0.00000 -0.01010 -0.01010 2.89448 R15 2.06700 -0.00077 0.00000 -0.00212 -0.00212 2.06489 R16 2.07146 0.00033 0.00000 0.00091 0.00091 2.07237 R17 2.07281 -0.00162 0.00000 -0.00450 -0.00450 2.06830 R18 2.05434 0.00238 0.00000 0.00642 0.00642 2.06077 R19 2.07200 -0.00070 0.00000 -0.00194 -0.00194 2.07006 R20 2.07218 -0.00092 0.00000 -0.00257 -0.00257 2.06961 R21 2.92896 -0.00359 0.00000 -0.01461 -0.01410 2.91485 R22 2.08021 -0.00245 0.00000 -0.00690 -0.00690 2.07331 R23 2.05692 0.00064 0.00000 0.00174 0.00174 2.05866 R24 2.05381 0.00058 0.00000 0.00156 0.00156 2.05537 R25 2.82757 0.00341 0.00000 0.01153 0.01106 2.83863 R26 2.95043 -0.00501 0.00000 -0.02105 -0.02056 2.92987 R27 2.33787 -0.02011 0.00000 -0.02233 -0.02233 2.31554 R28 3.03478 -0.00672 0.00000 -0.03329 -0.03258 3.00220 R29 2.93041 -0.00331 0.00000 -0.01122 -0.01122 2.91919 R30 2.95983 0.00030 0.00000 -0.00005 0.00011 2.95994 R31 2.98357 -0.00672 0.00000 -0.02623 -0.02633 2.95725 R32 2.08581 -0.00437 0.00000 -0.01242 -0.01242 2.07339 R33 2.98529 -0.00720 0.00000 -0.02887 -0.02873 2.95656 R34 2.07660 -0.00177 0.00000 -0.00497 -0.00497 2.07163 R35 2.06427 -0.00046 0.00000 -0.00127 -0.00127 2.06299 R36 2.04721 0.00404 0.00000 0.01078 0.01078 2.05800 R37 2.07137 -0.00136 0.00000 -0.00377 -0.00377 2.06760 R38 2.07382 -0.00189 0.00000 -0.00526 -0.00526 2.06856 R39 2.90570 -0.00002 0.00000 0.00154 0.00135 2.90705 R40 3.54370 0.00823 0.00000 0.03359 0.03384 3.57754 R41 3.49686 0.00898 0.00000 0.03216 0.03245 3.52932 R42 2.87121 0.00446 0.00000 0.01471 0.01446 2.88567 R43 2.07598 -0.00285 0.00000 -0.00796 -0.00796 2.06802 R44 2.07811 0.00022 0.00000 0.00063 0.00063 2.07874 R45 2.86991 0.00349 0.00000 0.01316 0.01300 2.88291 R46 2.06643 0.00016 0.00000 0.00044 0.00044 2.06687 R47 2.07295 0.00050 0.00000 0.00139 0.00139 2.07433 R48 2.07624 -0.00109 0.00000 -0.00306 -0.00306 2.07317 R49 2.07742 -0.00167 0.00000 -0.00468 -0.00468 2.07274 R50 3.42124 0.00601 0.00000 0.02557 0.02538 3.44662 R51 3.40937 0.01035 0.00000 0.03802 0.03788 3.44725 R52 2.85428 0.00688 0.00000 0.02281 0.02253 2.87681 R53 2.07074 -0.00118 0.00000 -0.00328 -0.00328 2.06746 R54 2.06761 0.00065 0.00000 0.00180 0.00180 2.06941 R55 2.06984 -0.00041 0.00000 -0.00112 -0.00112 2.06871 R56 2.06733 0.00032 0.00000 0.00089 0.00089 2.06823 A1 1.81689 -0.00239 0.00000 -0.00600 -0.00592 1.81097 A2 1.92115 0.00314 0.00000 0.02626 0.02621 1.94736 A3 1.97144 -0.00022 0.00000 -0.00846 -0.00875 1.96269 A4 1.93125 -0.00141 0.00000 -0.01521 -0.01518 1.91607 A5 1.98172 0.00005 0.00000 -0.01506 -0.01528 1.96645 A6 1.84315 0.00092 0.00000 0.01881 0.01869 1.86184 A7 1.80827 0.00093 0.00000 0.00369 0.00365 1.81192 A8 1.93098 0.00298 0.00000 0.02212 0.02210 1.95308 A9 1.93023 0.00042 0.00000 0.01571 0.01566 1.94590 A10 1.98945 -0.00340 0.00000 -0.03053 -0.03053 1.95892 A11 1.92834 0.00000 0.00000 -0.00017 -0.00031 1.92802 A12 1.87691 -0.00078 0.00000 -0.00889 -0.00934 1.86757 A13 1.79151 0.00081 0.00000 -0.00308 -0.00335 1.78816 A14 1.94330 0.00094 0.00000 -0.00207 -0.00232 1.94098 A15 1.91892 0.00103 0.00000 0.02718 0.02700 1.94591 A16 2.01638 -0.00458 0.00000 -0.03496 -0.03511 1.98127 A17 1.91488 0.00238 0.00000 0.02198 0.02168 1.93656 A18 1.87751 -0.00030 0.00000 -0.00544 -0.00536 1.87215 A19 1.87938 -0.00148 0.00000 -0.00935 -0.00950 1.86988 A20 2.19893 -0.00132 0.00000 0.00156 0.00121 2.20014 A21 2.15413 0.00311 0.00000 0.01430 0.01457 2.16870 A22 1.66476 0.00254 0.00000 0.01263 0.01288 1.67764 A23 1.97438 -0.00531 0.00000 -0.03816 -0.03813 1.93625 A24 1.97082 0.00162 0.00000 0.01541 0.01555 1.98637 A25 1.93099 0.00250 0.00000 0.02682 0.02718 1.95817 A26 2.08217 -0.00604 0.00000 -0.04616 -0.04622 2.03595 A27 1.84268 0.00384 0.00000 0.02392 0.02417 1.86685 A28 1.99299 -0.00192 0.00000 -0.00981 -0.00986 1.98312 A29 1.93026 0.00127 0.00000 0.00754 0.00756 1.93782 A30 1.92998 -0.00347 0.00000 -0.02067 -0.02073 1.90925 A31 1.87113 0.00068 0.00000 0.00615 0.00618 1.87731 A32 1.85360 0.00287 0.00000 0.01526 0.01514 1.86874 A33 1.88078 0.00086 0.00000 0.00307 0.00309 1.88387 A34 1.99299 -0.00224 0.00000 -0.01145 -0.01148 1.98151 A35 1.93747 0.00023 0.00000 0.00067 0.00065 1.93812 A36 1.92724 -0.00270 0.00000 -0.01552 -0.01557 1.91167 A37 1.86550 0.00123 0.00000 0.00774 0.00774 1.87324 A38 1.85885 0.00291 0.00000 0.01737 0.01730 1.87615 A39 1.87620 0.00095 0.00000 0.00319 0.00316 1.87936 A40 2.07975 -0.00106 0.00000 -0.02289 -0.02153 2.05822 A41 1.85672 -0.00206 0.00000 -0.01008 -0.01057 1.84615 A42 1.93773 -0.00032 0.00000 -0.00573 -0.00643 1.93130 A43 1.80872 0.00122 0.00000 0.00718 0.00652 1.81524 A44 1.94865 -0.00016 0.00000 -0.00072 -0.00169 1.94695 A45 1.80302 0.00304 0.00000 0.04357 0.04376 1.84678 A46 2.09547 -0.00326 0.00000 -0.02208 -0.02170 2.07377 A47 2.16698 -0.00085 0.00000 0.00455 0.00356 2.17054 A48 2.01203 0.00423 0.00000 0.01992 0.02035 2.03238 A49 2.14510 0.00622 0.00000 0.02438 0.02405 2.16915 A50 2.05433 0.00103 0.00000 0.00193 0.00179 2.05612 A51 2.07844 -0.00739 0.00000 -0.02953 -0.02956 2.04888 A52 1.99867 0.00220 0.00000 -0.01139 -0.01102 1.98765 A53 1.96863 0.00036 0.00000 0.01078 0.01053 1.97916 A54 1.84022 -0.00309 0.00000 -0.01418 -0.01512 1.82510 A55 1.90474 -0.00286 0.00000 -0.01377 -0.01380 1.89094 A56 1.95293 -0.00154 0.00000 -0.01230 -0.01245 1.94048 A57 1.78688 0.00525 0.00000 0.04714 0.04730 1.83417 A58 2.07301 0.00044 0.00000 -0.02273 -0.02246 2.05055 A59 1.77129 -0.00170 0.00000 0.00693 0.00683 1.77812 A60 2.02894 0.00475 0.00000 0.01254 0.01140 2.04034 A61 1.79687 0.00316 0.00000 0.04240 0.04279 1.83966 A62 1.94222 -0.00659 0.00000 -0.03120 -0.03218 1.91004 A63 1.80010 0.00061 0.00000 0.00980 0.01020 1.81031 A64 2.03540 -0.00383 0.00000 -0.03040 -0.03045 2.00495 A65 1.86051 0.00717 0.00000 0.06622 0.06592 1.92643 A66 1.90431 0.00295 0.00000 0.01117 0.00910 1.91341 A67 1.88697 -0.00408 0.00000 -0.02207 -0.02154 1.86544 A68 1.95037 -0.00319 0.00000 -0.04066 -0.04140 1.90897 A69 1.81037 0.00206 0.00000 0.02762 0.02636 1.83672 A70 1.98143 -0.00037 0.00000 0.00004 0.00005 1.98148 A71 1.94894 -0.00181 0.00000 -0.01161 -0.01174 1.93720 A72 1.93988 -0.00478 0.00000 -0.02728 -0.02742 1.91246 A73 1.87937 0.00143 0.00000 0.00913 0.00914 1.88851 A74 1.84843 0.00329 0.00000 0.02119 0.02120 1.86963 A75 1.85871 0.00283 0.00000 0.01170 0.01142 1.87013 A76 1.96274 -0.00023 0.00000 -0.00740 -0.00697 1.95577 A77 1.90109 -0.00191 0.00000 -0.01808 -0.01820 1.88289 A78 2.00709 -0.00492 0.00000 -0.04253 -0.04256 1.96453 A79 1.83254 0.00190 0.00000 0.03282 0.03226 1.86480 A80 1.88870 0.00312 0.00000 0.02795 0.02722 1.91592 A81 1.86099 0.00278 0.00000 0.01504 0.01409 1.87508 A82 1.96400 -0.00120 0.00000 -0.00648 -0.00637 1.95762 A83 1.95009 -0.00358 0.00000 -0.03757 -0.03740 1.91269 A84 1.92066 -0.00190 0.00000 -0.01916 -0.01927 1.90138 A85 1.90050 0.00426 0.00000 0.03477 0.03449 1.93499 A86 1.87684 0.00217 0.00000 0.02290 0.02268 1.89952 A87 1.84666 0.00061 0.00000 0.00899 0.00776 1.85441 A88 1.92248 -0.00159 0.00000 -0.00101 -0.00152 1.92096 A89 1.94729 -0.00016 0.00000 -0.01749 -0.01741 1.92987 A90 1.90130 0.00023 0.00000 0.00759 0.00759 1.90889 A91 1.94319 -0.00042 0.00000 -0.01167 -0.01185 1.93134 A92 1.89872 0.00130 0.00000 0.00968 0.00988 1.90861 A93 1.84847 0.00078 0.00000 0.01463 0.01468 1.86315 A94 2.02539 -0.00029 0.00000 0.00049 0.00066 2.02605 A95 1.91810 -0.00328 0.00000 -0.02639 -0.02659 1.89151 A96 1.91363 -0.00247 0.00000 -0.02868 -0.02868 1.88495 A97 1.89393 0.00343 0.00000 0.02481 0.02473 1.91866 A98 1.86132 0.00234 0.00000 0.02614 0.02599 1.88731 A99 1.84205 0.00054 0.00000 0.00587 0.00485 1.84690 A100 1.71315 0.00000 0.00000 -0.00268 -0.00209 1.71106 A101 1.70075 -0.00497 0.00000 -0.02505 -0.02438 1.67637 A102 1.88643 -0.00180 0.00000 -0.01095 -0.01112 1.87530 A103 1.90406 0.00263 0.00000 0.01938 0.01932 1.92338 A104 1.91180 -0.00172 0.00000 -0.01963 -0.01945 1.89236 A105 1.94853 -0.00325 0.00000 -0.01651 -0.01642 1.93211 A106 1.93566 0.00338 0.00000 0.01616 0.01614 1.95179 A107 1.87714 0.00078 0.00000 0.01149 0.01157 1.88871 A108 1.86213 0.00359 0.00000 0.02007 0.01990 1.88203 A109 1.91547 0.00059 0.00000 0.01113 0.01124 1.92671 A110 1.91643 -0.00355 0.00000 -0.02944 -0.02932 1.88711 A111 1.95314 -0.00247 0.00000 -0.01932 -0.01919 1.93395 A112 1.93575 0.00050 0.00000 0.00937 0.00942 1.94517 A113 1.88111 0.00124 0.00000 0.00746 0.00749 1.88860 D1 0.16637 -0.00105 0.00000 -0.01282 -0.01288 0.15349 D2 -1.97261 0.00087 0.00000 0.00968 0.00972 -1.96289 D3 2.23282 -0.00033 0.00000 -0.00344 -0.00351 2.22931 D4 -1.90390 0.00039 0.00000 -0.00446 -0.00445 -1.90835 D5 2.24030 0.00231 0.00000 0.01804 0.01815 2.25845 D6 0.16256 0.00112 0.00000 0.00492 0.00491 0.16747 D7 2.32395 -0.00273 0.00000 -0.04037 -0.04040 2.28355 D8 0.18496 -0.00081 0.00000 -0.01788 -0.01779 0.16717 D9 -1.89278 -0.00201 0.00000 -0.03099 -0.03103 -1.92382 D10 -0.66207 0.00141 0.00000 0.01176 0.01183 -0.65024 D11 1.50540 -0.00307 0.00000 -0.03324 -0.03323 1.47217 D12 -2.69874 -0.00218 0.00000 -0.02368 -0.02366 -2.72240 D13 1.40127 0.00308 0.00000 0.03182 0.03186 1.43313 D14 -2.71444 -0.00141 0.00000 -0.01318 -0.01320 -2.72764 D15 -0.63540 -0.00052 0.00000 -0.00362 -0.00363 -0.63903 D16 -2.81295 0.00330 0.00000 0.03516 0.03516 -2.77780 D17 -0.64548 -0.00119 0.00000 -0.00983 -0.00991 -0.65539 D18 1.43356 -0.00029 0.00000 -0.00027 -0.00033 1.43323 D19 0.40786 -0.00015 0.00000 0.00992 0.00993 0.41779 D20 -2.40361 -0.00177 0.00000 -0.01303 -0.01293 -2.41654 D21 2.50757 0.00226 0.00000 0.02285 0.02268 2.53025 D22 -0.30390 0.00064 0.00000 -0.00011 -0.00018 -0.30408 D23 -1.65991 -0.00116 0.00000 -0.01043 -0.01034 -1.67025 D24 1.81181 -0.00277 0.00000 -0.03338 -0.03320 1.77861 D25 0.86696 0.00086 0.00000 0.00409 0.00411 0.87107 D26 -1.14301 -0.00166 0.00000 -0.02109 -0.02105 -1.16406 D27 3.04855 -0.00400 0.00000 -0.03582 -0.03575 3.01281 D28 -1.25130 0.00167 0.00000 0.02816 0.02776 -1.22354 D29 3.02191 -0.00085 0.00000 0.00298 0.00260 3.02451 D30 0.93029 -0.00320 0.00000 -0.01175 -0.01210 0.91820 D31 2.90651 0.00348 0.00000 0.04320 0.04329 2.94980 D32 0.89655 0.00096 0.00000 0.01802 0.01813 0.91468 D33 -1.19508 -0.00138 0.00000 0.00329 0.00343 -1.19164 D34 -0.61855 -0.00029 0.00000 -0.01764 -0.01780 -0.63635 D35 1.41381 -0.00094 0.00000 -0.02996 -0.02998 1.38383 D36 -2.91960 0.00138 0.00000 0.01297 0.01252 -2.90707 D37 1.41577 -0.00165 0.00000 -0.04676 -0.04659 1.36918 D38 -2.83505 -0.00230 0.00000 -0.05908 -0.05878 -2.89383 D39 -0.88527 0.00002 0.00000 -0.01615 -0.01627 -0.90154 D40 -2.72213 -0.00193 0.00000 -0.04632 -0.04618 -2.76831 D41 -0.68977 -0.00257 0.00000 -0.05864 -0.05837 -0.74814 D42 1.26001 -0.00026 0.00000 -0.01571 -0.01586 1.24415 D43 -0.78453 -0.00012 0.00000 -0.00990 -0.01010 -0.79463 D44 1.26089 -0.00406 0.00000 -0.03825 -0.03807 1.22282 D45 -2.88058 -0.00127 0.00000 -0.01763 -0.01785 -2.89843 D46 2.03739 0.00045 0.00000 0.00953 0.00924 2.04663 D47 -2.20037 -0.00349 0.00000 -0.01882 -0.01873 -2.21911 D48 -0.05866 -0.00070 0.00000 0.00180 0.00149 -0.05717 D49 3.08268 0.00010 0.00000 0.00208 0.00192 3.08460 D50 0.08937 -0.00118 0.00000 -0.01969 -0.01953 0.06984 D51 0.32014 -0.00077 0.00000 -0.01965 -0.01988 0.30026 D52 -2.67316 -0.00205 0.00000 -0.04143 -0.04134 -2.71451 D53 1.05635 0.00028 0.00000 0.00096 0.00086 1.05721 D54 -1.05577 -0.00020 0.00000 -0.00577 -0.00583 -1.06160 D55 -3.13771 0.00013 0.00000 -0.00117 -0.00119 -3.13891 D56 -0.78768 -0.00144 0.00000 -0.00944 -0.00910 -0.79679 D57 -2.89980 -0.00192 0.00000 -0.01617 -0.01580 -2.91560 D58 1.30144 -0.00158 0.00000 -0.01157 -0.01116 1.29028 D59 -3.06327 0.00170 0.00000 0.01328 0.01293 -3.05033 D60 1.10780 0.00122 0.00000 0.00655 0.00624 1.11404 D61 -0.97414 0.00156 0.00000 0.01116 0.01088 -0.96326 D62 -0.96735 -0.00118 0.00000 -0.00611 -0.00595 -0.97330 D63 -3.07752 -0.00136 0.00000 -0.00854 -0.00835 -3.08587 D64 1.12657 -0.00095 0.00000 -0.00290 -0.00271 1.12386 D65 0.96538 -0.00060 0.00000 -0.00834 -0.00830 0.95708 D66 -1.14479 -0.00078 0.00000 -0.01077 -0.01070 -1.15549 D67 3.05930 -0.00036 0.00000 -0.00513 -0.00506 3.05424 D68 -3.13316 0.00176 0.00000 0.01533 0.01508 -3.11808 D69 1.03985 0.00158 0.00000 0.01290 0.01267 1.05253 D70 -1.03924 0.00200 0.00000 0.01854 0.01832 -1.02093 D71 -2.02983 -0.00249 0.00000 -0.05674 -0.05730 -2.08712 D72 1.22348 -0.00058 0.00000 -0.02099 -0.02091 1.20257 D73 2.19591 -0.00018 0.00000 -0.03627 -0.03671 2.15920 D74 -0.83396 0.00173 0.00000 -0.00052 -0.00033 -0.83429 D75 0.26643 -0.00424 0.00000 -0.08981 -0.09006 0.17637 D76 -2.76345 -0.00233 0.00000 -0.05406 -0.05367 -2.81712 D77 1.65908 0.00040 0.00000 0.01257 0.01262 1.67170 D78 -2.51541 -0.00189 0.00000 0.01484 0.01418 -2.50123 D79 -0.57064 0.00534 0.00000 0.08416 0.08483 -0.48581 D80 -1.34062 -0.00027 0.00000 -0.00508 -0.00517 -1.34580 D81 0.76807 -0.00256 0.00000 -0.00282 -0.00362 0.76445 D82 2.71284 0.00467 0.00000 0.06650 0.06704 2.77988 D83 2.13468 0.00317 0.00000 0.09961 0.09990 2.23457 D84 -0.05782 0.00498 0.00000 0.11900 0.11922 0.06140 D85 -1.99401 0.00036 0.00000 0.06648 0.06701 -1.92699 D86 -1.12011 0.00176 0.00000 0.06538 0.06555 -1.05456 D87 2.97059 0.00357 0.00000 0.08477 0.08487 3.05545 D88 1.03440 -0.00105 0.00000 0.03225 0.03266 1.06706 D89 -0.88754 0.00001 0.00000 -0.01368 -0.01360 -0.90114 D90 -2.84011 -0.00290 0.00000 -0.06019 -0.06025 -2.90036 D91 1.50525 -0.00452 0.00000 -0.08114 -0.08147 1.42378 D92 1.33796 -0.00018 0.00000 -0.01965 -0.01935 1.31861 D93 -0.61461 -0.00309 0.00000 -0.06616 -0.06601 -0.68061 D94 -2.55243 -0.00472 0.00000 -0.08711 -0.08723 -2.63966 D95 -2.98029 0.00365 0.00000 0.02258 0.02285 -2.95744 D96 1.35032 0.00074 0.00000 -0.02394 -0.02380 1.32652 D97 -0.58750 -0.00089 0.00000 -0.04489 -0.04502 -0.63252 D98 1.15480 0.00008 0.00000 -0.02557 -0.02547 1.12933 D99 -0.97386 -0.00015 0.00000 -0.02880 -0.02862 -1.00248 D100 -3.04674 0.00065 0.00000 -0.01775 -0.01773 -3.06448 D101 -1.08755 -0.00080 0.00000 -0.00756 -0.00775 -1.09530 D102 3.06698 -0.00103 0.00000 -0.01079 -0.01090 3.05607 D103 0.99409 -0.00023 0.00000 0.00025 -0.00001 0.99408 D104 3.12389 -0.00048 0.00000 -0.01171 -0.01162 3.11227 D105 0.99523 -0.00071 0.00000 -0.01494 -0.01478 0.98046 D106 -1.07765 0.00009 0.00000 -0.00389 -0.00389 -1.08154 D107 -1.44802 0.00040 0.00000 0.04576 0.04540 -1.40262 D108 0.70848 0.00208 0.00000 0.05773 0.05718 0.76565 D109 2.72571 -0.00055 0.00000 0.03339 0.03316 2.75887 D110 0.73527 0.00006 0.00000 0.01427 0.01452 0.74979 D111 2.89176 0.00174 0.00000 0.02624 0.02630 2.91806 D112 -1.37418 -0.00089 0.00000 0.00189 0.00228 -1.37190 D113 2.77269 -0.00103 0.00000 0.01911 0.01919 2.79188 D114 -1.35400 0.00065 0.00000 0.03108 0.03097 -1.32303 D115 0.66324 -0.00198 0.00000 0.00673 0.00695 0.67019 D116 -0.30862 0.00242 0.00000 0.03232 0.03250 -0.27611 D117 -2.40322 -0.00123 0.00000 -0.01670 -0.01624 -2.41946 D118 1.89842 0.00035 0.00000 -0.01553 -0.01466 1.88376 D119 1.62987 0.00266 0.00000 0.05914 0.05899 1.68886 D120 -0.46473 -0.00099 0.00000 0.01012 0.01025 -0.45449 D121 -2.44628 0.00060 0.00000 0.01129 0.01182 -2.43446 D122 -2.73571 0.00239 0.00000 0.07938 0.07849 -2.65722 D123 1.45287 -0.00126 0.00000 0.03036 0.02975 1.48262 D124 -0.52868 0.00032 0.00000 0.03153 0.03133 -0.49735 D125 0.69724 0.00104 0.00000 0.04680 0.04696 0.74420 D126 2.72108 0.00205 0.00000 0.07149 0.07108 2.79216 D127 -1.47507 0.00099 0.00000 0.04958 0.04973 -1.42534 D128 -3.13933 -0.00069 0.00000 -0.01400 -0.01359 3.13027 D129 -1.11548 0.00032 0.00000 0.01069 0.01053 -1.10495 D130 0.97155 -0.00074 0.00000 -0.01122 -0.01081 0.96073 D131 -1.22381 0.00067 0.00000 0.02716 0.02732 -1.19649 D132 0.80004 0.00168 0.00000 0.05185 0.05144 0.85148 D133 2.88707 0.00061 0.00000 0.02994 0.03009 2.91716 D134 -0.93586 0.00098 0.00000 -0.01003 -0.00993 -0.94579 D135 -3.08026 -0.00102 0.00000 -0.02264 -0.02254 -3.10279 D136 1.15688 0.00163 0.00000 0.00153 0.00139 1.15827 D137 -3.00052 0.00223 0.00000 -0.00451 -0.00403 -3.00456 D138 1.13826 0.00023 0.00000 -0.01712 -0.01664 1.12162 D139 -0.90778 0.00288 0.00000 0.00705 0.00729 -0.90049 D140 1.30035 -0.00320 0.00000 -0.04945 -0.04979 1.25056 D141 -0.84405 -0.00521 0.00000 -0.06205 -0.06240 -0.90645 D142 -2.89010 -0.00255 0.00000 -0.03788 -0.03847 -2.92857 D143 2.10148 -0.00309 0.00000 -0.04509 -0.04515 2.05633 D144 -2.07584 -0.00328 0.00000 -0.04481 -0.04506 -2.12090 D145 -0.07412 0.00231 0.00000 0.00808 0.00831 -0.06582 D146 -2.45828 0.00190 0.00000 0.03361 0.03353 -2.42475 D147 1.61420 0.00336 0.00000 0.05263 0.05289 1.66709 D148 -0.34917 -0.00160 0.00000 -0.00512 -0.00532 -0.35449 D149 1.07145 -0.00110 0.00000 -0.01715 -0.01728 1.05417 D150 -1.09594 0.00071 0.00000 0.01110 0.01096 -1.08498 D151 -3.13045 -0.00031 0.00000 -0.00128 -0.00139 -3.13184 D152 -3.03975 -0.00341 0.00000 -0.04446 -0.04480 -3.08456 D153 1.07604 -0.00161 0.00000 -0.01621 -0.01656 1.05948 D154 -0.95847 -0.00263 0.00000 -0.02859 -0.02891 -0.98737 D155 -1.04647 0.00055 0.00000 -0.00471 -0.00450 -1.05097 D156 3.06932 0.00235 0.00000 0.02353 0.02374 3.09307 D157 1.03482 0.00134 0.00000 0.01116 0.01140 1.04621 D158 -0.98131 -0.00003 0.00000 0.01102 0.01083 -0.97048 D159 3.13286 0.00176 0.00000 0.02558 0.02564 -3.12469 D160 1.15594 -0.00162 0.00000 -0.00573 -0.00599 1.14995 D161 1.18844 -0.00167 0.00000 -0.02053 -0.02065 1.16780 D162 -0.98057 0.00012 0.00000 -0.00597 -0.00584 -0.98641 D163 -2.95749 -0.00327 0.00000 -0.03728 -0.03747 -2.99496 D164 -3.06417 -0.00017 0.00000 -0.00356 -0.00367 -3.06784 D165 1.05000 0.00163 0.00000 0.01099 0.01114 1.06114 D166 -0.92691 -0.00176 0.00000 -0.02032 -0.02049 -0.94741 D167 0.58585 -0.00249 0.00000 -0.00971 -0.00981 0.57604 D168 -1.53603 0.00098 0.00000 0.00544 0.00553 -1.53050 D169 2.69669 -0.00050 0.00000 -0.00839 -0.00823 2.68846 D170 0.76179 0.00165 0.00000 0.00909 0.00949 0.77129 D171 -1.35762 0.00213 0.00000 0.01391 0.01396 -1.34366 D172 2.86082 0.00240 0.00000 0.01581 0.01584 2.87667 D173 -0.89234 -0.00095 0.00000 -0.00749 -0.00739 -0.89973 D174 1.20297 0.00063 0.00000 0.00775 0.00772 1.21069 D175 -2.97891 0.00088 0.00000 0.01060 0.01062 -2.96830 D176 1.20182 -0.00084 0.00000 -0.00065 -0.00052 1.20129 D177 -2.98606 0.00074 0.00000 0.01459 0.01459 -2.97147 D178 -0.88476 0.00099 0.00000 0.01745 0.01748 -0.86728 D179 -2.98828 0.00027 0.00000 0.01381 0.01394 -2.97434 D180 -0.89297 0.00185 0.00000 0.02905 0.02905 -0.86392 D181 1.20833 0.00210 0.00000 0.03191 0.03194 1.24027 Item Value Threshold Converged? Maximum Force 0.020114 0.000450 NO RMS Force 0.002867 0.000300 NO Maximum Displacement 0.381514 0.001800 NO RMS Displacement 0.089577 0.001200 NO Predicted change in Energy=-1.203741D-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 2.664019 -0.995279 1.824046 2 6 0 1.717354 -1.725548 0.828570 3 6 0 3.330742 0.097723 0.961996 4 6 0 2.094832 -1.142056 -0.526913 5 6 0 3.524524 -0.627249 -0.411746 6 6 0 4.553091 -1.778962 -0.289631 7 6 0 4.015636 0.293473 -1.532980 8 6 0 2.434932 1.370203 0.872850 9 6 0 1.243299 -0.790659 -1.498309 10 1 0 1.639109 -0.333985 -2.402618 11 6 0 0.906497 1.174316 0.803970 12 6 0 0.017069 1.651244 -0.373001 13 6 0 -0.922704 0.517677 -0.969503 14 6 0 -0.252802 -0.837992 -1.372407 15 6 0 0.820376 2.277688 -1.534286 16 1 0 -1.252984 0.971146 -1.912427 17 6 0 -2.258697 0.231916 -0.207097 18 6 0 -2.961541 1.527782 0.232494 19 6 0 -2.043009 2.432105 1.051226 20 6 0 -0.825606 2.829779 0.222280 21 8 0 0.338895 0.750475 1.803782 22 1 0 3.428042 -1.670631 2.221992 23 1 0 2.129960 -0.585938 2.682903 24 1 0 0.667158 -1.560747 1.070740 25 1 0 1.882544 -2.809647 0.838844 26 1 0 4.296186 0.407766 1.381844 27 1 0 4.260351 -2.553759 0.423085 28 1 0 5.534426 -1.399082 0.019102 29 1 0 4.670972 -2.265632 -1.262866 30 1 0 3.375776 1.161496 -1.695244 31 1 0 4.081536 -0.245686 -2.484256 32 1 0 5.017417 0.663643 -1.290386 33 1 0 2.591098 1.911502 1.814310 34 1 0 2.789050 2.035085 0.085886 35 1 0 -0.706109 -1.147442 -2.321375 36 1 0 -0.536163 -1.609604 -0.654002 37 1 0 -3.867697 1.281263 0.794374 38 1 0 -3.293414 2.075133 -0.662108 39 1 0 -1.734919 1.932588 1.974175 40 1 0 -2.591657 3.335252 1.348269 41 1 0 -0.158773 3.465236 0.818187 42 1 0 -1.169250 3.455248 -0.610647 43 1 0 1.484477 1.573366 -2.033206 44 1 0 1.419710 3.123700 -1.184751 45 1 0 0.130343 2.662162 -2.292087 46 16 0 -3.432450 -0.650671 -1.401827 47 16 0 -2.016421 -0.887248 1.268312 48 6 0 -3.603440 -2.216009 -0.481505 49 6 0 -3.520399 -1.884674 1.002021 50 1 0 -2.808605 -2.911234 -0.767594 51 1 0 -4.565257 -2.668776 -0.744402 52 1 0 -4.407418 -1.331629 1.327198 53 1 0 -3.440166 -2.790780 1.610604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4189378 0.1800106 0.1642755 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 2580.7735109182 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 = 2580.6910578189 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= 1.45D-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= 0.999793 -0.019999 -0.003857 -0.000289 Ang= -2.33 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2899 748. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2263 224. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88302280 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.003300024 0.003298150 -0.002726621 2 6 -0.001805761 -0.000000756 -0.000404766 3 6 -0.002277095 0.001179275 -0.001606073 4 6 0.001292319 -0.000029968 0.000403914 5 6 -0.000613805 -0.000360522 0.001389820 6 6 -0.001621413 -0.000139820 -0.000552654 7 6 0.000762466 -0.000460360 0.000978280 8 6 0.006718823 0.003632902 -0.000313034 9 6 -0.001118095 -0.001697783 -0.001641923 10 1 -0.001316413 0.000302588 -0.000579809 11 6 0.000098384 -0.000800486 0.000561332 12 6 -0.001293204 0.001699833 0.002555908 13 6 0.002044736 -0.001042576 0.000260828 14 6 -0.006613128 -0.003403543 0.007054339 15 6 0.000049291 -0.001006441 0.001221440 16 1 0.002142094 0.000340714 -0.002103948 17 6 0.003134388 0.001375743 0.000038787 18 6 0.002401752 0.000158702 -0.001058124 19 6 0.000890521 0.001337547 -0.000851168 20 6 0.002306919 0.000937705 -0.001430260 21 8 -0.001745933 -0.000035871 0.000035831 22 1 0.000339889 -0.000992023 0.000349013 23 1 0.001157070 -0.001531855 0.000839691 24 1 -0.001756849 0.001101129 0.000841660 25 1 -0.000262350 0.000107365 0.000279352 26 1 0.000740767 -0.000997436 0.001159167 27 1 0.000951620 -0.000258934 0.000302873 28 1 0.000921722 -0.000530028 -0.000036435 29 1 -0.000134991 0.000127346 0.000467408 30 1 -0.001259911 0.000445903 -0.000121852 31 1 -0.000369179 0.000248610 -0.000255588 32 1 -0.000145853 -0.000127610 0.000525044 33 1 0.000022024 -0.001257265 -0.001346432 34 1 -0.001449366 -0.000798243 0.000430126 35 1 0.000299453 0.001505410 0.000692966 36 1 0.002045542 0.001606567 0.000710767 37 1 -0.001331594 -0.000479330 0.000177482 38 1 -0.001121940 -0.000079842 0.000847778 39 1 -0.000607281 -0.001247420 0.000681524 40 1 -0.000280767 -0.000390664 0.000935707 41 1 0.000263074 -0.000212226 0.001087025 42 1 -0.000930097 -0.001057216 0.000596190 43 1 0.002340261 0.001011060 -0.001805628 44 1 0.000509341 -0.000014043 -0.000157147 45 1 0.000189980 0.000047820 -0.000462209 46 16 0.002104760 -0.000575131 -0.000416065 47 16 0.000538673 0.001494243 -0.005417984 48 6 -0.004881647 -0.000550986 -0.001121134 49 6 0.000416676 -0.003149230 -0.002514488 50 1 0.000190116 0.000244252 0.000072966 51 1 0.001829357 0.000232488 0.000291479 52 1 -0.000078092 -0.000294155 0.000336956 53 1 -0.000387231 0.001086412 0.000797689 ------------------------------------------------------------------- Cartesian Forces: Max 0.007054339 RMS 0.001637366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009782978 RMS 0.001333563 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.87D-03 DEPred=-1.20D-02 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 5.0454D-01 1.5266D+00 Trust test= 7.37D-01 RLast= 5.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00252 0.00276 0.00335 Eigenvalues --- 0.00338 0.00399 0.00450 0.00489 0.00717 Eigenvalues --- 0.00916 0.00967 0.01262 0.01387 0.01614 Eigenvalues --- 0.01734 0.02075 0.02225 0.02689 0.02990 Eigenvalues --- 0.03214 0.03658 0.03929 0.04007 0.04042 Eigenvalues --- 0.04119 0.04216 0.04417 0.04424 0.04659 Eigenvalues --- 0.04739 0.04851 0.04862 0.04955 0.04965 Eigenvalues --- 0.05027 0.05134 0.05159 0.05196 0.05315 Eigenvalues --- 0.05449 0.05563 0.05573 0.05582 0.05630 Eigenvalues --- 0.05745 0.05869 0.05895 0.06073 0.06296 Eigenvalues --- 0.06452 0.06905 0.06928 0.07444 0.07666 Eigenvalues --- 0.07731 0.07996 0.08037 0.08146 0.08431 Eigenvalues --- 0.08854 0.09200 0.09299 0.09527 0.09723 Eigenvalues --- 0.09895 0.10140 0.10335 0.10544 0.10895 Eigenvalues --- 0.10904 0.10993 0.11251 0.12020 0.12401 Eigenvalues --- 0.12763 0.13799 0.14348 0.15496 0.15743 Eigenvalues --- 0.15947 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16061 0.16896 Eigenvalues --- 0.18255 0.18683 0.19280 0.20034 0.20862 Eigenvalues --- 0.21091 0.21880 0.22016 0.23426 0.24260 Eigenvalues --- 0.24543 0.24750 0.24903 0.25313 0.25416 Eigenvalues --- 0.25458 0.26053 0.26715 0.27028 0.27272 Eigenvalues --- 0.27575 0.27779 0.28015 0.28657 0.28899 Eigenvalues --- 0.29004 0.29332 0.29590 0.29967 0.30485 Eigenvalues --- 0.32201 0.33246 0.33577 0.33717 0.33754 Eigenvalues --- 0.33790 0.33828 0.33842 0.33960 0.33971 Eigenvalues --- 0.34023 0.34033 0.34053 0.34070 0.34077 Eigenvalues --- 0.34111 0.34124 0.34150 0.34206 0.34219 Eigenvalues --- 0.34343 0.34356 0.34372 0.34380 0.34420 Eigenvalues --- 0.34567 0.34924 0.34993 0.35169 0.35230 Eigenvalues --- 0.36021 0.53819 0.87519 RFO step: Lambda=-4.65071774D-03 EMin= 2.29962460D-03 Quartic linear search produced a step of -0.07472. Iteration 1 RMS(Cart)= 0.06199874 RMS(Int)= 0.00106105 Iteration 2 RMS(Cart)= 0.00145978 RMS(Int)= 0.00009323 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00009323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93999 -0.00069 -0.00323 0.01529 0.01207 2.95206 R2 2.91674 0.00164 -0.00071 0.01078 0.01005 2.92679 R3 2.06853 -0.00080 0.00029 -0.00317 -0.00288 2.06565 R4 2.06180 -0.00059 0.00038 -0.00292 -0.00254 2.05927 R5 2.87852 0.00125 0.00023 0.00244 0.00267 2.88119 R6 2.06033 -0.00197 -0.00012 -0.00461 -0.00473 2.05561 R7 2.07239 0.00020 -0.00021 0.00129 0.00108 2.07347 R8 2.95807 0.00341 -0.00029 0.01273 0.01246 2.97053 R9 2.94557 0.00593 0.00173 0.01415 0.01581 2.96137 R10 2.07395 -0.00057 0.00000 -0.00151 -0.00151 2.07245 R11 2.87978 0.00073 -0.00065 0.00271 0.00198 2.88175 R12 2.52983 0.00149 0.00077 0.00114 0.00193 2.53177 R13 2.92713 -0.00029 -0.00007 -0.00068 -0.00075 2.92638 R14 2.89448 0.00047 0.00075 -0.00132 -0.00057 2.89391 R15 2.06489 -0.00081 0.00016 -0.00270 -0.00254 2.06235 R16 2.07237 -0.00050 -0.00007 -0.00106 -0.00112 2.07124 R17 2.06830 0.00025 0.00034 -0.00057 -0.00023 2.06807 R18 2.06077 -0.00132 -0.00048 -0.00160 -0.00208 2.05869 R19 2.07006 -0.00015 0.00014 -0.00094 -0.00079 2.06927 R20 2.06961 0.00016 0.00019 -0.00029 -0.00009 2.06952 R21 2.91485 0.00122 0.00105 -0.00317 -0.00210 2.91275 R22 2.07331 -0.00045 0.00052 -0.00310 -0.00259 2.07072 R23 2.05866 -0.00024 -0.00013 -0.00014 -0.00027 2.05839 R24 2.05537 -0.00099 -0.00012 -0.00209 -0.00221 2.05316 R25 2.83863 0.00001 -0.00083 0.00533 0.00450 2.84312 R26 2.92987 0.00178 0.00154 -0.00275 -0.00125 2.92862 R27 2.31554 0.00029 0.00167 -0.00581 -0.00414 2.31140 R28 3.00220 0.00295 0.00243 -0.00215 0.00038 3.00258 R29 2.91919 -0.00048 0.00084 -0.00464 -0.00380 2.91539 R30 2.95994 0.00091 -0.00001 0.00550 0.00550 2.96544 R31 2.95725 0.00978 0.00197 0.02540 0.02744 2.98469 R32 2.07339 -0.00020 0.00093 -0.00394 -0.00301 2.07038 R33 2.95656 0.00800 0.00215 0.01995 0.02211 2.97867 R34 2.07163 -0.00125 0.00037 -0.00466 -0.00429 2.06735 R35 2.06299 -0.00166 0.00010 -0.00466 -0.00456 2.05843 R36 2.05800 -0.00303 -0.00081 -0.00465 -0.00545 2.05255 R37 2.06760 0.00020 0.00028 -0.00051 -0.00023 2.06737 R38 2.06856 -0.00001 0.00039 -0.00147 -0.00107 2.06749 R39 2.90705 -0.00009 -0.00010 -0.00232 -0.00242 2.90462 R40 3.57754 0.00099 -0.00253 0.01298 0.01041 3.58796 R41 3.52932 0.00395 -0.00242 0.02543 0.02296 3.55227 R42 2.88567 -0.00011 -0.00108 0.00349 0.00238 2.88805 R43 2.06802 -0.00014 0.00059 -0.00255 -0.00195 2.06607 R44 2.07874 -0.00019 -0.00005 -0.00034 -0.00038 2.07835 R45 2.88291 -0.00064 -0.00097 0.00164 0.00066 2.88357 R46 2.06687 -0.00082 -0.00003 -0.00201 -0.00205 2.06483 R47 2.07433 -0.00061 -0.00010 -0.00123 -0.00134 2.07300 R48 2.07317 0.00001 0.00023 -0.00081 -0.00059 2.07259 R49 2.07274 0.00026 0.00035 -0.00060 -0.00025 2.07249 R50 3.44662 0.00227 -0.00190 0.01410 0.01224 3.45886 R51 3.44725 0.00227 -0.00283 0.02008 0.01727 3.46451 R52 2.87681 0.00031 -0.00168 0.00575 0.00410 2.88091 R53 2.06746 -0.00009 0.00025 -0.00114 -0.00090 2.06656 R54 2.06941 -0.00045 -0.00013 -0.00068 -0.00082 2.06859 R55 2.06871 -0.00021 0.00008 -0.00086 -0.00077 2.06794 R56 2.06823 0.00009 -0.00007 0.00048 0.00041 2.06864 A1 1.81097 0.00001 0.00044 -0.00055 -0.00037 1.81060 A2 1.94736 -0.00012 -0.00196 0.00255 0.00067 1.94803 A3 1.96269 -0.00047 0.00065 -0.00627 -0.00556 1.95714 A4 1.91607 0.00003 0.00113 -0.00570 -0.00453 1.91154 A5 1.96645 -0.00023 0.00114 -0.00692 -0.00567 1.96078 A6 1.86184 0.00073 -0.00140 0.01598 0.01456 1.87640 A7 1.81192 0.00063 -0.00027 0.00201 0.00149 1.81341 A8 1.95308 -0.00098 -0.00165 0.00292 0.00140 1.95448 A9 1.94590 0.00042 -0.00117 0.00482 0.00365 1.94955 A10 1.95892 0.00027 0.00228 -0.00522 -0.00291 1.95601 A11 1.92802 -0.00029 0.00002 0.00074 0.00088 1.92891 A12 1.86757 -0.00004 0.00070 -0.00493 -0.00424 1.86333 A13 1.78816 -0.00080 0.00025 -0.00481 -0.00459 1.78357 A14 1.94098 0.00175 0.00017 0.01395 0.01409 1.95507 A15 1.94591 -0.00024 -0.00202 0.01009 0.00816 1.95408 A16 1.98127 -0.00005 0.00262 0.00050 0.00308 1.98434 A17 1.93656 0.00022 -0.00162 -0.00316 -0.00477 1.93180 A18 1.87215 -0.00083 0.00040 -0.01511 -0.01472 1.85744 A19 1.86988 -0.00048 0.00071 -0.01261 -0.01223 1.85765 A20 2.20014 0.00238 -0.00009 0.02154 0.02165 2.22179 A21 2.16870 -0.00178 -0.00109 -0.00082 -0.00211 2.16659 A22 1.67764 -0.00067 -0.00096 0.00048 -0.00063 1.67701 A23 1.93625 0.00044 0.00285 -0.01144 -0.00854 1.92771 A24 1.98637 0.00062 -0.00116 0.01354 0.01243 1.99880 A25 1.95817 0.00029 -0.00203 0.00450 0.00250 1.96067 A26 2.03595 0.00032 0.00345 -0.00927 -0.00578 2.03016 A27 1.86685 -0.00087 -0.00181 0.00168 -0.00019 1.86666 A28 1.98312 -0.00064 0.00074 -0.00573 -0.00500 1.97813 A29 1.93782 -0.00126 -0.00056 -0.00603 -0.00661 1.93121 A30 1.90925 0.00063 0.00155 -0.00164 -0.00009 1.90916 A31 1.87731 0.00093 -0.00046 0.00571 0.00523 1.88254 A32 1.86874 0.00027 -0.00113 0.00796 0.00684 1.87558 A33 1.88387 0.00015 -0.00023 0.00055 0.00031 1.88418 A34 1.98151 -0.00026 0.00086 -0.00394 -0.00309 1.97842 A35 1.93812 -0.00066 -0.00005 -0.00432 -0.00438 1.93375 A36 1.91167 0.00065 0.00116 -0.00053 0.00063 1.91230 A37 1.87324 0.00048 -0.00058 0.00446 0.00387 1.87711 A38 1.87615 -0.00002 -0.00129 0.00635 0.00506 1.88121 A39 1.87936 -0.00019 -0.00024 -0.00154 -0.00178 1.87758 A40 2.05822 0.00208 0.00161 -0.00291 -0.00160 2.05663 A41 1.84615 0.00025 0.00079 0.00427 0.00517 1.85132 A42 1.93130 -0.00151 0.00048 -0.01219 -0.01169 1.91961 A43 1.81524 -0.00091 -0.00049 -0.00473 -0.00516 1.81008 A44 1.94695 -0.00084 0.00013 -0.00354 -0.00335 1.94360 A45 1.84678 0.00101 -0.00327 0.02421 0.02094 1.86772 A46 2.07377 -0.00197 0.00162 -0.02222 -0.02063 2.05314 A47 2.17054 0.00287 -0.00027 0.02582 0.02565 2.19619 A48 2.03238 -0.00095 -0.00152 -0.00383 -0.00540 2.02698 A49 2.16915 -0.00140 -0.00180 0.01050 0.00839 2.17754 A50 2.05612 -0.00014 -0.00013 -0.00078 -0.00139 2.05473 A51 2.04888 0.00155 0.00221 -0.00324 -0.00150 2.04738 A52 1.98765 -0.00061 0.00082 -0.01173 -0.01089 1.97676 A53 1.97916 -0.00008 -0.00079 0.00921 0.00853 1.98768 A54 1.82510 0.00217 0.00113 0.01870 0.01993 1.84504 A55 1.89094 0.00158 0.00103 0.00369 0.00465 1.89559 A56 1.94048 -0.00039 0.00093 -0.00318 -0.00227 1.93820 A57 1.83417 -0.00293 -0.00353 -0.01717 -0.02074 1.81344 A58 2.05055 -0.00226 0.00168 -0.01123 -0.00966 2.04089 A59 1.77812 0.00046 -0.00051 -0.01397 -0.01462 1.76350 A60 2.04034 -0.00140 -0.00085 0.00351 0.00251 2.04285 A61 1.83966 0.00023 -0.00320 0.01874 0.01571 1.85537 A62 1.91004 0.00487 0.00240 0.02682 0.02919 1.93924 A63 1.81031 -0.00236 -0.00076 -0.02967 -0.03060 1.77971 A64 2.00495 0.00255 0.00228 -0.00006 0.00226 2.00720 A65 1.92643 -0.00085 -0.00493 0.01275 0.00782 1.93425 A66 1.91341 -0.00088 -0.00068 -0.00092 -0.00159 1.91181 A67 1.86544 -0.00044 0.00161 -0.00401 -0.00249 1.86295 A68 1.90897 -0.00170 0.00309 -0.02497 -0.02187 1.88710 A69 1.83672 0.00122 -0.00197 0.01875 0.01685 1.85358 A70 1.98148 0.00011 0.00000 0.00170 0.00170 1.98319 A71 1.93720 -0.00018 0.00088 -0.00545 -0.00459 1.93261 A72 1.91246 -0.00055 0.00205 -0.01052 -0.00848 1.90398 A73 1.88851 0.00003 -0.00068 0.00255 0.00187 1.89038 A74 1.86963 0.00054 -0.00158 0.01108 0.00950 1.87913 A75 1.87013 0.00008 -0.00085 0.00131 0.00044 1.87056 A76 1.95577 -0.00123 0.00052 -0.00995 -0.00956 1.94621 A77 1.88289 -0.00061 0.00136 -0.00946 -0.00818 1.87471 A78 1.96453 0.00528 0.00318 0.03381 0.03708 2.00161 A79 1.86480 0.00021 -0.00241 -0.00205 -0.00447 1.86033 A80 1.91592 -0.00249 -0.00203 -0.01043 -0.01239 1.90353 A81 1.87508 -0.00139 -0.00105 -0.00348 -0.00466 1.87041 A82 1.95762 0.00119 0.00048 -0.00664 -0.00629 1.95134 A83 1.91269 -0.00162 0.00279 -0.02062 -0.01775 1.89495 A84 1.90138 -0.00068 0.00144 -0.01059 -0.00908 1.89230 A85 1.93499 0.00070 -0.00258 0.01746 0.01483 1.94982 A86 1.89952 -0.00020 -0.00169 0.01213 0.01040 1.90992 A87 1.85441 0.00057 -0.00058 0.00893 0.00816 1.86257 A88 1.92096 -0.00052 0.00011 -0.00551 -0.00547 1.91548 A89 1.92987 -0.00040 0.00130 -0.00783 -0.00653 1.92335 A90 1.90889 0.00029 -0.00057 0.00172 0.00119 1.91009 A91 1.93134 0.00081 0.00089 0.00169 0.00258 1.93392 A92 1.90861 -0.00062 -0.00074 -0.00255 -0.00328 1.90533 A93 1.86315 0.00046 -0.00110 0.01305 0.01194 1.87509 A94 2.02605 0.00215 -0.00005 0.01267 0.01245 2.03850 A95 1.89151 -0.00086 0.00199 -0.00537 -0.00366 1.88786 A96 1.88495 -0.00160 0.00214 -0.02750 -0.02538 1.85957 A97 1.91866 0.00030 -0.00185 0.02076 0.01882 1.93748 A98 1.88731 -0.00056 -0.00194 -0.00309 -0.00492 1.88240 A99 1.84690 0.00040 -0.00036 0.00070 0.00031 1.84722 A100 1.71106 0.00139 0.00016 0.00543 0.00524 1.71629 A101 1.67637 0.00051 0.00182 0.00250 0.00396 1.68033 A102 1.87530 -0.00107 0.00083 -0.00925 -0.00855 1.86675 A103 1.92338 0.00029 -0.00144 0.00965 0.00823 1.93161 A104 1.89236 -0.00027 0.00145 -0.01641 -0.01495 1.87741 A105 1.93211 0.00098 0.00123 0.00151 0.00278 1.93489 A106 1.95179 -0.00042 -0.00121 0.00216 0.00083 1.95263 A107 1.88871 0.00047 -0.00086 0.01199 0.01111 1.89982 A108 1.88203 0.00037 -0.00149 0.00738 0.00591 1.88794 A109 1.92671 0.00001 -0.00084 0.00510 0.00423 1.93094 A110 1.88711 -0.00073 0.00219 -0.01744 -0.01521 1.87190 A111 1.93395 -0.00052 0.00143 -0.00717 -0.00579 1.92816 A112 1.94517 0.00043 -0.00070 0.00479 0.00413 1.94930 A113 1.88860 0.00043 -0.00056 0.00704 0.00649 1.89509 D1 0.15349 -0.00006 0.00096 -0.03609 -0.03519 0.11830 D2 -1.96289 -0.00026 -0.00073 -0.03260 -0.03337 -1.99626 D3 2.22931 0.00017 0.00026 -0.03163 -0.03143 2.19788 D4 -1.90835 -0.00006 0.00033 -0.03028 -0.02996 -1.93831 D5 2.25845 -0.00025 -0.00136 -0.02680 -0.02813 2.23032 D6 0.16747 0.00018 -0.00037 -0.02582 -0.02620 0.14127 D7 2.28355 -0.00059 0.00302 -0.04826 -0.04529 2.23826 D8 0.16717 -0.00079 0.00133 -0.04478 -0.04346 0.12371 D9 -1.92382 -0.00035 0.00232 -0.04380 -0.04153 -1.96534 D10 -0.65024 -0.00038 -0.00088 0.02122 0.02034 -0.62989 D11 1.47217 -0.00004 0.00248 0.02591 0.02832 1.50049 D12 -2.72240 -0.00007 0.00177 0.02294 0.02476 -2.69764 D13 1.43313 -0.00049 -0.00238 0.02114 0.01874 1.45187 D14 -2.72764 -0.00015 0.00099 0.02583 0.02672 -2.70092 D15 -0.63903 -0.00018 0.00027 0.02286 0.02316 -0.61587 D16 -2.77780 0.00031 -0.00263 0.03299 0.03038 -2.74742 D17 -0.65539 0.00065 0.00074 0.03768 0.03836 -0.61703 D18 1.43323 0.00062 0.00002 0.03471 0.03479 1.46802 D19 0.41779 0.00115 -0.00074 0.04227 0.04145 0.45923 D20 -2.41654 0.00118 0.00097 0.01635 0.01721 -2.39933 D21 2.53025 0.00050 -0.00169 0.04425 0.04251 2.57276 D22 -0.30408 0.00053 0.00001 0.01834 0.01828 -0.28580 D23 -1.67025 0.00044 0.00077 0.03509 0.03585 -1.63440 D24 1.77861 0.00047 0.00248 0.00917 0.01162 1.79023 D25 0.87107 0.00088 -0.00031 0.00844 0.00811 0.87918 D26 -1.16406 0.00074 0.00157 0.00676 0.00827 -1.15579 D27 3.01281 0.00111 0.00267 0.00347 0.00611 3.01891 D28 -1.22354 -0.00070 -0.00207 -0.00555 -0.00752 -1.23106 D29 3.02451 -0.00084 -0.00019 -0.00724 -0.00736 3.01715 D30 0.91820 -0.00047 0.00090 -0.01053 -0.00952 0.90867 D31 2.94980 0.00025 -0.00323 0.01606 0.01286 2.96266 D32 0.91468 0.00011 -0.00135 0.01437 0.01302 0.92769 D33 -1.19164 0.00048 -0.00026 0.01108 0.01086 -1.18079 D34 -0.63635 -0.00097 0.00133 -0.04275 -0.04136 -0.67771 D35 1.38383 -0.00076 0.00224 -0.04731 -0.04506 1.33877 D36 -2.90707 -0.00017 -0.00094 -0.02249 -0.02340 -2.93048 D37 1.36918 -0.00086 0.00348 -0.03928 -0.03578 1.33340 D38 -2.89383 -0.00065 0.00439 -0.04384 -0.03948 -2.93331 D39 -0.90154 -0.00005 0.00122 -0.01902 -0.01783 -0.91937 D40 -2.76831 -0.00121 0.00345 -0.05385 -0.05031 -2.81863 D41 -0.74814 -0.00100 0.00436 -0.05841 -0.05402 -0.80215 D42 1.24415 -0.00040 0.00119 -0.03360 -0.03236 1.21179 D43 -0.79463 -0.00107 0.00075 -0.03177 -0.03088 -0.82551 D44 1.22282 -0.00083 0.00284 -0.04298 -0.04002 1.18279 D45 -2.89843 -0.00151 0.00133 -0.04436 -0.04287 -2.94131 D46 2.04663 -0.00019 -0.00069 -0.00145 -0.00228 2.04435 D47 -2.21911 0.00006 0.00140 -0.01266 -0.01143 -2.23053 D48 -0.05717 -0.00063 -0.00011 -0.01404 -0.01428 -0.07145 D49 3.08460 0.00199 -0.00014 0.04141 0.04137 3.12597 D50 0.06984 0.00259 0.00146 0.04412 0.04567 0.11551 D51 0.30026 0.00163 0.00149 0.01217 0.01367 0.31393 D52 -2.71451 0.00222 0.00309 0.01489 0.01797 -2.69653 D53 1.05721 -0.00044 -0.00006 -0.00283 -0.00294 1.05427 D54 -1.06160 -0.00026 0.00044 -0.00168 -0.00130 -1.06290 D55 -3.13891 -0.00008 0.00009 0.00239 0.00242 -3.13648 D56 -0.79679 -0.00003 0.00068 0.00040 0.00111 -0.79568 D57 -2.91560 0.00016 0.00118 0.00155 0.00275 -2.91285 D58 1.29028 0.00034 0.00083 0.00563 0.00647 1.29676 D59 -3.05033 0.00002 -0.00097 0.00789 0.00696 -3.04337 D60 1.11404 0.00020 -0.00047 0.00904 0.00860 1.12265 D61 -0.96326 0.00039 -0.00081 0.01312 0.01233 -0.95093 D62 -0.97330 0.00012 0.00044 0.00075 0.00127 -0.97203 D63 -3.08587 0.00017 0.00062 0.00095 0.00164 -3.08423 D64 1.12386 0.00039 0.00020 0.00586 0.00613 1.12999 D65 0.95708 -0.00011 0.00062 0.00476 0.00531 0.96239 D66 -1.15549 -0.00006 0.00080 0.00496 0.00568 -1.14981 D67 3.05424 0.00016 0.00038 0.00987 0.01017 3.06441 D68 -3.11808 -0.00021 -0.00113 0.00530 0.00419 -3.11389 D69 1.05253 -0.00016 -0.00095 0.00550 0.00457 1.05709 D70 -1.02093 0.00006 -0.00137 0.01041 0.00905 -1.01188 D71 -2.08712 0.00034 0.00428 -0.00334 0.00102 -2.08610 D72 1.20257 0.00010 0.00156 -0.05579 -0.05420 1.14838 D73 2.15920 -0.00045 0.00274 -0.00372 -0.00091 2.15829 D74 -0.83429 -0.00069 0.00002 -0.05616 -0.05612 -0.89041 D75 0.17637 -0.00076 0.00673 -0.02775 -0.02099 0.15539 D76 -2.81712 -0.00100 0.00401 -0.08020 -0.07620 -2.89332 D77 1.67170 -0.00056 -0.00094 -0.00183 -0.00277 1.66893 D78 -2.50123 0.00003 -0.00106 0.00259 0.00159 -2.49964 D79 -0.48581 0.00051 -0.00634 0.03205 0.02569 -0.46012 D80 -1.34580 0.00010 0.00039 0.00211 0.00253 -1.34327 D81 0.76445 0.00069 0.00027 0.00654 0.00689 0.77134 D82 2.77988 0.00117 -0.00501 0.03599 0.03098 2.81086 D83 2.23457 0.00072 -0.00746 0.05294 0.04551 2.28008 D84 0.06140 -0.00088 -0.00891 0.04992 0.04110 0.10250 D85 -1.92699 0.00137 -0.00501 0.05494 0.04984 -1.87715 D86 -1.05456 0.00083 -0.00490 0.10537 0.10052 -0.95404 D87 3.05545 -0.00077 -0.00634 0.10235 0.09611 -3.13162 D88 1.06706 0.00147 -0.00244 0.10737 0.10485 1.17191 D89 -0.90114 -0.00037 0.00102 -0.00378 -0.00264 -0.90378 D90 -2.90036 0.00010 0.00450 -0.01207 -0.00765 -2.90801 D91 1.42378 0.00325 0.00609 0.03095 0.03700 1.46078 D92 1.31861 0.00034 0.00145 0.00259 0.00420 1.32281 D93 -0.68061 0.00081 0.00493 -0.00569 -0.00082 -0.68143 D94 -2.63966 0.00397 0.00652 0.03733 0.04384 -2.59582 D95 -2.95744 -0.00248 -0.00171 -0.01766 -0.01926 -2.97670 D96 1.32652 -0.00200 0.00178 -0.02595 -0.02427 1.30225 D97 -0.63252 0.00115 0.00336 0.01707 0.02038 -0.61214 D98 1.12933 -0.00047 0.00190 -0.04148 -0.03954 1.08979 D99 -1.00248 -0.00046 0.00214 -0.04195 -0.03976 -1.04224 D100 -3.06448 -0.00010 0.00132 -0.03367 -0.03231 -3.09678 D101 -1.09530 -0.00087 0.00058 -0.03582 -0.03526 -1.13056 D102 3.05607 -0.00086 0.00081 -0.03629 -0.03548 3.02059 D103 0.99408 -0.00050 0.00000 -0.02801 -0.02803 0.96605 D104 3.11227 0.00035 0.00087 -0.02488 -0.02403 3.08824 D105 0.98046 0.00036 0.00110 -0.02534 -0.02425 0.95620 D106 -1.08154 0.00072 0.00029 -0.01706 -0.01680 -1.09834 D107 -1.40262 -0.00093 -0.00339 -0.02142 -0.02483 -1.42745 D108 0.76565 0.00034 -0.00427 0.01120 0.00684 0.77250 D109 2.75887 -0.00044 -0.00248 -0.00474 -0.00721 2.75167 D110 0.74979 -0.00051 -0.00109 -0.02558 -0.02666 0.72313 D111 2.91806 0.00077 -0.00197 0.00704 0.00502 2.92308 D112 -1.37190 -0.00001 -0.00017 -0.00889 -0.00904 -1.38093 D113 2.79188 -0.00051 -0.00143 -0.03263 -0.03397 2.75791 D114 -1.32303 0.00077 -0.00231 -0.00001 -0.00229 -1.32532 D115 0.67019 -0.00001 -0.00052 -0.01595 -0.01635 0.65385 D116 -0.27611 0.00104 -0.00243 0.01645 0.01403 -0.26208 D117 -2.41946 0.00078 0.00121 0.00310 0.00434 -2.41512 D118 1.88376 0.00040 0.00110 -0.00461 -0.00348 1.88028 D119 1.68886 0.00060 -0.00441 0.00606 0.00150 1.69036 D120 -0.45449 0.00034 -0.00077 -0.00729 -0.00819 -0.46268 D121 -2.43446 -0.00004 -0.00088 -0.01500 -0.01601 -2.45047 D122 -2.65722 0.00011 -0.00586 -0.00728 -0.01304 -2.67026 D123 1.48262 -0.00015 -0.00222 -0.02063 -0.02273 1.45989 D124 -0.49735 -0.00053 -0.00234 -0.02834 -0.03055 -0.52790 D125 0.74420 0.00002 -0.00351 0.01295 0.00930 0.75350 D126 2.79216 -0.00080 -0.00531 -0.00115 -0.00645 2.78571 D127 -1.42534 0.00022 -0.00372 0.00842 0.00455 -1.42079 D128 3.13027 0.00050 0.00102 0.02927 0.03051 -3.12241 D129 -1.10495 -0.00032 -0.00079 0.01517 0.01476 -1.09019 D130 0.96073 0.00070 0.00081 0.02474 0.02576 0.98649 D131 -1.19649 0.00161 -0.00204 0.04722 0.04495 -1.15154 D132 0.85148 0.00079 -0.00384 0.03313 0.02919 0.88067 D133 2.91716 0.00181 -0.00225 0.04269 0.04020 2.95736 D134 -0.94579 -0.00149 0.00074 -0.02924 -0.02847 -0.97426 D135 -3.10279 -0.00204 0.00168 -0.03211 -0.03041 -3.13321 D136 1.15827 -0.00144 -0.00010 -0.02543 -0.02553 1.13274 D137 -3.00456 -0.00020 0.00030 -0.01094 -0.01067 -3.01522 D138 1.12162 -0.00075 0.00124 -0.01380 -0.01261 1.10901 D139 -0.90049 -0.00015 -0.00054 -0.00712 -0.00773 -0.90822 D140 1.25056 0.00261 0.00372 -0.00033 0.00345 1.25401 D141 -0.90645 0.00206 0.00466 -0.00319 0.00151 -0.90494 D142 -2.92857 0.00266 0.00287 0.00349 0.00639 -2.92217 D143 2.05633 0.00310 0.00337 -0.00593 -0.00261 2.05373 D144 -2.12090 0.00143 0.00337 -0.02398 -0.02063 -2.14153 D145 -0.06582 -0.00207 -0.00062 -0.03894 -0.03957 -0.10539 D146 -2.42475 0.00044 -0.00251 0.03142 0.02878 -2.39597 D147 1.66709 0.00006 -0.00395 0.02748 0.02349 1.69058 D148 -0.35449 0.00188 0.00040 0.03729 0.03761 -0.31688 D149 1.05417 0.00094 0.00129 0.01869 0.01999 1.07416 D150 -1.08498 0.00054 -0.00082 0.02556 0.02476 -1.06022 D151 -3.13184 0.00003 0.00010 0.01322 0.01333 -3.11850 D152 -3.08456 0.00020 0.00335 -0.00003 0.00324 -3.08131 D153 1.05948 -0.00020 0.00124 0.00685 0.00801 1.06750 D154 -0.98737 -0.00070 0.00216 -0.00550 -0.00341 -0.99078 D155 -1.05097 0.00117 0.00034 0.02801 0.02841 -1.02256 D156 3.09307 0.00077 -0.00177 0.03489 0.03318 3.12625 D157 1.04621 0.00026 -0.00085 0.02254 0.02176 1.06797 D158 -0.97048 0.00049 -0.00081 0.00892 0.00827 -0.96221 D159 -3.12469 -0.00023 -0.00192 -0.01060 -0.01256 -3.13725 D160 1.14995 -0.00056 0.00045 -0.02074 -0.02023 1.12972 D161 1.16780 0.00017 0.00154 -0.00358 -0.00193 1.16586 D162 -0.98641 -0.00055 0.00044 -0.02309 -0.02276 -1.00917 D163 -2.99496 -0.00087 0.00280 -0.03324 -0.03044 -3.02539 D164 -3.06784 0.00084 0.00027 0.01181 0.01220 -3.05564 D165 1.06114 0.00012 -0.00083 -0.00771 -0.00863 1.05251 D166 -0.94741 -0.00021 0.00153 -0.01786 -0.01631 -0.96371 D167 0.57604 0.00164 0.00073 0.02667 0.02741 0.60345 D168 -1.53050 0.00095 -0.00041 0.02489 0.02453 -1.50598 D169 2.68846 0.00037 0.00062 0.01460 0.01534 2.70380 D170 0.77129 -0.00032 -0.00071 -0.01708 -0.01790 0.75339 D171 -1.34366 0.00008 -0.00104 -0.01601 -0.01710 -1.36076 D172 2.87667 -0.00001 -0.00118 -0.01704 -0.01825 2.85841 D173 -0.89973 -0.00035 0.00055 -0.00511 -0.00446 -0.90419 D174 1.21069 -0.00041 -0.00058 0.00153 0.00099 1.21168 D175 -2.96830 0.00006 -0.00079 0.00881 0.00805 -2.96025 D176 1.20129 -0.00009 0.00004 0.00178 0.00186 1.20316 D177 -2.97147 -0.00016 -0.00109 0.00842 0.00731 -2.96416 D178 -0.86728 0.00032 -0.00131 0.01570 0.01437 -0.85291 D179 -2.97434 0.00090 -0.00104 0.01955 0.01858 -2.95576 D180 -0.86392 0.00084 -0.00217 0.02619 0.02403 -0.83989 D181 1.24027 0.00131 -0.00239 0.03347 0.03109 1.27136 Item Value Threshold Converged? Maximum Force 0.009783 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.344041 0.001800 NO RMS Displacement 0.062000 0.001200 NO Predicted change in Energy=-2.761309D-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 2.754732 -1.050138 1.813740 2 6 0 1.840381 -1.805928 0.797326 3 6 0 3.367490 0.098040 0.974116 4 6 0 2.148145 -1.138727 -0.538608 5 6 0 3.564596 -0.584709 -0.428023 6 6 0 4.629636 -1.705368 -0.339193 7 6 0 4.010124 0.367441 -1.541612 8 6 0 2.437384 1.358671 0.935538 9 6 0 1.273310 -0.781872 -1.488479 10 1 0 1.665722 -0.299960 -2.379671 11 6 0 0.917041 1.128388 0.829140 12 6 0 0.025268 1.637524 -0.331582 13 6 0 -0.916130 0.511403 -0.940037 14 6 0 -0.225558 -0.841553 -1.372727 15 6 0 0.813825 2.295098 -1.483053 16 1 0 -1.251358 0.994944 -1.864236 17 6 0 -2.280809 0.240637 -0.199172 18 6 0 -2.974165 1.552420 0.202122 19 6 0 -2.067402 2.434480 1.059689 20 6 0 -0.820256 2.815953 0.267513 21 8 0 0.356329 0.585923 1.771160 22 1 0 3.553925 -1.693033 2.191676 23 1 0 2.195879 -0.681859 2.673702 24 1 0 0.787768 -1.727823 1.060327 25 1 0 2.077685 -2.876407 0.756287 26 1 0 4.329238 0.434593 1.379708 27 1 0 4.364233 -2.499559 0.360710 28 1 0 5.597866 -1.294850 -0.030417 29 1 0 4.756659 -2.164722 -1.324341 30 1 0 3.342488 1.217822 -1.675536 31 1 0 4.072287 -0.157767 -2.500432 32 1 0 5.007458 0.757893 -1.313129 33 1 0 2.557744 1.854282 1.905392 34 1 0 2.787127 2.056252 0.175583 35 1 0 -0.677725 -1.135797 -2.324455 36 1 0 -0.505059 -1.609930 -0.653009 37 1 0 -3.907250 1.309563 0.717593 38 1 0 -3.250702 2.093846 -0.714385 39 1 0 -1.797400 1.914134 1.981776 40 1 0 -2.607137 3.346526 1.342936 41 1 0 -0.151794 3.446585 0.866143 42 1 0 -1.136844 3.435643 -0.580153 43 1 0 1.501727 1.618401 -1.981669 44 1 0 1.381725 3.157098 -1.120713 45 1 0 0.109167 2.664902 -2.233844 46 16 0 -3.434493 -0.627030 -1.432500 47 16 0 -2.147079 -0.870208 1.311365 48 6 0 -3.649941 -2.204578 -0.529665 49 6 0 -3.642400 -1.870253 0.957719 50 1 0 -2.845494 -2.903270 -0.775842 51 1 0 -4.604112 -2.638313 -0.845407 52 1 0 -4.547912 -1.319893 1.230957 53 1 0 -3.583009 -2.772454 1.574824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4203036 0.1753675 0.1608378 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 2566.6202063407 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 = 2566.5383833197 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= 1.47D-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= 0.999959 -0.008930 0.001259 -0.000505 Ang= -1.04 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= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2624 468. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2124 1151. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88434549 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000390015 -0.000359138 0.000115130 2 6 0.001453158 0.000122847 -0.000270246 3 6 -0.000019948 -0.001755551 -0.000823707 4 6 -0.002376863 0.001060402 -0.001428055 5 6 0.000274743 -0.000468108 0.000603123 6 6 -0.000254144 -0.000463335 0.000162269 7 6 0.000315859 0.001245078 0.000082124 8 6 0.003373300 0.000640987 0.000024967 9 6 0.000425449 -0.001430617 -0.001317067 10 1 0.000424105 -0.000276828 -0.000183175 11 6 -0.005005390 -0.005383883 0.002541860 12 6 0.000265065 0.002447552 0.000094288 13 6 0.001049485 -0.000003758 -0.000576389 14 6 -0.000408268 0.001158103 0.000295574 15 6 -0.000112434 -0.000216848 0.000794131 16 1 0.000154967 -0.001368332 -0.000024651 17 6 -0.002084019 0.001007498 0.002346498 18 6 0.000125293 -0.000215325 0.000042031 19 6 -0.000122314 0.000139739 0.001221121 20 6 0.000842721 -0.000169522 0.000011981 21 8 0.001470717 0.000558574 -0.005265607 22 1 -0.000133521 -0.000460451 -0.000495464 23 1 0.000738861 -0.000853989 0.000150513 24 1 0.000881463 -0.000058726 -0.001400279 25 1 0.000250258 0.000410453 0.001081339 26 1 -0.000249630 -0.000371504 0.000580688 27 1 -0.000213680 0.000033874 0.000603838 28 1 0.000333024 -0.000194205 -0.000031123 29 1 -0.000481052 0.000091911 0.000216827 30 1 -0.000668852 0.000845561 0.000568351 31 1 -0.000182419 -0.000056924 -0.000050570 32 1 0.000294274 -0.000101432 0.000514433 33 1 0.000357181 0.000232362 0.000105845 34 1 -0.000226024 0.000657305 0.000488422 35 1 -0.000456410 0.000594719 0.000513535 36 1 -0.000258669 0.000797892 -0.001554979 37 1 0.000784339 0.000344707 -0.000308778 38 1 0.000337163 0.000650072 0.000081560 39 1 -0.000671861 0.000213435 -0.000341188 40 1 -0.000517219 0.000376614 0.000095091 41 1 0.000484603 0.000061866 -0.000448930 42 1 0.000597574 -0.000148287 -0.000495621 43 1 0.001099013 0.000048080 -0.000630548 44 1 0.000277399 0.000262959 0.000328050 45 1 -0.000066703 -0.000049023 0.000788476 46 16 -0.000101844 0.001185082 -0.000450899 47 16 -0.001827930 -0.001682434 0.002156106 48 6 -0.001084417 0.001639604 -0.000807190 49 6 0.000512041 -0.001638382 -0.000709355 50 1 0.000395875 -0.000093700 0.000559391 51 1 0.000590143 0.000361366 -0.000025992 52 1 -0.000028854 0.000327286 0.000056826 53 1 -0.000165592 0.000304372 0.000415425 ------------------------------------------------------------------- Cartesian Forces: Max 0.005383883 RMS 0.001096267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004717748 RMS 0.000900838 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.32D-03 DEPred=-2.76D-03 R= 4.79D-01 Trust test= 4.79D-01 RLast= 3.99D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00275 0.00275 0.00331 Eigenvalues --- 0.00337 0.00397 0.00454 0.00562 0.00716 Eigenvalues --- 0.00910 0.00917 0.01252 0.01398 0.01632 Eigenvalues --- 0.01726 0.02128 0.02327 0.02660 0.03016 Eigenvalues --- 0.03289 0.03566 0.03911 0.03996 0.04035 Eigenvalues --- 0.04125 0.04235 0.04303 0.04467 0.04625 Eigenvalues --- 0.04783 0.04843 0.04868 0.04955 0.04987 Eigenvalues --- 0.05083 0.05141 0.05207 0.05222 0.05384 Eigenvalues --- 0.05470 0.05590 0.05604 0.05640 0.05670 Eigenvalues --- 0.05774 0.05856 0.05875 0.06112 0.06208 Eigenvalues --- 0.06434 0.06883 0.06912 0.07374 0.07606 Eigenvalues --- 0.07827 0.07922 0.08162 0.08195 0.08650 Eigenvalues --- 0.08982 0.09205 0.09352 0.09530 0.09708 Eigenvalues --- 0.09933 0.10096 0.10385 0.10457 0.10876 Eigenvalues --- 0.10973 0.11059 0.11267 0.12013 0.12356 Eigenvalues --- 0.12842 0.13800 0.14780 0.15560 0.15802 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16031 0.16914 Eigenvalues --- 0.18662 0.19009 0.19475 0.20054 0.20798 Eigenvalues --- 0.21122 0.21922 0.22066 0.23472 0.23851 Eigenvalues --- 0.24625 0.24879 0.24974 0.25404 0.25439 Eigenvalues --- 0.25525 0.25972 0.26712 0.27041 0.27398 Eigenvalues --- 0.27563 0.27765 0.27953 0.28777 0.28895 Eigenvalues --- 0.29272 0.29289 0.29599 0.29973 0.31133 Eigenvalues --- 0.32891 0.33273 0.33577 0.33716 0.33755 Eigenvalues --- 0.33766 0.33826 0.33836 0.33958 0.33968 Eigenvalues --- 0.34017 0.34028 0.34043 0.34066 0.34077 Eigenvalues --- 0.34108 0.34115 0.34151 0.34205 0.34223 Eigenvalues --- 0.34338 0.34355 0.34359 0.34380 0.34430 Eigenvalues --- 0.34677 0.34985 0.35140 0.35167 0.35510 Eigenvalues --- 0.35894 0.53840 0.87745 RFO step: Lambda=-1.84695689D-03 EMin= 2.28773284D-03 Quartic linear search produced a step of -0.30747. Iteration 1 RMS(Cart)= 0.05330477 RMS(Int)= 0.00103624 Iteration 2 RMS(Cart)= 0.00174261 RMS(Int)= 0.00034064 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00034064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95206 -0.00167 -0.00371 0.00139 -0.00224 2.94982 R2 2.92679 0.00014 -0.00309 0.00619 0.00319 2.92998 R3 2.06565 -0.00019 0.00089 -0.00225 -0.00137 2.06429 R4 2.05927 -0.00002 0.00078 -0.00153 -0.00075 2.05852 R5 2.88119 -0.00093 -0.00082 0.00110 0.00023 2.88143 R6 2.05561 0.00149 0.00145 -0.00087 0.00059 2.05619 R7 2.07347 -0.00038 -0.00033 -0.00018 -0.00052 2.07296 R8 2.97053 0.00050 -0.00383 0.00878 0.00468 2.97521 R9 2.96137 0.00077 -0.00486 0.01298 0.00826 2.96963 R10 2.07245 -0.00012 0.00046 -0.00140 -0.00094 2.07151 R11 2.88175 0.00103 -0.00061 0.00370 0.00283 2.88458 R12 2.53177 -0.00035 -0.00059 0.00281 0.00190 2.53366 R13 2.92638 0.00064 0.00023 0.00092 0.00115 2.92753 R14 2.89391 0.00058 0.00017 0.00188 0.00205 2.89597 R15 2.06235 -0.00034 0.00078 -0.00245 -0.00167 2.06068 R16 2.07124 -0.00018 0.00035 -0.00132 -0.00098 2.07027 R17 2.06807 0.00027 0.00007 0.00079 0.00086 2.06893 R18 2.05869 -0.00094 0.00064 -0.00405 -0.00341 2.05528 R19 2.06927 0.00009 0.00024 -0.00024 0.00000 2.06927 R20 2.06952 0.00018 0.00003 0.00053 0.00056 2.07008 R21 2.91275 0.00029 0.00065 -0.00104 -0.00016 2.91259 R22 2.07072 0.00027 0.00080 -0.00081 -0.00001 2.07071 R23 2.05839 0.00025 0.00008 0.00012 0.00021 2.05859 R24 2.05316 0.00001 0.00068 -0.00183 -0.00115 2.05200 R25 2.84312 -0.00280 -0.00138 -0.00190 -0.00348 2.83964 R26 2.92862 -0.00266 0.00038 -0.00750 -0.00681 2.92181 R27 2.31140 0.00472 0.00127 0.00257 0.00384 2.31524 R28 3.00258 -0.00065 -0.00012 0.00399 0.00423 3.00681 R29 2.91539 0.00152 0.00117 0.00189 0.00306 2.91845 R30 2.96544 0.00050 -0.00169 0.00359 0.00188 2.96732 R31 2.98469 -0.00100 -0.00844 0.02448 0.01600 3.00069 R32 2.07038 0.00098 0.00093 0.00086 0.00178 2.07216 R33 2.97867 -0.00424 -0.00680 0.01123 0.00452 2.98319 R34 2.06735 -0.00038 0.00132 -0.00362 -0.00230 2.06505 R35 2.05843 0.00148 0.00140 -0.00047 0.00094 2.05937 R36 2.05255 -0.00126 0.00168 -0.00765 -0.00598 2.04657 R37 2.06737 0.00045 0.00007 0.00108 0.00115 2.06852 R38 2.06749 0.00013 0.00033 -0.00008 0.00025 2.06774 R39 2.90462 0.00147 0.00075 0.00298 0.00374 2.90836 R40 3.58796 -0.00123 -0.00320 0.00149 -0.00171 3.58625 R41 3.55227 -0.00063 -0.00706 0.01295 0.00590 3.55817 R42 2.88805 -0.00040 -0.00073 -0.00140 -0.00227 2.88578 R43 2.06607 0.00026 0.00060 -0.00024 0.00036 2.06642 R44 2.07835 -0.00015 0.00012 -0.00067 -0.00055 2.07780 R45 2.88357 -0.00110 -0.00020 -0.00554 -0.00582 2.87775 R46 2.06483 0.00069 0.00063 -0.00024 0.00039 2.06522 R47 2.07300 -0.00049 0.00041 -0.00215 -0.00174 2.07126 R48 2.07259 0.00014 0.00018 0.00013 0.00031 2.07289 R49 2.07249 0.00022 0.00008 0.00070 0.00078 2.07326 R50 3.45886 0.00009 -0.00376 0.00737 0.00360 3.46247 R51 3.46451 -0.00046 -0.00531 0.00788 0.00257 3.46708 R52 2.88091 -0.00148 -0.00126 -0.00224 -0.00350 2.87741 R53 2.06656 -0.00008 0.00028 -0.00055 -0.00028 2.06628 R54 2.06859 -0.00034 0.00025 -0.00147 -0.00122 2.06737 R55 2.06794 -0.00013 0.00024 -0.00076 -0.00052 2.06742 R56 2.06864 -0.00005 -0.00013 0.00014 0.00001 2.06865 A1 1.81060 0.00043 0.00011 -0.00160 -0.00153 1.80908 A2 1.94803 -0.00068 -0.00021 -0.00109 -0.00125 1.94678 A3 1.95714 -0.00010 0.00171 -0.00895 -0.00729 1.94985 A4 1.91154 0.00039 0.00139 0.00470 0.00614 1.91768 A5 1.96078 -0.00039 0.00174 -0.00659 -0.00490 1.95588 A6 1.87640 0.00034 -0.00448 0.01297 0.00849 1.88489 A7 1.81341 -0.00011 -0.00046 0.00045 -0.00014 1.81326 A8 1.95448 -0.00019 -0.00043 -0.00355 -0.00406 1.95042 A9 1.94955 -0.00028 -0.00112 -0.00026 -0.00123 1.94831 A10 1.95601 0.00044 0.00089 0.00419 0.00517 1.96118 A11 1.92891 -0.00034 -0.00027 -0.00340 -0.00367 1.92524 A12 1.86333 0.00046 0.00130 0.00242 0.00370 1.86703 A13 1.78357 0.00022 0.00141 -0.00080 0.00068 1.78425 A14 1.95507 -0.00175 -0.00433 0.00026 -0.00413 1.95094 A15 1.95408 0.00068 -0.00251 0.00949 0.00700 1.96107 A16 1.98434 0.00194 -0.00095 0.00349 0.00256 1.98690 A17 1.93180 -0.00100 0.00147 -0.00718 -0.00578 1.92601 A18 1.85744 -0.00006 0.00453 -0.00474 -0.00015 1.85729 A19 1.85765 0.00099 0.00376 -0.00659 -0.00260 1.85506 A20 2.22179 -0.00271 -0.00666 0.00721 0.00088 2.22268 A21 2.16659 0.00161 0.00065 0.00151 0.00168 2.16827 A22 1.67701 -0.00101 0.00019 -0.00741 -0.00729 1.66972 A23 1.92771 0.00101 0.00263 0.00160 0.00428 1.93199 A24 1.99880 -0.00001 -0.00382 0.00471 0.00090 1.99969 A25 1.96067 -0.00001 -0.00077 0.00027 -0.00041 1.96026 A26 2.03016 0.00160 0.00178 0.01035 0.01212 2.04228 A27 1.86666 -0.00142 0.00006 -0.00878 -0.00876 1.85791 A28 1.97813 0.00079 0.00154 0.00087 0.00240 1.98053 A29 1.93121 -0.00074 0.00203 -0.00954 -0.00750 1.92371 A30 1.90916 0.00060 0.00003 0.00456 0.00458 1.91374 A31 1.88254 -0.00003 -0.00161 0.00311 0.00151 1.88405 A32 1.87558 -0.00056 -0.00210 0.00254 0.00042 1.87600 A33 1.88418 -0.00009 -0.00009 -0.00135 -0.00143 1.88274 A34 1.97842 0.00059 0.00095 0.00146 0.00241 1.98084 A35 1.93375 -0.00044 0.00135 -0.00511 -0.00376 1.92999 A36 1.91230 0.00067 -0.00019 0.00441 0.00421 1.91652 A37 1.87711 0.00004 -0.00119 0.00319 0.00200 1.87912 A38 1.88121 -0.00072 -0.00156 -0.00112 -0.00269 1.87852 A39 1.87758 -0.00021 0.00055 -0.00303 -0.00248 1.87510 A40 2.05663 -0.00246 0.00049 -0.01789 -0.01722 2.03941 A41 1.85132 0.00026 -0.00159 0.01021 0.00853 1.85985 A42 1.91961 0.00065 0.00359 -0.00707 -0.00350 1.91611 A43 1.81008 0.00035 0.00159 -0.00113 0.00034 1.81043 A44 1.94360 0.00165 0.00103 0.00704 0.00803 1.95163 A45 1.86772 -0.00043 -0.00644 0.01281 0.00637 1.87409 A46 2.05314 0.00180 0.00634 -0.00746 -0.00135 2.05178 A47 2.19619 -0.00273 -0.00789 0.01162 0.00414 2.20033 A48 2.02698 0.00092 0.00166 -0.00348 -0.00203 2.02495 A49 2.17754 0.00106 -0.00258 0.00001 -0.00518 2.17236 A50 2.05473 0.00092 0.00043 -0.00290 -0.00640 2.04833 A51 2.04738 -0.00210 0.00046 -0.00809 -0.01145 2.03592 A52 1.97676 -0.00196 0.00335 -0.02733 -0.02403 1.95273 A53 1.98768 0.00187 -0.00262 0.01817 0.01574 2.00342 A54 1.84504 -0.00102 -0.00613 0.00273 -0.00367 1.84137 A55 1.89559 0.00044 -0.00143 0.01675 0.01539 1.91097 A56 1.93820 0.00104 0.00070 0.00278 0.00340 1.94160 A57 1.81344 -0.00022 0.00638 -0.01239 -0.00600 1.80744 A58 2.04089 0.00146 0.00297 -0.00782 -0.00497 2.03592 A59 1.76350 -0.00018 0.00449 0.00810 0.01272 1.77622 A60 2.04285 0.00032 -0.00077 -0.00782 -0.00877 2.03409 A61 1.85537 0.00085 -0.00483 0.02500 0.02005 1.87542 A62 1.93924 -0.00303 -0.00898 -0.00237 -0.01158 1.92765 A63 1.77971 0.00107 0.00941 -0.00878 0.00077 1.78048 A64 2.00720 0.00065 -0.00069 0.01602 0.01512 2.02232 A65 1.93425 -0.00057 -0.00241 -0.00093 -0.00362 1.93063 A66 1.91181 -0.00012 0.00049 -0.00948 -0.00863 1.90318 A67 1.86295 0.00082 0.00077 0.00581 0.00672 1.86966 A68 1.88710 -0.00116 0.00672 -0.02376 -0.01704 1.87006 A69 1.85358 0.00038 -0.00518 0.01213 0.00696 1.86054 A70 1.98319 -0.00007 -0.00052 0.00058 0.00005 1.98323 A71 1.93261 0.00015 0.00141 -0.00173 -0.00031 1.93230 A72 1.90398 0.00103 0.00261 0.00082 0.00343 1.90741 A73 1.89038 -0.00016 -0.00058 -0.00081 -0.00139 1.88899 A74 1.87913 -0.00056 -0.00292 0.00283 -0.00010 1.87903 A75 1.87056 -0.00045 -0.00013 -0.00171 -0.00183 1.86874 A76 1.94621 0.00005 0.00294 0.00162 0.00467 1.95088 A77 1.87471 0.00104 0.00251 -0.00206 0.00047 1.87518 A78 2.00161 -0.00207 -0.01140 0.01732 0.00584 2.00745 A79 1.86033 -0.00008 0.00137 -0.00707 -0.00575 1.85458 A80 1.90353 0.00174 0.00381 -0.00198 0.00177 1.90530 A81 1.87041 -0.00060 0.00143 -0.01012 -0.00860 1.86181 A82 1.95134 -0.00043 0.00193 0.00028 0.00220 1.95354 A83 1.89495 0.00059 0.00546 -0.00511 0.00034 1.89528 A84 1.89230 0.00056 0.00279 -0.00504 -0.00226 1.89004 A85 1.94982 -0.00043 -0.00456 0.00568 0.00115 1.95097 A86 1.90992 -0.00024 -0.00320 -0.00115 -0.00431 1.90561 A87 1.86257 -0.00001 -0.00251 0.00525 0.00283 1.86540 A88 1.91548 0.00110 0.00168 -0.00805 -0.00642 1.90907 A89 1.92335 -0.00070 0.00201 -0.00274 -0.00074 1.92260 A90 1.91009 0.00010 -0.00037 0.00183 0.00149 1.91157 A91 1.93392 -0.00014 -0.00079 0.00403 0.00325 1.93717 A92 1.90533 -0.00056 0.00101 -0.00304 -0.00202 1.90331 A93 1.87509 0.00017 -0.00367 0.00832 0.00463 1.87972 A94 2.03850 -0.00211 -0.00383 -0.00478 -0.00863 2.02987 A95 1.88786 0.00120 0.00112 0.00114 0.00239 1.89025 A96 1.85957 0.00106 0.00780 -0.00436 0.00343 1.86300 A97 1.93748 -0.00037 -0.00579 0.00677 0.00096 1.93845 A98 1.88240 0.00075 0.00151 -0.00048 0.00109 1.88348 A99 1.84722 -0.00033 -0.00010 0.00183 0.00175 1.84896 A100 1.71629 0.00000 -0.00161 0.00654 0.00499 1.72129 A101 1.68033 0.00081 -0.00122 0.00835 0.00720 1.68753 A102 1.86675 0.00067 0.00263 -0.00491 -0.00225 1.86450 A103 1.93161 -0.00078 -0.00253 0.00133 -0.00121 1.93040 A104 1.87741 -0.00016 0.00460 -0.01164 -0.00707 1.87034 A105 1.93489 0.00035 -0.00085 0.00714 0.00628 1.94117 A106 1.95263 -0.00040 -0.00026 -0.00273 -0.00299 1.94964 A107 1.89982 0.00028 -0.00342 0.00995 0.00653 1.90635 A108 1.88794 -0.00111 -0.00182 -0.00289 -0.00470 1.88324 A109 1.93094 0.00012 -0.00130 0.00300 0.00170 1.93264 A110 1.87190 0.00023 0.00468 -0.01082 -0.00616 1.86574 A111 1.92816 0.00072 0.00178 0.00151 0.00330 1.93146 A112 1.94930 0.00004 -0.00127 0.00211 0.00079 1.95009 A113 1.89509 -0.00001 -0.00200 0.00674 0.00474 1.89982 D1 0.11830 0.00042 0.01082 -0.02359 -0.01272 0.10558 D2 -1.99626 0.00006 0.01026 -0.02702 -0.01669 -2.01294 D3 2.19788 -0.00020 0.00966 -0.02750 -0.01778 2.18009 D4 -1.93831 0.00005 0.00921 -0.02769 -0.01848 -1.95679 D5 2.23032 -0.00031 0.00865 -0.03112 -0.02244 2.20788 D6 0.14127 -0.00057 0.00806 -0.03160 -0.02354 0.11773 D7 2.23826 0.00016 0.01392 -0.03733 -0.02340 2.21486 D8 0.12371 -0.00019 0.01336 -0.04076 -0.02737 0.09634 D9 -1.96534 -0.00046 0.01277 -0.04123 -0.02846 -1.99381 D10 -0.62989 -0.00036 -0.00626 0.00970 0.00338 -0.62652 D11 1.50049 0.00121 -0.00871 0.01351 0.00474 1.50523 D12 -2.69764 0.00038 -0.00761 0.01418 0.00653 -2.69111 D13 1.45187 -0.00074 -0.00576 0.00982 0.00403 1.45591 D14 -2.70092 0.00083 -0.00822 0.01362 0.00540 -2.69553 D15 -0.61587 0.00001 -0.00712 0.01430 0.00718 -0.60869 D16 -2.74742 -0.00030 -0.00934 0.02505 0.01569 -2.73173 D17 -0.61703 0.00126 -0.01179 0.02885 0.01705 -0.59997 D18 1.46802 0.00044 -0.01070 0.02953 0.01884 1.48686 D19 0.45923 -0.00039 -0.01274 0.03083 0.01817 0.47740 D20 -2.39933 -0.00037 -0.00529 0.02312 0.01812 -2.38121 D21 2.57276 -0.00045 -0.01307 0.02908 0.01596 2.58872 D22 -0.28580 -0.00043 -0.00562 0.02137 0.01590 -0.26990 D23 -1.63440 0.00018 -0.01102 0.03258 0.02154 -1.61286 D24 1.79023 0.00020 -0.00357 0.02487 0.02148 1.81171 D25 0.87918 -0.00084 -0.00249 0.00799 0.00556 0.88474 D26 -1.15579 -0.00067 -0.00254 0.01068 0.00815 -1.14764 D27 3.01891 0.00042 -0.00188 0.01762 0.01574 3.03465 D28 -1.23106 0.00013 0.00231 0.00639 0.00880 -1.22227 D29 3.01715 0.00030 0.00226 0.00908 0.01139 3.02854 D30 0.90867 0.00139 0.00293 0.01602 0.01898 0.92765 D31 2.96266 -0.00040 -0.00395 0.01529 0.01141 2.97407 D32 0.92769 -0.00022 -0.00400 0.01798 0.01399 0.94169 D33 -1.18079 0.00087 -0.00334 0.02492 0.02159 -1.15920 D34 -0.67771 0.00047 0.01272 -0.00646 0.00648 -0.67123 D35 1.33877 -0.00029 0.01385 -0.01073 0.00316 1.34193 D36 -2.93048 -0.00034 0.00720 0.00632 0.01352 -2.91696 D37 1.33340 0.00084 0.01100 -0.00502 0.00621 1.33961 D38 -2.93331 0.00008 0.01214 -0.00929 0.00290 -2.93041 D39 -0.91937 0.00003 0.00548 0.00776 0.01326 -0.90611 D40 -2.81863 0.00075 0.01547 -0.01521 0.00043 -2.81820 D41 -0.80215 -0.00002 0.01661 -0.01948 -0.00288 -0.80504 D42 1.21179 -0.00007 0.00995 -0.00243 0.00747 1.21926 D43 -0.82551 0.00063 0.00949 -0.02305 -0.01367 -0.83918 D44 1.18279 0.00126 0.01231 -0.02489 -0.01264 1.17015 D45 -2.94131 0.00061 0.01318 -0.02830 -0.01516 -2.95647 D46 2.04435 -0.00026 0.00070 -0.01441 -0.01375 2.03060 D47 -2.23053 0.00037 0.00351 -0.01625 -0.01272 -2.24325 D48 -0.07145 -0.00028 0.00439 -0.01966 -0.01524 -0.08668 D49 3.12597 -0.00075 -0.01272 0.01447 0.00156 3.12754 D50 0.11551 -0.00076 -0.01404 0.00844 -0.00566 0.10985 D51 0.31393 -0.00045 -0.00420 0.00642 0.00215 0.31608 D52 -2.69653 -0.00047 -0.00553 0.00038 -0.00508 -2.70161 D53 1.05427 -0.00019 0.00090 -0.00149 -0.00061 1.05366 D54 -1.06290 -0.00016 0.00040 0.00086 0.00125 -1.06165 D55 -3.13648 0.00003 -0.00075 0.00549 0.00474 -3.13174 D56 -0.79568 0.00048 -0.00034 0.00635 0.00602 -0.78966 D57 -2.91285 0.00051 -0.00084 0.00871 0.00788 -2.90497 D58 1.29676 0.00070 -0.00199 0.01334 0.01137 1.30812 D59 -3.04337 -0.00051 -0.00214 -0.00052 -0.00267 -3.04604 D60 1.12265 -0.00047 -0.00264 0.00184 -0.00081 1.12184 D61 -0.95093 -0.00029 -0.00379 0.00646 0.00268 -0.94825 D62 -0.97203 0.00035 -0.00039 0.02080 0.02045 -0.95158 D63 -3.08423 0.00020 -0.00051 0.01938 0.01892 -3.06531 D64 1.12999 0.00030 -0.00188 0.02348 0.02164 1.15163 D65 0.96239 0.00011 -0.00163 0.02145 0.01978 0.98217 D66 -1.14981 -0.00004 -0.00175 0.02003 0.01825 -1.13156 D67 3.06441 0.00006 -0.00313 0.02412 0.02097 3.08538 D68 -3.11389 0.00011 -0.00129 0.02215 0.02085 -3.09305 D69 1.05709 -0.00004 -0.00140 0.02072 0.01931 1.07640 D70 -1.01188 0.00005 -0.00278 0.02482 0.02203 -0.98984 D71 -2.08610 -0.00174 -0.00031 -0.06275 -0.06320 -2.14931 D72 1.14838 0.00003 0.01666 0.08179 0.09839 1.24677 D73 2.15829 -0.00099 0.00028 -0.06508 -0.06485 2.09344 D74 -0.89041 0.00077 0.01726 0.07946 0.09674 -0.79367 D75 0.15539 -0.00142 0.00645 -0.08254 -0.07613 0.07926 D76 -2.89332 0.00035 0.02343 0.06200 0.08547 -2.80785 D77 1.66893 -0.00089 0.00085 -0.01196 -0.01133 1.65760 D78 -2.49964 0.00022 -0.00049 0.00663 0.00589 -2.49375 D79 -0.46012 0.00027 -0.00790 0.01516 0.00706 -0.45306 D80 -1.34327 -0.00097 -0.00078 -0.01763 -0.01849 -1.36176 D81 0.77134 0.00014 -0.00212 0.00096 -0.00127 0.77007 D82 2.81086 0.00019 -0.00953 0.00949 -0.00010 2.81076 D83 2.28008 0.00065 -0.01399 0.04343 0.02932 2.30941 D84 0.10250 0.00013 -0.01264 0.02822 0.01549 0.11799 D85 -1.87715 0.00008 -0.01533 0.03241 0.01711 -1.86004 D86 -0.95404 -0.00097 -0.03091 -0.10030 -0.13099 -1.08503 D87 -3.13162 -0.00149 -0.02955 -0.11551 -0.14482 3.00674 D88 1.17191 -0.00154 -0.03224 -0.11132 -0.14320 1.02871 D89 -0.90378 0.00012 0.00081 0.01184 0.01247 -0.89131 D90 -2.90801 -0.00144 0.00235 -0.02013 -0.01791 -2.92592 D91 1.46078 -0.00273 -0.01138 -0.01161 -0.02310 1.43768 D92 1.32281 0.00147 -0.00129 0.02868 0.02726 1.35006 D93 -0.68143 -0.00009 0.00025 -0.00328 -0.00312 -0.68455 D94 -2.59582 -0.00138 -0.01348 0.00524 -0.00831 -2.60413 D95 -2.97670 0.00202 0.00592 0.02484 0.03073 -2.94597 D96 1.30225 0.00045 0.00746 -0.00713 0.00035 1.30260 D97 -0.61214 -0.00083 -0.00627 0.00140 -0.00484 -0.61698 D98 1.08979 -0.00021 0.01216 -0.03253 -0.02020 1.06959 D99 -1.04224 -0.00006 0.01223 -0.03058 -0.01818 -1.06042 D100 -3.09678 -0.00024 0.00993 -0.02797 -0.01786 -3.11464 D101 -1.13056 0.00062 0.01084 -0.02354 -0.01283 -1.14339 D102 3.02059 0.00077 0.01091 -0.02159 -0.01081 3.00978 D103 0.96605 0.00059 0.00862 -0.01899 -0.01049 0.95556 D104 3.08824 -0.00067 0.00739 -0.02810 -0.02076 3.06747 D105 0.95620 -0.00052 0.00746 -0.02615 -0.01875 0.93746 D106 -1.09834 -0.00069 0.00517 -0.02354 -0.01842 -1.11676 D107 -1.42745 0.00239 0.00763 0.04798 0.05581 -1.37164 D108 0.77250 0.00128 -0.00210 0.05448 0.05253 0.82503 D109 2.75167 0.00197 0.00222 0.05500 0.05735 2.80902 D110 0.72313 -0.00005 0.00820 0.01798 0.02620 0.74933 D111 2.92308 -0.00115 -0.00154 0.02447 0.02292 2.94600 D112 -1.38093 -0.00046 0.00278 0.02499 0.02774 -1.35320 D113 2.75791 0.00083 0.01044 0.03201 0.04247 2.80038 D114 -1.32532 -0.00027 0.00071 0.03850 0.03919 -1.28613 D115 0.65385 0.00042 0.00503 0.03902 0.04401 0.69786 D116 -0.26208 -0.00035 -0.00432 0.02492 0.02032 -0.24176 D117 -2.41512 -0.00067 -0.00134 0.01104 0.00950 -2.40561 D118 1.88028 -0.00096 0.00107 0.00545 0.00633 1.88660 D119 1.69036 0.00075 -0.00046 0.04750 0.04696 1.73732 D120 -0.46268 0.00043 0.00252 0.03362 0.03614 -0.42654 D121 -2.45047 0.00014 0.00492 0.02802 0.03297 -2.41750 D122 -2.67026 0.00106 0.00401 0.04917 0.05284 -2.61742 D123 1.45989 0.00074 0.00699 0.03529 0.04203 1.50192 D124 -0.52790 0.00045 0.00939 0.02970 0.03885 -0.48905 D125 0.75350 -0.00011 -0.00286 -0.01044 -0.01323 0.74027 D126 2.78571 0.00043 0.00198 -0.01931 -0.01734 2.76837 D127 -1.42079 -0.00087 -0.00140 -0.02288 -0.02428 -1.44507 D128 -3.12241 -0.00100 -0.00938 -0.03472 -0.04397 3.11680 D129 -1.09019 -0.00046 -0.00454 -0.04359 -0.04808 -1.13828 D130 0.98649 -0.00176 -0.00792 -0.04715 -0.05503 0.93147 D131 -1.15154 -0.00068 -0.01382 -0.01157 -0.02531 -1.17685 D132 0.88067 -0.00014 -0.00898 -0.02044 -0.02942 0.85126 D133 2.95736 -0.00144 -0.01236 -0.02400 -0.03636 2.92100 D134 -0.97426 0.00069 0.00875 -0.00119 0.00752 -0.96673 D135 -3.13321 0.00110 0.00935 -0.00498 0.00434 -3.12887 D136 1.13274 0.00049 0.00785 -0.00579 0.00203 1.13477 D137 -3.01522 -0.00053 0.00328 0.00462 0.00790 -3.00732 D138 1.10901 -0.00012 0.00388 0.00082 0.00472 1.11373 D139 -0.90822 -0.00073 0.00238 0.00001 0.00240 -0.90582 D140 1.25401 -0.00065 -0.00106 0.02111 0.02006 1.27407 D141 -0.90494 -0.00024 -0.00046 0.01732 0.01687 -0.88807 D142 -2.92217 -0.00085 -0.00197 0.01651 0.01456 -2.90761 D143 2.05373 -0.00153 0.00080 -0.00825 -0.00747 2.04626 D144 -2.14153 -0.00098 0.00634 -0.01117 -0.00481 -2.14634 D145 -0.10539 0.00071 0.01217 -0.02191 -0.00972 -0.11511 D146 -2.39597 -0.00038 -0.00885 0.01762 0.00887 -2.38710 D147 1.69058 -0.00029 -0.00722 0.00393 -0.00336 1.68722 D148 -0.31688 -0.00076 -0.01156 0.01853 0.00698 -0.30990 D149 1.07416 0.00020 -0.00615 0.01484 0.00868 1.08283 D150 -1.06022 0.00010 -0.00761 0.01693 0.00932 -1.05090 D151 -3.11850 0.00025 -0.00410 0.00731 0.00321 -3.11529 D152 -3.08131 0.00035 -0.00100 0.01252 0.01153 -3.06978 D153 1.06750 0.00025 -0.00246 0.01460 0.01218 1.07968 D154 -0.99078 0.00040 0.00105 0.00499 0.00606 -0.98472 D155 -1.02256 -0.00007 -0.00874 0.02175 0.01298 -1.00958 D156 3.12625 -0.00017 -0.01020 0.02384 0.01363 3.13988 D157 1.06797 -0.00002 -0.00669 0.01422 0.00751 1.07548 D158 -0.96221 -0.00005 -0.00254 -0.02203 -0.02456 -0.98678 D159 -3.13725 0.00034 0.00386 -0.02566 -0.02171 3.12422 D160 1.12972 0.00050 0.00622 -0.03124 -0.02497 1.10475 D161 1.16586 -0.00028 0.00059 -0.02822 -0.02766 1.13820 D162 -1.00917 0.00011 0.00700 -0.03185 -0.02481 -1.03398 D163 -3.02539 0.00027 0.00936 -0.03743 -0.02807 -3.05346 D164 -3.05564 -0.00050 -0.00375 -0.01751 -0.02128 -3.07692 D165 1.05251 -0.00011 0.00265 -0.02113 -0.01843 1.03408 D166 -0.96371 0.00005 0.00501 -0.02671 -0.02169 -0.98540 D167 0.60345 0.00007 -0.00843 0.01912 0.01071 0.61416 D168 -1.50598 -0.00032 -0.00754 0.01272 0.00518 -1.50080 D169 2.70380 -0.00012 -0.00472 0.00695 0.00223 2.70603 D170 0.75339 0.00037 0.00550 -0.00643 -0.00092 0.75247 D171 -1.36076 0.00013 0.00526 -0.00828 -0.00301 -1.36377 D172 2.85841 -0.00007 0.00561 -0.01164 -0.00599 2.85242 D173 -0.90419 0.00012 0.00137 -0.00364 -0.00228 -0.90646 D174 1.21168 -0.00001 -0.00030 -0.00086 -0.00117 1.21052 D175 -2.96025 0.00050 -0.00247 0.01016 0.00769 -2.95256 D176 1.20316 -0.00020 -0.00057 -0.00094 -0.00151 1.20164 D177 -2.96416 -0.00033 -0.00225 0.00184 -0.00040 -2.96457 D178 -0.85291 0.00018 -0.00442 0.01286 0.00845 -0.84446 D179 -2.95576 0.00012 -0.00571 0.01498 0.00926 -2.94651 D180 -0.83989 0.00000 -0.00739 0.01776 0.01037 -0.82953 D181 1.27136 0.00051 -0.00956 0.02878 0.01922 1.29058 Item Value Threshold Converged? Maximum Force 0.004718 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.219174 0.001800 NO RMS Displacement 0.052713 0.001200 NO Predicted change in Energy=-1.347883D-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 2.706935 -1.024947 1.821513 2 6 0 1.809810 -1.793653 0.801266 3 6 0 3.345279 0.102894 0.970349 4 6 0 2.137268 -1.141996 -0.537795 5 6 0 3.562431 -0.608674 -0.417203 6 6 0 4.607289 -1.745564 -0.291860 7 6 0 4.057320 0.314137 -1.536131 8 6 0 2.420835 1.371495 0.895836 9 6 0 1.275099 -0.779625 -1.498514 10 1 0 1.683302 -0.312663 -2.389827 11 6 0 0.904416 1.121891 0.778778 12 6 0 0.013617 1.665616 -0.362028 13 6 0 -0.927611 0.535618 -0.969406 14 6 0 -0.223999 -0.820178 -1.403190 15 6 0 0.780771 2.366348 -1.504639 16 1 0 -1.298877 1.019671 -1.880590 17 6 0 -2.265994 0.236723 -0.187430 18 6 0 -2.956195 1.530957 0.278643 19 6 0 -2.026558 2.401486 1.121228 20 6 0 -0.829711 2.824240 0.279872 21 8 0 0.326533 0.691117 1.769501 22 1 0 3.488672 -1.667946 2.232266 23 1 0 2.124406 -0.630214 2.653057 24 1 0 0.754203 -1.714678 1.053058 25 1 0 2.053399 -2.862880 0.774020 26 1 0 4.304222 0.441968 1.379131 27 1 0 4.318283 -2.525345 0.413497 28 1 0 5.572155 -1.339201 0.030800 29 1 0 4.752330 -2.221450 -1.267131 30 1 0 3.426296 1.186590 -1.689504 31 1 0 4.111763 -0.227720 -2.486116 32 1 0 5.066477 0.671276 -1.303670 33 1 0 2.525617 1.891093 1.854877 34 1 0 2.781375 2.045404 0.119587 35 1 0 -0.662376 -1.118836 -2.358591 36 1 0 -0.513716 -1.579200 -0.676865 37 1 0 -3.866290 1.264165 0.822979 38 1 0 -3.270321 2.094431 -0.611739 39 1 0 -1.705642 1.856657 2.012592 40 1 0 -2.564418 3.296818 1.453556 41 1 0 -0.151162 3.466737 0.854345 42 1 0 -1.200288 3.441484 -0.547996 43 1 0 1.479805 1.718716 -2.019238 44 1 0 1.331812 3.233191 -1.126329 45 1 0 0.066002 2.738212 -2.244972 46 16 0 -3.461908 -0.594825 -1.403904 47 16 0 -2.087817 -0.931283 1.278634 48 6 0 -3.636445 -2.210062 -0.556723 49 6 0 -3.588591 -1.930611 0.939308 50 1 0 -2.835758 -2.891050 -0.857954 51 1 0 -4.599985 -2.630759 -0.859134 52 1 0 -4.488850 -1.399155 1.261786 53 1 0 -3.494896 -2.853103 1.521167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4166477 0.1767649 0.1612838 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 2567.1409953642 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 = 2567.0593025766 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001885 -0.000575 -0.000488 Ang= -0.23 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= 25737123. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 2884 747. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2580 361. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88378130 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.000653303 -0.000404199 0.001169303 2 6 0.002122834 -0.000183963 -0.000245256 3 6 0.000403778 0.000042876 0.000261993 4 6 -0.001715192 0.000458763 -0.000575959 5 6 0.001056852 -0.000674649 -0.000052612 6 6 0.000198583 0.000217061 -0.000102045 7 6 -0.000218347 0.000050689 -0.000689116 8 6 -0.005158948 -0.002042985 0.001302057 9 6 0.002363976 -0.000044618 -0.000067430 10 1 0.001520391 0.000270854 0.000891811 11 6 0.013808968 0.006784077 0.000287484 12 6 -0.002296316 -0.001718418 -0.000101564 13 6 -0.000264258 0.000947932 -0.000567667 14 6 0.001717792 0.001205114 -0.001601578 15 6 -0.001708473 -0.000140614 -0.000869212 16 1 -0.001215992 -0.000780700 0.000457214 17 6 -0.000952342 -0.000517138 0.000718076 18 6 -0.000568475 -0.000291418 0.000146395 19 6 0.000749730 -0.000387051 -0.000371589 20 6 -0.000653469 0.000007216 -0.000224080 21 8 -0.008623952 -0.002248644 -0.002218155 22 1 -0.000044990 0.000186737 -0.000512220 23 1 0.000254875 0.000022231 -0.000119203 24 1 0.000431081 -0.000458298 -0.000951927 25 1 0.000304258 0.000114252 0.000575720 26 1 -0.000767260 0.000292322 0.000074634 27 1 -0.000467740 0.000188061 0.000231412 28 1 -0.000199539 0.000193018 0.000001207 29 1 0.000013322 0.000001403 -0.000124156 30 1 0.001376646 -0.000716775 -0.000325152 31 1 0.000139092 -0.000238062 0.000020644 32 1 0.000124637 -0.000045029 -0.000179348 33 1 -0.000295762 -0.000232449 0.000294340 34 1 0.000076679 -0.000132308 0.000150345 35 1 0.000078599 -0.000450226 0.000270491 36 1 -0.000385190 -0.000540730 -0.000764458 37 1 0.000570601 0.000195092 -0.000050716 38 1 0.000338464 0.000105957 -0.000122529 39 1 0.000626057 -0.000191514 0.000251269 40 1 0.000179882 0.000050345 -0.000473907 41 1 -0.000162572 -0.000010740 -0.000181030 42 1 0.000133595 -0.000033198 -0.000102390 43 1 -0.002712433 -0.000121940 0.001787705 44 1 -0.000297813 0.000182020 -0.000050819 45 1 -0.000388951 -0.000176075 0.000278960 46 16 -0.000918461 0.000602425 0.000353488 47 16 0.000489306 -0.000240063 0.001298635 48 6 0.000586493 0.000744896 -0.000070944 49 6 -0.000430605 -0.000127979 0.000712250 50 1 0.000321321 -0.000038947 0.000088514 51 1 -0.000136874 -0.000114977 0.000003191 52 1 -0.000069602 0.000415753 0.000039251 53 1 0.000012444 0.000024613 0.000048672 ------------------------------------------------------------------- Cartesian Forces: Max 0.013808968 RMS 0.001636422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005426538 RMS 0.000928672 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= 5.64D-04 DEPred=-1.35D-03 R=-4.19D-01 Trust test=-4.19D-01 RLast= 4.17D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00224 0.00230 0.00266 0.00304 0.00335 Eigenvalues --- 0.00349 0.00414 0.00476 0.00595 0.00760 Eigenvalues --- 0.00914 0.01143 0.01394 0.01494 0.01722 Eigenvalues --- 0.01876 0.02137 0.02336 0.02759 0.03116 Eigenvalues --- 0.03238 0.03661 0.03923 0.03977 0.04073 Eigenvalues --- 0.04141 0.04281 0.04380 0.04558 0.04634 Eigenvalues --- 0.04769 0.04841 0.04920 0.04956 0.04993 Eigenvalues --- 0.05108 0.05147 0.05201 0.05207 0.05468 Eigenvalues --- 0.05560 0.05603 0.05618 0.05643 0.05663 Eigenvalues --- 0.05818 0.05839 0.05899 0.06104 0.06334 Eigenvalues --- 0.06690 0.06851 0.06890 0.07575 0.07701 Eigenvalues --- 0.07852 0.07860 0.08137 0.08207 0.08709 Eigenvalues --- 0.08917 0.09218 0.09332 0.09534 0.09725 Eigenvalues --- 0.09865 0.10058 0.10341 0.10573 0.10882 Eigenvalues --- 0.10964 0.11193 0.11250 0.11952 0.12330 Eigenvalues --- 0.12791 0.13769 0.14943 0.15621 0.15796 Eigenvalues --- 0.15922 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16060 0.17003 Eigenvalues --- 0.18634 0.18726 0.19485 0.20091 0.20818 Eigenvalues --- 0.21100 0.21872 0.22085 0.23385 0.24087 Eigenvalues --- 0.24391 0.24789 0.25233 0.25417 0.25448 Eigenvalues --- 0.25579 0.26324 0.26897 0.27037 0.27305 Eigenvalues --- 0.27536 0.27801 0.27921 0.28765 0.28984 Eigenvalues --- 0.29180 0.29268 0.29504 0.29824 0.30581 Eigenvalues --- 0.33002 0.33279 0.33580 0.33716 0.33753 Eigenvalues --- 0.33759 0.33826 0.33835 0.33957 0.33967 Eigenvalues --- 0.34011 0.34027 0.34041 0.34066 0.34077 Eigenvalues --- 0.34106 0.34114 0.34153 0.34205 0.34227 Eigenvalues --- 0.34331 0.34353 0.34357 0.34380 0.34445 Eigenvalues --- 0.34673 0.34985 0.35157 0.35206 0.35539 Eigenvalues --- 0.36329 0.53866 0.87687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.40087835D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.40753 0.59247 Iteration 1 RMS(Cart)= 0.04067476 RMS(Int)= 0.00182655 Iteration 2 RMS(Cart)= 0.00246640 RMS(Int)= 0.00025078 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00025076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94982 0.00049 0.00133 -0.00627 -0.00480 2.94502 R2 2.92998 -0.00068 -0.00189 0.00246 0.00058 2.93057 R3 2.06429 0.00012 0.00081 -0.00134 -0.00053 2.06375 R4 2.05852 0.00024 0.00044 -0.00043 0.00001 2.05853 R5 2.88143 -0.00065 -0.00014 -0.00072 -0.00080 2.88063 R6 2.05619 0.00114 -0.00035 0.00150 0.00115 2.05735 R7 2.07296 -0.00036 0.00031 -0.00105 -0.00074 2.07221 R8 2.97521 -0.00242 -0.00277 0.00501 0.00212 2.97734 R9 2.96963 -0.00364 -0.00489 0.00892 0.00409 2.97372 R10 2.07151 0.00033 0.00056 -0.00086 -0.00030 2.07120 R11 2.88458 -0.00141 -0.00168 0.00190 0.00007 2.88465 R12 2.53366 -0.00089 -0.00112 0.00199 0.00080 2.53446 R13 2.92753 0.00062 -0.00068 0.00193 0.00125 2.92878 R14 2.89597 -0.00030 -0.00122 0.00271 0.00150 2.89746 R15 2.06068 0.00011 0.00099 -0.00180 -0.00081 2.05987 R16 2.07027 0.00017 0.00058 -0.00108 -0.00050 2.06977 R17 2.06893 -0.00009 -0.00051 0.00120 0.00069 2.06962 R18 2.05528 0.00153 0.00202 -0.00324 -0.00121 2.05407 R19 2.06927 0.00011 0.00000 0.00019 0.00019 2.06946 R20 2.07008 -0.00013 -0.00033 0.00070 0.00037 2.07045 R21 2.91259 -0.00078 0.00010 0.00120 0.00137 2.91396 R22 2.07071 -0.00043 0.00001 -0.00001 0.00000 2.07071 R23 2.05859 0.00018 -0.00012 0.00029 0.00017 2.05876 R24 2.05200 0.00121 0.00068 -0.00053 0.00016 2.05216 R25 2.83964 -0.00178 0.00206 -0.00748 -0.00550 2.83414 R26 2.92181 0.00032 0.00403 -0.00573 -0.00164 2.92017 R27 2.31524 0.00332 -0.00228 0.00679 0.00451 2.31975 R28 3.00681 -0.00142 -0.00251 0.00331 0.00079 3.00760 R29 2.91845 -0.00018 -0.00181 0.00408 0.00226 2.92072 R30 2.96732 0.00102 -0.00111 0.00277 0.00161 2.96893 R31 3.00069 -0.00543 -0.00948 0.01334 0.00381 3.00450 R32 2.07216 0.00008 -0.00106 0.00285 0.00180 2.07396 R33 2.98319 -0.00284 -0.00268 0.00242 -0.00027 2.98292 R34 2.06505 0.00050 0.00136 -0.00208 -0.00072 2.06433 R35 2.05937 0.00080 -0.00055 0.00181 0.00125 2.06062 R36 2.04657 0.00324 0.00354 -0.00523 -0.00169 2.04488 R37 2.06852 -0.00003 -0.00068 0.00155 0.00087 2.06939 R38 2.06774 -0.00004 -0.00015 0.00054 0.00040 2.06813 R39 2.90836 0.00044 -0.00222 0.00559 0.00342 2.91178 R40 3.58625 -0.00075 0.00101 -0.00541 -0.00442 3.58182 R41 3.55817 -0.00129 -0.00349 0.00434 0.00081 3.55898 R42 2.88578 -0.00031 0.00135 -0.00222 -0.00082 2.88496 R43 2.06642 0.00003 -0.00021 0.00087 0.00066 2.06708 R44 2.07780 0.00008 0.00033 -0.00062 -0.00030 2.07751 R45 2.87775 0.00019 0.00345 -0.00611 -0.00265 2.87510 R46 2.06522 -0.00063 -0.00023 -0.00006 -0.00029 2.06492 R47 2.07126 0.00034 0.00103 -0.00188 -0.00085 2.07041 R48 2.07289 -0.00009 -0.00018 0.00045 0.00027 2.07317 R49 2.07326 0.00007 -0.00046 0.00123 0.00077 2.07404 R50 3.46247 -0.00048 -0.00213 0.00177 -0.00035 3.46211 R51 3.46708 -0.00080 -0.00152 0.00084 -0.00067 3.46641 R52 2.87741 -0.00051 0.00208 -0.00575 -0.00363 2.87378 R53 2.06628 -0.00023 0.00016 -0.00034 -0.00018 2.06610 R54 2.06737 0.00011 0.00072 -0.00147 -0.00075 2.06662 R55 2.06742 -0.00016 0.00031 -0.00069 -0.00038 2.06704 R56 2.06865 -0.00004 -0.00001 -0.00006 -0.00007 2.06858 A1 1.80908 -0.00033 0.00090 0.00078 0.00159 1.81067 A2 1.94678 0.00016 0.00074 -0.00271 -0.00198 1.94480 A3 1.94985 0.00004 0.00432 -0.00964 -0.00525 1.94459 A4 1.91768 0.00020 -0.00364 0.00963 0.00607 1.92375 A5 1.95588 0.00010 0.00290 -0.00685 -0.00395 1.95193 A6 1.88489 -0.00016 -0.00503 0.00847 0.00342 1.88831 A7 1.81326 -0.00047 0.00009 0.00090 0.00092 1.81418 A8 1.95042 0.00053 0.00240 -0.00499 -0.00260 1.94783 A9 1.94831 -0.00030 0.00073 -0.00408 -0.00333 1.94499 A10 1.96118 0.00013 -0.00306 0.00923 0.00624 1.96742 A11 1.92524 0.00003 0.00217 -0.00678 -0.00464 1.92060 A12 1.86703 0.00007 -0.00219 0.00533 0.00313 1.87016 A13 1.78425 0.00087 -0.00040 0.00719 0.00678 1.79103 A14 1.95094 -0.00079 0.00245 -0.00701 -0.00479 1.94615 A15 1.96107 0.00019 -0.00415 0.00486 0.00082 1.96190 A16 1.98690 -0.00091 -0.00152 0.00555 0.00423 1.99113 A17 1.92601 -0.00005 0.00343 -0.00995 -0.00663 1.91939 A18 1.85729 0.00064 0.00009 -0.00049 -0.00037 1.85692 A19 1.85506 0.00079 0.00154 0.00145 0.00307 1.85812 A20 2.22268 0.00028 -0.00052 -0.00083 -0.00081 2.22186 A21 2.16827 -0.00112 -0.00099 -0.00174 -0.00338 2.16489 A22 1.66972 0.00040 0.00432 -0.00534 -0.00102 1.66869 A23 1.93199 -0.00073 -0.00253 0.00673 0.00417 1.93617 A24 1.99969 -0.00002 -0.00053 -0.00205 -0.00256 1.99714 A25 1.96026 0.00009 0.00024 -0.00073 -0.00041 1.95985 A26 2.04228 -0.00085 -0.00718 0.01280 0.00554 2.04782 A27 1.85791 0.00096 0.00519 -0.01012 -0.00493 1.85297 A28 1.98053 0.00073 -0.00142 0.00471 0.00329 1.98382 A29 1.92371 0.00016 0.00445 -0.00922 -0.00477 1.91893 A30 1.91374 -0.00018 -0.00271 0.00631 0.00360 1.91734 A31 1.88405 -0.00044 -0.00090 0.00080 -0.00009 1.88396 A32 1.87600 -0.00029 -0.00025 -0.00072 -0.00098 1.87502 A33 1.88274 -0.00002 0.00085 -0.00207 -0.00122 1.88152 A34 1.98084 -0.00036 -0.00143 0.00268 0.00125 1.98208 A35 1.92999 0.00015 0.00223 -0.00437 -0.00214 1.92785 A36 1.91652 0.00002 -0.00250 0.00623 0.00373 1.92025 A37 1.87912 -0.00008 -0.00119 0.00139 0.00020 1.87931 A38 1.87852 0.00018 0.00159 -0.00375 -0.00216 1.87637 A39 1.87510 0.00010 0.00147 -0.00254 -0.00107 1.87403 A40 2.03941 -0.00002 0.01020 -0.01601 -0.00604 2.03337 A41 1.85985 -0.00028 -0.00505 0.00724 0.00224 1.86209 A42 1.91611 0.00018 0.00207 -0.00247 -0.00031 1.91580 A43 1.81043 0.00019 -0.00020 -0.00107 -0.00138 1.80905 A44 1.95163 -0.00011 -0.00476 0.00934 0.00487 1.95650 A45 1.87409 0.00003 -0.00377 0.00478 0.00099 1.87508 A46 2.05178 -0.00026 0.00080 0.00093 0.00138 2.05316 A47 2.20033 0.00086 -0.00245 0.00173 -0.00005 2.20028 A48 2.02495 -0.00054 0.00120 -0.00290 -0.00204 2.02291 A49 2.17236 -0.00260 0.00307 0.00376 0.00525 2.17761 A50 2.04833 -0.00007 0.00379 0.00736 0.00830 2.05664 A51 2.03592 0.00344 0.00679 0.00689 0.01083 2.04676 A52 1.95273 0.00178 0.01423 -0.02339 -0.00927 1.94346 A53 2.00342 -0.00204 -0.00932 0.01163 0.00237 2.00579 A54 1.84137 -0.00017 0.00217 -0.00062 0.00159 1.84296 A55 1.91097 -0.00110 -0.00912 0.01554 0.00653 1.91751 A56 1.94160 -0.00109 -0.00201 -0.00120 -0.00326 1.93834 A57 1.80744 0.00267 0.00356 -0.00107 0.00247 1.80990 A58 2.03592 -0.00010 0.00294 -0.00620 -0.00316 2.03277 A59 1.77622 0.00082 -0.00754 0.01741 0.01000 1.78622 A60 2.03409 0.00069 0.00519 -0.01279 -0.00769 2.02640 A61 1.87542 -0.00124 -0.01188 0.01624 0.00430 1.87972 A62 1.92765 -0.00051 0.00686 -0.00794 -0.00084 1.92681 A63 1.78048 0.00031 -0.00046 0.00095 0.00041 1.78088 A64 2.02232 -0.00206 -0.00896 0.00899 -0.00030 2.02203 A65 1.93063 -0.00008 0.00214 -0.00723 -0.00506 1.92557 A66 1.90318 0.00154 0.00512 -0.00582 -0.00049 1.90269 A67 1.86966 0.00012 -0.00398 0.00924 0.00545 1.87511 A68 1.87006 0.00096 0.01010 -0.01344 -0.00335 1.86671 A69 1.86054 -0.00036 -0.00412 0.00844 0.00426 1.86480 A70 1.98323 -0.00056 -0.00003 -0.00131 -0.00134 1.98190 A71 1.93230 -0.00010 0.00018 0.00015 0.00033 1.93263 A72 1.90741 0.00047 -0.00203 0.00674 0.00471 1.91212 A73 1.88899 0.00013 0.00082 -0.00255 -0.00173 1.88726 A74 1.87903 -0.00008 0.00006 -0.00155 -0.00149 1.87754 A75 1.86874 0.00017 0.00108 -0.00162 -0.00055 1.86819 A76 1.95088 0.00062 -0.00277 0.00304 0.00022 1.95110 A77 1.87518 -0.00042 -0.00028 0.00090 0.00064 1.87582 A78 2.00745 -0.00157 -0.00346 0.00600 0.00259 2.01004 A79 1.85458 0.00013 0.00341 -0.00598 -0.00252 1.85206 A80 1.90530 0.00084 -0.00105 0.00360 0.00261 1.90790 A81 1.86181 0.00048 0.00510 -0.00930 -0.00428 1.85753 A82 1.95354 -0.00031 -0.00130 0.00354 0.00219 1.95573 A83 1.89528 0.00094 -0.00020 0.00489 0.00471 1.89999 A84 1.89004 -0.00017 0.00134 -0.00238 -0.00102 1.88902 A85 1.95097 -0.00048 -0.00068 -0.00108 -0.00179 1.94918 A86 1.90561 0.00018 0.00256 -0.00751 -0.00491 1.90069 A87 1.86540 -0.00014 -0.00168 0.00245 0.00076 1.86616 A88 1.90907 -0.00050 0.00380 -0.00574 -0.00184 1.90723 A89 1.92260 0.00040 0.00044 -0.00125 -0.00087 1.92173 A90 1.91157 -0.00008 -0.00088 0.00191 0.00105 1.91262 A91 1.93717 -0.00038 -0.00193 0.00243 0.00048 1.93765 A92 1.90331 0.00082 0.00120 -0.00112 0.00005 1.90336 A93 1.87972 -0.00024 -0.00274 0.00394 0.00122 1.88094 A94 2.02987 0.00056 0.00511 -0.01140 -0.00639 2.02348 A95 1.89025 -0.00026 -0.00142 0.00529 0.00394 1.89419 A96 1.86300 0.00003 -0.00203 0.00540 0.00336 1.86636 A97 1.93845 -0.00013 -0.00057 0.00036 -0.00020 1.93825 A98 1.88348 -0.00035 -0.00064 -0.00064 -0.00123 1.88226 A99 1.84896 0.00014 -0.00104 0.00229 0.00123 1.85020 A100 1.72129 -0.00053 -0.00296 0.00384 0.00070 1.72199 A101 1.68753 -0.00004 -0.00426 0.01292 0.00849 1.69602 A102 1.86450 0.00052 0.00133 -0.00216 -0.00088 1.86362 A103 1.93040 -0.00037 0.00072 -0.00313 -0.00239 1.92801 A104 1.87034 -0.00011 0.00419 -0.00749 -0.00328 1.86706 A105 1.94117 -0.00019 -0.00372 0.00870 0.00500 1.94617 A106 1.94964 0.00015 0.00177 -0.00420 -0.00241 1.94723 A107 1.90635 0.00000 -0.00387 0.00732 0.00345 1.90980 A108 1.88324 -0.00024 0.00278 -0.00526 -0.00250 1.88074 A109 1.93264 -0.00017 -0.00101 0.00053 -0.00047 1.93218 A110 1.86574 0.00007 0.00365 -0.00655 -0.00289 1.86285 A111 1.93146 0.00035 -0.00196 0.00549 0.00352 1.93499 A112 1.95009 0.00007 -0.00047 0.00019 -0.00024 1.94985 A113 1.89982 -0.00009 -0.00281 0.00509 0.00228 1.90211 D1 0.10558 0.00008 0.00754 -0.02214 -0.01451 0.09106 D2 -2.01294 -0.00006 0.00989 -0.03112 -0.02118 -2.03413 D3 2.18009 -0.00031 0.01054 -0.03170 -0.02113 2.15897 D4 -1.95679 -0.00004 0.01095 -0.03264 -0.02163 -1.97842 D5 2.20788 -0.00019 0.01330 -0.04162 -0.02830 2.17958 D6 0.11773 -0.00044 0.01395 -0.04220 -0.02825 0.08948 D7 2.21486 0.00002 0.01386 -0.03487 -0.02098 2.19388 D8 0.09634 -0.00012 0.01621 -0.04386 -0.02765 0.06869 D9 -1.99381 -0.00037 0.01686 -0.04444 -0.02759 -2.02140 D10 -0.62652 0.00043 -0.00200 0.01804 0.01600 -0.61052 D11 1.50523 -0.00052 -0.00281 0.02547 0.02271 1.52794 D12 -2.69111 -0.00011 -0.00387 0.02329 0.01946 -2.67165 D13 1.45591 0.00053 -0.00239 0.01995 0.01751 1.47342 D14 -2.69553 -0.00042 -0.00320 0.02737 0.02422 -2.67131 D15 -0.60869 -0.00001 -0.00425 0.02519 0.02097 -0.58772 D16 -2.73173 0.00053 -0.00929 0.03269 0.02336 -2.70837 D17 -0.59997 -0.00042 -0.01010 0.04011 0.03007 -0.56991 D18 1.48686 -0.00001 -0.01116 0.03793 0.02682 1.51368 D19 0.47740 -0.00089 -0.01077 0.01896 0.00812 0.48553 D20 -2.38121 -0.00054 -0.01073 0.02336 0.01272 -2.36849 D21 2.58872 -0.00047 -0.00945 0.01845 0.00892 2.59764 D22 -0.26990 -0.00012 -0.00942 0.02284 0.01352 -0.25638 D23 -1.61286 -0.00028 -0.01276 0.02662 0.01380 -1.59906 D24 1.81171 0.00006 -0.01273 0.03102 0.01840 1.83011 D25 0.88474 -0.00082 -0.00329 -0.00976 -0.01299 0.87175 D26 -1.14764 -0.00089 -0.00483 -0.00844 -0.01329 -1.16094 D27 3.03465 -0.00158 -0.00933 0.00117 -0.00817 3.02648 D28 -1.22227 0.00004 -0.00521 -0.00876 -0.01378 -1.23604 D29 3.02854 -0.00003 -0.00675 -0.00745 -0.01408 3.01446 D30 0.92765 -0.00072 -0.01124 0.00217 -0.00896 0.91869 D31 2.97407 -0.00014 -0.00676 -0.00474 -0.01139 2.96268 D32 0.94169 -0.00021 -0.00829 -0.00343 -0.01169 0.92999 D33 -1.15920 -0.00090 -0.01279 0.00619 -0.00657 -1.16577 D34 -0.67123 0.00004 -0.00384 -0.01608 -0.01964 -0.69087 D35 1.34193 0.00008 -0.00187 -0.02145 -0.02324 1.31869 D36 -2.91696 0.00005 -0.00801 -0.01313 -0.02101 -2.93797 D37 1.33961 0.00003 -0.00368 -0.00806 -0.01152 1.32809 D38 -2.93041 0.00006 -0.00172 -0.01344 -0.01513 -2.94554 D39 -0.90611 0.00003 -0.00785 -0.00512 -0.01289 -0.91901 D40 -2.81820 -0.00014 -0.00025 -0.01747 -0.01750 -2.83570 D41 -0.80504 -0.00011 0.00171 -0.02285 -0.02110 -0.82614 D42 1.21926 -0.00014 -0.00443 -0.01452 -0.01887 1.20039 D43 -0.83918 0.00095 0.00810 -0.00413 0.00396 -0.83523 D44 1.17015 0.00036 0.00749 0.00053 0.00800 1.17815 D45 -2.95647 0.00108 0.00898 -0.00361 0.00534 -2.95113 D46 2.03060 0.00089 0.00815 -0.00819 0.00002 2.03062 D47 -2.24325 0.00030 0.00754 -0.00353 0.00407 -2.23919 D48 -0.08668 0.00102 0.00903 -0.00768 0.00141 -0.08528 D49 3.12754 -0.00115 -0.00093 -0.00313 -0.00410 3.12344 D50 0.10985 -0.00176 0.00336 -0.00045 0.00295 0.11279 D51 0.31608 -0.00108 -0.00127 0.00151 0.00021 0.31629 D52 -2.70161 -0.00169 0.00301 0.00419 0.00726 -2.69435 D53 1.05366 0.00001 0.00036 0.00504 0.00540 1.05906 D54 -1.06165 -0.00004 -0.00074 0.00747 0.00673 -1.05492 D55 -3.13174 0.00000 -0.00281 0.01173 0.00893 -3.12281 D56 -0.78966 -0.00012 -0.00356 0.00820 0.00461 -0.78505 D57 -2.90497 -0.00018 -0.00467 0.01064 0.00595 -2.89903 D58 1.30812 -0.00014 -0.00673 0.01490 0.00814 1.31626 D59 -3.04604 0.00017 0.00158 -0.00007 0.00153 -3.04451 D60 1.12184 0.00012 0.00048 0.00237 0.00286 1.12470 D61 -0.94825 0.00016 -0.00159 0.00663 0.00506 -0.94319 D62 -0.95158 -0.00020 -0.01212 0.02959 0.01750 -0.93408 D63 -3.06531 0.00004 -0.01121 0.02913 0.01794 -3.04738 D64 1.15163 -0.00019 -0.01282 0.03106 0.01825 1.16988 D65 0.98217 -0.00026 -0.01172 0.02984 0.01808 1.00026 D66 -1.13156 -0.00002 -0.01081 0.02937 0.01852 -1.11304 D67 3.08538 -0.00025 -0.01242 0.03130 0.01884 3.10422 D68 -3.09305 0.00005 -0.01235 0.02976 0.01743 -3.07562 D69 1.07640 0.00029 -0.01144 0.02929 0.01787 1.09427 D70 -0.98984 0.00006 -0.01305 0.03122 0.01819 -0.97166 D71 -2.14931 0.00182 0.03745 -0.02272 0.01467 -2.13463 D72 1.24677 -0.00234 -0.05829 -0.10848 -0.16686 1.07991 D73 2.09344 0.00204 0.03842 -0.02247 0.01604 2.10948 D74 -0.79367 -0.00211 -0.05732 -0.10822 -0.16549 -0.95916 D75 0.07926 0.00195 0.04510 -0.03177 0.01341 0.09266 D76 -2.80785 -0.00221 -0.05064 -0.11753 -0.16813 -2.97598 D77 1.65760 0.00147 0.00671 -0.00552 0.00111 1.65871 D78 -2.49375 0.00002 -0.00349 0.00774 0.00410 -2.48965 D79 -0.45306 0.00045 -0.00419 0.01035 0.00606 -0.44699 D80 -1.36176 0.00085 0.01096 -0.00311 0.00783 -1.35393 D81 0.77007 -0.00060 0.00075 0.01015 0.01083 0.78090 D82 2.81076 -0.00017 0.00006 0.01276 0.01279 2.82355 D83 2.30941 -0.00056 -0.01737 0.03886 0.02171 2.33111 D84 0.11799 0.00111 -0.00918 0.02790 0.01872 0.13671 D85 -1.86004 -0.00099 -0.01014 0.02376 0.01354 -1.84650 D86 -1.08503 0.00311 0.07761 0.12414 0.20198 -0.88305 D87 3.00674 0.00478 0.08580 0.11317 0.19899 -3.07746 D88 1.02871 0.00268 0.08484 0.10903 0.19381 1.22252 D89 -0.89131 -0.00034 -0.00739 -0.01295 -0.02053 -0.91184 D90 -2.92592 0.00067 0.01061 -0.04133 -0.03091 -2.95683 D91 1.43768 -0.00047 0.01369 -0.04787 -0.03430 1.40338 D92 1.35006 -0.00254 -0.01615 -0.00324 -0.01939 1.33067 D93 -0.68455 -0.00153 0.00185 -0.03162 -0.02977 -0.71432 D94 -2.60413 -0.00267 0.00493 -0.03815 -0.03317 -2.63730 D95 -2.94597 -0.00057 -0.01821 0.00383 -0.01443 -2.96041 D96 1.30260 0.00044 -0.00021 -0.02455 -0.02482 1.27778 D97 -0.61698 -0.00070 0.00287 -0.03108 -0.02821 -0.64519 D98 1.06959 -0.00030 0.01197 -0.04962 -0.03774 1.03185 D99 -1.06042 0.00000 0.01077 -0.04546 -0.03477 -1.09519 D100 -3.11464 -0.00044 0.01058 -0.04767 -0.03718 3.13137 D101 -1.14339 -0.00018 0.00760 -0.04019 -0.03254 -1.17593 D102 3.00978 0.00012 0.00640 -0.03602 -0.02957 2.98021 D103 0.95556 -0.00032 0.00621 -0.03824 -0.03198 0.92358 D104 3.06747 0.00017 0.01230 -0.04551 -0.03317 3.03430 D105 0.93746 0.00048 0.01111 -0.04134 -0.03020 0.90726 D106 -1.11676 0.00004 0.01092 -0.04356 -0.03261 -1.14937 D107 -1.37164 -0.00099 -0.03307 0.07489 0.04195 -1.32969 D108 0.82503 -0.00097 -0.03112 0.07114 0.04012 0.86515 D109 2.80902 -0.00092 -0.03398 0.07895 0.04510 2.85411 D110 0.74933 0.00045 -0.01552 0.04548 0.02989 0.77922 D111 2.94600 0.00047 -0.01358 0.04173 0.02806 2.97406 D112 -1.35320 0.00052 -0.01643 0.04954 0.03304 -1.32016 D113 2.80038 0.00014 -0.02516 0.06254 0.03739 2.83778 D114 -1.28613 0.00016 -0.02322 0.05878 0.03556 -1.25057 D115 0.69786 0.00021 -0.02607 0.06659 0.04054 0.73840 D116 -0.24176 -0.00130 -0.01204 0.02613 0.01377 -0.22800 D117 -2.40561 0.00015 -0.00563 0.02202 0.01629 -2.38932 D118 1.88660 0.00006 -0.00375 0.01431 0.01039 1.89700 D119 1.73732 -0.00118 -0.02782 0.05553 0.02746 1.76478 D120 -0.42654 0.00027 -0.02141 0.05142 0.02998 -0.39655 D121 -2.41750 0.00018 -0.01953 0.04371 0.02409 -2.39342 D122 -2.61742 -0.00170 -0.03131 0.06123 0.02976 -2.58766 D123 1.50192 -0.00024 -0.02490 0.05713 0.03228 1.53420 D124 -0.48905 -0.00034 -0.02302 0.04942 0.02638 -0.46267 D125 0.74027 0.00091 0.00784 0.00394 0.01178 0.75205 D126 2.76837 0.00115 0.01027 -0.00108 0.00925 2.77762 D127 -1.44507 0.00051 0.01439 -0.00852 0.00587 -1.43920 D128 3.11680 0.00093 0.02605 -0.02795 -0.00197 3.11483 D129 -1.13828 0.00117 0.02849 -0.03297 -0.00451 -1.14279 D130 0.93147 0.00053 0.03260 -0.04041 -0.00788 0.92358 D131 -1.17685 -0.00053 0.01499 -0.01214 0.00280 -1.17405 D132 0.85126 -0.00029 0.01743 -0.01716 0.00026 0.85152 D133 2.92100 -0.00093 0.02154 -0.02459 -0.00312 2.91789 D134 -0.96673 0.00006 -0.00446 0.00776 0.00326 -0.96347 D135 -3.12887 0.00022 -0.00257 0.00326 0.00068 -3.12818 D136 1.13477 -0.00002 -0.00120 -0.00095 -0.00216 1.13261 D137 -3.00732 0.00016 -0.00468 0.00863 0.00388 -3.00344 D138 1.11373 0.00032 -0.00279 0.00414 0.00130 1.11503 D139 -0.90582 0.00007 -0.00142 -0.00007 -0.00154 -0.90736 D140 1.27407 -0.00087 -0.01188 0.02081 0.00891 1.28298 D141 -0.88807 -0.00071 -0.01000 0.01631 0.00633 -0.88174 D142 -2.90761 -0.00096 -0.00863 0.01210 0.00349 -2.90412 D143 2.04626 -0.00126 0.00442 -0.03217 -0.02769 2.01857 D144 -2.14634 -0.00069 0.00285 -0.03132 -0.02843 -2.17477 D145 -0.11511 0.00057 0.00576 -0.03447 -0.02867 -0.14377 D146 -2.38710 0.00069 -0.00526 0.03287 0.02763 -2.35947 D147 1.68722 0.00037 0.00199 0.02107 0.02310 1.71032 D148 -0.30990 -0.00044 -0.00414 0.03110 0.02699 -0.28291 D149 1.08283 -0.00105 -0.00514 0.00126 -0.00388 1.07895 D150 -1.05090 -0.00051 -0.00552 0.00280 -0.00271 -1.05360 D151 -3.11529 -0.00040 -0.00190 -0.00243 -0.00430 -3.11960 D152 -3.06978 -0.00040 -0.00683 0.00940 0.00254 -3.06724 D153 1.07968 0.00014 -0.00722 0.01094 0.00371 1.08339 D154 -0.98472 0.00024 -0.00359 0.00570 0.00211 -0.98261 D155 -1.00958 -0.00075 -0.00769 0.00698 -0.00073 -1.01031 D156 3.13988 -0.00021 -0.00807 0.00852 0.00045 3.14032 D157 1.07548 -0.00011 -0.00445 0.00328 -0.00115 1.07433 D158 -0.98678 -0.00003 0.01455 -0.02754 -0.01293 -0.99970 D159 3.12422 -0.00001 0.01286 -0.02594 -0.01303 3.11120 D160 1.10475 0.00011 0.01479 -0.02851 -0.01368 1.09107 D161 1.13820 -0.00011 0.01639 -0.03136 -0.01494 1.12326 D162 -1.03398 -0.00009 0.01470 -0.02976 -0.01504 -1.04902 D163 -3.05346 0.00002 0.01663 -0.03233 -0.01569 -3.06915 D164 -3.07692 -0.00013 0.01261 -0.02576 -0.01313 -3.09005 D165 1.03408 -0.00010 0.01092 -0.02415 -0.01323 1.02085 D166 -0.98540 0.00001 0.01285 -0.02673 -0.01388 -0.99928 D167 0.61416 -0.00043 -0.00634 0.02740 0.02107 0.63523 D168 -1.50080 -0.00031 -0.00307 0.01998 0.01693 -1.48387 D169 2.70603 -0.00004 -0.00132 0.01740 0.01607 2.72210 D170 0.75247 -0.00007 0.00054 -0.01714 -0.01664 0.73584 D171 -1.36377 -0.00025 0.00178 -0.02086 -0.01909 -1.38286 D172 2.85242 -0.00009 0.00355 -0.02337 -0.01986 2.83257 D173 -0.90646 0.00020 0.00135 -0.00163 -0.00028 -0.90674 D174 1.21052 0.00005 0.00069 -0.00100 -0.00032 1.21020 D175 -2.95256 0.00022 -0.00456 0.00947 0.00491 -2.94765 D176 1.20164 -0.00004 0.00090 -0.00174 -0.00084 1.20080 D177 -2.96457 -0.00019 0.00024 -0.00110 -0.00087 -2.96544 D178 -0.84446 -0.00001 -0.00501 0.00936 0.00435 -0.84011 D179 -2.94651 -0.00007 -0.00548 0.01096 0.00549 -2.94102 D180 -0.82953 -0.00022 -0.00614 0.01159 0.00545 -0.82408 D181 1.29058 -0.00004 -0.01139 0.02206 0.01067 1.30126 Item Value Threshold Converged? Maximum Force 0.005427 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.296725 0.001800 NO RMS Displacement 0.039833 0.001200 NO Predicted change in Energy=-1.748265D-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 2.651866 -1.087823 1.796105 2 6 0 1.782173 -1.824367 0.733157 3 6 0 3.309890 0.067251 0.997510 4 6 0 2.123724 -1.118466 -0.574027 5 6 0 3.544771 -0.583208 -0.418136 6 6 0 4.595522 -1.719650 -0.337919 7 6 0 4.051122 0.391697 -1.487758 8 6 0 2.393668 1.346394 0.972419 9 6 0 1.270725 -0.717036 -1.527971 10 1 0 1.685787 -0.210151 -2.394050 11 6 0 0.879594 1.105197 0.807568 12 6 0 0.012303 1.692345 -0.328645 13 6 0 -0.932453 0.583021 -0.968858 14 6 0 -0.226338 -0.758446 -1.448120 15 6 0 0.801673 2.416549 -1.442752 16 1 0 -1.321530 1.092044 -1.859927 17 6 0 -2.255655 0.254383 -0.173383 18 6 0 -2.947056 1.532333 0.339480 19 6 0 -2.010456 2.390376 1.186364 20 6 0 -0.832491 2.839087 0.334404 21 8 0 0.303514 0.460980 1.679358 22 1 0 3.419112 -1.745995 2.209393 23 1 0 2.043309 -0.715892 2.619487 24 1 0 0.722169 -1.770718 0.975609 25 1 0 2.045280 -2.886808 0.666419 26 1 0 4.267378 0.380984 1.428880 27 1 0 4.306947 -2.536434 0.323718 28 1 0 5.551743 -1.320086 0.016501 29 1 0 4.759084 -2.145985 -1.333379 30 1 0 3.430422 1.277252 -1.597381 31 1 0 4.100458 -0.102689 -2.463676 32 1 0 5.064000 0.727776 -1.239684 33 1 0 2.475301 1.811405 1.961268 34 1 0 2.776793 2.059796 0.243602 35 1 0 -0.650981 -1.022976 -2.419217 36 1 0 -0.523366 -1.541256 -0.749532 37 1 0 -3.847173 1.249590 0.892979 38 1 0 -3.277075 2.117693 -0.530608 39 1 0 -1.670985 1.826977 2.058920 40 1 0 -2.547962 3.274175 1.547405 41 1 0 -0.155104 3.484583 0.907161 42 1 0 -1.224553 3.459915 -0.481339 43 1 0 1.524726 1.784394 -1.941270 44 1 0 1.330248 3.287027 -1.040174 45 1 0 0.106653 2.786658 -2.202816 46 16 0 -3.467462 -0.547049 -1.390691 47 16 0 -2.052474 -0.959019 1.252561 48 6 0 -3.581610 -2.203441 -0.616206 49 6 0 -3.525786 -1.989324 0.888350 50 1 0 -2.764895 -2.843579 -0.960558 51 1 0 -4.537473 -2.635382 -0.925612 52 1 0 -4.436954 -1.501546 1.246546 53 1 0 -3.391609 -2.932746 1.427052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4179647 0.1792466 0.1628744 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 2575.4111624909 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 = 2575.3289877511 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= 1.47D-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= 0.999858 -0.016851 0.000519 -0.000752 Ang= -1.93 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= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2126 1536. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2775 733. Error on total polarization charges = 0.01156 SCF Done: E(RB3LYP) = -1651.88399950 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000665979 0.000622178 0.001794413 2 6 0.000635969 -0.001006245 0.000096058 3 6 0.000796397 0.000357940 -0.000385800 4 6 -0.000587958 -0.000573812 -0.000167234 5 6 0.000506906 -0.000244128 -0.000595318 6 6 0.000828298 0.001104990 -0.000418158 7 6 -0.000561043 -0.000668783 -0.000855859 8 6 -0.000625130 -0.001604344 -0.000402979 9 6 0.001864120 0.001390987 0.000703757 10 1 0.001119674 0.000311406 0.000925394 11 6 -0.006529371 -0.003750000 0.001874160 12 6 0.001847734 0.001328312 -0.000830138 13 6 -0.001092110 0.002403385 -0.001126006 14 6 0.002303670 0.000585000 -0.002801832 15 6 -0.000731770 0.000392500 -0.001653501 16 1 -0.001295005 0.000382797 0.000680012 17 6 -0.000944631 -0.001569619 -0.000675340 18 6 -0.000819374 -0.000484937 0.000092910 19 6 0.000044101 -0.000511396 -0.000205850 20 6 -0.000803987 -0.000298513 0.000156971 21 8 0.007618912 0.001785418 0.001638243 22 1 -0.000364263 0.000646472 0.000336592 23 1 -0.000999085 0.000629999 0.000491853 24 1 -0.000369036 -0.000693372 0.000431375 25 1 -0.000192690 -0.000069301 0.000488602 26 1 -0.000154629 0.000629810 -0.000320701 27 1 -0.000402876 0.000277332 -0.000643729 28 1 -0.000635676 0.000426533 0.000142339 29 1 0.000481987 -0.000112372 -0.000350434 30 1 0.001642715 -0.000904338 -0.000240641 31 1 0.000207868 -0.000198592 0.000137547 32 1 -0.000073424 0.000002606 -0.000606720 33 1 -0.000379367 0.001101319 0.000895003 34 1 0.000996771 -0.000010164 -0.000301875 35 1 0.000593910 -0.001079005 -0.000210599 36 1 -0.000122120 -0.000862682 -0.000280706 37 1 0.000000475 0.000029367 0.000336144 38 1 0.000411106 -0.000156795 -0.000175250 39 1 0.000127111 0.000357572 -0.000273289 40 1 0.000141997 0.000255864 -0.000817456 41 1 -0.000324581 0.000125977 0.000123877 42 1 -0.000056588 0.000254333 0.000519847 43 1 -0.002839959 -0.000077145 0.001591019 44 1 -0.000539554 0.000141734 -0.000211428 45 1 -0.000136081 -0.000064333 -0.000373893 46 16 -0.000577524 0.000072278 0.000589090 47 16 -0.000456449 0.000052107 0.000208231 48 6 0.001245447 -0.000506823 -0.000048477 49 6 0.000539789 0.000631890 0.001164429 50 1 0.000140773 0.000014601 -0.000370659 51 1 -0.000578870 -0.000607229 0.000262774 52 1 -0.000255914 -0.000246002 -0.000162671 53 1 0.000019311 -0.000014775 -0.000174094 ------------------------------------------------------------------- Cartesian Forces: Max 0.007618912 RMS 0.001175899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004157184 RMS 0.001110306 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 3 DE= 3.46D-04 DEPred=-1.75D-03 R=-1.98D-01 Trust test=-1.98D-01 RLast= 5.15D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55570. Iteration 1 RMS(Cart)= 0.03891665 RMS(Int)= 0.00043329 Iteration 2 RMS(Cart)= 0.00066789 RMS(Int)= 0.00002656 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94502 0.00229 0.00391 0.00000 0.00392 2.94894 R2 2.93057 -0.00084 -0.00210 0.00000 -0.00210 2.92847 R3 2.06375 0.00068 0.00106 0.00000 0.00106 2.06481 R4 2.05853 -0.00077 0.00041 0.00000 0.00041 2.05894 R5 2.88063 -0.00102 0.00031 0.00000 0.00031 2.88094 R6 2.05735 -0.00015 -0.00097 0.00000 -0.00097 2.05638 R7 2.07221 0.00017 0.00070 0.00000 0.00070 2.07291 R8 2.97734 -0.00259 -0.00378 0.00000 -0.00376 2.97358 R9 2.97372 -0.00178 -0.00686 0.00000 -0.00687 2.96685 R10 2.07120 0.00048 0.00069 0.00000 0.00069 2.07190 R11 2.88465 -0.00166 -0.00161 0.00000 -0.00159 2.88306 R12 2.53446 0.00042 -0.00150 0.00000 -0.00147 2.53299 R13 2.92878 0.00000 -0.00133 0.00000 -0.00133 2.92744 R14 2.89746 -0.00066 -0.00197 0.00000 -0.00197 2.89549 R15 2.05987 0.00078 0.00138 0.00000 0.00138 2.06125 R16 2.06977 0.00043 0.00082 0.00000 0.00082 2.07059 R17 2.06962 -0.00037 -0.00086 0.00000 -0.00086 2.06876 R18 2.05407 0.00182 0.00257 0.00000 0.00257 2.05664 R19 2.06946 0.00012 -0.00011 0.00000 -0.00011 2.06935 R20 2.07045 -0.00030 -0.00052 0.00000 -0.00052 2.06993 R21 2.91396 -0.00052 -0.00067 0.00000 -0.00071 2.91325 R22 2.07071 0.00030 0.00001 0.00000 0.00001 2.07072 R23 2.05876 0.00020 -0.00021 0.00000 -0.00021 2.05855 R24 2.05216 0.00113 0.00055 0.00000 0.00055 2.05271 R25 2.83414 0.00148 0.00499 0.00000 0.00502 2.83917 R26 2.92017 -0.00362 0.00470 0.00000 0.00467 2.92484 R27 2.31975 -0.00382 -0.00464 0.00000 -0.00464 2.31511 R28 3.00760 -0.00089 -0.00279 0.00000 -0.00285 3.00475 R29 2.92072 -0.00166 -0.00296 0.00000 -0.00296 2.91776 R30 2.96893 -0.00048 -0.00194 0.00000 -0.00191 2.96702 R31 3.00450 -0.00416 -0.01101 0.00000 -0.01101 2.99349 R32 2.07396 -0.00066 -0.00199 0.00000 -0.00199 2.07197 R33 2.98292 -0.00147 -0.00236 0.00000 -0.00240 2.98052 R34 2.06433 0.00090 0.00168 0.00000 0.00168 2.06600 R35 2.06062 0.00022 -0.00122 0.00000 -0.00122 2.05940 R36 2.04488 0.00323 0.00426 0.00000 0.00426 2.04914 R37 2.06939 -0.00024 -0.00112 0.00000 -0.00112 2.06827 R38 2.06813 -0.00009 -0.00036 0.00000 -0.00036 2.06777 R39 2.91178 -0.00046 -0.00398 0.00000 -0.00401 2.90778 R40 3.58182 0.00012 0.00341 0.00000 0.00342 3.58524 R41 3.55898 -0.00030 -0.00373 0.00000 -0.00372 3.55527 R42 2.88496 0.00128 0.00172 0.00000 0.00175 2.88670 R43 2.06708 -0.00034 -0.00057 0.00000 -0.00057 2.06652 R44 2.07751 0.00026 0.00047 0.00000 0.00047 2.07798 R45 2.87510 0.00216 0.00471 0.00000 0.00474 2.87984 R46 2.06492 0.00028 -0.00005 0.00000 -0.00005 2.06487 R47 2.07041 0.00044 0.00144 0.00000 0.00144 2.07185 R48 2.07317 0.00003 -0.00032 0.00000 -0.00032 2.07284 R49 2.07404 0.00004 -0.00086 0.00000 -0.00086 2.07318 R50 3.46211 -0.00108 -0.00181 0.00000 -0.00181 3.46030 R51 3.46641 0.00022 -0.00105 0.00000 -0.00106 3.46536 R52 2.87378 0.00021 0.00396 0.00000 0.00394 2.87773 R53 2.06610 -0.00032 0.00025 0.00000 0.00025 2.06636 R54 2.06662 0.00044 0.00109 0.00000 0.00109 2.06771 R55 2.06704 -0.00002 0.00050 0.00000 0.00050 2.06754 R56 2.06858 0.00006 0.00003 0.00000 0.00003 2.06861 A1 1.81067 -0.00065 -0.00004 0.00000 0.00001 1.81068 A2 1.94480 0.00116 0.00179 0.00000 0.00179 1.94659 A3 1.94459 -0.00033 0.00697 0.00000 0.00698 1.95157 A4 1.92375 -0.00030 -0.00678 0.00000 -0.00680 1.91694 A5 1.95193 0.00050 0.00492 0.00000 0.00493 1.95686 A6 1.88831 -0.00036 -0.00662 0.00000 -0.00661 1.88170 A7 1.81418 -0.00015 -0.00043 0.00000 -0.00039 1.81379 A8 1.94783 0.00061 0.00370 0.00000 0.00371 1.95153 A9 1.94499 0.00014 0.00253 0.00000 0.00252 1.94750 A10 1.96742 -0.00026 -0.00634 0.00000 -0.00636 1.96106 A11 1.92060 -0.00025 0.00461 0.00000 0.00461 1.92522 A12 1.87016 -0.00008 -0.00380 0.00000 -0.00379 1.86637 A13 1.79103 -0.00046 -0.00414 0.00000 -0.00414 1.78689 A14 1.94615 0.00338 0.00496 0.00000 0.00494 1.95109 A15 1.96190 -0.00084 -0.00435 0.00000 -0.00435 1.95755 A16 1.99113 -0.00339 -0.00377 0.00000 -0.00375 1.98737 A17 1.91939 0.00100 0.00690 0.00000 0.00689 1.92628 A18 1.85692 0.00023 0.00029 0.00000 0.00028 1.85720 A19 1.85812 -0.00087 -0.00026 0.00000 -0.00024 1.85788 A20 2.22186 0.00354 -0.00004 0.00000 -0.00001 2.22185 A21 2.16489 -0.00258 0.00094 0.00000 0.00090 2.16579 A22 1.66869 0.00139 0.00462 0.00000 0.00464 1.67333 A23 1.93617 -0.00139 -0.00470 0.00000 -0.00470 1.93147 A24 1.99714 -0.00054 0.00092 0.00000 0.00091 1.99805 A25 1.95985 0.00000 0.00045 0.00000 0.00044 1.96029 A26 2.04782 -0.00174 -0.00981 0.00000 -0.00983 2.03800 A27 1.85297 0.00199 0.00761 0.00000 0.00762 1.86059 A28 1.98382 -0.00008 -0.00316 0.00000 -0.00316 1.98066 A29 1.91893 0.00105 0.00682 0.00000 0.00682 1.92575 A30 1.91734 -0.00078 -0.00455 0.00000 -0.00454 1.91280 A31 1.88396 -0.00048 -0.00079 0.00000 -0.00079 1.88317 A32 1.87502 0.00030 0.00031 0.00000 0.00032 1.87535 A33 1.88152 -0.00002 0.00148 0.00000 0.00147 1.88299 A34 1.98208 -0.00011 -0.00203 0.00000 -0.00203 1.98005 A35 1.92785 0.00041 0.00328 0.00000 0.00328 1.93112 A36 1.92025 -0.00068 -0.00441 0.00000 -0.00441 1.91584 A37 1.87931 -0.00026 -0.00122 0.00000 -0.00123 1.87809 A38 1.87637 0.00041 0.00269 0.00000 0.00270 1.87906 A39 1.87403 0.00026 0.00197 0.00000 0.00197 1.87600 A40 2.03337 0.00207 0.01293 0.00000 0.01283 2.04620 A41 1.86209 0.00039 -0.00598 0.00000 -0.00596 1.85612 A42 1.91580 -0.00146 0.00212 0.00000 0.00216 1.91796 A43 1.80905 0.00024 0.00058 0.00000 0.00060 1.80965 A44 1.95650 -0.00106 -0.00717 0.00000 -0.00711 1.94939 A45 1.87508 -0.00013 -0.00409 0.00000 -0.00409 1.87099 A46 2.05316 -0.00187 -0.00002 0.00000 -0.00006 2.05310 A47 2.20028 0.00385 -0.00227 0.00000 -0.00218 2.19810 A48 2.02291 -0.00196 0.00226 0.00000 0.00221 2.02512 A49 2.17761 -0.00335 -0.00004 0.00000 0.00002 2.17763 A50 2.05664 0.00318 -0.00106 0.00000 -0.00107 2.05557 A51 2.04676 0.00003 0.00035 0.00000 0.00034 2.04709 A52 1.94346 0.00288 0.01851 0.00000 0.01848 1.96193 A53 2.00579 -0.00246 -0.01006 0.00000 -0.01007 1.99572 A54 1.84296 -0.00070 0.00116 0.00000 0.00121 1.84417 A55 1.91751 -0.00164 -0.01218 0.00000 -0.01220 1.90531 A56 1.93834 -0.00113 -0.00008 0.00000 0.00003 1.93837 A57 1.80990 0.00304 0.00197 0.00000 0.00194 1.81184 A58 2.03277 -0.00070 0.00452 0.00000 0.00461 2.03738 A59 1.78622 -0.00040 -0.01263 0.00000 -0.01261 1.77361 A60 2.02640 0.00220 0.00914 0.00000 0.00922 2.03562 A61 1.87972 -0.00075 -0.01353 0.00000 -0.01354 1.86618 A62 1.92681 -0.00039 0.00691 0.00000 0.00707 1.93388 A63 1.78088 -0.00016 -0.00065 0.00000 -0.00072 1.78016 A64 2.02203 -0.00317 -0.00824 0.00000 -0.00827 2.01376 A65 1.92557 0.00086 0.00482 0.00000 0.00486 1.93044 A66 1.90269 0.00188 0.00507 0.00000 0.00508 1.90778 A67 1.87511 -0.00054 -0.00676 0.00000 -0.00676 1.86836 A68 1.86671 0.00172 0.01133 0.00000 0.01133 1.87804 A69 1.86480 -0.00060 -0.00624 0.00000 -0.00626 1.85854 A70 1.98190 -0.00059 0.00072 0.00000 0.00072 1.98261 A71 1.93263 -0.00018 -0.00001 0.00000 -0.00001 1.93262 A72 1.91212 -0.00031 -0.00452 0.00000 -0.00452 1.90760 A73 1.88726 0.00027 0.00173 0.00000 0.00173 1.88900 A74 1.87754 0.00042 0.00088 0.00000 0.00088 1.87842 A75 1.86819 0.00047 0.00132 0.00000 0.00132 1.86951 A76 1.95110 -0.00072 -0.00272 0.00000 -0.00272 1.94838 A77 1.87582 -0.00052 -0.00061 0.00000 -0.00063 1.87519 A78 2.01004 0.00024 -0.00469 0.00000 -0.00466 2.00538 A79 1.85206 0.00043 0.00460 0.00000 0.00460 1.85666 A80 1.90790 0.00040 -0.00243 0.00000 -0.00242 1.90548 A81 1.85753 0.00020 0.00716 0.00000 0.00718 1.86471 A82 1.95573 0.00032 -0.00244 0.00000 -0.00240 1.95333 A83 1.89999 -0.00035 -0.00280 0.00000 -0.00281 1.89718 A84 1.88902 0.00031 0.00182 0.00000 0.00181 1.89083 A85 1.94918 0.00045 0.00035 0.00000 0.00035 1.94953 A86 1.90069 -0.00070 0.00513 0.00000 0.00512 1.90581 A87 1.86616 -0.00005 -0.00199 0.00000 -0.00199 1.86417 A88 1.90723 -0.00104 0.00459 0.00000 0.00465 1.91188 A89 1.92173 0.00076 0.00090 0.00000 0.00090 1.92263 A90 1.91262 -0.00017 -0.00141 0.00000 -0.00144 1.91118 A91 1.93765 0.00033 -0.00207 0.00000 -0.00209 1.93556 A92 1.90336 0.00058 0.00110 0.00000 0.00108 1.90444 A93 1.88094 -0.00044 -0.00325 0.00000 -0.00324 1.87770 A94 2.02348 0.00021 0.00835 0.00000 0.00844 2.03191 A95 1.89419 -0.00067 -0.00352 0.00000 -0.00356 1.89063 A96 1.86636 0.00007 -0.00377 0.00000 -0.00377 1.86259 A97 1.93825 0.00073 -0.00042 0.00000 -0.00044 1.93781 A98 1.88226 -0.00036 0.00008 0.00000 0.00003 1.88229 A99 1.85020 0.00000 -0.00166 0.00000 -0.00163 1.84856 A100 1.72199 0.00031 -0.00316 0.00000 -0.00308 1.71891 A101 1.69602 -0.00064 -0.00872 0.00000 -0.00864 1.68738 A102 1.86362 -0.00042 0.00174 0.00000 0.00177 1.86539 A103 1.92801 0.00024 0.00200 0.00000 0.00200 1.93001 A104 1.86706 0.00009 0.00575 0.00000 0.00575 1.87281 A105 1.94617 -0.00035 -0.00627 0.00000 -0.00629 1.93988 A106 1.94723 0.00082 0.00300 0.00000 0.00302 1.95025 A107 1.90980 -0.00035 -0.00554 0.00000 -0.00554 1.90426 A108 1.88074 0.00062 0.00400 0.00000 0.00400 1.88474 A109 1.93218 0.00007 -0.00069 0.00000 -0.00068 1.93149 A110 1.86285 -0.00025 0.00503 0.00000 0.00503 1.86788 A111 1.93499 -0.00021 -0.00379 0.00000 -0.00378 1.93121 A112 1.94985 -0.00018 -0.00030 0.00000 -0.00030 1.94955 A113 1.90211 -0.00005 -0.00390 0.00000 -0.00389 1.89821 D1 0.09106 0.00001 0.01513 0.00000 0.01514 0.10620 D2 -2.03413 0.00009 0.02104 0.00000 0.02104 -2.01309 D3 2.15897 -0.00031 0.02162 0.00000 0.02162 2.18059 D4 -1.97842 0.00017 0.02229 0.00000 0.02229 -1.95613 D5 2.17958 0.00025 0.02820 0.00000 0.02819 2.20776 D6 0.08948 -0.00015 0.02878 0.00000 0.02877 0.11826 D7 2.19388 0.00005 0.02466 0.00000 0.02466 2.21855 D8 0.06869 0.00013 0.03057 0.00000 0.03056 0.09926 D9 -2.02140 -0.00027 0.03115 0.00000 0.03115 -1.99025 D10 -0.61052 -0.00011 -0.01077 0.00000 -0.01078 -0.62130 D11 1.52794 -0.00269 -0.01525 0.00000 -0.01524 1.51270 D12 -2.67165 -0.00062 -0.01444 0.00000 -0.01444 -2.68609 D13 1.47342 0.00074 -0.01197 0.00000 -0.01198 1.46143 D14 -2.67131 -0.00184 -0.01646 0.00000 -0.01645 -2.68775 D15 -0.58772 0.00023 -0.01565 0.00000 -0.01564 -0.60336 D16 -2.70837 0.00041 -0.02170 0.00000 -0.02171 -2.73008 D17 -0.56991 -0.00216 -0.02619 0.00000 -0.02618 -0.59608 D18 1.51368 -0.00009 -0.02537 0.00000 -0.02537 1.48831 D19 0.48553 -0.00011 -0.01461 0.00000 -0.01464 0.47089 D20 -2.36849 0.00019 -0.01714 0.00000 -0.01716 -2.38565 D21 2.59764 0.00039 -0.01383 0.00000 -0.01383 2.58380 D22 -0.25638 0.00069 -0.01635 0.00000 -0.01636 -0.27273 D23 -1.59906 -0.00006 -0.01964 0.00000 -0.01965 -1.61871 D24 1.83011 0.00024 -0.02216 0.00000 -0.02217 1.80794 D25 0.87175 0.00114 0.00413 0.00000 0.00412 0.87587 D26 -1.16094 0.00089 0.00286 0.00000 0.00285 -1.15809 D27 3.02648 -0.00028 -0.00421 0.00000 -0.00422 3.02227 D28 -1.23604 -0.00089 0.00277 0.00000 0.00279 -1.23326 D29 3.01446 -0.00113 0.00150 0.00000 0.00151 3.01597 D30 0.91869 -0.00230 -0.00557 0.00000 -0.00556 0.91314 D31 2.96268 0.00037 -0.00001 0.00000 0.00000 2.96268 D32 0.92999 0.00012 -0.00128 0.00000 -0.00128 0.92872 D33 -1.16577 -0.00105 -0.00835 0.00000 -0.00835 -1.17411 D34 -0.69087 -0.00010 0.00731 0.00000 0.00729 -0.68358 D35 1.31869 0.00165 0.01116 0.00000 0.01114 1.32983 D36 -2.93797 0.00097 0.00416 0.00000 0.00417 -2.93380 D37 1.32809 -0.00058 0.00295 0.00000 0.00294 1.33103 D38 -2.94554 0.00117 0.00679 0.00000 0.00679 -2.93875 D39 -0.91901 0.00049 -0.00020 0.00000 -0.00019 -0.91919 D40 -2.83570 -0.00126 0.00949 0.00000 0.00948 -2.82622 D41 -0.82614 0.00049 0.01333 0.00000 0.01333 -0.81281 D42 1.20039 -0.00019 0.00633 0.00000 0.00636 1.20674 D43 -0.83523 -0.00088 0.00540 0.00000 0.00540 -0.82983 D44 1.17815 -0.00174 0.00258 0.00000 0.00258 1.18073 D45 -2.95113 -0.00041 0.00546 0.00000 0.00545 -2.94568 D46 2.03062 0.00009 0.00763 0.00000 0.00764 2.03826 D47 -2.23919 -0.00078 0.00481 0.00000 0.00482 -2.23437 D48 -0.08528 0.00056 0.00769 0.00000 0.00769 -0.07759 D49 3.12344 0.00022 0.00141 0.00000 0.00142 3.12486 D50 0.11279 0.00022 0.00151 0.00000 0.00151 0.11431 D51 0.31629 0.00005 -0.00131 0.00000 -0.00131 0.31498 D52 -2.69435 0.00006 -0.00121 0.00000 -0.00122 -2.69557 D53 1.05906 0.00042 -0.00266 0.00000 -0.00265 1.05641 D54 -1.05492 0.00033 -0.00444 0.00000 -0.00443 -1.05935 D55 -3.12281 0.00019 -0.00760 0.00000 -0.00760 -3.13041 D56 -0.78505 -0.00050 -0.00591 0.00000 -0.00591 -0.79096 D57 -2.89903 -0.00059 -0.00768 0.00000 -0.00769 -2.90672 D58 1.31626 -0.00073 -0.01084 0.00000 -0.01086 1.30541 D59 -3.04451 0.00022 0.00063 0.00000 0.00064 -3.04387 D60 1.12470 0.00013 -0.00114 0.00000 -0.00114 1.12356 D61 -0.94319 -0.00002 -0.00430 0.00000 -0.00430 -0.94749 D62 -0.93408 -0.00043 -0.02109 0.00000 -0.02110 -0.95518 D63 -3.04738 -0.00032 -0.02048 0.00000 -0.02049 -3.06786 D64 1.16988 -0.00047 -0.02217 0.00000 -0.02218 1.14770 D65 1.00026 -0.00018 -0.02104 0.00000 -0.02104 0.97922 D66 -1.11304 -0.00006 -0.02043 0.00000 -0.02043 -1.13347 D67 3.10422 -0.00021 -0.02212 0.00000 -0.02213 3.08209 D68 -3.07562 0.00024 -0.02127 0.00000 -0.02126 -3.09688 D69 1.09427 0.00035 -0.02066 0.00000 -0.02065 1.07362 D70 -0.97166 0.00020 -0.02235 0.00000 -0.02234 -0.99400 D71 -2.13463 0.00174 0.02697 0.00000 0.02694 -2.10769 D72 1.07991 0.00413 0.03805 0.00000 0.03801 1.11792 D73 2.10948 0.00000 0.02713 0.00000 0.02714 2.13662 D74 -0.95916 0.00239 0.03821 0.00000 0.03820 -0.92096 D75 0.09266 0.00050 0.03485 0.00000 0.03486 0.12752 D76 -2.97598 0.00290 0.04594 0.00000 0.04593 -2.93005 D77 1.65871 0.00191 0.00568 0.00000 0.00569 1.66440 D78 -2.48965 -0.00048 -0.00555 0.00000 -0.00554 -2.49520 D79 -0.44699 0.00040 -0.00730 0.00000 -0.00730 -0.45429 D80 -1.35393 0.00192 0.00592 0.00000 0.00593 -1.34800 D81 0.78090 -0.00047 -0.00531 0.00000 -0.00531 0.77559 D82 2.82355 0.00040 -0.00705 0.00000 -0.00706 2.81650 D83 2.33111 0.00013 -0.02836 0.00000 -0.02837 2.30274 D84 0.13671 0.00193 -0.01901 0.00000 -0.01906 0.11764 D85 -1.84650 -0.00007 -0.01703 0.00000 -0.01708 -1.86358 D86 -0.88305 -0.00213 -0.03945 0.00000 -0.03944 -0.92249 D87 -3.07746 -0.00033 -0.03010 0.00000 -0.03013 -3.10759 D88 1.22252 -0.00234 -0.02812 0.00000 -0.02815 1.19437 D89 -0.91184 -0.00077 0.00448 0.00000 0.00442 -0.90742 D90 -2.95683 0.00077 0.02713 0.00000 0.02709 -2.92974 D91 1.40338 0.00030 0.03190 0.00000 0.03182 1.43520 D92 1.33067 -0.00309 -0.00437 0.00000 -0.00437 1.32631 D93 -0.71432 -0.00155 0.01828 0.00000 0.01830 -0.69602 D94 -2.63730 -0.00202 0.02305 0.00000 0.02304 -2.61426 D95 -2.96041 -0.00100 -0.00906 0.00000 -0.00907 -2.96948 D96 1.27778 0.00055 0.01359 0.00000 0.01360 1.29138 D97 -0.64519 0.00008 0.01837 0.00000 0.01833 -0.62686 D98 1.03185 0.00027 0.03219 0.00000 0.03214 1.06400 D99 -1.09519 0.00048 0.02942 0.00000 0.02937 -1.06582 D100 3.13137 0.00020 0.03058 0.00000 0.03053 -3.12129 D101 -1.17593 -0.00030 0.02521 0.00000 0.02527 -1.15065 D102 2.98021 -0.00009 0.02244 0.00000 0.02250 3.00272 D103 0.92358 -0.00037 0.02360 0.00000 0.02366 0.94725 D104 3.03430 0.00014 0.02997 0.00000 0.02996 3.06426 D105 0.90726 0.00035 0.02720 0.00000 0.02719 0.93445 D106 -1.14937 0.00007 0.02836 0.00000 0.02835 -1.12102 D107 -1.32969 -0.00227 -0.05433 0.00000 -0.05433 -1.38403 D108 0.86515 -0.00170 -0.05149 0.00000 -0.05148 0.81367 D109 2.85411 -0.00199 -0.05693 0.00000 -0.05695 2.79717 D110 0.77922 0.00014 -0.03117 0.00000 -0.03119 0.74803 D111 2.97406 0.00071 -0.02833 0.00000 -0.02834 2.94573 D112 -1.32016 0.00042 -0.03377 0.00000 -0.03380 -1.35396 D113 2.83778 -0.00061 -0.04438 0.00000 -0.04439 2.79338 D114 -1.25057 -0.00003 -0.04154 0.00000 -0.04154 -1.29211 D115 0.73840 -0.00032 -0.04698 0.00000 -0.04701 0.69139 D116 -0.22800 -0.00036 -0.01894 0.00000 -0.01898 -0.24698 D117 -2.38932 0.00117 -0.01433 0.00000 -0.01432 -2.40364 D118 1.89700 0.00129 -0.00929 0.00000 -0.00931 1.88769 D119 1.76478 -0.00179 -0.04135 0.00000 -0.04141 1.72337 D120 -0.39655 -0.00026 -0.03675 0.00000 -0.03675 -0.43330 D121 -2.39342 -0.00014 -0.03170 0.00000 -0.03173 -2.42515 D122 -2.58766 -0.00256 -0.04590 0.00000 -0.04592 -2.63358 D123 1.53420 -0.00103 -0.04129 0.00000 -0.04125 1.49294 D124 -0.46267 -0.00091 -0.03625 0.00000 -0.03624 -0.49891 D125 0.75205 -0.00041 0.00080 0.00000 0.00083 0.75288 D126 2.77762 -0.00058 0.00450 0.00000 0.00452 2.78214 D127 -1.43920 -0.00055 0.01023 0.00000 0.01029 -1.42891 D128 3.11483 0.00037 0.02553 0.00000 0.02548 3.14031 D129 -1.14279 0.00019 0.02923 0.00000 0.02917 -1.11362 D130 0.92358 0.00023 0.03496 0.00000 0.03494 0.95852 D131 -1.17405 -0.00073 0.01251 0.00000 0.01249 -1.16156 D132 0.85152 -0.00091 0.01620 0.00000 0.01618 0.86770 D133 2.91789 -0.00087 0.02194 0.00000 0.02195 2.93984 D134 -0.96347 0.00048 -0.00599 0.00000 -0.00600 -0.96947 D135 -3.12818 -0.00007 -0.00279 0.00000 -0.00279 -3.13098 D136 1.13261 0.00001 0.00007 0.00000 0.00008 1.13269 D137 -3.00344 0.00122 -0.00655 0.00000 -0.00654 -3.00998 D138 1.11503 0.00067 -0.00334 0.00000 -0.00333 1.11170 D139 -0.90736 0.00075 -0.00048 0.00000 -0.00047 -0.90782 D140 1.28298 0.00057 -0.01610 0.00000 -0.01611 1.26687 D141 -0.88174 0.00002 -0.01290 0.00000 -0.01291 -0.89464 D142 -2.90412 0.00010 -0.01003 0.00000 -0.01004 -2.91417 D143 2.01857 0.00044 0.01954 0.00000 0.01953 2.03810 D144 -2.17477 -0.00043 0.01847 0.00000 0.01846 -2.15631 D145 -0.14377 0.00033 0.02133 0.00000 0.02129 -0.12248 D146 -2.35947 0.00010 -0.02029 0.00000 -0.02031 -2.37978 D147 1.71032 0.00054 -0.01097 0.00000 -0.01096 1.69936 D148 -0.28291 -0.00026 -0.01888 0.00000 -0.01887 -0.30178 D149 1.07895 0.00019 -0.00267 0.00000 -0.00266 1.07629 D150 -1.05360 -0.00002 -0.00368 0.00000 -0.00369 -1.05729 D151 -3.11960 0.00016 0.00061 0.00000 0.00061 -3.11899 D152 -3.06724 0.00031 -0.00782 0.00000 -0.00781 -3.07505 D153 1.08339 0.00009 -0.00883 0.00000 -0.00883 1.07455 D154 -0.98261 0.00027 -0.00454 0.00000 -0.00454 -0.98715 D155 -1.01031 0.00007 -0.00681 0.00000 -0.00681 -1.01711 D156 3.14032 -0.00014 -0.00782 0.00000 -0.00783 3.13249 D157 1.07433 0.00004 -0.00353 0.00000 -0.00354 1.07079 D158 -0.99970 -0.00060 0.02083 0.00000 0.02079 -0.97891 D159 3.11120 -0.00047 0.01931 0.00000 0.01927 3.13047 D160 1.09107 -0.00065 0.02148 0.00000 0.02145 1.11252 D161 1.12326 -0.00014 0.02367 0.00000 0.02366 1.14692 D162 -1.04902 0.00000 0.02214 0.00000 0.02214 -1.02688 D163 -3.06915 -0.00019 0.02432 0.00000 0.02432 -3.04483 D164 -3.09005 -0.00012 0.01912 0.00000 0.01910 -3.07095 D165 1.02085 0.00001 0.01759 0.00000 0.01758 1.03843 D166 -0.99928 -0.00017 0.01977 0.00000 0.01976 -0.97952 D167 0.63523 -0.00051 -0.01766 0.00000 -0.01768 0.61754 D168 -1.48387 0.00004 -0.01228 0.00000 -0.01231 -1.49618 D169 2.72210 0.00028 -0.01017 0.00000 -0.01019 2.71191 D170 0.73584 0.00023 0.00975 0.00000 0.00978 0.74562 D171 -1.38286 0.00005 0.01228 0.00000 0.01229 -1.37057 D172 2.83257 0.00021 0.01436 0.00000 0.01436 2.84693 D173 -0.90674 0.00001 0.00142 0.00000 0.00140 -0.90534 D174 1.21020 0.00038 0.00082 0.00000 0.00082 1.21102 D175 -2.94765 0.00004 -0.00700 0.00000 -0.00700 -2.95466 D176 1.20080 -0.00017 0.00131 0.00000 0.00130 1.20210 D177 -2.96544 0.00019 0.00071 0.00000 0.00072 -2.96472 D178 -0.84011 -0.00014 -0.00711 0.00000 -0.00711 -0.84722 D179 -2.94102 -0.00029 -0.00819 0.00000 -0.00821 -2.94923 D180 -0.82408 0.00008 -0.00879 0.00000 -0.00879 -0.83286 D181 1.30126 -0.00026 -0.01661 0.00000 -0.01662 1.28464 Item Value Threshold Converged? Maximum Force 0.004157 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.165125 0.001800 NO RMS Displacement 0.038822 0.001200 NO Predicted change in Energy=-5.685843D-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 2.709408 -1.068632 1.805428 2 6 0 1.814774 -1.815179 0.767404 3 6 0 3.342304 0.083558 0.984817 4 6 0 2.137570 -1.129479 -0.555399 5 6 0 3.556173 -0.583630 -0.424146 6 6 0 4.614935 -1.711354 -0.339977 7 6 0 4.028782 0.379904 -1.517748 8 6 0 2.418267 1.352425 0.953185 9 6 0 1.272385 -0.752026 -1.507061 10 1 0 1.674962 -0.258127 -2.386797 11 6 0 0.900508 1.116881 0.820756 12 6 0 0.019725 1.662036 -0.329283 13 6 0 -0.923149 0.543916 -0.953014 14 6 0 -0.225847 -0.803833 -1.407627 15 6 0 0.808797 2.350451 -1.463929 16 1 0 -1.282286 1.040019 -1.862455 17 6 0 -2.269996 0.247333 -0.187715 18 6 0 -2.962994 1.544592 0.264571 19 6 0 -2.042741 2.414760 1.118641 20 6 0 -0.825416 2.826348 0.299418 21 8 0 0.332542 0.527542 1.732332 22 1 0 3.494798 -1.718499 2.198771 23 1 0 2.128074 -0.699696 2.649845 24 1 0 0.758784 -1.748298 1.021503 25 1 0 2.063551 -2.882186 0.713752 26 1 0 4.302227 0.409767 1.402223 27 1 0 4.339185 -2.516390 0.342405 28 1 0 5.577992 -1.305714 -0.010503 29 1 0 4.758150 -2.155166 -1.330420 30 1 0 3.381858 1.246414 -1.640643 31 1 0 4.085169 -0.131145 -2.484595 32 1 0 5.033329 0.746192 -1.279986 33 1 0 2.521487 1.833625 1.932226 34 1 0 2.782815 2.057896 0.207479 35 1 0 -0.665767 -1.084089 -2.368457 36 1 0 -0.513264 -1.579309 -0.697930 37 1 0 -3.881896 1.283941 0.797056 38 1 0 -3.263272 2.106897 -0.631424 39 1 0 -1.741842 1.873809 2.019078 40 1 0 -2.581908 3.314586 1.437461 41 1 0 -0.152363 3.462655 0.887047 42 1 0 -1.175548 3.447852 -0.534081 43 1 0 1.512510 1.693918 -1.963513 44 1 0 1.359380 3.216242 -1.082941 45 1 0 0.108226 2.720907 -2.218435 46 16 0 -3.449550 -0.589157 -1.415888 47 16 0 -2.105443 -0.911350 1.285347 48 6 0 -3.619575 -2.204256 -0.570003 49 6 0 -3.591136 -1.924684 0.926671 50 1 0 -2.808804 -2.877800 -0.860970 51 1 0 -4.574483 -2.636874 -0.883434 52 1 0 -4.499930 -1.401511 1.238799 53 1 0 -3.498222 -2.846924 1.509014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4192443 0.1770374 0.1617267 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 2570.3459422026 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 = 2570.2639374823 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= 1.47D-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= 0.999961 -0.008834 -0.000024 -0.000520 Ang= -1.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.010012 0.000052 0.000686 Ang= 1.15 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= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 2924 651. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2908 753. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.88486234 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 -0.000490342 0.000062275 0.000856775 2 6 0.001124107 -0.000400220 -0.000132695 3 6 0.000354718 -0.000840523 -0.000637443 4 6 -0.001524475 0.000378462 -0.000885564 5 6 0.000387018 -0.000336680 0.000070697 6 6 0.000239116 0.000236613 -0.000095191 7 6 -0.000075549 0.000394640 -0.000336847 8 6 0.001614403 -0.000363345 -0.000146372 9 6 0.001104739 -0.000187584 -0.000401742 10 1 0.000767213 0.000001312 0.000311080 11 6 -0.005589941 -0.004651931 0.002122238 12 6 0.000968090 0.001987954 -0.000303788 13 6 0.000114626 0.001048720 -0.000856295 14 6 0.000807916 0.000953604 -0.001081392 15 6 -0.000441627 0.000101423 -0.000274232 16 1 -0.000474051 -0.000574721 0.000279075 17 6 -0.001475075 -0.000202552 0.001029358 18 6 -0.000278493 -0.000275963 0.000086827 19 6 -0.000081682 -0.000160989 0.000636929 20 6 0.000060814 -0.000265506 0.000037960 21 8 0.003987468 0.000956110 -0.002241719 22 1 -0.000225143 0.000021491 -0.000100266 23 1 -0.000018142 -0.000220863 0.000329320 24 1 0.000387925 -0.000371627 -0.000595577 25 1 0.000059216 0.000198228 0.000816506 26 1 -0.000214116 0.000072650 0.000181197 27 1 -0.000306635 0.000156462 0.000030065 28 1 -0.000093634 0.000078132 0.000058118 29 1 -0.000054661 0.000006092 -0.000045194 30 1 0.000349137 0.000000913 0.000146409 31 1 -0.000004995 -0.000129014 0.000025154 32 1 0.000124128 -0.000048378 0.000016871 33 1 0.000025948 0.000613253 0.000465836 34 1 0.000308684 0.000375660 0.000123800 35 1 0.000023153 -0.000141345 0.000171725 36 1 -0.000195793 0.000053401 -0.001004344 37 1 0.000410817 0.000237306 -0.000025626 38 1 0.000363340 0.000288316 -0.000045123 39 1 -0.000343561 0.000322306 -0.000293336 40 1 -0.000216927 0.000309666 -0.000302764 41 1 0.000121890 0.000104285 -0.000178232 42 1 0.000282265 0.000036219 -0.000061436 43 1 -0.000688831 -0.000061847 0.000378747 44 1 -0.000086807 0.000217298 0.000070325 45 1 -0.000093572 -0.000056247 0.000272296 46 16 -0.000340591 0.000722974 0.000000241 47 16 -0.001248990 -0.000840214 0.001430702 48 6 -0.000070552 0.000672255 -0.000381934 49 6 0.000493160 -0.000607494 0.000133349 50 1 0.000301581 -0.000033633 0.000161687 51 1 0.000065987 -0.000058669 0.000090430 52 1 -0.000133193 0.000064183 -0.000068326 53 1 -0.000080078 0.000157141 0.000161720 ------------------------------------------------------------------- Cartesian Forces: Max 0.005589941 RMS 0.000862615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003235187 RMS 0.000538562 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 5 3 6 ITU= 0 -1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00230 0.00271 0.00293 0.00336 Eigenvalues --- 0.00387 0.00409 0.00525 0.00732 0.00910 Eigenvalues --- 0.00986 0.01244 0.01413 0.01506 0.01742 Eigenvalues --- 0.02032 0.02312 0.02644 0.02799 0.03095 Eigenvalues --- 0.03425 0.03681 0.03941 0.04056 0.04084 Eigenvalues --- 0.04140 0.04300 0.04406 0.04559 0.04695 Eigenvalues --- 0.04796 0.04851 0.04929 0.04984 0.05051 Eigenvalues --- 0.05136 0.05191 0.05199 0.05219 0.05464 Eigenvalues --- 0.05555 0.05600 0.05618 0.05644 0.05664 Eigenvalues --- 0.05822 0.05851 0.05901 0.06193 0.06355 Eigenvalues --- 0.06672 0.06875 0.06880 0.07528 0.07684 Eigenvalues --- 0.07844 0.07887 0.08155 0.08202 0.08852 Eigenvalues --- 0.08943 0.09212 0.09377 0.09527 0.09715 Eigenvalues --- 0.09930 0.10095 0.10399 0.10615 0.10886 Eigenvalues --- 0.10982 0.11177 0.11320 0.11990 0.12372 Eigenvalues --- 0.12791 0.13782 0.15020 0.15786 0.15858 Eigenvalues --- 0.15948 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16031 0.16439 0.17048 Eigenvalues --- 0.18677 0.19144 0.20030 0.20165 0.20865 Eigenvalues --- 0.21557 0.21952 0.22230 0.23596 0.24267 Eigenvalues --- 0.24810 0.25173 0.25358 0.25405 0.25507 Eigenvalues --- 0.26231 0.26442 0.27034 0.27093 0.27531 Eigenvalues --- 0.27768 0.27931 0.28503 0.28772 0.29123 Eigenvalues --- 0.29277 0.29422 0.29887 0.30911 0.31198 Eigenvalues --- 0.33076 0.33350 0.33594 0.33719 0.33755 Eigenvalues --- 0.33787 0.33827 0.33855 0.33962 0.33971 Eigenvalues --- 0.34021 0.34032 0.34053 0.34074 0.34078 Eigenvalues --- 0.34112 0.34116 0.34161 0.34204 0.34227 Eigenvalues --- 0.34337 0.34354 0.34357 0.34437 0.34467 Eigenvalues --- 0.34670 0.34988 0.35162 0.35275 0.36028 Eigenvalues --- 0.37317 0.53889 0.87833 RFO step: Lambda=-1.07054037D-03 EMin= 2.19172791D-03 Quartic linear search produced a step of -0.00884. Iteration 1 RMS(Cart)= 0.03122593 RMS(Int)= 0.00030671 Iteration 2 RMS(Cart)= 0.00069023 RMS(Int)= 0.00005768 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94894 0.00010 0.00003 -0.00401 -0.00393 2.94501 R2 2.92847 -0.00031 -0.00001 -0.00020 -0.00021 2.92826 R3 2.06481 0.00019 0.00001 -0.00014 -0.00013 2.06468 R4 2.05894 -0.00033 0.00000 -0.00060 -0.00059 2.05835 R5 2.88094 -0.00099 0.00000 -0.00241 -0.00238 2.87856 R6 2.05638 0.00080 -0.00001 0.00183 0.00183 2.05821 R7 2.07291 -0.00014 0.00000 -0.00076 -0.00076 2.07215 R8 2.97358 -0.00094 -0.00003 0.00008 0.00002 2.97359 R9 2.96685 -0.00053 -0.00005 0.00267 0.00263 2.96948 R10 2.07190 0.00014 0.00000 0.00000 0.00001 2.07190 R11 2.88306 -0.00026 -0.00001 0.00029 0.00025 2.88332 R12 2.53299 -0.00008 -0.00001 0.00058 0.00058 2.53357 R13 2.92744 0.00034 -0.00001 0.00160 0.00159 2.92903 R14 2.89549 0.00000 -0.00001 0.00108 0.00106 2.89656 R15 2.06125 0.00018 0.00001 -0.00035 -0.00034 2.06090 R16 2.07059 0.00009 0.00001 -0.00024 -0.00023 2.07035 R17 2.06876 -0.00002 -0.00001 0.00048 0.00047 2.06923 R18 2.05664 0.00031 0.00002 -0.00021 -0.00019 2.05645 R19 2.06935 0.00010 0.00000 0.00031 0.00031 2.06966 R20 2.06993 -0.00003 0.00000 0.00020 0.00019 2.07012 R21 2.91325 -0.00015 0.00000 0.00074 0.00074 2.91399 R22 2.07072 0.00028 0.00000 0.00032 0.00032 2.07104 R23 2.05855 0.00023 0.00000 0.00045 0.00045 2.05900 R24 2.05271 0.00051 0.00000 0.00101 0.00101 2.05373 R25 2.83917 -0.00101 0.00003 -0.00581 -0.00578 2.83338 R26 2.92484 -0.00314 0.00003 -0.00693 -0.00691 2.91793 R27 2.31511 0.00108 -0.00003 0.00408 0.00404 2.31915 R28 3.00475 -0.00093 -0.00002 -0.00188 -0.00193 3.00281 R29 2.91776 0.00013 -0.00002 0.00155 0.00152 2.91928 R30 2.96702 -0.00002 -0.00001 0.00017 0.00012 2.96714 R31 2.99349 -0.00258 -0.00008 -0.00238 -0.00248 2.99101 R32 2.07197 0.00027 -0.00001 0.00166 0.00165 2.07362 R33 2.98052 -0.00324 -0.00002 -0.00502 -0.00502 2.97550 R34 2.06600 0.00018 0.00001 -0.00026 -0.00024 2.06576 R35 2.05940 0.00094 -0.00001 0.00215 0.00214 2.06154 R36 2.04914 0.00079 0.00003 0.00025 0.00028 2.04942 R37 2.06827 0.00014 -0.00001 0.00086 0.00085 2.06912 R38 2.06777 0.00004 0.00000 0.00034 0.00034 2.06811 R39 2.90778 0.00056 -0.00003 0.00474 0.00474 2.91252 R40 3.58524 -0.00066 0.00002 -0.00473 -0.00472 3.58052 R41 3.55527 -0.00051 -0.00003 -0.00001 -0.00005 3.55522 R42 2.88670 0.00028 0.00001 0.00001 0.00005 2.88675 R43 2.06652 -0.00002 0.00000 0.00043 0.00043 2.06694 R44 2.07798 0.00002 0.00000 -0.00018 -0.00018 2.07780 R45 2.87984 0.00029 0.00003 -0.00158 -0.00156 2.87828 R46 2.06487 0.00055 0.00000 0.00034 0.00034 2.06521 R47 2.07185 -0.00008 0.00001 -0.00073 -0.00072 2.07113 R48 2.07284 0.00011 0.00000 0.00036 0.00035 2.07320 R49 2.07318 0.00014 -0.00001 0.00084 0.00084 2.07401 R50 3.46030 -0.00044 -0.00001 -0.00094 -0.00095 3.45935 R51 3.46536 -0.00016 -0.00001 -0.00073 -0.00074 3.46462 R52 2.87773 -0.00072 0.00003 -0.00393 -0.00389 2.87384 R53 2.06636 -0.00018 0.00000 -0.00047 -0.00047 2.06589 R54 2.06771 0.00001 0.00001 -0.00055 -0.00054 2.06717 R55 2.06754 -0.00007 0.00000 -0.00044 -0.00044 2.06710 R56 2.06861 0.00000 0.00000 -0.00004 -0.00004 2.06857 A1 1.81068 -0.00007 0.00000 0.00139 0.00136 1.81203 A2 1.94659 0.00013 0.00001 -0.00173 -0.00172 1.94487 A3 1.95157 -0.00018 0.00005 -0.00462 -0.00457 1.94700 A4 1.91694 0.00010 -0.00005 0.00546 0.00543 1.92237 A5 1.95686 -0.00001 0.00003 -0.00370 -0.00367 1.95320 A6 1.88170 0.00003 -0.00005 0.00315 0.00310 1.88479 A7 1.81379 -0.00015 0.00000 0.00050 0.00047 1.81426 A8 1.95153 0.00019 0.00003 -0.00010 -0.00010 1.95143 A9 1.94750 -0.00012 0.00002 -0.00417 -0.00415 1.94335 A10 1.96106 0.00012 -0.00004 0.00646 0.00643 1.96749 A11 1.92522 -0.00030 0.00003 -0.00735 -0.00733 1.91789 A12 1.86637 0.00023 -0.00003 0.00425 0.00424 1.87061 A13 1.78689 -0.00006 -0.00003 0.00471 0.00468 1.79156 A14 1.95109 0.00042 0.00004 0.00134 0.00137 1.95246 A15 1.95755 0.00004 -0.00003 0.00032 0.00031 1.95786 A16 1.98737 -0.00036 -0.00003 -0.00032 -0.00039 1.98698 A17 1.92628 -0.00013 0.00005 -0.00640 -0.00635 1.91993 A18 1.85720 0.00008 0.00000 0.00024 0.00026 1.85747 A19 1.85788 0.00021 0.00000 0.00396 0.00395 1.86183 A20 2.22185 0.00001 0.00000 -0.00189 -0.00180 2.22006 A21 2.16579 -0.00025 0.00001 -0.00399 -0.00411 2.16169 A22 1.67333 0.00007 0.00003 -0.00035 -0.00033 1.67300 A23 1.93147 -0.00012 -0.00003 0.00178 0.00175 1.93322 A24 1.99805 -0.00019 0.00001 -0.00339 -0.00338 1.99467 A25 1.96029 0.00003 0.00000 0.00170 0.00173 1.96201 A26 2.03800 0.00004 -0.00007 0.00301 0.00293 2.04093 A27 1.86059 0.00014 0.00005 -0.00239 -0.00234 1.85824 A28 1.98066 0.00039 -0.00002 0.00373 0.00370 1.98437 A29 1.92575 0.00005 0.00005 -0.00354 -0.00349 1.92226 A30 1.91280 -0.00001 -0.00003 0.00264 0.00260 1.91540 A31 1.88317 -0.00023 -0.00001 -0.00071 -0.00072 1.88245 A32 1.87535 -0.00018 0.00000 -0.00114 -0.00115 1.87420 A33 1.88299 -0.00005 0.00001 -0.00118 -0.00117 1.88183 A34 1.98005 0.00023 -0.00001 0.00130 0.00129 1.98134 A35 1.93112 -0.00006 0.00002 -0.00183 -0.00181 1.92931 A36 1.91584 0.00008 -0.00003 0.00319 0.00316 1.91900 A37 1.87809 -0.00008 -0.00001 -0.00020 -0.00021 1.87788 A38 1.87906 -0.00019 0.00002 -0.00207 -0.00205 1.87701 A39 1.87600 0.00001 0.00001 -0.00056 -0.00054 1.87545 A40 2.04620 -0.00052 0.00009 -0.00418 -0.00426 2.04194 A41 1.85612 0.00027 -0.00004 0.00492 0.00497 1.86109 A42 1.91796 -0.00021 0.00001 -0.00426 -0.00425 1.91371 A43 1.80965 0.00033 0.00000 0.00403 0.00404 1.81369 A44 1.94939 0.00047 -0.00005 0.00148 0.00151 1.95089 A45 1.87099 -0.00031 -0.00003 -0.00093 -0.00098 1.87001 A46 2.05310 0.00025 0.00000 0.00191 0.00185 2.05495 A47 2.19810 0.00000 -0.00002 -0.00090 -0.00085 2.19725 A48 2.02512 -0.00025 0.00002 -0.00215 -0.00218 2.02294 A49 2.17763 -0.00091 0.00000 -0.00870 -0.00903 2.16860 A50 2.05557 0.00192 -0.00001 0.00407 0.00351 2.05909 A51 2.04709 -0.00114 0.00000 0.00063 0.00010 2.04720 A52 1.96193 0.00016 0.00013 -0.00799 -0.00796 1.95397 A53 1.99572 0.00006 -0.00007 -0.00179 -0.00187 1.99385 A54 1.84417 -0.00101 0.00001 -0.00205 -0.00197 1.84220 A55 1.90531 -0.00052 -0.00009 0.00274 0.00272 1.90802 A56 1.93837 0.00012 0.00000 -0.00217 -0.00229 1.93608 A57 1.81184 0.00128 0.00001 0.01263 0.01263 1.82447 A58 2.03738 0.00060 0.00003 -0.00620 -0.00625 2.03113 A59 1.77361 -0.00032 -0.00009 0.00904 0.00900 1.78261 A60 2.03562 0.00113 0.00006 0.00027 0.00025 2.03587 A61 1.86618 0.00014 -0.00010 0.00076 0.00071 1.86689 A62 1.93388 -0.00205 0.00005 -0.00253 -0.00242 1.93147 A63 1.78016 0.00066 0.00000 0.00136 0.00133 1.78149 A64 2.01376 -0.00109 -0.00006 -0.00664 -0.00687 2.00689 A65 1.93044 0.00009 0.00003 -0.00455 -0.00450 1.92594 A66 1.90778 0.00077 0.00004 0.00432 0.00443 1.91220 A67 1.86836 0.00023 -0.00005 0.00303 0.00305 1.87141 A68 1.87804 0.00012 0.00008 -0.00034 -0.00026 1.87778 A69 1.85854 -0.00006 -0.00004 0.00515 0.00509 1.86363 A70 1.98261 -0.00028 0.00001 -0.00265 -0.00264 1.97997 A71 1.93262 -0.00002 0.00000 0.00009 0.00009 1.93271 A72 1.90760 0.00044 -0.00003 0.00524 0.00521 1.91281 A73 1.88900 0.00003 0.00001 -0.00187 -0.00186 1.88714 A74 1.87842 -0.00013 0.00001 -0.00138 -0.00137 1.87705 A75 1.86951 -0.00003 0.00001 0.00065 0.00066 1.87017 A76 1.94838 -0.00021 -0.00002 0.00044 0.00036 1.94875 A77 1.87519 0.00037 0.00000 -0.00146 -0.00145 1.87374 A78 2.00538 -0.00129 -0.00003 -0.00113 -0.00117 2.00422 A79 1.85666 0.00014 0.00003 -0.00221 -0.00213 1.85453 A80 1.90548 0.00125 -0.00002 0.00818 0.00818 1.91366 A81 1.86471 -0.00019 0.00005 -0.00447 -0.00446 1.86025 A82 1.95333 -0.00017 -0.00002 0.00509 0.00496 1.95828 A83 1.89718 0.00021 -0.00002 0.00505 0.00507 1.90225 A84 1.89083 0.00045 0.00001 -0.00089 -0.00083 1.88999 A85 1.94953 -0.00003 0.00000 -0.00189 -0.00190 1.94763 A86 1.90581 -0.00041 0.00004 -0.00752 -0.00745 1.89837 A87 1.86417 -0.00004 -0.00001 -0.00005 -0.00010 1.86408 A88 1.91188 0.00021 0.00003 -0.00046 -0.00050 1.91138 A89 1.92263 -0.00004 0.00001 -0.00087 -0.00086 1.92176 A90 1.91118 -0.00004 -0.00001 0.00080 0.00083 1.91201 A91 1.93556 0.00000 -0.00001 -0.00015 -0.00014 1.93541 A92 1.90444 -0.00005 0.00001 0.00099 0.00102 1.90546 A93 1.87770 -0.00009 -0.00002 -0.00027 -0.00031 1.87739 A94 2.03191 -0.00118 0.00006 -0.01125 -0.01135 2.02057 A95 1.89063 0.00039 -0.00002 0.00264 0.00264 1.89326 A96 1.86259 0.00063 -0.00003 0.00692 0.00691 1.86951 A97 1.93781 0.00011 0.00000 -0.00177 -0.00175 1.93606 A98 1.88229 0.00035 0.00000 0.00315 0.00322 1.88551 A99 1.84856 -0.00020 -0.00001 0.00181 0.00176 1.85032 A100 1.71891 0.00009 -0.00002 0.00164 0.00153 1.72044 A101 1.68738 0.00014 -0.00006 0.00709 0.00695 1.69433 A102 1.86539 0.00024 0.00001 -0.00078 -0.00080 1.86460 A103 1.93001 -0.00035 0.00001 -0.00335 -0.00333 1.92667 A104 1.87281 -0.00006 0.00004 -0.00292 -0.00287 1.86994 A105 1.93988 0.00001 -0.00004 0.00434 0.00431 1.94419 A106 1.95025 0.00014 0.00002 -0.00084 -0.00083 1.94943 A107 1.90426 0.00002 -0.00004 0.00310 0.00305 1.90732 A108 1.88474 -0.00036 0.00003 -0.00288 -0.00286 1.88188 A109 1.93149 0.00012 0.00000 0.00059 0.00058 1.93208 A110 1.86788 0.00002 0.00004 -0.00358 -0.00355 1.86433 A111 1.93121 0.00031 -0.00003 0.00391 0.00388 1.93509 A112 1.94955 -0.00006 0.00000 -0.00047 -0.00047 1.94908 A113 1.89821 -0.00003 -0.00003 0.00216 0.00213 1.90034 D1 0.10620 0.00026 0.00011 -0.00581 -0.00571 0.10049 D2 -2.01309 0.00010 0.00015 -0.01384 -0.01368 -2.02677 D3 2.18059 -0.00024 0.00015 -0.01633 -0.01617 2.16442 D4 -1.95613 0.00012 0.00016 -0.01222 -0.01206 -1.96820 D5 2.20776 -0.00004 0.00020 -0.02025 -0.02004 2.18772 D6 0.11826 -0.00038 0.00020 -0.02274 -0.02253 0.09573 D7 2.21855 0.00011 0.00017 -0.01183 -0.01166 2.20689 D8 0.09926 -0.00004 0.00022 -0.01985 -0.01963 0.07962 D9 -1.99025 -0.00038 0.00022 -0.02234 -0.02212 -2.01237 D10 -0.62130 -0.00023 -0.00008 0.00882 0.00875 -0.61255 D11 1.51270 -0.00048 -0.00011 0.01200 0.01186 1.52456 D12 -2.68609 -0.00006 -0.00010 0.01346 0.01336 -2.67273 D13 1.46143 -0.00007 -0.00008 0.01020 0.01013 1.47156 D14 -2.68775 -0.00032 -0.00012 0.01338 0.01324 -2.67451 D15 -0.60336 0.00010 -0.00011 0.01484 0.01475 -0.58861 D16 -2.73008 0.00003 -0.00015 0.01545 0.01532 -2.71476 D17 -0.59608 -0.00022 -0.00019 0.01864 0.01843 -0.57765 D18 1.48831 0.00020 -0.00018 0.02010 0.01993 1.50825 D19 0.47089 -0.00030 -0.00010 0.00054 0.00044 0.47133 D20 -2.38565 -0.00016 -0.00012 0.00812 0.00806 -2.37759 D21 2.58380 -0.00010 -0.00010 0.00420 0.00409 2.58789 D22 -0.27273 0.00004 -0.00012 0.01178 0.01171 -0.26102 D23 -1.61871 0.00007 -0.00014 0.00882 0.00865 -1.61006 D24 1.80794 0.00021 -0.00016 0.01640 0.01627 1.82421 D25 0.87587 0.00001 0.00003 -0.01035 -0.01029 0.86558 D26 -1.15809 -0.00002 0.00002 -0.01261 -0.01258 -1.17067 D27 3.02227 0.00002 -0.00003 -0.00843 -0.00846 3.01381 D28 -1.23326 -0.00027 0.00002 -0.01485 -0.01478 -1.24804 D29 3.01597 -0.00030 0.00001 -0.01711 -0.01707 2.99890 D30 0.91314 -0.00027 -0.00004 -0.01293 -0.01295 0.90019 D31 2.96268 -0.00004 0.00000 -0.01034 -0.01031 2.95237 D32 0.92872 -0.00006 -0.00001 -0.01260 -0.01260 0.91612 D33 -1.17411 -0.00003 -0.00006 -0.00842 -0.00848 -1.18259 D34 -0.68358 0.00025 0.00005 -0.01544 -0.01532 -0.69890 D35 1.32983 0.00056 0.00008 -0.00926 -0.00914 1.32069 D36 -2.93380 0.00024 0.00003 -0.00981 -0.00973 -2.94353 D37 1.33103 0.00022 0.00002 -0.00874 -0.00868 1.32235 D38 -2.93875 0.00054 0.00005 -0.00256 -0.00250 -2.94125 D39 -0.91919 0.00021 0.00000 -0.00311 -0.00309 -0.92228 D40 -2.82622 -0.00011 0.00007 -0.01682 -0.01671 -2.84294 D41 -0.81281 0.00020 0.00009 -0.01063 -0.01053 -0.82334 D42 1.20674 -0.00012 0.00004 -0.01119 -0.01112 1.19562 D43 -0.82983 0.00000 0.00004 0.00626 0.00629 -0.82354 D44 1.18073 -0.00009 0.00002 0.00861 0.00862 1.18935 D45 -2.94568 0.00017 0.00004 0.00927 0.00931 -2.93637 D46 2.03826 -0.00009 0.00005 -0.00064 -0.00061 2.03765 D47 -2.23437 -0.00018 0.00003 0.00170 0.00173 -2.23264 D48 -0.07759 0.00008 0.00005 0.00236 0.00241 -0.07517 D49 3.12486 -0.00038 0.00001 -0.00746 -0.00751 3.11735 D50 0.11431 -0.00039 0.00001 0.00345 0.00348 0.11778 D51 0.31498 -0.00029 -0.00001 0.00011 0.00007 0.31505 D52 -2.69557 -0.00030 -0.00001 0.01103 0.01105 -2.68452 D53 1.05641 0.00005 -0.00002 -0.00064 -0.00066 1.05575 D54 -1.05935 0.00004 -0.00003 0.00028 0.00025 -1.05910 D55 -3.13041 0.00008 -0.00005 0.00225 0.00220 -3.12820 D56 -0.79096 0.00002 -0.00004 -0.00203 -0.00208 -0.79304 D57 -2.90672 0.00001 -0.00005 -0.00111 -0.00117 -2.90789 D58 1.30541 0.00005 -0.00008 0.00086 0.00078 1.30619 D59 -3.04387 -0.00016 0.00000 -0.00532 -0.00532 -3.04918 D60 1.12356 -0.00018 -0.00001 -0.00440 -0.00441 1.11916 D61 -0.94749 -0.00014 -0.00003 -0.00243 -0.00245 -0.94995 D62 -0.95518 -0.00002 -0.00015 0.00673 0.00660 -0.94857 D63 -3.06786 -0.00003 -0.00014 0.00742 0.00730 -3.06057 D64 1.14770 -0.00005 -0.00016 0.00725 0.00711 1.15481 D65 0.97922 -0.00004 -0.00015 0.00591 0.00574 0.98496 D66 -1.13347 -0.00005 -0.00014 0.00660 0.00643 -1.12704 D67 3.08209 -0.00007 -0.00016 0.00642 0.00625 3.08834 D68 -3.09688 0.00015 -0.00015 0.00841 0.00825 -3.08862 D69 1.07362 0.00014 -0.00015 0.00910 0.00895 1.08257 D70 -0.99400 0.00012 -0.00016 0.00892 0.00876 -0.98524 D71 -2.10769 -0.00030 0.00019 0.01745 0.01773 -2.08996 D72 1.11792 0.00178 0.00027 0.07549 0.07583 1.19375 D73 2.13662 -0.00059 0.00019 0.01074 0.01100 2.14762 D74 -0.92096 0.00149 0.00027 0.06878 0.06910 -0.85186 D75 0.12752 -0.00063 0.00025 0.00892 0.00920 0.13673 D76 -2.93005 0.00146 0.00032 0.06696 0.06730 -2.86275 D77 1.66440 0.00032 0.00004 0.01615 0.01607 1.68047 D78 -2.49520 -0.00010 -0.00004 0.01171 0.01161 -2.48359 D79 -0.45429 0.00033 -0.00005 0.01791 0.01782 -0.43647 D80 -1.34800 0.00027 0.00004 0.02664 0.02661 -1.32139 D81 0.77559 -0.00015 -0.00004 0.02220 0.02215 0.79773 D82 2.81650 0.00029 -0.00005 0.02841 0.02836 2.84485 D83 2.30274 0.00049 -0.00020 0.02693 0.02671 2.32946 D84 0.11764 0.00103 -0.00013 0.03139 0.03119 0.14883 D85 -1.86358 0.00008 -0.00012 0.01830 0.01809 -1.84548 D86 -0.92249 -0.00145 -0.00028 -0.03070 -0.03087 -0.95336 D87 -3.10759 -0.00091 -0.00021 -0.02624 -0.02639 -3.13399 D88 1.19437 -0.00186 -0.00020 -0.03932 -0.03949 1.15488 D89 -0.90742 -0.00031 0.00003 -0.01904 -0.01897 -0.92639 D90 -2.92974 -0.00055 0.00019 -0.02299 -0.02278 -2.95252 D91 1.43520 -0.00160 0.00023 -0.03022 -0.02996 1.40524 D92 1.32631 -0.00053 -0.00003 -0.02532 -0.02533 1.30097 D93 -0.69602 -0.00077 0.00013 -0.02928 -0.02914 -0.72516 D94 -2.61426 -0.00181 0.00016 -0.03651 -0.03632 -2.65058 D95 -2.96948 0.00078 -0.00006 -0.00973 -0.00980 -2.97927 D96 1.29138 0.00054 0.00010 -0.01369 -0.01360 1.27778 D97 -0.62686 -0.00051 0.00013 -0.02091 -0.02078 -0.64765 D98 1.06400 0.00005 0.00023 -0.02253 -0.02236 1.04163 D99 -1.06582 0.00022 0.00021 -0.01826 -0.01811 -1.08393 D100 -3.12129 0.00000 0.00022 -0.02233 -0.02217 3.13972 D101 -1.15065 0.00022 0.00018 -0.01269 -0.01248 -1.16314 D102 3.00272 0.00040 0.00016 -0.00841 -0.00823 2.99449 D103 0.94725 0.00017 0.00017 -0.01248 -0.01229 0.93495 D104 3.06426 -0.00035 0.00021 -0.01814 -0.01789 3.04638 D105 0.93445 -0.00018 0.00019 -0.01386 -0.01363 0.92081 D106 -1.12102 -0.00040 0.00020 -0.01793 -0.01769 -1.13872 D107 -1.38403 0.00047 -0.00038 0.04320 0.04285 -1.34118 D108 0.81367 0.00005 -0.00036 0.03440 0.03408 0.84774 D109 2.79717 0.00031 -0.00040 0.04115 0.04082 2.83799 D110 0.74803 0.00010 -0.00022 0.03096 0.03067 0.77870 D111 2.94573 -0.00033 -0.00020 0.02216 0.02190 2.96763 D112 -1.35396 -0.00007 -0.00024 0.02891 0.02865 -1.32531 D113 2.79338 0.00026 -0.00031 0.04020 0.03987 2.83325 D114 -1.29211 -0.00017 -0.00029 0.03140 0.03110 -1.26101 D115 0.69139 0.00009 -0.00033 0.03814 0.03784 0.72924 D116 -0.24698 -0.00035 -0.00013 -0.00483 -0.00500 -0.25198 D117 -2.40364 0.00009 -0.00010 0.00328 0.00315 -2.40049 D118 1.88769 -0.00001 -0.00007 -0.00397 -0.00409 1.88360 D119 1.72337 -0.00033 -0.00029 0.00357 0.00326 1.72663 D120 -0.43330 0.00012 -0.00026 0.01168 0.01141 -0.42188 D121 -2.42515 0.00002 -0.00022 0.00443 0.00418 -2.42097 D122 -2.63358 -0.00044 -0.00032 0.00438 0.00406 -2.62952 D123 1.49294 0.00001 -0.00029 0.01249 0.01221 1.50515 D124 -0.49891 -0.00009 -0.00026 0.00524 0.00497 -0.49394 D125 0.75288 -0.00024 0.00001 -0.00536 -0.00536 0.74751 D126 2.78214 0.00004 0.00003 -0.00866 -0.00860 2.77354 D127 -1.42891 -0.00073 0.00007 -0.01601 -0.01593 -1.44484 D128 3.14031 -0.00041 0.00018 -0.01762 -0.01752 3.12279 D129 -1.11362 -0.00013 0.00021 -0.02091 -0.02075 -1.13437 D130 0.95852 -0.00089 0.00025 -0.02827 -0.02809 0.93043 D131 -1.16156 -0.00073 0.00009 -0.01706 -0.01700 -1.17856 D132 0.86770 -0.00045 0.00011 -0.02036 -0.02023 0.84747 D133 2.93984 -0.00121 0.00015 -0.02771 -0.02757 2.91227 D134 -0.96947 0.00067 -0.00004 0.01823 0.01818 -0.95128 D135 -3.13098 0.00067 -0.00002 0.01360 0.01358 -3.11740 D136 1.13269 0.00036 0.00000 0.01145 0.01144 1.14413 D137 -3.00998 0.00026 -0.00005 0.02106 0.02099 -2.98898 D138 1.11170 0.00025 -0.00002 0.01643 0.01638 1.12808 D139 -0.90782 -0.00006 0.00000 0.01428 0.01425 -0.89358 D140 1.26687 -0.00021 -0.00011 0.02344 0.02333 1.29020 D141 -0.89464 -0.00021 -0.00009 0.01881 0.01872 -0.87592 D142 -2.91417 -0.00052 -0.00007 0.01666 0.01659 -2.89758 D143 2.03810 -0.00084 0.00014 -0.02462 -0.02445 2.01365 D144 -2.15631 -0.00082 0.00013 -0.02603 -0.02589 -2.18220 D145 -0.12248 0.00059 0.00015 -0.01984 -0.01966 -0.14214 D146 -2.37978 -0.00013 -0.00014 0.02392 0.02377 -2.35601 D147 1.69936 0.00011 -0.00008 0.01739 0.01734 1.71670 D148 -0.30178 -0.00057 -0.00013 0.01827 0.01815 -0.28364 D149 1.07629 0.00015 -0.00002 -0.00392 -0.00395 1.07234 D150 -1.05729 0.00004 -0.00003 -0.00287 -0.00288 -1.06017 D151 -3.11899 0.00020 0.00000 -0.00250 -0.00249 -3.12148 D152 -3.07505 0.00029 -0.00006 0.00494 0.00486 -3.07020 D153 1.07455 0.00018 -0.00006 0.00600 0.00593 1.08048 D154 -0.98715 0.00033 -0.00003 0.00637 0.00632 -0.98083 D155 -1.01711 -0.00004 -0.00005 -0.00103 -0.00108 -1.01819 D156 3.13249 -0.00015 -0.00006 0.00002 -0.00001 3.13248 D157 1.07079 0.00001 -0.00002 0.00039 0.00038 1.07117 D158 -0.97891 -0.00032 0.00015 -0.01901 -0.01879 -0.99770 D159 3.13047 0.00000 0.00014 -0.01201 -0.01184 3.11863 D160 1.11252 -0.00001 0.00015 -0.01505 -0.01488 1.09764 D161 1.14692 -0.00023 0.00017 -0.02050 -0.02030 1.12663 D162 -1.02688 0.00009 0.00016 -0.01350 -0.01335 -1.04023 D163 -3.04483 0.00007 0.00017 -0.01654 -0.01639 -3.06121 D164 -3.07095 -0.00037 0.00014 -0.02031 -0.02013 -3.09108 D165 1.03843 -0.00004 0.00012 -0.01331 -0.01318 1.02525 D166 -0.97952 -0.00006 0.00014 -0.01635 -0.01622 -0.99573 D167 0.61754 -0.00021 -0.00012 0.01528 0.01517 0.63272 D168 -1.49618 -0.00017 -0.00009 0.01243 0.01236 -1.48381 D169 2.71191 0.00005 -0.00007 0.01233 0.01227 2.72417 D170 0.74562 0.00031 0.00007 -0.01082 -0.01078 0.73484 D171 -1.37057 0.00008 0.00009 -0.01415 -0.01407 -1.38464 D172 2.84693 0.00005 0.00010 -0.01494 -0.01484 2.83209 D173 -0.90534 0.00007 0.00001 -0.00028 -0.00026 -0.90560 D174 1.21102 0.00018 0.00001 0.00098 0.00099 1.21201 D175 -2.95466 0.00031 -0.00005 0.00613 0.00608 -2.94858 D176 1.20210 -0.00020 0.00001 -0.00234 -0.00232 1.19978 D177 -2.96472 -0.00010 0.00000 -0.00107 -0.00107 -2.96580 D178 -0.84722 0.00004 -0.00005 0.00408 0.00402 -0.84320 D179 -2.94923 -0.00007 -0.00006 0.00417 0.00413 -2.94510 D180 -0.83286 0.00003 -0.00006 0.00544 0.00537 -0.82749 D181 1.28464 0.00017 -0.00012 0.01058 0.01047 1.29511 Item Value Threshold Converged? Maximum Force 0.003235 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.152136 0.001800 NO RMS Displacement 0.031288 0.001200 NO Predicted change in Energy=-5.694915D-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 2.689089 -1.096419 1.801793 2 6 0 1.806644 -1.840019 0.754384 3 6 0 3.321947 0.065189 0.994752 4 6 0 2.127358 -1.139357 -0.559604 5 6 0 3.540303 -0.579728 -0.423870 6 6 0 4.614386 -1.695438 -0.360887 7 6 0 4.002386 0.408000 -1.501052 8 6 0 2.399815 1.337457 0.979081 9 6 0 1.259133 -0.754172 -1.505817 10 1 0 1.656142 -0.242543 -2.378586 11 6 0 0.883883 1.101298 0.824192 12 6 0 0.032632 1.654116 -0.339429 13 6 0 -0.924272 0.544761 -0.954777 14 6 0 -0.235637 -0.808410 -1.401864 15 6 0 0.855138 2.305673 -1.473195 16 1 0 -1.289207 1.034715 -1.866292 17 6 0 -2.262849 0.256629 -0.177310 18 6 0 -2.939460 1.559319 0.292382 19 6 0 -1.998690 2.432064 1.121139 20 6 0 -0.800037 2.836186 0.272721 21 8 0 0.287168 0.563834 1.752194 22 1 0 3.470823 -1.747823 2.199660 23 1 0 2.095292 -0.733071 2.639531 24 1 0 0.748881 -1.792197 1.009551 25 1 0 2.075849 -2.900848 0.686831 26 1 0 4.283564 0.384419 1.413664 27 1 0 4.355700 -2.515482 0.309917 28 1 0 5.571778 -1.279011 -0.028782 29 1 0 4.762708 -2.122839 -1.358050 30 1 0 3.350930 1.273475 -1.604930 31 1 0 4.055672 -0.085344 -2.477407 32 1 0 5.006278 0.776869 -1.264044 33 1 0 2.494232 1.805488 1.965553 34 1 0 2.774416 2.052431 0.247189 35 1 0 -0.673415 -1.092450 -2.362413 36 1 0 -0.524197 -1.577900 -0.684421 37 1 0 -3.848489 1.308477 0.846545 38 1 0 -3.254840 2.124267 -0.596620 39 1 0 -1.678486 1.893997 2.016853 40 1 0 -2.528354 3.333941 1.448665 41 1 0 -0.119549 3.484005 0.839178 42 1 0 -1.166287 3.441667 -0.566211 43 1 0 1.560836 1.626778 -1.939294 44 1 0 1.411374 3.171859 -1.100106 45 1 0 0.180177 2.667800 -2.254859 46 16 0 -3.463004 -0.553721 -1.399180 47 16 0 -2.093950 -0.927523 1.274824 48 6 0 -3.609125 -2.190816 -0.593140 49 6 0 -3.572416 -1.947642 0.907614 50 1 0 -2.793777 -2.846019 -0.911021 51 1 0 -4.563333 -2.621984 -0.909686 52 1 0 -4.483231 -1.443255 1.243090 53 1 0 -3.458937 -2.882318 1.465957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4192978 0.1781739 0.1625804 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 2573.7730705482 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 = 2573.6907646909 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= 1.45D-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= 0.999997 -0.002041 0.000076 0.001265 Ang= -0.28 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= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 2646 464. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1950 68. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.88490090 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.000426039 -0.000114325 0.001029533 2 6 0.000835251 -0.000450586 0.000126087 3 6 0.000685635 0.000519976 0.000445010 4 6 0.000444171 -0.000642003 0.000051897 5 6 -0.000478544 0.000288822 -0.000261042 6 6 0.000692643 0.000567897 -0.000154511 7 6 -0.000459429 -0.000167705 -0.000043238 8 6 -0.001498217 -0.000897357 -0.000198205 9 6 -0.000393457 0.000644095 0.000133079 10 1 -0.000593495 -0.000193839 -0.000217159 11 6 0.000362245 0.000589145 -0.000481892 12 6 -0.000526106 -0.000078778 0.000300160 13 6 0.000300132 0.000645788 0.000013801 14 6 0.000776895 -0.000221507 -0.000947083 15 6 0.001149380 -0.000286720 -0.001072784 16 1 -0.000393623 0.000407253 0.000315097 17 6 -0.000346566 -0.000859994 -0.000352381 18 6 -0.000195553 -0.000307796 0.000195986 19 6 -0.000094901 -0.000323798 -0.000438710 20 6 -0.000934068 0.000117589 0.000329364 21 8 -0.001054046 0.000640407 0.002084362 22 1 0.000052430 0.000341582 0.000034752 23 1 0.000148996 0.000310326 -0.000138755 24 1 0.000411272 -0.000417829 0.000000852 25 1 -0.000115538 -0.000103958 0.000015372 26 1 -0.000014246 0.000319155 -0.000185021 27 1 -0.000171342 0.000130955 -0.000621247 28 1 -0.000302323 0.000181583 0.000093175 29 1 0.000233502 -0.000073745 -0.000219715 30 1 -0.000513868 0.000550279 0.000615198 31 1 0.000052510 -0.000026982 0.000132841 32 1 -0.000165280 0.000011961 -0.000298630 33 1 -0.000558086 0.000115343 0.000168022 34 1 0.000303859 0.000120320 -0.000264176 35 1 0.000124593 -0.000684162 -0.000445744 36 1 0.000086526 -0.000207582 0.000176177 37 1 -0.000201517 0.000023250 0.000212705 38 1 0.000051150 -0.000204711 -0.000047674 39 1 0.000258380 0.000086188 -0.000050324 40 1 0.000123167 -0.000005599 -0.000366583 41 1 -0.000128049 0.000029137 0.000137483 42 1 -0.000257604 0.000002765 0.000424632 43 1 0.001300238 -0.000464450 -0.000442443 44 1 0.000028170 -0.000135968 -0.000208962 45 1 0.000191272 -0.000017837 -0.000284446 46 16 0.000026493 -0.000087439 -0.000027656 47 16 0.000218649 0.000797809 0.000435840 48 6 0.000556725 -0.000438433 0.000147781 49 6 -0.000003520 0.000322397 0.000413572 50 1 -0.000003645 0.000033761 -0.000263227 51 1 -0.000280411 -0.000310761 0.000142284 52 1 -0.000142601 -0.000115080 -0.000040338 53 1 -0.000014286 0.000041163 -0.000103117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002084362 RMS 0.000451790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003547172 RMS 0.000689752 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 3 6 7 DE= -3.86D-05 DEPred=-5.69D-04 R= 6.77D-02 Trust test= 6.77D-02 RLast= 2.56D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 -1 0 1 0 Eigenvalues --- 0.00229 0.00233 0.00274 0.00311 0.00348 Eigenvalues --- 0.00395 0.00477 0.00689 0.00734 0.00909 Eigenvalues --- 0.01019 0.01263 0.01413 0.01726 0.01743 Eigenvalues --- 0.02156 0.02340 0.02784 0.02851 0.03110 Eigenvalues --- 0.03403 0.03574 0.03955 0.04056 0.04077 Eigenvalues --- 0.04139 0.04320 0.04385 0.04564 0.04745 Eigenvalues --- 0.04775 0.04823 0.04920 0.04996 0.05051 Eigenvalues --- 0.05151 0.05176 0.05194 0.05423 0.05480 Eigenvalues --- 0.05572 0.05591 0.05595 0.05640 0.05795 Eigenvalues --- 0.05818 0.05843 0.05954 0.06283 0.06384 Eigenvalues --- 0.06683 0.06881 0.07097 0.07582 0.07736 Eigenvalues --- 0.07869 0.07987 0.08146 0.08225 0.08776 Eigenvalues --- 0.08854 0.09320 0.09356 0.09492 0.09699 Eigenvalues --- 0.09927 0.10028 0.10336 0.10569 0.10885 Eigenvalues --- 0.10941 0.11001 0.11276 0.12006 0.12318 Eigenvalues --- 0.13131 0.13691 0.14434 0.15758 0.15885 Eigenvalues --- 0.15971 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16202 0.16506 0.16953 Eigenvalues --- 0.18596 0.19029 0.20022 0.20172 0.20899 Eigenvalues --- 0.21416 0.21929 0.22202 0.23512 0.23969 Eigenvalues --- 0.24656 0.24996 0.25342 0.25447 0.25508 Eigenvalues --- 0.25926 0.26417 0.27033 0.27193 0.27356 Eigenvalues --- 0.27761 0.27929 0.28243 0.28747 0.28785 Eigenvalues --- 0.29279 0.29414 0.29846 0.30233 0.32251 Eigenvalues --- 0.33262 0.33558 0.33718 0.33752 0.33767 Eigenvalues --- 0.33826 0.33852 0.33891 0.33961 0.33970 Eigenvalues --- 0.34024 0.34032 0.34061 0.34075 0.34079 Eigenvalues --- 0.34109 0.34116 0.34150 0.34202 0.34225 Eigenvalues --- 0.34340 0.34355 0.34383 0.34433 0.34461 Eigenvalues --- 0.34642 0.34975 0.34996 0.35165 0.35339 Eigenvalues --- 0.42139 0.53845 0.87910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.42744229D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51209 0.48791 Iteration 1 RMS(Cart)= 0.04439931 RMS(Int)= 0.00041353 Iteration 2 RMS(Cart)= 0.00084637 RMS(Int)= 0.00004193 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94501 0.00032 0.00192 -0.00022 0.00168 2.94670 R2 2.92826 -0.00093 0.00010 -0.00311 -0.00300 2.92525 R3 2.06468 0.00015 0.00006 0.00075 0.00081 2.06549 R4 2.05835 0.00028 0.00029 -0.00007 0.00022 2.05857 R5 2.87856 -0.00094 0.00116 -0.00304 -0.00189 2.87668 R6 2.05821 0.00036 -0.00089 0.00213 0.00124 2.05944 R7 2.07215 0.00013 0.00037 -0.00034 0.00003 2.07218 R8 2.97359 -0.00028 -0.00001 -0.00541 -0.00542 2.96817 R9 2.96948 -0.00067 -0.00128 -0.00515 -0.00645 2.96303 R10 2.07190 0.00023 0.00000 0.00076 0.00075 2.07266 R11 2.88332 0.00136 -0.00012 -0.00025 -0.00031 2.88301 R12 2.53357 -0.00020 -0.00028 -0.00026 -0.00053 2.53305 R13 2.92903 -0.00038 -0.00078 0.00062 -0.00016 2.92888 R14 2.89656 -0.00026 -0.00052 -0.00043 -0.00095 2.89561 R15 2.06090 0.00061 0.00017 0.00116 0.00133 2.06223 R16 2.07035 0.00019 0.00011 0.00050 0.00062 2.07097 R17 2.06923 -0.00019 -0.00023 -0.00023 -0.00047 2.06877 R18 2.05645 -0.00072 0.00009 0.00097 0.00106 2.05751 R19 2.06966 0.00007 -0.00015 0.00037 0.00022 2.06988 R20 2.07012 -0.00014 -0.00009 -0.00027 -0.00037 2.06975 R21 2.91399 0.00013 -0.00036 -0.00010 -0.00053 2.91346 R22 2.07104 -0.00019 -0.00015 0.00017 0.00002 2.07106 R23 2.05900 -0.00009 -0.00022 0.00033 0.00012 2.05912 R24 2.05373 -0.00035 -0.00050 0.00136 0.00087 2.05459 R25 2.83338 0.00092 0.00282 -0.00210 0.00079 2.83417 R26 2.91793 0.00168 0.00337 -0.00369 -0.00033 2.91760 R27 2.31915 -0.00172 -0.00197 0.00109 -0.00089 2.31826 R28 3.00281 -0.00042 0.00094 -0.00194 -0.00111 3.00170 R29 2.91928 -0.00137 -0.00074 -0.00174 -0.00248 2.91680 R30 2.96714 -0.00098 -0.00006 -0.00130 -0.00137 2.96577 R31 2.99101 -0.00095 0.00121 -0.01117 -0.00995 2.98106 R32 2.07362 -0.00033 -0.00080 0.00030 -0.00050 2.07312 R33 2.97550 -0.00064 0.00245 -0.00843 -0.00602 2.96948 R34 2.06576 0.00050 0.00012 0.00143 0.00155 2.06731 R35 2.06154 -0.00021 -0.00104 0.00170 0.00066 2.06220 R36 2.04942 -0.00130 -0.00014 0.00234 0.00220 2.05162 R37 2.06912 -0.00015 -0.00041 0.00008 -0.00033 2.06879 R38 2.06811 0.00006 -0.00017 0.00021 0.00004 2.06816 R39 2.91252 -0.00045 -0.00231 0.00125 -0.00104 2.91147 R40 3.58052 0.00015 0.00230 -0.00350 -0.00119 3.57933 R41 3.55522 -0.00027 0.00003 -0.00335 -0.00331 3.55190 R42 2.88675 0.00044 -0.00002 -0.00001 0.00003 2.88678 R43 2.06694 -0.00023 -0.00021 -0.00010 -0.00030 2.06664 R44 2.07780 0.00014 0.00009 0.00026 0.00035 2.07815 R45 2.87828 0.00104 0.00076 0.00141 0.00221 2.88050 R46 2.06521 -0.00007 -0.00017 0.00032 0.00016 2.06537 R47 2.07113 0.00024 0.00035 0.00041 0.00076 2.07189 R48 2.07320 0.00001 -0.00017 0.00020 0.00003 2.07323 R49 2.07401 0.00004 -0.00041 0.00042 0.00001 2.07402 R50 3.45935 -0.00030 0.00046 -0.00324 -0.00278 3.45657 R51 3.46462 0.00028 0.00036 -0.00124 -0.00088 3.46374 R52 2.87384 0.00030 0.00190 -0.00157 0.00031 2.87415 R53 2.06589 -0.00014 0.00023 -0.00052 -0.00030 2.06559 R54 2.06717 0.00023 0.00026 0.00035 0.00061 2.06779 R55 2.06710 -0.00005 0.00021 -0.00022 -0.00001 2.06710 R56 2.06857 0.00006 0.00002 0.00003 0.00005 2.06862 A1 1.81203 0.00035 -0.00066 -0.00087 -0.00157 1.81046 A2 1.94487 -0.00012 0.00084 0.00221 0.00309 1.94795 A3 1.94700 0.00020 0.00223 -0.00118 0.00104 1.94804 A4 1.92237 -0.00006 -0.00265 0.00333 0.00068 1.92306 A5 1.95320 -0.00035 0.00179 -0.00230 -0.00048 1.95271 A6 1.88479 -0.00002 -0.00151 -0.00106 -0.00258 1.88221 A7 1.81426 0.00000 -0.00023 -0.00140 -0.00167 1.81259 A8 1.95143 0.00046 0.00005 0.00346 0.00351 1.95494 A9 1.94335 -0.00023 0.00202 -0.00267 -0.00061 1.94274 A10 1.96749 -0.00019 -0.00314 0.00282 -0.00032 1.96717 A11 1.91789 -0.00009 0.00358 -0.00588 -0.00227 1.91561 A12 1.87061 0.00004 -0.00207 0.00325 0.00116 1.87177 A13 1.79156 -0.00021 -0.00228 -0.00287 -0.00519 1.78637 A14 1.95246 -0.00198 -0.00067 -0.00384 -0.00447 1.94800 A15 1.95786 0.00030 -0.00015 0.00040 0.00024 1.95810 A16 1.98698 0.00202 0.00019 -0.00094 -0.00087 1.98611 A17 1.91993 -0.00042 0.00310 0.00059 0.00374 1.92367 A18 1.85747 0.00030 -0.00013 0.00631 0.00621 1.86367 A19 1.86183 -0.00026 -0.00193 0.00074 -0.00120 1.86063 A20 2.22006 -0.00222 0.00088 -0.00428 -0.00346 2.21659 A21 2.16169 0.00243 0.00200 0.00182 0.00390 2.16558 A22 1.67300 0.00006 0.00016 -0.00077 -0.00065 1.67234 A23 1.93322 -0.00057 -0.00086 -0.00465 -0.00547 1.92775 A24 1.99467 0.00037 0.00165 -0.00047 0.00118 1.99585 A25 1.96201 0.00013 -0.00084 0.00131 0.00045 1.96247 A26 2.04093 0.00016 -0.00143 0.00165 0.00025 2.04118 A27 1.85824 -0.00016 0.00114 0.00218 0.00331 1.86155 A28 1.98437 -0.00037 -0.00181 0.00153 -0.00028 1.98409 A29 1.92226 0.00058 0.00170 0.00206 0.00377 1.92603 A30 1.91540 -0.00034 -0.00127 -0.00083 -0.00210 1.91331 A31 1.88245 -0.00012 0.00035 -0.00177 -0.00142 1.88103 A32 1.87420 0.00026 0.00056 -0.00110 -0.00054 1.87366 A33 1.88183 0.00000 0.00057 -0.00005 0.00052 1.88234 A34 1.98134 0.00086 -0.00063 0.00219 0.00156 1.98290 A35 1.92931 0.00016 0.00088 0.00080 0.00168 1.93099 A36 1.91900 -0.00071 -0.00154 -0.00132 -0.00286 1.91614 A37 1.87788 -0.00026 0.00010 -0.00076 -0.00067 1.87721 A38 1.87701 -0.00019 0.00100 -0.00153 -0.00053 1.87648 A39 1.87545 0.00012 0.00027 0.00052 0.00079 1.87624 A40 2.04194 -0.00206 0.00208 -0.00182 0.00001 2.04195 A41 1.86109 -0.00119 -0.00242 -0.00429 -0.00664 1.85445 A42 1.91371 0.00205 0.00207 0.00392 0.00605 1.91976 A43 1.81369 0.00087 -0.00197 0.00298 0.00111 1.81480 A44 1.95089 0.00048 -0.00073 0.00224 0.00154 1.95243 A45 1.87001 -0.00024 0.00048 -0.00391 -0.00346 1.86656 A46 2.05495 0.00110 -0.00090 0.00434 0.00344 2.05839 A47 2.19725 -0.00264 0.00042 -0.00519 -0.00482 2.19244 A48 2.02294 0.00153 0.00106 0.00165 0.00272 2.02566 A49 2.16860 0.00355 0.00441 -0.00449 0.00006 2.16866 A50 2.05909 -0.00317 -0.00171 0.00078 -0.00068 2.05841 A51 2.04720 -0.00032 -0.00005 0.00197 0.00215 2.04935 A52 1.95397 -0.00029 0.00388 0.00640 0.01021 1.96419 A53 1.99385 0.00090 0.00091 -0.00542 -0.00448 1.98937 A54 1.84220 0.00047 0.00096 -0.00198 -0.00096 1.84124 A55 1.90802 0.00025 -0.00132 -0.00633 -0.00762 1.90040 A56 1.93608 -0.00015 0.00112 0.00014 0.00126 1.93733 A57 1.82447 -0.00126 -0.00616 0.00755 0.00138 1.82585 A58 2.03113 0.00088 0.00305 0.00215 0.00510 2.03623 A59 1.78261 -0.00045 -0.00439 0.00210 -0.00225 1.78036 A60 2.03587 0.00063 -0.00012 0.01075 0.01060 2.04647 A61 1.86689 0.00065 -0.00035 -0.00796 -0.00831 1.85858 A62 1.93147 -0.00177 0.00118 -0.01062 -0.00933 1.92214 A63 1.78149 0.00016 -0.00065 0.00305 0.00232 1.78382 A64 2.00689 0.00125 0.00335 -0.00250 0.00071 2.00760 A65 1.92594 0.00021 0.00219 -0.00092 0.00130 1.92724 A66 1.91220 -0.00051 -0.00216 0.00431 0.00220 1.91440 A67 1.87141 0.00021 -0.00149 -0.00150 -0.00290 1.86851 A68 1.87778 -0.00124 0.00013 0.00206 0.00218 1.87996 A69 1.86363 0.00000 -0.00248 -0.00146 -0.00396 1.85967 A70 1.97997 0.00076 0.00129 -0.00078 0.00051 1.98048 A71 1.93271 -0.00023 -0.00004 -0.00016 -0.00020 1.93251 A72 1.91281 -0.00056 -0.00254 0.00160 -0.00094 1.91186 A73 1.88714 0.00001 0.00091 -0.00011 0.00080 1.88794 A74 1.87705 -0.00014 0.00067 -0.00176 -0.00109 1.87596 A75 1.87017 0.00014 -0.00032 0.00127 0.00095 1.87112 A76 1.94875 -0.00014 -0.00018 0.00267 0.00245 1.95119 A77 1.87374 0.00008 0.00071 -0.00274 -0.00203 1.87171 A78 2.00422 -0.00037 0.00057 -0.00911 -0.00849 1.99572 A79 1.85453 -0.00014 0.00104 0.00093 0.00200 1.85653 A80 1.91366 0.00028 -0.00399 0.00773 0.00373 1.91739 A81 1.86025 0.00034 0.00218 0.00080 0.00296 1.86321 A82 1.95828 -0.00005 -0.00242 0.00170 -0.00077 1.95751 A83 1.90225 -0.00006 -0.00247 0.00364 0.00119 1.90343 A84 1.88999 -0.00005 0.00041 0.00195 0.00237 1.89237 A85 1.94763 0.00009 0.00093 -0.00234 -0.00139 1.94624 A86 1.89837 0.00009 0.00363 -0.00376 -0.00009 1.89827 A87 1.86408 -0.00003 0.00005 -0.00127 -0.00122 1.86285 A88 1.91138 -0.00018 0.00024 0.00063 0.00095 1.91234 A89 1.92176 0.00019 0.00042 0.00063 0.00101 1.92277 A90 1.91201 -0.00011 -0.00041 -0.00009 -0.00050 1.91151 A91 1.93541 -0.00007 0.00007 -0.00071 -0.00066 1.93475 A92 1.90546 0.00032 -0.00050 0.00270 0.00217 1.90764 A93 1.87739 -0.00015 0.00015 -0.00319 -0.00303 1.87436 A94 2.02057 0.00003 0.00554 -0.00279 0.00272 2.02329 A95 1.89326 -0.00011 -0.00129 0.00006 -0.00117 1.89209 A96 1.86951 -0.00036 -0.00337 0.00274 -0.00065 1.86885 A97 1.93606 0.00027 0.00085 -0.00199 -0.00112 1.93494 A98 1.88551 0.00014 -0.00157 0.00227 0.00071 1.88621 A99 1.85032 0.00001 -0.00086 0.00014 -0.00072 1.84960 A100 1.72044 0.00000 -0.00075 -0.00143 -0.00213 1.71831 A101 1.69433 -0.00039 -0.00339 0.00301 -0.00035 1.69399 A102 1.86460 -0.00018 0.00039 -0.00006 0.00033 1.86493 A103 1.92667 0.00017 0.00163 -0.00248 -0.00086 1.92581 A104 1.86994 0.00004 0.00140 0.00121 0.00260 1.87254 A105 1.94419 -0.00027 -0.00210 -0.00007 -0.00218 1.94201 A106 1.94943 0.00042 0.00040 0.00228 0.00269 1.95211 A107 1.90732 -0.00016 -0.00149 -0.00087 -0.00235 1.90497 A108 1.88188 0.00037 0.00140 0.00067 0.00205 1.88393 A109 1.93208 -0.00002 -0.00029 0.00022 -0.00006 1.93202 A110 1.86433 -0.00014 0.00173 -0.00094 0.00080 1.86513 A111 1.93509 -0.00020 -0.00189 0.00158 -0.00030 1.93479 A112 1.94908 0.00001 0.00023 -0.00087 -0.00064 1.94844 A113 1.90034 -0.00002 -0.00104 -0.00074 -0.00178 1.89856 D1 0.10049 0.00026 0.00278 0.01257 0.01532 0.11581 D2 -2.02677 0.00024 0.00668 0.00817 0.01484 -2.01193 D3 2.16442 0.00003 0.00789 0.00350 0.01138 2.17580 D4 -1.96820 0.00018 0.00589 0.00804 0.01390 -1.95430 D5 2.18772 0.00017 0.00978 0.00364 0.01342 2.20115 D6 0.09573 -0.00004 0.01099 -0.00103 0.00996 0.10569 D7 2.20689 0.00015 0.00569 0.00868 0.01433 2.22122 D8 0.07962 0.00014 0.00958 0.00428 0.01386 0.09348 D9 -2.01237 -0.00007 0.01079 -0.00039 0.01040 -2.00197 D10 -0.61255 -0.00036 -0.00427 -0.01265 -0.01691 -0.62946 D11 1.52456 0.00089 -0.00579 -0.01756 -0.02342 1.50114 D12 -2.67273 0.00012 -0.00652 -0.01186 -0.01841 -2.69114 D13 1.47156 -0.00033 -0.00494 -0.00892 -0.01384 1.45773 D14 -2.67451 0.00092 -0.00646 -0.01383 -0.02035 -2.69486 D15 -0.58861 0.00015 -0.00719 -0.00813 -0.01534 -0.60395 D16 -2.71476 -0.00063 -0.00747 -0.00951 -0.01695 -2.73171 D17 -0.57765 0.00063 -0.00899 -0.01442 -0.02346 -0.60111 D18 1.50825 -0.00015 -0.00973 -0.00872 -0.01845 1.48980 D19 0.47133 -0.00036 -0.00021 -0.00910 -0.00928 0.46205 D20 -2.37759 -0.00068 -0.00393 -0.00341 -0.00731 -2.38490 D21 2.58789 0.00009 -0.00200 -0.00426 -0.00626 2.58164 D22 -0.26102 -0.00023 -0.00572 0.00143 -0.00429 -0.26531 D23 -1.61006 -0.00004 -0.00422 -0.00234 -0.00654 -1.61661 D24 1.82421 -0.00037 -0.00794 0.00335 -0.00458 1.81963 D25 0.86558 0.00003 0.00502 0.00684 0.01185 0.87743 D26 -1.17067 0.00003 0.00614 0.00717 0.01331 -1.15736 D27 3.01381 0.00041 0.00413 0.00812 0.01224 3.02605 D28 -1.24804 0.00150 0.00721 0.01388 0.02107 -1.22697 D29 2.99890 0.00150 0.00833 0.01421 0.02253 3.02142 D30 0.90019 0.00188 0.00632 0.01516 0.02146 0.92165 D31 2.95237 0.00007 0.00503 0.00601 0.01101 2.96339 D32 0.91612 0.00007 0.00615 0.00634 0.01247 0.92859 D33 -1.18259 0.00045 0.00414 0.00728 0.01141 -1.17118 D34 -0.69890 0.00047 0.00747 0.01856 0.02596 -0.67294 D35 1.32069 -0.00046 0.00446 0.01823 0.02268 1.34337 D36 -2.94353 -0.00035 0.00475 0.01329 0.01805 -2.92547 D37 1.32235 0.00018 0.00423 0.01163 0.01575 1.33810 D38 -2.94125 -0.00075 0.00122 0.01130 0.01247 -2.92878 D39 -0.92228 -0.00064 0.00151 0.00636 0.00784 -0.91444 D40 -2.84294 0.00111 0.00815 0.01619 0.02427 -2.81867 D41 -0.82334 0.00017 0.00514 0.01586 0.02098 -0.80236 D42 1.19562 0.00028 0.00543 0.01092 0.01635 1.21198 D43 -0.82354 0.00009 -0.00307 0.00057 -0.00251 -0.82605 D44 1.18935 -0.00049 -0.00421 -0.00465 -0.00885 1.18050 D45 -2.93637 -0.00046 -0.00454 0.00093 -0.00361 -2.93998 D46 2.03765 -0.00056 0.00030 -0.00615 -0.00591 2.03174 D47 -2.23264 -0.00113 -0.00084 -0.01137 -0.01225 -2.24489 D48 -0.07517 -0.00111 -0.00118 -0.00579 -0.00701 -0.08218 D49 3.11735 -0.00103 0.00366 -0.01780 -0.01418 3.10317 D50 0.11778 -0.00103 -0.00170 -0.02506 -0.02677 0.09102 D51 0.31505 -0.00081 -0.00003 -0.01079 -0.01081 0.30423 D52 -2.68452 -0.00081 -0.00539 -0.01805 -0.02340 -2.70792 D53 1.05575 -0.00005 0.00032 -0.01256 -0.01225 1.04350 D54 -1.05910 -0.00006 -0.00012 -0.01285 -0.01299 -1.07209 D55 -3.12820 -0.00021 -0.00107 -0.01354 -0.01463 3.14035 D56 -0.79304 0.00012 0.00102 -0.00981 -0.00877 -0.80181 D57 -2.90789 0.00011 0.00057 -0.01010 -0.00951 -2.91740 D58 1.30619 -0.00004 -0.00038 -0.01078 -0.01115 1.29504 D59 -3.04918 -0.00006 0.00259 -0.01458 -0.01200 -3.06118 D60 1.11916 -0.00007 0.00215 -0.01488 -0.01274 1.10642 D61 -0.94995 -0.00021 0.00120 -0.01556 -0.01437 -0.96432 D62 -0.94857 -0.00009 -0.00322 0.00552 0.00232 -0.94625 D63 -3.06057 -0.00046 -0.00356 0.00440 0.00086 -3.05971 D64 1.15481 -0.00026 -0.00347 0.00409 0.00064 1.15545 D65 0.98496 0.00036 -0.00280 0.00529 0.00248 0.98744 D66 -1.12704 -0.00001 -0.00314 0.00417 0.00102 -1.12602 D67 3.08834 0.00019 -0.00305 0.00386 0.00080 3.08914 D68 -3.08862 0.00052 -0.00403 0.01014 0.00611 -3.08251 D69 1.08257 0.00014 -0.00437 0.00902 0.00465 1.08722 D70 -0.98524 0.00034 -0.00427 0.00871 0.00443 -0.98081 D71 -2.08996 -0.00201 -0.00865 -0.02187 -0.03043 -2.12039 D72 1.19375 -0.00244 -0.03700 -0.00729 -0.04428 1.14947 D73 2.14762 -0.00002 -0.00537 -0.01764 -0.02295 2.12466 D74 -0.85186 -0.00046 -0.03371 -0.00306 -0.03680 -0.88866 D75 0.13673 -0.00045 -0.00449 -0.01575 -0.02023 0.11650 D76 -2.86275 -0.00089 -0.03284 -0.00117 -0.03408 -2.89683 D77 1.68047 -0.00176 -0.00784 0.00867 0.00075 1.68122 D78 -2.48359 -0.00043 -0.00566 0.00418 -0.00155 -2.48514 D79 -0.43647 -0.00062 -0.00869 0.00445 -0.00428 -0.44075 D80 -1.32139 -0.00174 -0.01298 0.00132 -0.01169 -1.33308 D81 0.79773 -0.00041 -0.01081 -0.00317 -0.01400 0.78374 D82 2.84485 -0.00060 -0.01384 -0.00291 -0.01673 2.82812 D83 2.32946 -0.00045 -0.01303 -0.01422 -0.02736 2.30210 D84 0.14883 -0.00128 -0.01522 -0.00654 -0.02182 0.12702 D85 -1.84548 -0.00051 -0.00883 -0.01169 -0.02063 -1.86611 D86 -0.95336 -0.00023 0.01506 -0.02879 -0.01379 -0.96715 D87 -3.13399 -0.00106 0.01288 -0.02112 -0.00825 3.14095 D88 1.15488 -0.00029 0.01927 -0.02626 -0.00705 1.14783 D89 -0.92639 0.00136 0.00926 0.02062 0.02987 -0.89652 D90 -2.95252 0.00045 0.01111 0.02788 0.03901 -2.91351 D91 1.40524 0.00027 0.01462 0.01849 0.03319 1.43843 D92 1.30097 0.00253 0.01236 0.01337 0.02568 1.32665 D93 -0.72516 0.00161 0.01422 0.02063 0.03482 -0.69034 D94 -2.65058 0.00143 0.01772 0.01124 0.02900 -2.62158 D95 -2.97927 0.00106 0.00478 0.01889 0.02362 -2.95566 D96 1.27778 0.00015 0.00664 0.02616 0.03276 1.31054 D97 -0.64765 -0.00003 0.01014 0.01676 0.02694 -0.62070 D98 1.04163 0.00036 0.01091 0.01065 0.02152 1.06316 D99 -1.08393 -0.00003 0.00884 0.01146 0.02026 -1.06367 D100 3.13972 0.00029 0.01082 0.00902 0.01980 -3.12366 D101 -1.16314 -0.00015 0.00609 0.01142 0.01750 -1.14563 D102 2.99449 -0.00053 0.00402 0.01223 0.01624 3.01073 D103 0.93495 -0.00022 0.00600 0.00978 0.01578 0.95073 D104 3.04638 0.00059 0.00873 0.01024 0.01901 3.06538 D105 0.92081 0.00021 0.00665 0.01106 0.01775 0.93856 D106 -1.13872 0.00052 0.00863 0.00861 0.01728 -1.12143 D107 -1.34118 -0.00004 -0.02091 -0.01119 -0.03206 -1.37324 D108 0.84774 0.00026 -0.01663 -0.01591 -0.03249 0.81525 D109 2.83799 0.00004 -0.01992 -0.01434 -0.03422 2.80376 D110 0.77870 -0.00018 -0.01496 -0.00460 -0.01958 0.75912 D111 2.96763 0.00011 -0.01068 -0.00932 -0.02001 2.94761 D112 -1.32531 -0.00011 -0.01398 -0.00775 -0.02175 -1.34706 D113 2.83325 -0.00068 -0.01945 -0.00771 -0.02716 2.80609 D114 -1.26101 -0.00039 -0.01517 -0.01242 -0.02760 -1.28861 D115 0.72924 -0.00061 -0.01847 -0.01086 -0.02933 0.69990 D116 -0.25198 0.00063 0.00244 -0.01222 -0.00981 -0.26179 D117 -2.40049 -0.00063 -0.00154 -0.00821 -0.00977 -2.41026 D118 1.88360 -0.00013 0.00200 -0.00678 -0.00483 1.87877 D119 1.72663 0.00099 -0.00159 -0.01379 -0.01542 1.71121 D120 -0.42188 -0.00027 -0.00557 -0.00977 -0.01539 -0.43727 D121 -2.42097 0.00023 -0.00204 -0.00835 -0.01045 -2.43142 D122 -2.62952 0.00069 -0.00198 -0.01929 -0.02121 -2.65073 D123 1.50515 -0.00058 -0.00596 -0.01527 -0.02117 1.48398 D124 -0.49394 -0.00007 -0.00242 -0.01385 -0.01623 -0.51017 D125 0.74751 0.00002 0.00262 -0.02394 -0.02132 0.72619 D126 2.77354 -0.00018 0.00419 -0.02299 -0.01879 2.75475 D127 -1.44484 0.00007 0.00777 -0.02938 -0.02156 -1.46640 D128 3.12279 0.00008 0.00855 -0.02101 -0.01255 3.11023 D129 -1.13437 -0.00012 0.01013 -0.02006 -0.01002 -1.14439 D130 0.93043 0.00013 0.01371 -0.02645 -0.01279 0.91764 D131 -1.17856 0.00020 0.00829 -0.03277 -0.02452 -1.20307 D132 0.84747 -0.00001 0.00987 -0.03182 -0.02199 0.82548 D133 2.91227 0.00025 0.01345 -0.03821 -0.02476 2.88751 D134 -0.95128 0.00012 -0.00887 0.01701 0.00812 -0.94317 D135 -3.11740 0.00008 -0.00662 0.01618 0.00957 -3.10783 D136 1.14413 0.00017 -0.00558 0.01468 0.00910 1.15322 D137 -2.98898 0.00019 -0.01024 0.01833 0.00806 -2.98092 D138 1.12808 0.00015 -0.00799 0.01750 0.00952 1.13760 D139 -0.89358 0.00024 -0.00695 0.01600 0.00904 -0.88453 D140 1.29020 -0.00026 -0.01138 0.01313 0.00171 1.29190 D141 -0.87592 -0.00031 -0.00914 0.01230 0.00316 -0.87276 D142 -2.89758 -0.00022 -0.00809 0.01080 0.00269 -2.89489 D143 2.01365 -0.00014 0.01193 -0.03078 -0.01884 1.99482 D144 -2.18220 -0.00034 0.01263 -0.02857 -0.01597 -2.19818 D145 -0.14214 0.00007 0.00959 -0.01886 -0.00929 -0.15143 D146 -2.35601 -0.00009 -0.01160 0.02730 0.01569 -2.34033 D147 1.71670 0.00017 -0.00846 0.02435 0.01594 1.73265 D148 -0.28364 0.00002 -0.00885 0.01903 0.01017 -0.27346 D149 1.07234 -0.00016 0.00193 0.00031 0.00225 1.07459 D150 -1.06017 -0.00008 0.00141 0.00038 0.00179 -1.05838 D151 -3.12148 0.00006 0.00122 0.00395 0.00519 -3.11629 D152 -3.07020 -0.00020 -0.00237 0.00459 0.00221 -3.06799 D153 1.08048 -0.00012 -0.00289 0.00465 0.00175 1.08223 D154 -0.98083 0.00002 -0.00308 0.00823 0.00515 -0.97568 D155 -1.01819 -0.00012 0.00053 -0.00069 -0.00017 -1.01836 D156 3.13248 -0.00005 0.00000 -0.00062 -0.00063 3.13186 D157 1.07117 0.00009 -0.00019 0.00295 0.00277 1.07394 D158 -0.99770 0.00011 0.00917 -0.00644 0.00277 -0.99493 D159 3.11863 0.00000 0.00578 -0.00264 0.00317 3.12180 D160 1.09764 -0.00023 0.00726 -0.00304 0.00424 1.10188 D161 1.12663 0.00018 0.00990 -0.00569 0.00424 1.13086 D162 -1.04023 0.00008 0.00651 -0.00189 0.00464 -1.03559 D163 -3.06121 -0.00016 0.00800 -0.00229 0.00571 -3.05550 D164 -3.09108 0.00016 0.00982 -0.00836 0.00147 -3.08961 D165 1.02525 0.00005 0.00643 -0.00456 0.00187 1.02712 D166 -0.99573 -0.00018 0.00791 -0.00496 0.00294 -0.99279 D167 0.63272 -0.00028 -0.00740 0.01175 0.00433 0.63705 D168 -1.48381 0.00006 -0.00603 0.01332 0.00727 -1.47654 D169 2.72417 0.00014 -0.00598 0.01502 0.00904 2.73321 D170 0.73484 -0.00006 0.00526 -0.01343 -0.00815 0.72669 D171 -1.38464 -0.00004 0.00687 -0.01594 -0.00906 -1.39370 D172 2.83209 0.00008 0.00724 -0.01462 -0.00737 2.82472 D173 -0.90560 0.00009 0.00013 0.00127 0.00140 -0.90420 D174 1.21201 0.00018 -0.00048 0.00294 0.00246 1.21447 D175 -2.94858 0.00003 -0.00297 0.00249 -0.00047 -2.94904 D176 1.19978 0.00002 0.00113 -0.00184 -0.00072 1.19906 D177 -2.96580 0.00011 0.00052 -0.00018 0.00035 -2.96545 D178 -0.84320 -0.00004 -0.00196 -0.00062 -0.00258 -0.84578 D179 -2.94510 -0.00008 -0.00201 -0.00138 -0.00341 -2.94851 D180 -0.82749 0.00001 -0.00262 0.00028 -0.00234 -0.82983 D181 1.29511 -0.00014 -0.00511 -0.00016 -0.00527 1.28984 Item Value Threshold Converged? Maximum Force 0.003547 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.190194 0.001800 NO RMS Displacement 0.044263 0.001200 NO Predicted change in Energy=-5.120686D-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 2.717570 -1.008796 1.819705 2 6 0 1.795856 -1.773397 0.821045 3 6 0 3.350207 0.108063 0.954472 4 6 0 2.115412 -1.141754 -0.526629 5 6 0 3.541207 -0.607504 -0.430645 6 6 0 4.591334 -1.741452 -0.314154 7 6 0 4.014470 0.315293 -1.558641 8 6 0 2.432610 1.377827 0.889360 9 6 0 1.240848 -0.781902 -1.476575 10 1 0 1.630131 -0.307087 -2.373854 11 6 0 0.912479 1.138630 0.794812 12 6 0 0.021156 1.656117 -0.354737 13 6 0 -0.934177 0.529535 -0.938921 14 6 0 -0.252969 -0.831828 -1.352667 15 6 0 0.807158 2.297267 -1.518153 16 1 0 -1.292773 0.992802 -1.866445 17 6 0 -2.274258 0.251042 -0.166995 18 6 0 -2.950274 1.556215 0.294780 19 6 0 -2.007011 2.434898 1.114407 20 6 0 -0.811125 2.836714 0.258914 21 8 0 0.351974 0.617195 1.753410 22 1 0 3.497146 -1.658304 2.226000 23 1 0 2.151823 -0.602269 2.657167 24 1 0 0.742875 -1.685462 1.087843 25 1 0 2.036516 -2.842908 0.795520 26 1 0 4.319586 0.437728 1.347663 27 1 0 4.323829 -2.513981 0.408718 28 1 0 5.564310 -1.331243 -0.020782 29 1 0 4.712799 -2.231304 -1.285625 30 1 0 3.383129 1.191101 -1.699447 31 1 0 4.047506 -0.224757 -2.511012 32 1 0 5.028469 0.670637 -1.346163 33 1 0 2.559868 1.897590 1.845797 34 1 0 2.786276 2.053572 0.111157 35 1 0 -0.704427 -1.141756 -2.299722 36 1 0 -0.535624 -1.582799 -0.613062 37 1 0 -3.856912 1.310091 0.854629 38 1 0 -3.270391 2.115891 -0.596091 39 1 0 -1.681946 1.903392 2.012384 40 1 0 -2.537922 3.336700 1.441471 41 1 0 -0.128738 3.485896 0.821540 42 1 0 -1.180115 3.440946 -0.579724 43 1 0 1.496860 1.613167 -2.002920 44 1 0 1.375817 3.165361 -1.169539 45 1 0 0.107240 2.653553 -2.280344 46 16 0 -3.467981 -0.564500 -1.390733 47 16 0 -2.100389 -0.927093 1.287176 48 6 0 -3.593598 -2.204815 -0.591149 49 6 0 -3.562201 -1.966816 0.910721 50 1 0 -2.767393 -2.846372 -0.908292 51 1 0 -4.539075 -2.651884 -0.912916 52 1 0 -4.481205 -1.477947 1.246829 53 1 0 -3.437698 -2.902449 1.465143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4188468 0.1778886 0.1621883 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 2573.2469832903 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 = 2573.1648371567 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= 1.45D-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= 0.999954 0.009421 -0.001964 -0.000258 Ang= 1.10 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= 25754700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1846 153. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1762 1633. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.88510614 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.000034683 0.000590564 -0.000787101 2 6 -0.000970920 -0.000210581 0.000003307 3 6 -0.000437061 0.000493430 0.000047753 4 6 0.000262131 -0.000587781 0.000397413 5 6 0.000275753 0.000164832 -0.000064364 6 6 -0.000247354 -0.000296555 0.000173021 7 6 -0.000188176 -0.000396478 0.000096555 8 6 0.000628998 0.000540255 -0.000288899 9 6 -0.000676670 0.000173134 0.000400833 10 1 -0.000631445 -0.000029180 -0.000282928 11 6 -0.001222402 -0.000477922 -0.000572174 12 6 -0.000143530 0.000027512 -0.000050168 13 6 0.000387752 -0.000397472 0.000759296 14 6 -0.000642407 -0.000251543 0.000680616 15 6 0.000731204 0.000043919 0.000154121 16 1 0.000308590 0.000602762 -0.000113447 17 6 0.000594860 -0.000542846 -0.000201951 18 6 0.000057458 -0.000272525 -0.000103161 19 6 -0.000328171 0.000049642 -0.000120325 20 6 -0.000107019 0.000211464 0.000181035 21 8 0.001414362 -0.000407012 0.000242742 22 1 0.000208012 -0.000081545 0.000027542 23 1 -0.000246489 0.000104148 -0.000022534 24 1 -0.000390925 0.000197169 0.000588325 25 1 -0.000232964 -0.000017153 -0.000292461 26 1 0.000203410 0.000000320 -0.000103107 27 1 0.000217401 -0.000139211 0.000228370 28 1 0.000100725 -0.000042742 -0.000051568 29 1 0.000009152 -0.000028758 0.000129585 30 1 0.000014563 -0.000049865 -0.000184481 31 1 0.000017494 0.000045556 0.000048096 32 1 -0.000013038 0.000000771 -0.000025872 33 1 0.000074495 0.000030656 -0.000117003 34 1 -0.000207935 0.000021738 -0.000290636 35 1 -0.000136829 -0.000092266 -0.000097217 36 1 0.000078621 0.000225277 0.000966595 37 1 -0.000301600 -0.000092623 0.000082012 38 1 -0.000213048 -0.000100518 0.000103366 39 1 -0.000173774 0.000124527 0.000086119 40 1 -0.000037668 -0.000047109 0.000029344 41 1 0.000054267 -0.000058497 0.000104770 42 1 -0.000151659 -0.000043755 0.000031969 43 1 0.000569425 0.000135500 -0.000168012 44 1 0.000140106 -0.000182683 0.000020608 45 1 0.000135330 0.000084015 -0.000129139 46 16 0.000523728 -0.000154906 -0.000614372 47 16 0.001128610 0.001180548 -0.000499267 48 6 -0.000019288 -0.000222444 0.000390854 49 6 -0.000257051 0.000054627 -0.000648328 50 1 -0.000113643 -0.000009182 -0.000153273 51 1 0.000001338 0.000070739 -0.000031744 52 1 -0.000048901 -0.000007769 0.000074813 53 1 -0.000032505 0.000067817 -0.000035530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414362 RMS 0.000361711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002583980 RMS 0.000429270 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 2 4 5 3 6 7 8 DE= -2.05D-04 DEPred=-5.12D-04 R= 4.01D-01 Trust test= 4.01D-01 RLast= 2.25D-01 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 -1 0 1 0 Eigenvalues --- 0.00230 0.00234 0.00272 0.00295 0.00370 Eigenvalues --- 0.00447 0.00542 0.00726 0.00789 0.00900 Eigenvalues --- 0.01080 0.01252 0.01420 0.01729 0.01881 Eigenvalues --- 0.02147 0.02324 0.02844 0.02889 0.03196 Eigenvalues --- 0.03381 0.03610 0.03954 0.04085 0.04131 Eigenvalues --- 0.04199 0.04354 0.04387 0.04611 0.04764 Eigenvalues --- 0.04791 0.04850 0.04908 0.05001 0.05146 Eigenvalues --- 0.05153 0.05176 0.05185 0.05460 0.05542 Eigenvalues --- 0.05580 0.05597 0.05623 0.05676 0.05795 Eigenvalues --- 0.05817 0.05903 0.06118 0.06329 0.06495 Eigenvalues --- 0.06685 0.06875 0.07122 0.07745 0.07830 Eigenvalues --- 0.07926 0.08085 0.08149 0.08226 0.08852 Eigenvalues --- 0.08873 0.09315 0.09357 0.09523 0.09749 Eigenvalues --- 0.09926 0.10083 0.10390 0.10583 0.10898 Eigenvalues --- 0.10951 0.11128 0.11276 0.12003 0.12359 Eigenvalues --- 0.13154 0.14114 0.15671 0.15762 0.15915 Eigenvalues --- 0.15970 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16065 0.16221 0.16535 0.17012 Eigenvalues --- 0.18830 0.19656 0.20044 0.20224 0.20923 Eigenvalues --- 0.21782 0.21966 0.22116 0.23914 0.24339 Eigenvalues --- 0.24897 0.25336 0.25433 0.25493 0.25682 Eigenvalues --- 0.26417 0.26791 0.27010 0.27352 0.27400 Eigenvalues --- 0.27774 0.28182 0.28657 0.28781 0.29177 Eigenvalues --- 0.29340 0.29630 0.29998 0.30419 0.32189 Eigenvalues --- 0.33267 0.33574 0.33718 0.33749 0.33771 Eigenvalues --- 0.33827 0.33843 0.33957 0.33964 0.33998 Eigenvalues --- 0.34029 0.34034 0.34062 0.34074 0.34091 Eigenvalues --- 0.34110 0.34115 0.34148 0.34200 0.34236 Eigenvalues --- 0.34341 0.34356 0.34406 0.34458 0.34519 Eigenvalues --- 0.34687 0.34984 0.35126 0.35251 0.35675 Eigenvalues --- 0.42595 0.53865 0.87870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.43014954D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49537 0.25929 0.24534 Iteration 1 RMS(Cart)= 0.02397559 RMS(Int)= 0.00011669 Iteration 2 RMS(Cart)= 0.00021860 RMS(Int)= 0.00001328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94670 0.00033 0.00011 0.00100 0.00111 2.94780 R2 2.92525 0.00048 0.00157 -0.00034 0.00123 2.92648 R3 2.06549 -0.00022 -0.00038 0.00002 -0.00036 2.06514 R4 2.05857 -0.00007 0.00003 -0.00009 -0.00006 2.05851 R5 2.87668 0.00063 0.00154 -0.00076 0.00077 2.87745 R6 2.05944 -0.00071 -0.00107 0.00015 -0.00092 2.05852 R7 2.07218 0.00025 0.00017 0.00014 0.00031 2.07249 R8 2.96817 0.00129 0.00273 -0.00042 0.00232 2.97049 R9 2.96303 0.00116 0.00261 -0.00038 0.00223 2.96526 R10 2.07266 -0.00005 -0.00038 0.00024 -0.00014 2.07252 R11 2.88301 -0.00014 0.00009 -0.00020 -0.00011 2.88290 R12 2.53305 0.00007 0.00012 -0.00008 0.00004 2.53309 R13 2.92888 -0.00011 -0.00031 0.00002 -0.00029 2.92858 R14 2.89561 -0.00012 0.00022 -0.00037 -0.00015 2.89546 R15 2.06223 -0.00031 -0.00059 0.00020 -0.00039 2.06184 R16 2.07097 -0.00006 -0.00025 0.00014 -0.00012 2.07086 R17 2.06877 0.00008 0.00012 -0.00006 0.00006 2.06883 R18 2.05751 0.00003 -0.00049 0.00021 -0.00028 2.05723 R19 2.06988 -0.00001 -0.00019 0.00012 -0.00007 2.06981 R20 2.06975 -0.00001 0.00014 -0.00015 -0.00001 2.06975 R21 2.91346 0.00031 0.00009 0.00023 0.00032 2.91378 R22 2.07106 0.00010 -0.00009 0.00002 -0.00007 2.07098 R23 2.05912 -0.00035 -0.00017 -0.00020 -0.00037 2.05875 R24 2.05459 -0.00045 -0.00069 0.00001 -0.00068 2.05392 R25 2.83417 0.00044 0.00102 -0.00011 0.00090 2.83507 R26 2.91760 0.00013 0.00186 -0.00070 0.00116 2.91876 R27 2.31826 -0.00063 -0.00054 -0.00002 -0.00056 2.31770 R28 3.00170 0.00033 0.00104 -0.00061 0.00044 3.00215 R29 2.91680 0.00024 0.00088 -0.00083 0.00005 2.91685 R30 2.96577 -0.00060 0.00066 -0.00030 0.00038 2.96615 R31 2.98106 0.00258 0.00563 -0.00075 0.00488 2.98594 R32 2.07312 -0.00030 -0.00015 -0.00031 -0.00047 2.07265 R33 2.96948 0.00213 0.00427 -0.00090 0.00335 2.97284 R34 2.06731 0.00007 -0.00072 0.00057 -0.00016 2.06716 R35 2.06220 -0.00081 -0.00086 -0.00023 -0.00109 2.06111 R36 2.05162 -0.00056 -0.00118 0.00004 -0.00114 2.05048 R37 2.06879 -0.00007 -0.00004 -0.00006 -0.00011 2.06868 R38 2.06816 -0.00002 -0.00010 0.00004 -0.00006 2.06809 R39 2.91147 -0.00080 -0.00064 -0.00134 -0.00198 2.90949 R40 3.57933 0.00005 0.00176 -0.00126 0.00051 3.57984 R41 3.55190 0.00018 0.00168 -0.00055 0.00114 3.55304 R42 2.88678 -0.00030 -0.00003 -0.00002 -0.00006 2.88672 R43 2.06664 -0.00009 0.00005 -0.00022 -0.00017 2.06647 R44 2.07815 0.00000 -0.00013 0.00011 -0.00002 2.07813 R45 2.88050 -0.00052 -0.00074 0.00073 0.00001 2.88051 R46 2.06537 0.00012 -0.00016 0.00012 -0.00004 2.06533 R47 2.07189 -0.00005 -0.00021 0.00012 -0.00008 2.07180 R48 2.07323 -0.00002 -0.00010 0.00003 -0.00007 2.07316 R49 2.07402 -0.00005 -0.00021 0.00011 -0.00010 2.07393 R50 3.45657 0.00045 0.00164 -0.00042 0.00122 3.45779 R51 3.46374 0.00022 0.00063 0.00063 0.00125 3.46499 R52 2.87415 0.00049 0.00080 0.00026 0.00105 2.87520 R53 2.06559 0.00000 0.00026 -0.00025 0.00001 2.06560 R54 2.06779 -0.00005 -0.00018 0.00011 -0.00007 2.06772 R55 2.06710 -0.00008 0.00011 -0.00018 -0.00008 2.06702 R56 2.06862 0.00005 -0.00001 0.00008 0.00006 2.06868 A1 1.81046 -0.00020 0.00046 0.00001 0.00048 1.81095 A2 1.94795 0.00006 -0.00114 0.00051 -0.00063 1.94732 A3 1.94804 0.00010 0.00059 0.00010 0.00070 1.94874 A4 1.92306 0.00000 -0.00168 0.00023 -0.00145 1.92161 A5 1.95271 0.00015 0.00114 -0.00031 0.00082 1.95354 A6 1.88221 -0.00010 0.00054 -0.00050 0.00005 1.88226 A7 1.81259 0.00030 0.00073 -0.00015 0.00059 1.81318 A8 1.95494 -0.00022 -0.00175 0.00112 -0.00062 1.95432 A9 1.94274 0.00010 0.00133 -0.00048 0.00084 1.94359 A10 1.96717 -0.00017 -0.00142 -0.00011 -0.00152 1.96565 A11 1.91561 0.00006 0.00295 -0.00112 0.00182 1.91744 A12 1.87177 -0.00006 -0.00163 0.00064 -0.00099 1.87078 A13 1.78637 -0.00005 0.00147 -0.00079 0.00068 1.78706 A14 1.94800 0.00076 0.00192 -0.00002 0.00189 1.94989 A15 1.95810 -0.00025 -0.00020 -0.00030 -0.00049 1.95760 A16 1.98611 -0.00053 0.00054 0.00021 0.00078 1.98689 A17 1.92367 0.00035 -0.00033 0.00020 -0.00014 1.92352 A18 1.86367 -0.00027 -0.00320 0.00065 -0.00256 1.86111 A19 1.86063 -0.00018 -0.00036 -0.00066 -0.00103 1.85960 A20 2.21659 0.00058 0.00219 -0.00054 0.00165 2.21824 A21 2.16558 -0.00038 -0.00096 0.00041 -0.00053 2.16506 A22 1.67234 -0.00002 0.00041 0.00038 0.00081 1.67315 A23 1.92775 0.00031 0.00233 -0.00133 0.00098 1.92874 A24 1.99585 0.00002 0.00023 0.00073 0.00096 1.99681 A25 1.96247 -0.00004 -0.00065 0.00011 -0.00055 1.96192 A26 2.04118 -0.00004 -0.00085 -0.00003 -0.00088 2.04030 A27 1.86155 -0.00018 -0.00109 0.00006 -0.00103 1.86052 A28 1.98409 -0.00008 -0.00077 0.00014 -0.00063 1.98346 A29 1.92603 -0.00012 -0.00104 0.00060 -0.00044 1.92558 A30 1.91331 0.00002 0.00042 -0.00043 -0.00001 1.91330 A31 1.88103 0.00011 0.00089 -0.00036 0.00054 1.88157 A32 1.87366 0.00004 0.00055 -0.00007 0.00048 1.87414 A33 1.88234 0.00004 0.00002 0.00010 0.00013 1.88247 A34 1.98290 -0.00027 -0.00110 0.00058 -0.00052 1.98238 A35 1.93099 0.00011 -0.00040 0.00052 0.00012 1.93111 A36 1.91614 -0.00001 0.00067 -0.00088 -0.00022 1.91592 A37 1.87721 0.00007 0.00039 0.00002 0.00041 1.87762 A38 1.87648 0.00013 0.00077 -0.00039 0.00038 1.87686 A39 1.87624 -0.00003 -0.00026 0.00013 -0.00013 1.87611 A40 2.04195 0.00130 0.00104 0.00107 0.00218 2.04414 A41 1.85445 0.00003 0.00213 -0.00191 0.00019 1.85464 A42 1.91976 -0.00069 -0.00201 0.00068 -0.00135 1.91841 A43 1.81480 -0.00024 -0.00155 0.00051 -0.00107 1.81373 A44 1.95243 -0.00056 -0.00115 0.00029 -0.00087 1.95157 A45 1.86656 0.00016 0.00198 -0.00103 0.00097 1.86752 A46 2.05839 0.00000 -0.00219 0.00079 -0.00139 2.05700 A47 2.19244 -0.00018 0.00264 -0.00145 0.00119 2.19363 A48 2.02566 0.00017 -0.00084 0.00092 0.00009 2.02576 A49 2.16866 0.00057 0.00219 0.00038 0.00261 2.17127 A50 2.05841 0.00076 -0.00052 -0.00065 -0.00110 2.05731 A51 2.04935 -0.00135 -0.00111 -0.00167 -0.00271 2.04664 A52 1.96419 -0.00116 -0.00320 -0.00031 -0.00348 1.96070 A53 1.98937 0.00106 0.00272 0.00277 0.00549 1.99485 A54 1.84124 0.00018 0.00097 0.00023 0.00118 1.84243 A55 1.90040 0.00051 0.00318 0.00032 0.00349 1.90389 A56 1.93733 0.00073 -0.00007 -0.00069 -0.00076 1.93658 A57 1.82585 -0.00131 -0.00380 -0.00257 -0.00635 1.81950 A58 2.03623 -0.00016 -0.00104 0.00171 0.00070 2.03692 A59 1.78036 0.00024 -0.00107 0.00086 -0.00021 1.78015 A60 2.04647 -0.00135 -0.00541 -0.00152 -0.00695 2.03952 A61 1.85858 -0.00032 0.00402 -0.00094 0.00306 1.86165 A62 1.92214 0.00153 0.00530 -0.00207 0.00322 1.92536 A63 1.78382 0.00002 -0.00150 0.00251 0.00105 1.78486 A64 2.00760 0.00069 0.00133 0.00147 0.00285 2.01045 A65 1.92724 0.00018 0.00045 0.00091 0.00135 1.92859 A66 1.91440 -0.00096 -0.00220 -0.00132 -0.00354 1.91086 A67 1.86851 -0.00045 0.00071 -0.00010 0.00058 1.86910 A68 1.87996 0.00046 -0.00104 -0.00049 -0.00153 1.87844 A69 1.85967 0.00006 0.00075 -0.00063 0.00013 1.85980 A70 1.98048 0.00033 0.00039 0.00099 0.00139 1.98187 A71 1.93251 0.00008 0.00008 -0.00022 -0.00014 1.93237 A72 1.91186 -0.00023 -0.00080 -0.00054 -0.00134 1.91052 A73 1.88794 -0.00014 0.00005 0.00019 0.00024 1.88818 A74 1.87596 0.00003 0.00089 -0.00024 0.00065 1.87660 A75 1.87112 -0.00010 -0.00064 -0.00024 -0.00088 1.87023 A76 1.95119 0.00049 -0.00132 -0.00136 -0.00271 1.94849 A77 1.87171 0.00047 0.00138 0.00340 0.00479 1.87650 A78 1.99572 0.00024 0.00457 -0.00233 0.00223 1.99795 A79 1.85653 -0.00050 -0.00049 0.00121 0.00072 1.85725 A80 1.91739 -0.00101 -0.00389 -0.00180 -0.00568 1.91171 A81 1.86321 0.00029 -0.00040 0.00145 0.00108 1.86429 A82 1.95751 -0.00032 -0.00083 -0.00290 -0.00373 1.95379 A83 1.90343 -0.00007 -0.00184 0.00009 -0.00176 1.90168 A84 1.89237 -0.00007 -0.00099 0.00132 0.00032 1.89269 A85 1.94624 -0.00005 0.00117 -0.00027 0.00090 1.94714 A86 1.89827 0.00053 0.00187 0.00135 0.00322 1.90149 A87 1.86285 0.00000 0.00064 0.00065 0.00130 1.86415 A88 1.91234 0.00051 -0.00036 0.00014 -0.00022 1.91211 A89 1.92277 -0.00019 -0.00030 -0.00020 -0.00049 1.92228 A90 1.91151 -0.00008 0.00005 0.00032 0.00036 1.91187 A91 1.93475 -0.00028 0.00037 -0.00075 -0.00038 1.93437 A92 1.90764 -0.00011 -0.00135 0.00123 -0.00011 1.90753 A93 1.87436 0.00014 0.00160 -0.00072 0.00088 1.87524 A94 2.02329 -0.00005 0.00141 0.00137 0.00279 2.02608 A95 1.89209 0.00013 -0.00005 0.00011 0.00005 1.89214 A96 1.86885 -0.00021 -0.00137 -0.00167 -0.00304 1.86582 A97 1.93494 -0.00015 0.00099 0.00038 0.00138 1.93631 A98 1.88621 0.00030 -0.00115 -0.00013 -0.00128 1.88493 A99 1.84960 -0.00002 -0.00007 -0.00029 -0.00035 1.84925 A100 1.71831 -0.00023 0.00070 -0.00143 -0.00068 1.71763 A101 1.69399 -0.00002 -0.00153 0.00110 -0.00037 1.69361 A102 1.86493 0.00003 0.00003 0.00026 0.00030 1.86523 A103 1.92581 0.00012 0.00125 -0.00027 0.00098 1.92679 A104 1.87254 0.00001 -0.00061 0.00002 -0.00059 1.87196 A105 1.94201 0.00003 0.00004 -0.00039 -0.00035 1.94166 A106 1.95211 -0.00019 -0.00115 0.00069 -0.00046 1.95165 A107 1.90497 0.00001 0.00044 -0.00029 0.00015 1.90512 A108 1.88393 0.00000 -0.00033 0.00093 0.00061 1.88454 A109 1.93202 0.00000 -0.00011 -0.00001 -0.00013 1.93189 A110 1.86513 -0.00003 0.00046 -0.00086 -0.00040 1.86474 A111 1.93479 -0.00021 -0.00080 0.00002 -0.00078 1.93401 A112 1.94844 0.00024 0.00044 0.00009 0.00052 1.94896 A113 1.89856 0.00000 0.00038 -0.00019 0.00019 1.89875 D1 0.11581 -0.00018 -0.00633 -0.00025 -0.00657 0.10924 D2 -2.01193 -0.00005 -0.00413 -0.00064 -0.00477 -2.01670 D3 2.17580 0.00011 -0.00178 -0.00189 -0.00367 2.17213 D4 -1.95430 -0.00010 -0.00405 -0.00078 -0.00483 -1.95912 D5 2.20115 0.00004 -0.00186 -0.00117 -0.00303 2.19812 D6 0.10569 0.00020 0.00050 -0.00242 -0.00193 0.10377 D7 2.22122 -0.00007 -0.00437 -0.00057 -0.00493 2.21629 D8 0.09348 0.00006 -0.00218 -0.00096 -0.00313 0.09035 D9 -2.00197 0.00022 0.00018 -0.00221 -0.00203 -2.00400 D10 -0.62946 0.00023 0.00639 -0.00023 0.00616 -0.62331 D11 1.50114 -0.00005 0.00891 -0.00047 0.00846 1.50960 D12 -2.69114 -0.00004 0.00601 0.00014 0.00616 -2.68498 D13 1.45773 0.00018 0.00450 0.00049 0.00498 1.46270 D14 -2.69486 -0.00010 0.00702 0.00025 0.00728 -2.68758 D15 -0.60395 -0.00008 0.00412 0.00085 0.00498 -0.59897 D16 -2.73171 0.00015 0.00480 -0.00019 0.00460 -2.72712 D17 -0.60111 -0.00013 0.00732 -0.00043 0.00691 -0.59421 D18 1.48980 -0.00011 0.00442 0.00018 0.00460 1.49439 D19 0.46205 0.00037 0.00457 0.00072 0.00529 0.46734 D20 -2.38490 0.00041 0.00171 0.00345 0.00514 -2.37976 D21 2.58164 0.00020 0.00215 0.00193 0.00408 2.58572 D22 -0.26531 0.00024 -0.00071 0.00466 0.00394 -0.26137 D23 -1.61661 0.00006 0.00118 0.00191 0.00309 -1.61351 D24 1.81963 0.00010 -0.00168 0.00463 0.00295 1.82258 D25 0.87743 0.00015 -0.00345 0.00101 -0.00245 0.87498 D26 -1.15736 0.00011 -0.00363 0.00110 -0.00252 -1.15989 D27 3.02605 0.00009 -0.00410 0.00151 -0.00259 3.02346 D28 -1.22697 -0.00046 -0.00701 0.00143 -0.00558 -1.23255 D29 3.02142 -0.00050 -0.00718 0.00153 -0.00565 3.01577 D30 0.92165 -0.00051 -0.00765 0.00194 -0.00572 0.91593 D31 2.96339 -0.00001 -0.00303 0.00032 -0.00272 2.96067 D32 0.92859 -0.00005 -0.00320 0.00041 -0.00279 0.92580 D33 -1.17118 -0.00006 -0.00368 0.00082 -0.00285 -1.17404 D34 -0.67294 -0.00043 -0.00934 0.00620 -0.00314 -0.67607 D35 1.34337 0.00002 -0.00920 0.00610 -0.00311 1.34026 D36 -2.92547 -0.00012 -0.00672 0.00419 -0.00254 -2.92801 D37 1.33810 -0.00033 -0.00582 0.00532 -0.00048 1.33762 D38 -2.92878 0.00012 -0.00568 0.00521 -0.00045 -2.92923 D39 -0.91444 -0.00002 -0.00320 0.00331 0.00011 -0.91432 D40 -2.81867 -0.00042 -0.00814 0.00616 -0.00198 -2.82065 D41 -0.80236 0.00003 -0.00800 0.00605 -0.00195 -0.80431 D42 1.21198 -0.00010 -0.00552 0.00415 -0.00138 1.21060 D43 -0.82605 -0.00013 -0.00028 -0.00130 -0.00157 -0.82762 D44 1.18050 0.00020 0.00235 -0.00257 -0.00022 1.18028 D45 -2.93998 -0.00012 -0.00046 -0.00242 -0.00288 -2.94286 D46 2.03174 0.00004 0.00313 -0.00412 -0.00097 2.03078 D47 -2.24489 0.00037 0.00576 -0.00539 0.00038 -2.24451 D48 -0.08218 0.00005 0.00294 -0.00523 -0.00228 -0.08446 D49 3.10317 0.00104 0.00900 -0.00190 0.00711 3.11028 D50 0.09102 0.00115 0.01265 -0.00454 0.00811 0.09912 D51 0.30423 0.00101 0.00544 0.00147 0.00692 0.31115 D52 -2.70792 0.00112 0.00910 -0.00117 0.00792 -2.70000 D53 1.04350 0.00005 0.00634 -0.00133 0.00502 1.04852 D54 -1.07209 0.00005 0.00649 -0.00141 0.00509 -1.06700 D55 3.14035 0.00006 0.00684 -0.00163 0.00521 -3.13762 D56 -0.80181 -0.00008 0.00493 -0.00113 0.00380 -0.79802 D57 -2.91740 -0.00008 0.00508 -0.00121 0.00387 -2.91353 D58 1.29504 -0.00006 0.00543 -0.00144 0.00399 1.29903 D59 -3.06118 0.00014 0.00736 -0.00122 0.00614 -3.05504 D60 1.10642 0.00015 0.00751 -0.00130 0.00621 1.11263 D61 -0.96432 0.00016 0.00786 -0.00153 0.00633 -0.95799 D62 -0.94625 0.00009 -0.00279 0.00196 -0.00084 -0.94709 D63 -3.05971 0.00010 -0.00222 0.00114 -0.00109 -3.06080 D64 1.15545 0.00007 -0.00207 0.00121 -0.00086 1.15459 D65 0.98744 0.00005 -0.00266 0.00297 0.00031 0.98775 D66 -1.12602 0.00006 -0.00209 0.00215 0.00006 -1.12596 D67 3.08914 0.00003 -0.00194 0.00222 0.00029 3.08943 D68 -3.08251 -0.00019 -0.00511 0.00314 -0.00196 -3.08447 D69 1.08722 -0.00018 -0.00454 0.00233 -0.00221 1.08501 D70 -0.98081 -0.00021 -0.00439 0.00240 -0.00199 -0.98279 D71 -2.12039 0.00038 0.01101 -0.00273 0.00825 -2.11215 D72 1.14947 0.00070 0.00374 0.01557 0.01931 1.16877 D73 2.12466 -0.00018 0.00888 -0.00128 0.00759 2.13225 D74 -0.88866 0.00014 0.00162 0.01703 0.01864 -0.87002 D75 0.11650 0.00002 0.00795 -0.00049 0.00745 0.12395 D76 -2.89683 0.00034 0.00069 0.01781 0.01851 -2.87832 D77 1.68122 0.00036 -0.00432 -0.00058 -0.00486 1.67636 D78 -2.48514 0.00040 -0.00206 0.00105 -0.00098 -2.48612 D79 -0.44075 0.00001 -0.00221 0.00004 -0.00216 -0.44291 D80 -1.33308 0.00048 -0.00063 -0.00317 -0.00378 -1.33686 D81 0.78374 0.00053 0.00163 -0.00154 0.00010 0.78384 D82 2.82812 0.00014 0.00149 -0.00255 -0.00107 2.82705 D83 2.30210 -0.00002 0.00725 -0.00671 0.00056 2.30266 D84 0.12702 -0.00061 0.00336 -0.00914 -0.00576 0.12125 D85 -1.86611 0.00032 0.00597 -0.00758 -0.00159 -1.86770 D86 -0.96715 -0.00020 0.01453 -0.02486 -0.01033 -0.97748 D87 3.14095 -0.00079 0.01064 -0.02729 -0.01665 3.12430 D88 1.14783 0.00014 0.01325 -0.02573 -0.01248 1.13534 D89 -0.89652 -0.00054 -0.01042 -0.00077 -0.01119 -0.90771 D90 -2.91351 -0.00024 -0.01410 -0.00101 -0.01511 -2.92862 D91 1.43843 0.00016 -0.00940 -0.00393 -0.01333 1.42510 D92 1.32665 0.00038 -0.00674 0.00290 -0.00384 1.32281 D93 -0.69034 0.00069 -0.01042 0.00266 -0.00776 -0.69810 D94 -2.62158 0.00108 -0.00572 -0.00026 -0.00598 -2.62756 D95 -2.95566 -0.00050 -0.00952 -0.00040 -0.00990 -2.96556 D96 1.31054 -0.00019 -0.01319 -0.00064 -0.01382 1.29671 D97 -0.62070 0.00021 -0.00850 -0.00356 -0.01204 -0.63274 D98 1.06316 -0.00012 -0.00538 0.00419 -0.00117 1.06199 D99 -1.06367 -0.00023 -0.00578 0.00340 -0.00236 -1.06603 D100 -3.12366 -0.00002 -0.00455 0.00416 -0.00037 -3.12403 D101 -1.14563 0.00022 -0.00577 0.00225 -0.00354 -1.14917 D102 3.01073 0.00011 -0.00618 0.00146 -0.00473 3.00599 D103 0.95073 0.00032 -0.00495 0.00222 -0.00274 0.94799 D104 3.06538 -0.00018 -0.00520 0.00426 -0.00095 3.06443 D105 0.93856 -0.00029 -0.00561 0.00347 -0.00215 0.93641 D106 -1.12143 -0.00008 -0.00438 0.00423 -0.00016 -1.12159 D107 -1.37324 0.00083 0.00566 -0.00255 0.00311 -1.37013 D108 0.81525 0.00070 0.00804 -0.00091 0.00712 0.82237 D109 2.80376 0.00064 0.00726 -0.00202 0.00522 2.80898 D110 0.75912 -0.00006 0.00236 -0.00317 -0.00080 0.75832 D111 2.94761 -0.00018 0.00473 -0.00153 0.00321 2.95082 D112 -1.34706 -0.00025 0.00395 -0.00264 0.00131 -1.34575 D113 2.80609 0.00017 0.00393 -0.00459 -0.00066 2.80543 D114 -1.28861 0.00004 0.00630 -0.00295 0.00335 -1.28525 D115 0.69990 -0.00002 0.00552 -0.00406 0.00146 0.70136 D116 -0.26179 0.00029 0.00618 0.00311 0.00929 -0.25250 D117 -2.41026 -0.00007 0.00416 0.00102 0.00517 -2.40509 D118 1.87877 -0.00014 0.00344 0.00203 0.00547 1.88424 D119 1.71121 0.00028 0.00698 0.00446 0.01147 1.72268 D120 -0.43727 -0.00007 0.00496 0.00237 0.00735 -0.42992 D121 -2.43142 -0.00014 0.00425 0.00338 0.00765 -2.42377 D122 -2.65073 0.00083 0.00971 0.00597 0.01568 -2.63505 D123 1.48398 0.00048 0.00769 0.00388 0.01157 1.49555 D124 -0.51017 0.00041 0.00697 0.00489 0.01187 -0.49831 D125 0.72619 0.00011 0.01207 0.01031 0.02238 0.74857 D126 2.75475 0.00006 0.01159 0.01307 0.02464 2.77939 D127 -1.46640 0.00088 0.01479 0.01581 0.03059 -1.43581 D128 3.11023 0.00014 0.01063 0.00898 0.01964 3.12988 D129 -1.14439 0.00009 0.01015 0.01174 0.02190 -1.12249 D130 0.91764 0.00091 0.01335 0.01448 0.02786 0.94550 D131 -1.20307 0.00038 0.01654 0.00834 0.02490 -1.17817 D132 0.82548 0.00033 0.01606 0.01110 0.02716 0.85264 D133 2.88751 0.00116 0.01926 0.01384 0.03312 2.92063 D134 -0.94317 -0.00030 -0.00856 -0.00912 -0.01766 -0.96083 D135 -3.10783 0.00004 -0.00816 -0.00682 -0.01498 -3.12281 D136 1.15322 0.00012 -0.00740 -0.00836 -0.01575 1.13747 D137 -2.98092 -0.00083 -0.00922 -0.01320 -0.02240 -3.00332 D138 1.13760 -0.00049 -0.00882 -0.01091 -0.01972 1.11788 D139 -0.88453 -0.00041 -0.00806 -0.01244 -0.02049 -0.90502 D140 1.29190 -0.00040 -0.00658 -0.01467 -0.02124 1.27066 D141 -0.87276 -0.00006 -0.00619 -0.01237 -0.01856 -0.89133 D142 -2.89489 0.00002 -0.00542 -0.01391 -0.01933 -2.91423 D143 1.99482 0.00021 0.01550 -0.01140 0.00411 1.99892 D144 -2.19818 0.00076 0.01441 -0.01059 0.00380 -2.19437 D145 -0.15143 -0.00051 0.00951 -0.01136 -0.00186 -0.15329 D146 -2.34033 -0.00043 -0.01375 0.00802 -0.00574 -2.34606 D147 1.73265 -0.00044 -0.01230 0.01318 0.00088 1.73352 D148 -0.27346 0.00050 -0.00958 0.01188 0.00229 -0.27118 D149 1.07459 0.00005 -0.00016 0.00191 0.00174 1.07632 D150 -1.05838 0.00019 -0.00020 0.00289 0.00268 -1.05569 D151 -3.11629 0.00018 -0.00201 0.00370 0.00169 -3.11461 D152 -3.06799 -0.00031 -0.00231 -0.00029 -0.00260 -3.07058 D153 1.08223 -0.00018 -0.00234 0.00069 -0.00165 1.08058 D154 -0.97568 -0.00018 -0.00415 0.00150 -0.00265 -0.97833 D155 -1.01836 -0.00002 0.00035 0.00118 0.00153 -1.01683 D156 3.13186 0.00012 0.00032 0.00216 0.00248 3.13434 D157 1.07394 0.00012 -0.00149 0.00297 0.00148 1.07542 D158 -0.99493 0.00018 0.00321 0.00356 0.00676 -0.98817 D159 3.12180 0.00017 0.00130 0.00200 0.00330 3.12510 D160 1.10188 0.00010 0.00151 0.00221 0.00371 1.10560 D161 1.13086 0.00010 0.00284 0.00291 0.00574 1.13661 D162 -1.03559 0.00009 0.00093 0.00135 0.00228 -1.03331 D163 -3.05550 0.00002 0.00114 0.00156 0.00270 -3.05281 D164 -3.08961 0.00003 0.00420 0.00233 0.00652 -3.08309 D165 1.02712 0.00002 0.00229 0.00077 0.00306 1.03018 D166 -0.99279 -0.00005 0.00249 0.00098 0.00348 -0.98932 D167 0.63705 0.00029 -0.00591 0.00655 0.00065 0.63769 D168 -1.47654 0.00017 -0.00670 0.00703 0.00032 -1.47622 D169 2.73321 0.00008 -0.00757 0.00752 -0.00005 2.73316 D170 0.72669 -0.00040 0.00676 -0.00884 -0.00207 0.72462 D171 -1.39370 -0.00015 0.00802 -0.00945 -0.00143 -1.39512 D172 2.82472 -0.00013 0.00736 -0.00871 -0.00135 2.82337 D173 -0.90420 0.00001 -0.00064 0.00120 0.00056 -0.90365 D174 1.21447 -0.00012 -0.00148 0.00180 0.00032 1.21478 D175 -2.94904 -0.00010 -0.00126 0.00163 0.00037 -2.94867 D176 1.19906 0.00018 0.00093 0.00080 0.00173 1.20080 D177 -2.96545 0.00006 0.00009 0.00140 0.00149 -2.96396 D178 -0.84578 0.00008 0.00032 0.00123 0.00155 -0.84423 D179 -2.94851 0.00008 0.00071 0.00064 0.00134 -2.94716 D180 -0.82983 -0.00004 -0.00014 0.00123 0.00110 -0.82873 D181 1.28984 -0.00002 0.00009 0.00107 0.00116 1.29100 Item Value Threshold Converged? Maximum Force 0.002584 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.138950 0.001800 NO RMS Displacement 0.024017 0.001200 NO Predicted change in Energy=-2.005354D-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 2.692385 -1.044830 1.810510 2 6 0 1.790962 -1.798167 0.784237 3 6 0 3.331538 0.091546 0.974819 4 6 0 2.119533 -1.135156 -0.546557 5 6 0 3.540975 -0.595018 -0.423641 6 6 0 4.595823 -1.725691 -0.320856 7 6 0 4.020659 0.352041 -1.528471 8 6 0 2.413596 1.363247 0.925915 9 6 0 1.253548 -0.759394 -1.498231 10 1 0 1.652064 -0.269231 -2.382678 11 6 0 0.894230 1.129250 0.806559 12 6 0 0.016865 1.663661 -0.346805 13 6 0 -0.931281 0.542657 -0.953627 14 6 0 -0.241944 -0.810447 -1.390220 15 6 0 0.809572 2.328481 -1.492281 16 1 0 -1.292553 1.022076 -1.871564 17 6 0 -2.269731 0.249216 -0.180795 18 6 0 -2.959331 1.548487 0.273987 19 6 0 -2.029487 2.425767 1.110223 20 6 0 -0.824127 2.835628 0.272006 21 8 0 0.318276 0.606647 1.754927 22 1 0 3.470598 -1.696227 2.215887 23 1 0 2.111977 -0.657602 2.647046 24 1 0 0.734403 -1.725239 1.039160 25 1 0 2.040952 -2.865122 0.740718 26 1 0 4.295274 0.415626 1.385913 27 1 0 4.322583 -2.516726 0.379186 28 1 0 5.562163 -1.317167 -0.004340 29 1 0 4.733195 -2.190706 -1.302398 30 1 0 3.385379 1.226444 -1.658745 31 1 0 4.067328 -0.169267 -2.490621 32 1 0 5.030187 0.708951 -1.298100 33 1 0 2.528196 1.861934 1.895046 34 1 0 2.777612 2.054745 0.166830 35 1 0 -0.685324 -1.103223 -2.346410 36 1 0 -0.528593 -1.575358 -0.667480 37 1 0 -3.871360 1.293938 0.820991 38 1 0 -3.270446 2.108494 -0.619846 39 1 0 -1.713811 1.889794 2.008868 40 1 0 -2.567057 3.324292 1.435269 41 1 0 -0.148352 3.481335 0.846419 42 1 0 -1.185251 3.446068 -0.565491 43 1 0 1.508390 1.658216 -1.981944 44 1 0 1.368088 3.195199 -1.124547 45 1 0 0.113390 2.692604 -2.254140 46 16 0 -3.456967 -0.590164 -1.395106 47 16 0 -2.083319 -0.910634 1.287233 48 6 0 -3.564223 -2.224075 -0.578447 49 6 0 -3.533948 -1.970817 0.921511 50 1 0 -2.732029 -2.860830 -0.889569 51 1 0 -4.505595 -2.683678 -0.894409 52 1 0 -4.458221 -1.488850 1.252977 53 1 0 -3.398514 -2.899220 1.485510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4175936 0.1786150 0.1627011 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 2573.9636020654 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 = 2573.8813897937 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= 1.46D-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 -0.003317 0.001252 -0.001594 Ang= -0.45 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= 25684428. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2922 638. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2882 753. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88530706 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000091313 0.000127317 -0.000104170 2 6 -0.000011139 -0.000126904 -0.000101131 3 6 -0.000035014 0.000109589 0.000099789 4 6 0.000159955 -0.000046345 0.000122071 5 6 0.000090082 0.000045791 0.000033231 6 6 -0.000057809 -0.000062433 0.000085777 7 6 -0.000101670 -0.000139225 -0.000003443 8 6 -0.000171975 0.000001398 -0.000206945 9 6 -0.000101610 0.000171589 0.000178255 10 1 -0.000139271 0.000001404 -0.000090597 11 6 0.000042655 0.000222589 -0.000072656 12 6 -0.000152481 -0.000061826 -0.000039630 13 6 0.000010550 -0.000063305 0.000087021 14 6 -0.000031914 -0.000155656 0.000005058 15 6 0.000058362 0.000104573 0.000090160 16 1 0.000094947 0.000087972 -0.000044558 17 6 0.000042476 -0.000468278 0.000133867 18 6 0.000021364 -0.000111302 -0.000126319 19 6 0.000040564 0.000054510 0.000114551 20 6 0.000057992 -0.000036253 -0.000078320 21 8 0.000009288 -0.000009778 0.000465439 22 1 0.000075785 -0.000014950 -0.000020790 23 1 -0.000030599 0.000054144 -0.000050343 24 1 0.000008669 0.000075814 0.000118461 25 1 -0.000071792 0.000010451 -0.000102841 26 1 0.000061208 0.000000348 -0.000046600 27 1 0.000040425 -0.000025370 0.000057704 28 1 0.000017551 -0.000010942 -0.000007404 29 1 0.000011690 -0.000013537 0.000043019 30 1 0.000089503 -0.000103493 -0.000071912 31 1 0.000018829 0.000008215 0.000004330 32 1 0.000021545 0.000003744 0.000001957 33 1 0.000007117 -0.000010207 -0.000056274 34 1 -0.000006915 -0.000059376 -0.000046704 35 1 -0.000019250 0.000003156 -0.000049423 36 1 -0.000012774 0.000155906 0.000170726 37 1 -0.000055645 0.000026734 0.000024508 38 1 -0.000024244 -0.000027994 0.000018238 39 1 0.000044723 0.000052422 -0.000017524 40 1 0.000000556 0.000032393 0.000028715 41 1 -0.000024693 -0.000019949 -0.000008595 42 1 -0.000049131 0.000029961 -0.000032557 43 1 0.000032098 0.000053728 0.000060531 44 1 0.000013227 -0.000015346 0.000011534 45 1 0.000007811 0.000029037 -0.000036927 46 16 0.000323711 0.000268496 -0.000233399 47 16 -0.000327393 0.000044903 -0.000172906 48 6 0.000079949 -0.000000336 0.000102330 49 6 0.000054953 -0.000081192 -0.000172970 50 1 -0.000085775 -0.000072547 -0.000097401 51 1 -0.000020561 0.000001051 0.000029786 52 1 -0.000061774 -0.000036854 0.000007470 53 1 -0.000035472 -0.000003839 -0.000002189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468278 RMS 0.000102491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509982 RMS 0.000094409 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 2 4 5 3 6 7 8 9 DE= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.0607D-01 3.7299D-01 Trust test= 1.00D+00 RLast= 1.24D-01 DXMaxT set to 1.06D-01 ITU= 1 0 -1 0 -1 -1 0 1 0 Eigenvalues --- 0.00231 0.00235 0.00277 0.00306 0.00382 Eigenvalues --- 0.00447 0.00617 0.00735 0.00815 0.00895 Eigenvalues --- 0.01124 0.01313 0.01443 0.01725 0.01847 Eigenvalues --- 0.02125 0.02364 0.02873 0.02901 0.03216 Eigenvalues --- 0.03383 0.03687 0.03949 0.04105 0.04162 Eigenvalues --- 0.04230 0.04318 0.04454 0.04592 0.04755 Eigenvalues --- 0.04823 0.04869 0.04967 0.05033 0.05138 Eigenvalues --- 0.05179 0.05184 0.05243 0.05456 0.05516 Eigenvalues --- 0.05587 0.05602 0.05615 0.05657 0.05813 Eigenvalues --- 0.05826 0.05863 0.06109 0.06360 0.06556 Eigenvalues --- 0.06746 0.06877 0.07202 0.07739 0.07879 Eigenvalues --- 0.07887 0.07993 0.08190 0.08213 0.08820 Eigenvalues --- 0.08887 0.09249 0.09358 0.09526 0.09709 Eigenvalues --- 0.09952 0.10063 0.10400 0.10613 0.10896 Eigenvalues --- 0.10960 0.11206 0.11280 0.12019 0.12349 Eigenvalues --- 0.13245 0.14007 0.15759 0.15841 0.15953 Eigenvalues --- 0.15979 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16012 0.16102 0.16204 0.16548 0.16907 Eigenvalues --- 0.18930 0.19946 0.20155 0.20320 0.20919 Eigenvalues --- 0.21712 0.21956 0.22347 0.23924 0.24315 Eigenvalues --- 0.24827 0.25352 0.25362 0.25496 0.25666 Eigenvalues --- 0.26416 0.26969 0.27208 0.27448 0.27746 Eigenvalues --- 0.27787 0.28582 0.28702 0.28779 0.29263 Eigenvalues --- 0.29306 0.29941 0.30278 0.30398 0.32263 Eigenvalues --- 0.33257 0.33585 0.33717 0.33755 0.33782 Eigenvalues --- 0.33826 0.33831 0.33958 0.33967 0.34017 Eigenvalues --- 0.34032 0.34051 0.34069 0.34074 0.34110 Eigenvalues --- 0.34113 0.34132 0.34155 0.34199 0.34238 Eigenvalues --- 0.34341 0.34355 0.34414 0.34448 0.34498 Eigenvalues --- 0.34682 0.35003 0.35165 0.35247 0.36052 Eigenvalues --- 0.43390 0.53910 0.87972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-9.38913120D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.72634 0.11324 0.07597 0.08445 Iteration 1 RMS(Cart)= 0.01118587 RMS(Int)= 0.00003152 Iteration 2 RMS(Cart)= 0.00005624 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94780 0.00016 -0.00024 0.00080 0.00055 2.94835 R2 2.92648 0.00006 0.00016 -0.00029 -0.00013 2.92635 R3 2.06514 -0.00007 -0.00002 -0.00020 -0.00022 2.06492 R4 2.05851 0.00005 0.00003 0.00007 0.00010 2.05861 R5 2.87745 0.00019 0.00029 0.00046 0.00075 2.87820 R6 2.05852 -0.00012 -0.00010 -0.00022 -0.00032 2.05820 R7 2.07249 0.00007 -0.00002 0.00026 0.00024 2.07273 R8 2.97049 0.00015 0.00023 0.00063 0.00087 2.97136 R9 2.96526 -0.00022 0.00020 -0.00106 -0.00086 2.96440 R10 2.07252 -0.00002 -0.00008 0.00006 -0.00003 2.07249 R11 2.88290 -0.00007 0.00006 -0.00007 -0.00002 2.88288 R12 2.53309 -0.00005 0.00002 -0.00016 -0.00014 2.53295 R13 2.92858 0.00001 -0.00003 0.00001 -0.00002 2.92857 R14 2.89546 -0.00005 0.00010 -0.00035 -0.00025 2.89521 R15 2.06184 -0.00006 -0.00008 -0.00010 -0.00018 2.06166 R16 2.07086 -0.00001 -0.00005 0.00003 -0.00001 2.07084 R17 2.06883 0.00002 0.00002 0.00001 0.00003 2.06885 R18 2.05723 0.00011 -0.00008 0.00034 0.00026 2.05749 R19 2.06981 -0.00001 -0.00004 0.00001 -0.00003 2.06977 R20 2.06975 0.00000 0.00004 -0.00007 -0.00002 2.06973 R21 2.91378 -0.00028 -0.00006 -0.00060 -0.00066 2.91312 R22 2.07098 0.00002 -0.00001 0.00004 0.00003 2.07101 R23 2.05875 -0.00004 0.00004 -0.00021 -0.00016 2.05859 R24 2.05392 -0.00013 -0.00004 -0.00033 -0.00037 2.05354 R25 2.83507 0.00016 0.00012 0.00038 0.00049 2.83557 R26 2.91876 -0.00001 0.00032 -0.00044 -0.00012 2.91865 R27 2.31770 -0.00046 -0.00004 -0.00053 -0.00058 2.31712 R28 3.00215 0.00024 0.00022 0.00089 0.00111 3.00326 R29 2.91685 0.00016 0.00026 0.00012 0.00038 2.91723 R30 2.96615 0.00000 0.00011 -0.00064 -0.00053 2.96561 R31 2.98594 0.00020 0.00047 0.00060 0.00108 2.98701 R32 2.07265 -0.00003 0.00007 -0.00030 -0.00023 2.07242 R33 2.97284 0.00051 0.00047 0.00162 0.00209 2.97493 R34 2.06716 -0.00002 -0.00019 0.00020 0.00001 2.06717 R35 2.06111 -0.00012 0.00001 -0.00043 -0.00042 2.06069 R36 2.05048 0.00001 -0.00006 0.00001 -0.00005 2.05043 R37 2.06868 0.00000 0.00001 -0.00007 -0.00006 2.06862 R38 2.06809 -0.00003 -0.00002 -0.00007 -0.00009 2.06801 R39 2.90949 0.00003 0.00031 -0.00036 -0.00005 2.90944 R40 3.57984 -0.00023 0.00045 -0.00099 -0.00054 3.57930 R41 3.55304 0.00039 0.00022 0.00087 0.00110 3.55414 R42 2.88672 0.00012 0.00001 -0.00002 -0.00001 2.88671 R43 2.06647 -0.00004 0.00006 -0.00023 -0.00017 2.06630 R44 2.07813 0.00002 -0.00004 0.00010 0.00006 2.07819 R45 2.88051 -0.00011 -0.00023 -0.00047 -0.00070 2.87981 R46 2.06533 0.00001 -0.00004 0.00011 0.00007 2.06539 R47 2.07180 0.00000 -0.00004 0.00005 0.00001 2.07182 R48 2.07316 -0.00003 -0.00002 -0.00008 -0.00009 2.07307 R49 2.07393 -0.00006 -0.00005 -0.00013 -0.00017 2.07375 R50 3.45779 0.00000 0.00019 0.00022 0.00041 3.45820 R51 3.46499 0.00018 -0.00014 0.00075 0.00061 3.46560 R52 2.87520 0.00000 -0.00001 0.00039 0.00038 2.87558 R53 2.06560 0.00000 0.00008 -0.00010 -0.00002 2.06558 R54 2.06772 -0.00001 -0.00003 0.00002 -0.00001 2.06771 R55 2.06702 -0.00004 0.00006 -0.00016 -0.00010 2.06692 R56 2.06868 0.00002 -0.00002 0.00009 0.00007 2.06875 A1 1.81095 -0.00006 0.00001 -0.00041 -0.00041 1.81054 A2 1.94732 0.00002 -0.00018 0.00071 0.00054 1.94786 A3 1.94874 0.00003 0.00003 0.00019 0.00022 1.94896 A4 1.92161 0.00003 -0.00017 0.00018 0.00001 1.92162 A5 1.95354 0.00001 0.00016 -0.00004 0.00012 1.95366 A6 1.88226 -0.00004 0.00014 -0.00059 -0.00045 1.88181 A7 1.81318 0.00000 0.00007 0.00079 0.00085 1.81403 A8 1.95432 -0.00003 -0.00039 0.00015 -0.00024 1.95409 A9 1.94359 -0.00002 0.00022 -0.00040 -0.00018 1.94341 A10 1.96565 -0.00002 -0.00008 -0.00082 -0.00089 1.96476 A11 1.91744 0.00007 0.00048 0.00033 0.00082 1.91826 A12 1.87078 0.00000 -0.00027 -0.00005 -0.00033 1.87046 A13 1.78706 0.00010 0.00025 0.00075 0.00100 1.78805 A14 1.94989 -0.00009 0.00008 -0.00189 -0.00181 1.94808 A15 1.95760 0.00001 0.00007 0.00023 0.00030 1.95790 A16 1.98689 -0.00008 -0.00004 -0.00076 -0.00080 1.98609 A17 1.92352 0.00006 -0.00002 0.00139 0.00136 1.92489 A18 1.86111 0.00000 -0.00032 0.00031 -0.00001 1.86111 A19 1.85960 0.00007 0.00014 0.00106 0.00119 1.86079 A20 2.21824 0.00016 0.00026 0.00023 0.00048 2.21872 A21 2.16506 -0.00023 -0.00013 -0.00154 -0.00166 2.16339 A22 1.67315 -0.00001 -0.00009 0.00110 0.00101 1.67416 A23 1.92874 -0.00001 0.00046 0.00048 0.00094 1.92968 A24 1.99681 0.00010 -0.00017 0.00054 0.00037 1.99719 A25 1.96192 0.00006 -0.00007 0.00064 0.00057 1.96250 A26 2.04030 -0.00013 -0.00005 -0.00241 -0.00246 2.03784 A27 1.86052 -0.00001 -0.00005 -0.00013 -0.00018 1.86034 A28 1.98346 0.00000 -0.00010 0.00000 -0.00010 1.98336 A29 1.92558 -0.00002 -0.00019 0.00020 0.00001 1.92559 A30 1.91330 -0.00001 0.00012 -0.00033 -0.00021 1.91308 A31 1.88157 0.00001 0.00014 -0.00005 0.00009 1.88166 A32 1.87414 0.00001 0.00005 0.00012 0.00017 1.87431 A33 1.88247 0.00001 -0.00002 0.00008 0.00006 1.88253 A34 1.98238 -0.00010 -0.00022 -0.00040 -0.00062 1.98176 A35 1.93111 0.00002 -0.00015 0.00034 0.00019 1.93130 A36 1.91592 0.00003 0.00025 -0.00025 0.00000 1.91592 A37 1.87762 0.00001 0.00001 -0.00009 -0.00008 1.87754 A38 1.87686 0.00005 0.00016 0.00023 0.00039 1.87725 A39 1.87611 0.00000 -0.00004 0.00020 0.00015 1.87626 A40 2.04414 0.00013 -0.00024 -0.00027 -0.00050 2.04364 A41 1.85464 -0.00003 0.00059 -0.00041 0.00018 1.85482 A42 1.91841 0.00000 -0.00024 0.00040 0.00015 1.91857 A43 1.81373 0.00001 -0.00023 0.00047 0.00024 1.81397 A44 1.95157 -0.00015 -0.00014 -0.00037 -0.00051 1.95106 A45 1.86752 0.00003 0.00037 0.00022 0.00059 1.86812 A46 2.05700 -0.00014 -0.00033 -0.00029 -0.00061 2.05639 A47 2.19363 0.00018 0.00052 0.00007 0.00057 2.19420 A48 2.02576 -0.00004 -0.00028 0.00037 0.00010 2.02586 A49 2.17127 -0.00015 0.00004 0.00080 0.00086 2.17213 A50 2.05731 -0.00002 0.00011 -0.00058 -0.00042 2.05688 A51 2.04664 0.00016 0.00039 -0.00113 -0.00070 2.04594 A52 1.96070 0.00016 -0.00001 0.00026 0.00026 1.96096 A53 1.99485 -0.00015 -0.00062 0.00123 0.00060 1.99545 A54 1.84243 0.00002 0.00000 -0.00127 -0.00128 1.84115 A55 1.90389 0.00009 0.00004 0.00137 0.00141 1.90529 A56 1.93658 -0.00010 0.00020 0.00039 0.00059 1.93717 A57 1.81950 -0.00004 0.00045 -0.00226 -0.00181 1.81768 A58 2.03692 -0.00018 -0.00048 -0.00064 -0.00111 2.03581 A59 1.78015 -0.00007 -0.00034 -0.00031 -0.00065 1.77950 A60 2.03952 0.00005 0.00018 0.00034 0.00052 2.04004 A61 1.86165 0.00015 0.00043 0.00130 0.00173 1.86338 A62 1.92536 0.00015 0.00082 -0.00108 -0.00027 1.92509 A63 1.78486 -0.00010 -0.00077 0.00091 0.00014 1.78501 A64 2.01045 0.00001 -0.00031 0.00070 0.00040 2.01085 A65 1.92859 -0.00001 -0.00020 0.00138 0.00118 1.92977 A66 1.91086 -0.00010 0.00024 -0.00229 -0.00205 1.90881 A67 1.86910 0.00007 0.00005 0.00047 0.00051 1.86961 A68 1.87844 0.00001 0.00009 -0.00028 -0.00019 1.87824 A69 1.85980 0.00002 0.00017 -0.00001 0.00016 1.85997 A70 1.98187 0.00010 -0.00024 0.00114 0.00091 1.98277 A71 1.93237 0.00001 0.00006 -0.00014 -0.00008 1.93229 A72 1.91052 -0.00005 0.00008 -0.00069 -0.00061 1.90991 A73 1.88818 -0.00006 -0.00004 -0.00013 -0.00016 1.88801 A74 1.87660 0.00000 0.00011 0.00014 0.00026 1.87686 A75 1.87023 -0.00001 0.00003 -0.00040 -0.00037 1.86987 A76 1.94849 -0.00017 0.00032 0.00087 0.00119 1.94968 A77 1.87650 0.00029 -0.00086 0.00299 0.00212 1.87862 A78 1.99795 0.00009 0.00085 -0.00075 0.00010 1.99805 A79 1.85725 -0.00024 -0.00034 -0.00279 -0.00314 1.85412 A80 1.91171 0.00013 0.00027 -0.00057 -0.00031 1.91140 A81 1.86429 -0.00012 -0.00039 0.00013 -0.00026 1.86402 A82 1.95379 0.00014 0.00072 0.00044 0.00118 1.95497 A83 1.90168 -0.00007 -0.00014 -0.00073 -0.00088 1.90080 A84 1.89269 -0.00006 -0.00040 -0.00030 -0.00070 1.89199 A85 1.94714 0.00000 0.00014 0.00007 0.00021 1.94735 A86 1.90149 -0.00005 -0.00024 0.00031 0.00007 1.90156 A87 1.86415 0.00004 -0.00015 0.00019 0.00004 1.86419 A88 1.91211 -0.00003 -0.00005 -0.00064 -0.00069 1.91142 A89 1.92228 0.00004 0.00005 0.00084 0.00089 1.92317 A90 1.91187 0.00003 -0.00009 0.00004 -0.00006 1.91182 A91 1.93437 0.00001 0.00022 -0.00003 0.00020 1.93456 A92 1.90753 -0.00004 -0.00040 0.00009 -0.00031 1.90721 A93 1.87524 -0.00002 0.00027 -0.00030 -0.00003 1.87521 A94 2.02608 0.00017 -0.00024 0.00043 0.00020 2.02628 A95 1.89214 -0.00006 -0.00005 -0.00040 -0.00046 1.89169 A96 1.86582 -0.00006 0.00035 -0.00054 -0.00019 1.86563 A97 1.93631 -0.00004 -0.00005 0.00016 0.00011 1.93642 A98 1.88493 -0.00005 -0.00004 0.00029 0.00025 1.88518 A99 1.84925 0.00003 0.00006 0.00001 0.00008 1.84933 A100 1.71763 0.00019 0.00040 0.00067 0.00108 1.71871 A101 1.69361 -0.00001 -0.00043 -0.00032 -0.00073 1.69288 A102 1.86523 -0.00007 -0.00007 0.00055 0.00049 1.86572 A103 1.92679 0.00007 0.00015 0.00075 0.00090 1.92769 A104 1.87196 0.00003 -0.00001 -0.00018 -0.00019 1.87176 A105 1.94166 0.00003 0.00008 -0.00046 -0.00038 1.94128 A106 1.95165 0.00000 -0.00023 0.00017 -0.00006 1.95159 A107 1.90512 -0.00005 0.00008 -0.00077 -0.00070 1.90442 A108 1.88454 0.00001 -0.00025 0.00000 -0.00025 1.88429 A109 1.93189 0.00000 0.00000 0.00036 0.00035 1.93224 A110 1.86474 0.00003 0.00028 -0.00019 0.00009 1.86482 A111 1.93401 -0.00005 -0.00007 -0.00016 -0.00023 1.93378 A112 1.94896 0.00000 0.00000 0.00005 0.00005 1.94901 A113 1.89875 0.00000 0.00005 -0.00005 0.00000 1.89875 D1 0.10924 -0.00001 -0.00018 0.00362 0.00344 0.11268 D2 -2.01670 0.00003 0.00008 0.00403 0.00411 -2.01259 D3 2.17213 0.00006 0.00054 0.00427 0.00481 2.17694 D4 -1.95912 -0.00003 0.00011 0.00329 0.00340 -1.95572 D5 2.19812 0.00001 0.00037 0.00371 0.00407 2.20220 D6 0.10377 0.00004 0.00083 0.00395 0.00478 0.10854 D7 2.21629 -0.00002 0.00004 0.00342 0.00345 2.21974 D8 0.09035 0.00002 0.00029 0.00383 0.00413 0.09447 D9 -2.00400 0.00005 0.00076 0.00407 0.00483 -1.99918 D10 -0.62331 0.00007 0.00029 -0.00100 -0.00071 -0.62402 D11 1.50960 0.00000 0.00044 -0.00242 -0.00198 1.50762 D12 -2.68498 -0.00006 0.00014 -0.00318 -0.00304 -2.68802 D13 1.46270 0.00008 0.00000 -0.00031 -0.00031 1.46239 D14 -2.68758 0.00001 0.00015 -0.00173 -0.00157 -2.68915 D15 -0.59897 -0.00005 -0.00015 -0.00248 -0.00263 -0.60161 D16 -2.72712 0.00006 0.00017 -0.00096 -0.00079 -2.72791 D17 -0.59421 -0.00001 0.00032 -0.00238 -0.00206 -0.59627 D18 1.49439 -0.00007 0.00002 -0.00314 -0.00312 1.49128 D19 0.46734 -0.00002 0.00000 -0.00502 -0.00502 0.46232 D20 -2.37976 0.00004 -0.00091 -0.00386 -0.00478 -2.38454 D21 2.58572 -0.00006 -0.00046 -0.00478 -0.00524 2.58048 D22 -0.26137 0.00000 -0.00138 -0.00362 -0.00501 -0.26638 D23 -1.61351 -0.00003 -0.00053 -0.00515 -0.00568 -1.61919 D24 1.82258 0.00003 -0.00145 -0.00399 -0.00544 1.81714 D25 0.87498 -0.00006 -0.00036 -0.00168 -0.00205 0.87293 D26 -1.15989 -0.00012 -0.00038 -0.00306 -0.00344 -1.16333 D27 3.02346 -0.00017 -0.00054 -0.00363 -0.00417 3.01929 D28 -1.23255 0.00002 -0.00060 0.00052 -0.00009 -1.23264 D29 3.01577 -0.00004 -0.00063 -0.00086 -0.00148 3.01429 D30 0.91593 -0.00009 -0.00078 -0.00142 -0.00221 0.91372 D31 2.96067 0.00003 -0.00015 -0.00037 -0.00052 2.96015 D32 0.92580 -0.00003 -0.00017 -0.00174 -0.00192 0.92389 D33 -1.17404 -0.00008 -0.00033 -0.00231 -0.00264 -1.17668 D34 -0.67607 -0.00013 -0.00201 -0.00486 -0.00688 -0.68295 D35 1.34026 -0.00007 -0.00202 -0.00471 -0.00673 1.33354 D36 -2.92801 -0.00004 -0.00138 -0.00447 -0.00586 -2.93387 D37 1.33762 -0.00011 -0.00166 -0.00569 -0.00735 1.33027 D38 -2.92923 -0.00004 -0.00166 -0.00554 -0.00720 -2.93643 D39 -0.91432 -0.00002 -0.00103 -0.00530 -0.00633 -0.92065 D40 -2.82065 -0.00008 -0.00194 -0.00420 -0.00614 -2.82679 D41 -0.80431 -0.00002 -0.00194 -0.00405 -0.00599 -0.81030 D42 1.21060 0.00001 -0.00131 -0.00381 -0.00512 1.20548 D43 -0.82762 0.00009 0.00030 0.00447 0.00477 -0.82285 D44 1.18028 0.00010 0.00075 0.00576 0.00651 1.18679 D45 -2.94286 0.00003 0.00058 0.00413 0.00472 -2.93814 D46 2.03078 0.00011 0.00126 0.00371 0.00498 2.03575 D47 -2.24451 0.00012 0.00171 0.00500 0.00672 -2.23779 D48 -0.08446 0.00005 0.00154 0.00337 0.00492 -0.07954 D49 3.11028 -0.00001 0.00096 0.00263 0.00360 3.11388 D50 0.09912 -0.00003 0.00178 0.00125 0.00304 0.10216 D51 0.31115 0.00000 -0.00016 0.00351 0.00336 0.31451 D52 -2.70000 -0.00002 0.00065 0.00213 0.00279 -2.69721 D53 1.04852 -0.00002 0.00065 0.00400 0.00465 1.05317 D54 -1.06700 -0.00002 0.00067 0.00393 0.00460 -1.06240 D55 -3.13762 -0.00002 0.00073 0.00392 0.00465 -3.13297 D56 -0.79802 -0.00004 0.00054 0.00211 0.00265 -0.79536 D57 -2.91353 -0.00004 0.00056 0.00203 0.00259 -2.91093 D58 1.29903 -0.00003 0.00063 0.00202 0.00265 1.30168 D59 -3.05504 0.00009 0.00069 0.00488 0.00558 -3.04946 D60 1.11263 0.00009 0.00072 0.00481 0.00552 1.11816 D61 -0.95799 0.00010 0.00078 0.00480 0.00558 -0.95242 D62 -0.94709 -0.00002 -0.00070 -0.00435 -0.00505 -0.95215 D63 -3.06080 0.00002 -0.00046 -0.00421 -0.00466 -3.06546 D64 1.15459 0.00000 -0.00047 -0.00450 -0.00497 1.14962 D65 0.98775 -0.00004 -0.00097 -0.00416 -0.00513 0.98262 D66 -1.12596 0.00000 -0.00072 -0.00402 -0.00474 -1.13070 D67 3.08943 -0.00002 -0.00073 -0.00431 -0.00505 3.08438 D68 -3.08447 -0.00006 -0.00114 -0.00522 -0.00635 -3.09083 D69 1.08501 -0.00002 -0.00090 -0.00507 -0.00596 1.07904 D70 -0.98279 -0.00005 -0.00091 -0.00536 -0.00627 -0.98906 D71 -2.11215 -0.00001 0.00113 -0.00180 -0.00068 -2.11282 D72 1.16877 -0.00001 -0.00458 0.00619 0.00161 1.17038 D73 2.13225 -0.00005 0.00068 -0.00148 -0.00080 2.13145 D74 -0.87002 -0.00005 -0.00503 0.00651 0.00148 -0.86854 D75 0.12395 -0.00003 0.00043 -0.00183 -0.00140 0.12255 D76 -2.87832 -0.00002 -0.00528 0.00616 0.00088 -2.87744 D77 1.67636 -0.00011 -0.00015 -0.00135 -0.00149 1.67487 D78 -2.48612 -0.00002 -0.00046 0.00085 0.00040 -2.48572 D79 -0.44291 -0.00005 -0.00023 0.00028 0.00006 -0.44285 D80 -1.33686 -0.00013 0.00066 -0.00267 -0.00200 -1.33886 D81 0.78384 -0.00003 0.00035 -0.00046 -0.00011 0.78373 D82 2.82705 -0.00006 0.00058 -0.00103 -0.00045 2.82660 D83 2.30266 0.00009 0.00198 0.00381 0.00580 2.30846 D84 0.12125 -0.00005 0.00244 0.00072 0.00317 0.12442 D85 -1.86770 0.00007 0.00222 0.00362 0.00584 -1.86186 D86 -0.97748 0.00007 0.00765 -0.00409 0.00355 -0.97393 D87 3.12430 -0.00006 0.00811 -0.00719 0.00092 3.12522 D88 1.13534 0.00005 0.00788 -0.00429 0.00359 1.13894 D89 -0.90771 0.00001 -0.00013 0.00508 0.00496 -0.90275 D90 -2.92862 -0.00004 -0.00020 0.00401 0.00381 -2.92482 D91 1.42510 0.00011 0.00085 0.00297 0.00382 1.42893 D92 1.32281 0.00000 -0.00093 0.00798 0.00705 1.32986 D93 -0.69810 -0.00005 -0.00100 0.00690 0.00590 -0.69220 D94 -2.62756 0.00010 0.00005 0.00587 0.00592 -2.62164 D95 -2.96556 -0.00005 -0.00025 0.00625 0.00600 -2.95955 D96 1.29671 -0.00010 -0.00032 0.00518 0.00486 1.30157 D97 -0.63274 0.00004 0.00073 0.00414 0.00487 -0.62787 D98 1.06199 0.00006 -0.00125 0.00018 -0.00106 1.06093 D99 -1.06603 0.00006 -0.00107 -0.00037 -0.00144 -1.06747 D100 -3.12403 0.00009 -0.00120 0.00063 -0.00057 -3.12460 D101 -1.14917 -0.00011 -0.00079 -0.00223 -0.00302 -1.15219 D102 3.00599 -0.00011 -0.00062 -0.00278 -0.00340 3.00260 D103 0.94799 -0.00008 -0.00074 -0.00178 -0.00253 0.94547 D104 3.06443 -0.00001 -0.00128 -0.00213 -0.00341 3.06102 D105 0.93641 -0.00001 -0.00111 -0.00268 -0.00379 0.93262 D106 -1.12159 0.00002 -0.00124 -0.00168 -0.00292 -1.12451 D107 -1.37013 -0.00013 0.00067 -0.00020 0.00047 -1.36966 D108 0.82237 -0.00010 0.00039 0.00000 0.00039 0.82276 D109 2.80898 -0.00013 0.00061 -0.00045 0.00016 2.80915 D110 0.75832 0.00002 0.00077 -0.00045 0.00032 0.75864 D111 2.95082 0.00005 0.00048 -0.00025 0.00024 2.95105 D112 -1.34575 0.00002 0.00071 -0.00070 0.00001 -1.34574 D113 2.80543 0.00006 0.00117 0.00007 0.00124 2.80667 D114 -1.28525 0.00008 0.00088 0.00027 0.00116 -1.28410 D115 0.70136 0.00006 0.00111 -0.00018 0.00093 0.70229 D116 -0.25250 0.00005 -0.00055 -0.00405 -0.00459 -0.25709 D117 -2.40509 0.00000 -0.00011 -0.00667 -0.00678 -2.41187 D118 1.88424 -0.00007 -0.00038 -0.00676 -0.00713 1.87711 D119 1.72268 -0.00003 -0.00094 -0.00390 -0.00483 1.71784 D120 -0.42992 -0.00009 -0.00051 -0.00652 -0.00703 -0.43694 D121 -2.42377 -0.00015 -0.00077 -0.00660 -0.00737 -2.43114 D122 -2.63505 0.00000 -0.00123 -0.00269 -0.00391 -2.63896 D123 1.49555 -0.00006 -0.00080 -0.00531 -0.00611 1.48944 D124 -0.49831 -0.00012 -0.00106 -0.00539 -0.00645 -0.50476 D125 0.74857 -0.00007 -0.00225 -0.00491 -0.00716 0.74141 D126 2.77939 -0.00028 -0.00300 -0.00602 -0.00902 2.77037 D127 -1.43581 -0.00018 -0.00357 -0.00425 -0.00782 -1.44363 D128 3.12988 -0.00012 -0.00188 -0.00675 -0.00862 3.12125 D129 -1.12249 -0.00033 -0.00263 -0.00786 -0.01049 -1.13298 D130 0.94550 -0.00023 -0.00320 -0.00609 -0.00929 0.93621 D131 -1.17817 0.00005 -0.00145 -0.00525 -0.00669 -1.18486 D132 0.85264 -0.00015 -0.00220 -0.00636 -0.00855 0.84409 D133 2.92063 -0.00005 -0.00276 -0.00459 -0.00735 2.91328 D134 -0.96083 0.00006 0.00200 0.00216 0.00416 -0.95667 D135 -3.12281 0.00001 0.00142 0.00229 0.00371 -3.11910 D136 1.13747 0.00004 0.00189 0.00263 0.00452 1.14199 D137 -3.00332 -0.00005 0.00306 -0.00022 0.00285 -3.00047 D138 1.11788 -0.00010 0.00249 -0.00009 0.00240 1.12028 D139 -0.90502 -0.00007 0.00295 0.00025 0.00320 -0.90182 D140 1.27066 0.00015 0.00357 0.00139 0.00496 1.27562 D141 -0.89133 0.00010 0.00299 0.00152 0.00451 -0.88681 D142 -2.91423 0.00013 0.00346 0.00186 0.00532 -2.90891 D143 1.99892 0.00013 0.00396 0.00395 0.00791 2.00683 D144 -2.19437 -0.00005 0.00371 0.00503 0.00874 -2.18564 D145 -0.15329 -0.00007 0.00366 0.00307 0.00673 -0.14656 D146 -2.34606 -0.00026 -0.00295 -0.00580 -0.00875 -2.35481 D147 1.73352 -0.00020 -0.00426 -0.00591 -0.01018 1.72334 D148 -0.27118 0.00007 -0.00379 -0.00242 -0.00622 -0.27739 D149 1.07632 0.00002 -0.00050 0.00078 0.00028 1.07660 D150 -1.05569 -0.00001 -0.00078 0.00068 -0.00009 -1.05579 D151 -3.11461 -0.00003 -0.00108 0.00052 -0.00056 -3.11517 D152 -3.07058 0.00002 -0.00005 0.00020 0.00015 -3.07044 D153 1.08058 0.00000 -0.00033 0.00010 -0.00023 1.08036 D154 -0.97833 -0.00002 -0.00063 -0.00006 -0.00069 -0.97902 D155 -1.01683 0.00004 -0.00030 0.00066 0.00036 -1.01647 D156 3.13434 0.00001 -0.00058 0.00057 -0.00001 3.13433 D157 1.07542 -0.00001 -0.00088 0.00040 -0.00048 1.07495 D158 -0.98817 -0.00001 -0.00071 -0.00172 -0.00243 -0.99060 D159 3.12510 -0.00003 -0.00041 -0.00165 -0.00206 3.12304 D160 1.10560 -0.00001 -0.00044 -0.00191 -0.00236 1.10324 D161 1.13661 0.00004 -0.00054 -0.00110 -0.00164 1.13496 D162 -1.03331 0.00002 -0.00024 -0.00103 -0.00127 -1.03458 D163 -3.05281 0.00003 -0.00027 -0.00130 -0.00157 -3.05438 D164 -3.08309 0.00000 -0.00032 -0.00143 -0.00175 -3.08484 D165 1.03018 -0.00002 -0.00003 -0.00136 -0.00138 1.02880 D166 -0.98932 0.00000 -0.00005 -0.00162 -0.00168 -0.99099 D167 0.63769 0.00006 -0.00215 -0.00265 -0.00480 0.63289 D168 -1.47622 0.00003 -0.00230 -0.00286 -0.00516 -1.48138 D169 2.73316 0.00004 -0.00247 -0.00224 -0.00472 2.72844 D170 0.72462 -0.00003 0.00279 0.00065 0.00344 0.72806 D171 -1.39512 0.00002 0.00303 0.00063 0.00366 -1.39146 D172 2.82337 -0.00001 0.00280 0.00061 0.00341 2.82678 D173 -0.90365 0.00003 -0.00036 0.00140 0.00104 -0.90261 D174 1.21478 0.00001 -0.00056 0.00174 0.00117 1.21596 D175 -2.94867 -0.00001 -0.00054 0.00160 0.00106 -2.94761 D176 1.20080 0.00009 -0.00016 0.00239 0.00223 1.20302 D177 -2.96396 0.00007 -0.00037 0.00273 0.00236 -2.96160 D178 -0.84423 0.00004 -0.00035 0.00260 0.00225 -0.84198 D179 -2.94716 0.00004 -0.00017 0.00118 0.00101 -2.94615 D180 -0.82873 0.00002 -0.00038 0.00152 0.00114 -0.82759 D181 1.29100 -0.00001 -0.00036 0.00138 0.00103 1.29203 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.062007 0.001800 NO RMS Displacement 0.011170 0.001200 NO Predicted change in Energy=-2.275312D-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 2.704832 -1.043744 1.813034 2 6 0 1.797404 -1.797401 0.791856 3 6 0 3.340168 0.091215 0.972646 4 6 0 2.122544 -1.139745 -0.542890 5 6 0 3.543280 -0.596277 -0.426808 6 6 0 4.602041 -1.723870 -0.330766 7 6 0 4.012315 0.350852 -1.535959 8 6 0 2.419851 1.360738 0.926519 9 6 0 1.254714 -0.769180 -1.494818 10 1 0 1.652215 -0.285728 -2.383164 11 6 0 0.901565 1.123163 0.805011 12 6 0 0.022759 1.658693 -0.346652 13 6 0 -0.928358 0.538734 -0.952292 14 6 0 -0.240898 -0.817654 -1.383679 15 6 0 0.813214 2.326160 -1.492417 16 1 0 -1.287015 1.017839 -1.871273 17 6 0 -2.269482 0.249885 -0.180111 18 6 0 -2.952526 1.550342 0.281044 19 6 0 -2.017736 2.422748 1.116856 20 6 0 -0.814591 2.831159 0.275427 21 8 0 0.326336 0.598031 1.752025 22 1 0 3.484739 -1.694883 2.215248 23 1 0 2.129208 -0.655294 2.652371 24 1 0 0.742141 -1.719887 1.050048 25 1 0 2.043281 -2.865568 0.751630 26 1 0 4.304893 0.417450 1.379658 27 1 0 4.333567 -2.517658 0.367853 28 1 0 5.568134 -1.313184 -0.016325 29 1 0 4.737478 -2.185484 -1.314196 30 1 0 3.369764 1.220100 -1.666223 31 1 0 4.059261 -0.172700 -2.496856 32 1 0 5.019999 0.715724 -1.310087 33 1 0 2.532439 1.857099 1.897093 34 1 0 2.782387 2.054776 0.169170 35 1 0 -0.687592 -1.116280 -2.336520 36 1 0 -0.524935 -1.577845 -0.655283 37 1 0 -3.863584 1.296683 0.829899 38 1 0 -3.264693 2.113549 -0.610448 39 1 0 -1.700444 1.884262 2.013472 40 1 0 -2.551685 3.322169 1.445399 41 1 0 -0.135851 3.475158 0.848168 42 1 0 -1.177024 3.442694 -0.560586 43 1 0 1.513011 1.658390 -1.984025 44 1 0 1.370171 3.193719 -1.124404 45 1 0 0.115094 2.689963 -2.252588 46 16 0 -3.465603 -0.574118 -1.395787 47 16 0 -2.090394 -0.918614 1.282703 48 6 0 -3.595695 -2.207478 -0.580859 49 6 0 -3.557476 -1.957421 0.919659 50 1 0 -2.774791 -2.857349 -0.894811 51 1 0 -4.544869 -2.652027 -0.894997 52 1 0 -4.473891 -1.463027 1.254449 53 1 0 -3.433715 -2.888710 1.481652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4186003 0.1779841 0.1623377 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 2572.9782427507 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 = 2572.8960777544 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= 1.46D-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= 0.999999 -0.000509 -0.000441 0.000971 Ang= -0.14 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= 25772283. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 6.52D-15 for 2894 803. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2265 1274. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88531088 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 0.000021996 -0.000144394 0.000093751 2 6 -0.000269199 0.000008762 0.000085566 3 6 0.000015248 -0.000197381 0.000081271 4 6 0.000172604 0.000246509 -0.000180681 5 6 -0.000169542 0.000058805 0.000007491 6 6 0.000083393 0.000002654 0.000003306 7 6 0.000100134 0.000123709 0.000057170 8 6 -0.000005158 -0.000036458 0.000026236 9 6 0.000275894 -0.000212151 0.000107161 10 1 0.000181691 0.000039772 0.000030234 11 6 0.000325877 0.000090189 0.000082532 12 6 -0.000095019 -0.000007676 -0.000057497 13 6 -0.000165560 0.000079021 -0.000019504 14 6 -0.000043172 -0.000004771 -0.000086232 15 6 -0.000151831 -0.000107207 -0.000008066 16 1 -0.000022216 -0.000024341 -0.000016377 17 6 0.000034046 -0.000198118 0.000058938 18 6 0.000042471 0.000095354 -0.000023498 19 6 0.000079161 -0.000016074 0.000015596 20 6 0.000105797 0.000025988 -0.000118892 21 8 -0.000171581 -0.000058582 -0.000226773 22 1 -0.000080221 -0.000049670 0.000037903 23 1 -0.000004268 0.000006919 -0.000039189 24 1 -0.000042758 0.000028569 0.000026443 25 1 -0.000008879 0.000008272 0.000019462 26 1 -0.000002378 -0.000053825 0.000035835 27 1 -0.000011682 -0.000000614 -0.000137011 28 1 0.000003293 -0.000007701 0.000018351 29 1 -0.000017825 0.000002581 -0.000015297 30 1 -0.000123748 0.000112177 0.000045121 31 1 0.000017717 0.000022026 -0.000001505 32 1 0.000008089 0.000007296 0.000056414 33 1 0.000026296 -0.000019884 -0.000008948 34 1 0.000036474 -0.000020286 0.000071578 35 1 0.000025495 -0.000022525 -0.000027606 36 1 0.000004151 -0.000059048 -0.000033224 37 1 0.000014091 0.000001065 -0.000020502 38 1 0.000020365 0.000039239 -0.000012055 39 1 0.000011547 -0.000021707 -0.000012689 40 1 -0.000001826 0.000019822 -0.000006867 41 1 0.000024075 0.000012652 -0.000012533 42 1 0.000031609 0.000014349 -0.000043812 43 1 -0.000095876 -0.000112246 0.000004165 44 1 -0.000036825 0.000028802 0.000010015 45 1 -0.000002333 -0.000000849 0.000019377 46 16 -0.000111884 0.000174406 0.000052646 47 16 0.000019562 0.000056934 -0.000049511 48 6 -0.000022183 0.000059250 0.000074939 49 6 -0.000017678 -0.000031979 -0.000007139 50 1 -0.000018350 0.000016784 0.000040632 51 1 0.000007555 0.000003878 -0.000007941 52 1 0.000008985 0.000027708 -0.000012797 53 1 -0.000005626 -0.000006002 0.000024016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325877 RMS 0.000082796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297717 RMS 0.000079809 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 2 4 5 3 6 7 8 9 10 DE= -3.82D-06 DEPred=-2.28D-05 R= 1.68D-01 Trust test= 1.68D-01 RLast= 6.05D-02 DXMaxT set to 1.06D-01 ITU= 0 1 0 -1 0 -1 -1 0 1 0 Eigenvalues --- 0.00229 0.00240 0.00280 0.00308 0.00408 Eigenvalues --- 0.00454 0.00627 0.00734 0.00817 0.00890 Eigenvalues --- 0.01132 0.01360 0.01563 0.01708 0.01974 Eigenvalues --- 0.02249 0.02382 0.02861 0.02963 0.03219 Eigenvalues --- 0.03577 0.03690 0.03938 0.04110 0.04195 Eigenvalues --- 0.04258 0.04364 0.04446 0.04602 0.04760 Eigenvalues --- 0.04816 0.04869 0.04963 0.05053 0.05141 Eigenvalues --- 0.05180 0.05191 0.05263 0.05464 0.05554 Eigenvalues --- 0.05593 0.05606 0.05642 0.05728 0.05810 Eigenvalues --- 0.05817 0.05904 0.06329 0.06355 0.06506 Eigenvalues --- 0.06856 0.06929 0.07124 0.07736 0.07882 Eigenvalues --- 0.07944 0.08129 0.08212 0.08310 0.08832 Eigenvalues --- 0.08892 0.09250 0.09370 0.09531 0.09718 Eigenvalues --- 0.09959 0.10047 0.10387 0.10645 0.10897 Eigenvalues --- 0.10963 0.11219 0.11290 0.12019 0.12387 Eigenvalues --- 0.13228 0.14235 0.15709 0.15866 0.15952 Eigenvalues --- 0.15985 0.15996 0.15999 0.16000 0.16001 Eigenvalues --- 0.16051 0.16163 0.16385 0.16526 0.17329 Eigenvalues --- 0.18913 0.19971 0.20237 0.20385 0.20949 Eigenvalues --- 0.21510 0.21930 0.22301 0.23884 0.24300 Eigenvalues --- 0.24753 0.25167 0.25405 0.25596 0.25686 Eigenvalues --- 0.26465 0.26878 0.27220 0.27623 0.27655 Eigenvalues --- 0.27916 0.28609 0.28700 0.28806 0.29195 Eigenvalues --- 0.29343 0.29915 0.30017 0.30412 0.32198 Eigenvalues --- 0.33248 0.33580 0.33716 0.33753 0.33781 Eigenvalues --- 0.33820 0.33829 0.33961 0.33968 0.34017 Eigenvalues --- 0.34032 0.34057 0.34069 0.34077 0.34109 Eigenvalues --- 0.34111 0.34123 0.34149 0.34199 0.34236 Eigenvalues --- 0.34341 0.34355 0.34405 0.34446 0.34518 Eigenvalues --- 0.34689 0.35026 0.35195 0.35249 0.35941 Eigenvalues --- 0.43214 0.54090 0.88121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.11881278D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49101 0.42198 0.03761 0.02394 0.02546 Iteration 1 RMS(Cart)= 0.00488687 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94835 -0.00015 -0.00036 0.00036 0.00000 2.94835 R2 2.92635 0.00000 0.00011 0.00017 0.00028 2.92664 R3 2.06492 0.00004 0.00011 -0.00009 0.00001 2.06493 R4 2.05861 0.00004 -0.00004 0.00010 0.00006 2.05867 R5 2.87820 -0.00005 -0.00030 0.00011 -0.00019 2.87802 R6 2.05820 -0.00005 0.00014 -0.00024 -0.00010 2.05810 R7 2.07273 0.00000 -0.00013 0.00017 0.00004 2.07277 R8 2.97136 -0.00030 -0.00038 0.00000 -0.00038 2.97099 R9 2.96440 0.00010 0.00050 -0.00013 0.00037 2.96477 R10 2.07249 -0.00004 -0.00001 -0.00005 -0.00006 2.07243 R11 2.88288 0.00009 0.00003 0.00007 0.00010 2.88299 R12 2.53295 0.00027 0.00008 0.00017 0.00025 2.53320 R13 2.92857 -0.00007 0.00000 -0.00011 -0.00010 2.92846 R14 2.89521 0.00007 0.00016 -0.00005 0.00011 2.89532 R15 2.06166 0.00013 0.00007 0.00008 0.00015 2.06181 R16 2.07084 0.00000 -0.00001 0.00000 -0.00001 2.07084 R17 2.06885 -0.00001 -0.00001 0.00001 0.00000 2.06886 R18 2.05749 -0.00016 -0.00016 -0.00005 -0.00021 2.05728 R19 2.06977 -0.00002 0.00000 -0.00004 -0.00003 2.06974 R20 2.06973 0.00004 0.00002 0.00003 0.00005 2.06978 R21 2.91312 0.00008 0.00031 -0.00042 -0.00011 2.91301 R22 2.07101 0.00000 -0.00002 0.00004 0.00002 2.07103 R23 2.05859 0.00008 0.00010 -0.00001 0.00009 2.05868 R24 2.05354 0.00007 0.00018 -0.00016 0.00002 2.05356 R25 2.83557 0.00005 -0.00022 0.00038 0.00016 2.83572 R26 2.91865 -0.00005 0.00015 -0.00038 -0.00023 2.91841 R27 2.31712 0.00025 0.00028 -0.00017 0.00012 2.31724 R28 3.00326 -0.00019 -0.00050 -0.00026 -0.00076 3.00250 R29 2.91723 -0.00001 -0.00011 0.00017 0.00006 2.91729 R30 2.96561 0.00025 0.00030 0.00003 0.00033 2.96595 R31 2.98701 -0.00014 -0.00042 0.00017 -0.00025 2.98677 R32 2.07242 0.00000 0.00014 -0.00014 0.00000 2.07243 R33 2.97493 -0.00016 -0.00093 0.00077 -0.00016 2.97477 R34 2.06717 0.00001 -0.00006 0.00008 0.00002 2.06719 R35 2.06069 0.00002 0.00022 -0.00024 -0.00001 2.06068 R36 2.05043 0.00009 0.00001 0.00003 0.00004 2.05047 R37 2.06862 0.00000 0.00004 -0.00002 0.00002 2.06864 R38 2.06801 0.00000 0.00004 -0.00004 0.00000 2.06801 R39 2.90944 0.00016 0.00013 0.00027 0.00040 2.90985 R40 3.57930 -0.00019 0.00041 -0.00125 -0.00084 3.57846 R41 3.55414 0.00002 -0.00049 0.00098 0.00049 3.55463 R42 2.88671 -0.00001 0.00001 0.00021 0.00022 2.88693 R43 2.06630 0.00001 0.00010 -0.00011 0.00000 2.06630 R44 2.07819 -0.00001 -0.00004 0.00004 0.00000 2.07819 R45 2.87981 -0.00004 0.00028 -0.00028 0.00000 2.87981 R46 2.06539 -0.00002 -0.00005 0.00004 -0.00001 2.06538 R47 2.07182 0.00000 -0.00002 0.00001 -0.00001 2.07180 R48 2.07307 0.00002 0.00004 -0.00002 0.00002 2.07309 R49 2.07375 0.00000 0.00007 -0.00008 -0.00001 2.07375 R50 3.45820 -0.00003 -0.00015 -0.00007 -0.00022 3.45798 R51 3.46560 -0.00005 -0.00036 0.00053 0.00017 3.46577 R52 2.87558 0.00001 -0.00020 0.00010 -0.00010 2.87548 R53 2.06558 0.00004 0.00003 0.00000 0.00004 2.06562 R54 2.06771 0.00000 -0.00001 -0.00001 -0.00002 2.06769 R55 2.06692 0.00001 0.00007 -0.00008 -0.00001 2.06691 R56 2.06875 -0.00002 -0.00004 0.00004 0.00000 2.06875 A1 1.81054 0.00004 0.00021 -0.00006 0.00015 1.81069 A2 1.94786 -0.00005 -0.00033 -0.00026 -0.00059 1.94727 A3 1.94896 -0.00003 -0.00011 0.00027 0.00017 1.94913 A4 1.92162 -0.00004 -0.00005 -0.00012 -0.00017 1.92144 A5 1.95366 0.00004 -0.00002 0.00038 0.00037 1.95403 A6 1.88181 0.00002 0.00027 -0.00021 0.00006 1.88187 A7 1.81403 -0.00004 -0.00041 -0.00025 -0.00066 1.81337 A8 1.95409 -0.00001 0.00000 -0.00019 -0.00019 1.95390 A9 1.94341 0.00002 0.00015 0.00005 0.00020 1.94361 A10 1.96476 0.00000 0.00044 -0.00039 0.00004 1.96480 A11 1.91826 0.00004 -0.00028 0.00065 0.00037 1.91863 A12 1.87046 -0.00001 0.00009 0.00015 0.00023 1.87069 A13 1.78805 -0.00005 -0.00043 -0.00018 -0.00061 1.78744 A14 1.94808 0.00009 0.00094 -0.00016 0.00078 1.94886 A15 1.95790 -0.00002 -0.00013 0.00008 -0.00005 1.95786 A16 1.98609 0.00001 0.00039 0.00018 0.00058 1.98666 A17 1.92489 -0.00006 -0.00070 0.00029 -0.00042 1.92447 A18 1.86111 0.00003 -0.00009 -0.00018 -0.00027 1.86084 A19 1.86079 -0.00009 -0.00056 -0.00046 -0.00102 1.85977 A20 2.21872 -0.00016 -0.00017 0.00007 -0.00010 2.21862 A21 2.16339 0.00027 0.00080 0.00079 0.00160 2.16499 A22 1.67416 -0.00001 -0.00054 -0.00038 -0.00092 1.67324 A23 1.92968 0.00003 -0.00034 -0.00017 -0.00051 1.92916 A24 1.99719 -0.00012 -0.00025 0.00043 0.00018 1.99736 A25 1.96250 -0.00008 -0.00031 -0.00030 -0.00061 1.96189 A26 2.03784 0.00015 0.00124 0.00035 0.00160 2.03944 A27 1.86034 0.00002 0.00008 0.00002 0.00010 1.86044 A28 1.98336 -0.00013 0.00002 -0.00042 -0.00040 1.98297 A29 1.92559 0.00002 -0.00006 0.00005 -0.00001 1.92558 A30 1.91308 0.00006 0.00015 0.00013 0.00028 1.91336 A31 1.88166 0.00004 0.00000 0.00003 0.00003 1.88169 A32 1.87431 0.00002 -0.00007 0.00012 0.00004 1.87436 A33 1.88253 -0.00001 -0.00004 0.00011 0.00008 1.88261 A34 1.98176 0.00004 0.00025 -0.00012 0.00013 1.98189 A35 1.93130 0.00000 -0.00015 0.00016 0.00001 1.93132 A36 1.91592 0.00003 0.00008 0.00001 0.00009 1.91601 A37 1.87754 0.00001 0.00004 0.00007 0.00011 1.87766 A38 1.87725 -0.00005 -0.00015 -0.00007 -0.00022 1.87702 A39 1.87626 -0.00003 -0.00009 -0.00005 -0.00015 1.87611 A40 2.04364 -0.00003 0.00017 0.00026 0.00044 2.04408 A41 1.85482 0.00010 0.00009 -0.00005 0.00004 1.85486 A42 1.91857 -0.00005 -0.00015 0.00007 -0.00009 1.91848 A43 1.81397 -0.00012 -0.00019 -0.00007 -0.00026 1.81371 A44 1.95106 0.00011 0.00022 -0.00030 -0.00009 1.95097 A45 1.86812 0.00000 -0.00019 0.00010 -0.00009 1.86803 A46 2.05639 0.00013 0.00022 0.00026 0.00048 2.05686 A47 2.19420 -0.00017 -0.00014 -0.00058 -0.00071 2.19349 A48 2.02586 0.00004 -0.00014 0.00042 0.00028 2.02613 A49 2.17213 0.00022 -0.00044 0.00043 0.00000 2.17213 A50 2.05688 -0.00009 0.00026 -0.00010 0.00017 2.05706 A51 2.04594 -0.00012 0.00048 -0.00042 0.00007 2.04601 A52 1.96096 0.00002 -0.00013 -0.00028 -0.00040 1.96055 A53 1.99545 0.00006 -0.00051 0.00069 0.00018 1.99563 A54 1.84115 -0.00007 0.00064 -0.00028 0.00036 1.84151 A55 1.90529 -0.00020 -0.00071 -0.00006 -0.00078 1.90452 A56 1.93717 0.00005 -0.00024 0.00010 -0.00013 1.93704 A57 1.81768 0.00016 0.00109 -0.00018 0.00091 1.81859 A58 2.03581 0.00001 0.00041 -0.00104 -0.00063 2.03518 A59 1.77950 0.00004 0.00023 -0.00035 -0.00012 1.77938 A60 2.04004 -0.00004 -0.00019 0.00011 -0.00008 2.03997 A61 1.86338 -0.00013 -0.00076 0.00047 -0.00029 1.86309 A62 1.92509 0.00008 0.00038 0.00081 0.00118 1.92627 A63 1.78501 0.00001 -0.00031 0.00010 -0.00021 1.78480 A64 2.01085 -0.00013 -0.00031 -0.00043 -0.00074 2.01012 A65 1.92977 0.00007 -0.00067 0.00097 0.00030 1.93008 A66 1.90881 0.00006 0.00113 -0.00106 0.00007 1.90888 A67 1.86961 -0.00009 -0.00024 0.00030 0.00006 1.86966 A68 1.87824 0.00012 0.00013 0.00013 0.00026 1.87850 A69 1.85997 -0.00003 -0.00003 0.00014 0.00011 1.86008 A70 1.98277 -0.00009 -0.00054 0.00036 -0.00018 1.98259 A71 1.93229 0.00003 0.00006 0.00014 0.00020 1.93249 A72 1.90991 0.00004 0.00034 -0.00025 0.00009 1.91000 A73 1.88801 0.00004 0.00007 0.00002 0.00009 1.88810 A74 1.87686 -0.00002 -0.00010 -0.00017 -0.00027 1.87659 A75 1.86987 0.00000 0.00020 -0.00012 0.00008 1.86995 A76 1.94968 0.00007 -0.00050 0.00014 -0.00036 1.94932 A77 1.87862 -0.00018 -0.00136 0.00113 -0.00023 1.87839 A78 1.99805 -0.00001 0.00020 -0.00009 0.00011 1.99816 A79 1.85412 0.00016 0.00149 -0.00123 0.00025 1.85437 A80 1.91140 -0.00005 0.00026 0.00001 0.00027 1.91167 A81 1.86402 0.00004 0.00001 -0.00003 -0.00002 1.86401 A82 1.95497 0.00000 -0.00036 0.00073 0.00037 1.95533 A83 1.90080 0.00003 0.00041 -0.00026 0.00015 1.90096 A84 1.89199 0.00001 0.00023 -0.00037 -0.00014 1.89186 A85 1.94735 -0.00001 -0.00007 0.00003 -0.00004 1.94731 A86 1.90156 -0.00002 -0.00012 -0.00025 -0.00037 1.90119 A87 1.86419 0.00000 -0.00007 0.00007 0.00000 1.86419 A88 1.91142 -0.00006 0.00034 -0.00007 0.00027 1.91170 A89 1.92317 0.00000 -0.00044 0.00031 -0.00013 1.92305 A90 1.91182 0.00004 0.00000 0.00013 0.00013 1.91194 A91 1.93456 0.00002 -0.00003 -0.00005 -0.00008 1.93448 A92 1.90721 0.00002 0.00004 -0.00008 -0.00005 1.90716 A93 1.87521 -0.00001 0.00009 -0.00024 -0.00015 1.87507 A94 2.02628 -0.00001 -0.00019 -0.00008 -0.00026 2.02602 A95 1.89169 0.00002 0.00022 0.00001 0.00023 1.89191 A96 1.86563 0.00003 0.00022 -0.00008 0.00014 1.86576 A97 1.93642 0.00001 -0.00007 0.00009 0.00002 1.93644 A98 1.88518 -0.00003 -0.00013 0.00006 -0.00007 1.88511 A99 1.84933 -0.00001 -0.00002 -0.00001 -0.00002 1.84930 A100 1.71871 -0.00002 -0.00042 0.00011 -0.00032 1.71839 A101 1.69288 -0.00002 0.00025 0.00037 0.00062 1.69350 A102 1.86572 0.00003 -0.00027 -0.00004 -0.00031 1.86541 A103 1.92769 -0.00001 -0.00042 0.00061 0.00020 1.92789 A104 1.87176 -0.00002 0.00009 -0.00024 -0.00014 1.87162 A105 1.94128 0.00001 0.00022 0.00002 0.00025 1.94152 A106 1.95159 -0.00003 -0.00004 -0.00003 -0.00007 1.95152 A107 1.90442 0.00001 0.00038 -0.00032 0.00006 1.90448 A108 1.88429 -0.00006 0.00005 -0.00012 -0.00007 1.88422 A109 1.93224 0.00002 -0.00018 0.00025 0.00007 1.93231 A110 1.86482 0.00001 0.00004 -0.00020 -0.00016 1.86466 A111 1.93378 0.00005 0.00010 0.00005 0.00014 1.93392 A112 1.94901 -0.00001 -0.00003 -0.00004 -0.00007 1.94894 A113 1.89875 0.00000 0.00001 0.00006 0.00007 1.89883 D1 0.11268 -0.00009 -0.00179 -0.00129 -0.00308 0.10960 D2 -2.01259 -0.00005 -0.00206 -0.00055 -0.00261 -2.01520 D3 2.17694 -0.00005 -0.00228 -0.00064 -0.00292 2.17402 D4 -1.95572 -0.00004 -0.00169 -0.00098 -0.00267 -1.95839 D5 2.20220 -0.00001 -0.00196 -0.00024 -0.00221 2.19999 D6 0.10854 -0.00001 -0.00218 -0.00033 -0.00251 0.10603 D7 2.21974 -0.00003 -0.00174 -0.00072 -0.00246 2.21728 D8 0.09447 0.00001 -0.00201 0.00002 -0.00200 0.09248 D9 -1.99918 0.00001 -0.00223 -0.00007 -0.00230 -2.00148 D10 -0.62402 -0.00004 0.00044 0.00029 0.00073 -0.62329 D11 1.50762 -0.00001 0.00113 0.00031 0.00144 1.50906 D12 -2.68802 0.00007 0.00158 0.00002 0.00160 -2.68642 D13 1.46239 -0.00009 0.00015 -0.00010 0.00005 1.46244 D14 -2.68915 -0.00006 0.00084 -0.00008 0.00076 -2.68840 D15 -0.60161 0.00002 0.00129 -0.00037 0.00092 -0.60069 D16 -2.72791 -0.00006 0.00045 -0.00020 0.00025 -2.72766 D17 -0.59627 -0.00003 0.00114 -0.00018 0.00096 -0.59531 D18 1.49128 0.00005 0.00159 -0.00047 0.00112 1.49240 D19 0.46232 0.00012 0.00254 0.00187 0.00441 0.46672 D20 -2.38454 -0.00003 0.00214 0.00031 0.00244 -2.38209 D21 2.58048 0.00007 0.00252 0.00126 0.00378 2.58426 D22 -0.26638 -0.00007 0.00212 -0.00030 0.00182 -0.26456 D23 -1.61919 0.00009 0.00272 0.00163 0.00435 -1.61484 D24 1.81714 -0.00005 0.00232 0.00007 0.00239 1.81953 D25 0.87293 0.00009 0.00093 0.00084 0.00177 0.87470 D26 -1.16333 0.00018 0.00163 0.00140 0.00303 -1.16029 D27 3.01929 0.00021 0.00196 0.00120 0.00316 3.02245 D28 -1.23264 0.00001 -0.00013 0.00106 0.00092 -1.23171 D29 3.01429 0.00010 0.00057 0.00162 0.00219 3.01648 D30 0.91372 0.00012 0.00089 0.00142 0.00231 0.91603 D31 2.96015 0.00001 0.00022 0.00097 0.00118 2.96133 D32 0.92389 0.00010 0.00092 0.00153 0.00245 0.92634 D33 -1.17668 0.00012 0.00124 0.00133 0.00257 -1.17410 D34 -0.68295 0.00016 0.00288 -0.00048 0.00240 -0.68055 D35 1.33354 0.00006 0.00281 -0.00046 0.00235 1.33588 D36 -2.93387 0.00008 0.00256 -0.00034 0.00222 -2.93165 D37 1.33027 0.00016 0.00323 -0.00071 0.00252 1.33279 D38 -2.93643 0.00006 0.00315 -0.00069 0.00247 -2.93396 D39 -0.92065 0.00009 0.00290 -0.00056 0.00234 -0.91831 D40 -2.82679 0.00011 0.00252 -0.00036 0.00216 -2.82462 D41 -0.81030 0.00001 0.00245 -0.00034 0.00211 -0.80819 D42 1.20548 0.00003 0.00220 -0.00022 0.00198 1.20746 D43 -0.82285 -0.00018 -0.00233 -0.00170 -0.00403 -0.82688 D44 1.18679 -0.00018 -0.00308 -0.00218 -0.00526 1.18154 D45 -2.93814 -0.00009 -0.00221 -0.00211 -0.00432 -2.94246 D46 2.03575 -0.00013 -0.00214 -0.00034 -0.00248 2.03327 D47 -2.23779 -0.00013 -0.00289 -0.00082 -0.00371 -2.24150 D48 -0.07954 -0.00004 -0.00202 -0.00076 -0.00278 -0.08232 D49 3.11388 0.00002 -0.00156 0.00134 -0.00022 3.11366 D50 0.10216 0.00000 -0.00102 0.00037 -0.00065 0.10152 D51 0.31451 -0.00007 -0.00178 -0.00025 -0.00203 0.31248 D52 -2.69721 -0.00009 -0.00123 -0.00122 -0.00246 -2.69967 D53 1.05317 0.00001 -0.00218 -0.00010 -0.00229 1.05088 D54 -1.06240 0.00003 -0.00215 0.00011 -0.00204 -1.06444 D55 -3.13297 0.00000 -0.00215 -0.00014 -0.00230 -3.13527 D56 -0.79536 0.00005 -0.00119 0.00059 -0.00060 -0.79597 D57 -2.91093 0.00007 -0.00116 0.00080 -0.00035 -2.91128 D58 1.30168 0.00004 -0.00117 0.00055 -0.00061 1.30107 D59 -3.04946 -0.00010 -0.00265 0.00033 -0.00232 -3.05178 D60 1.11816 -0.00008 -0.00261 0.00054 -0.00207 1.11609 D61 -0.95242 -0.00011 -0.00262 0.00029 -0.00233 -0.95474 D62 -0.95215 0.00003 0.00236 0.00005 0.00241 -0.94974 D63 -3.06546 -0.00001 0.00224 -0.00008 0.00216 -3.06330 D64 1.14962 0.00001 0.00239 -0.00012 0.00227 1.15189 D65 0.98262 0.00003 0.00232 0.00009 0.00241 0.98503 D66 -1.13070 -0.00001 0.00219 -0.00003 0.00216 -1.12853 D67 3.08438 0.00001 0.00234 -0.00007 0.00228 3.08666 D68 -3.09083 0.00005 0.00289 -0.00002 0.00287 -3.08796 D69 1.07904 0.00002 0.00277 -0.00015 0.00262 1.08166 D70 -0.98906 0.00003 0.00292 -0.00019 0.00274 -0.98633 D71 -2.11282 0.00010 0.00068 0.00008 0.00075 -2.11207 D72 1.17038 0.00004 -0.00224 0.00088 -0.00136 1.16901 D73 2.13145 0.00008 0.00060 0.00005 0.00065 2.13210 D74 -0.86854 0.00002 -0.00232 0.00085 -0.00147 -0.87000 D75 0.12255 0.00010 0.00083 0.00011 0.00094 0.12349 D76 -2.87744 0.00004 -0.00209 0.00091 -0.00117 -2.87861 D77 1.67487 0.00020 0.00074 0.00144 0.00218 1.67705 D78 -2.48572 0.00005 -0.00034 0.00229 0.00196 -2.48377 D79 -0.44285 0.00009 -0.00008 0.00239 0.00231 -0.44054 D80 -1.33886 0.00018 0.00125 0.00050 0.00175 -1.33711 D81 0.78373 0.00002 0.00017 0.00135 0.00152 0.78525 D82 2.82660 0.00006 0.00043 0.00145 0.00188 2.82848 D83 2.30846 -0.00001 -0.00233 0.00170 -0.00063 2.30783 D84 0.12442 0.00020 -0.00083 0.00145 0.00062 0.12504 D85 -1.86186 0.00002 -0.00228 0.00149 -0.00079 -1.86265 D86 -0.97393 0.00005 0.00056 0.00092 0.00148 -0.97245 D87 3.12522 0.00026 0.00206 0.00068 0.00274 3.12795 D88 1.13894 0.00008 0.00061 0.00071 0.00133 1.14026 D89 -0.90275 -0.00014 -0.00254 -0.00066 -0.00320 -0.90596 D90 -2.92482 -0.00002 -0.00197 -0.00050 -0.00248 -2.92729 D91 1.42893 -0.00005 -0.00166 -0.00045 -0.00212 1.42681 D92 1.32986 -0.00021 -0.00388 -0.00001 -0.00388 1.32598 D93 -0.69220 -0.00008 -0.00331 0.00015 -0.00316 -0.69535 D94 -2.62164 -0.00011 -0.00300 0.00020 -0.00280 -2.62444 D95 -2.95955 -0.00010 -0.00311 -0.00020 -0.00331 -2.96286 D96 1.30157 0.00002 -0.00254 -0.00004 -0.00258 1.29899 D97 -0.62787 0.00000 -0.00223 0.00001 -0.00223 -0.63010 D98 1.06093 0.00001 0.00015 0.00537 0.00551 1.06644 D99 -1.06747 0.00000 0.00040 0.00499 0.00538 -1.06208 D100 -3.12460 -0.00005 -0.00009 0.00520 0.00511 -3.11949 D101 -1.15219 0.00010 0.00130 0.00526 0.00655 -1.14563 D102 3.00260 0.00009 0.00155 0.00488 0.00642 3.00902 D103 0.94547 0.00004 0.00106 0.00509 0.00615 0.95162 D104 3.06102 0.00005 0.00134 0.00526 0.00659 3.06762 D105 0.93262 0.00004 0.00159 0.00488 0.00646 0.93909 D106 -1.12451 -0.00001 0.00110 0.00509 0.00619 -1.11832 D107 -1.36966 0.00001 -0.00002 0.00150 0.00148 -1.36817 D108 0.82276 0.00003 -0.00008 0.00158 0.00150 0.82425 D109 2.80915 0.00004 0.00011 0.00153 0.00165 2.81079 D110 0.75864 0.00002 0.00009 0.00105 0.00115 0.75979 D111 2.95105 0.00004 0.00003 0.00113 0.00116 2.95221 D112 -1.34574 0.00005 0.00023 0.00108 0.00131 -1.34443 D113 2.80667 -0.00010 -0.00025 0.00093 0.00068 2.80736 D114 -1.28410 -0.00009 -0.00031 0.00100 0.00070 -1.28340 D115 0.70229 -0.00007 -0.00012 0.00096 0.00084 0.70314 D116 -0.25709 -0.00002 0.00214 -0.00024 0.00190 -0.25519 D117 -2.41187 0.00004 0.00341 -0.00144 0.00196 -2.40991 D118 1.87711 0.00007 0.00349 -0.00181 0.00169 1.87880 D119 1.71784 -0.00005 0.00214 -0.00092 0.00122 1.71906 D120 -0.43694 0.00002 0.00341 -0.00212 0.00128 -0.43566 D121 -2.43114 0.00004 0.00349 -0.00249 0.00100 -2.43013 D122 -2.63896 -0.00006 0.00157 -0.00019 0.00138 -2.63759 D123 1.48944 0.00001 0.00284 -0.00140 0.00144 1.49088 D124 -0.50476 0.00003 0.00293 -0.00177 0.00116 -0.50360 D125 0.74141 0.00001 0.00289 -0.00147 0.00142 0.74283 D126 2.77037 0.00012 0.00360 -0.00221 0.00139 2.77175 D127 -1.44363 0.00003 0.00279 -0.00152 0.00127 -1.44236 D128 3.12125 0.00007 0.00375 -0.00207 0.00168 3.12293 D129 -1.13298 0.00018 0.00446 -0.00281 0.00165 -1.13133 D130 0.93621 0.00009 0.00365 -0.00212 0.00154 0.93774 D131 -1.18486 -0.00003 0.00288 -0.00116 0.00172 -1.18314 D132 0.84409 0.00008 0.00359 -0.00190 0.00169 0.84578 D133 2.91328 -0.00001 0.00279 -0.00121 0.00157 2.91485 D134 -0.95667 -0.00003 -0.00144 0.00177 0.00033 -0.95634 D135 -3.11910 -0.00003 -0.00141 0.00142 0.00002 -3.11908 D136 1.14199 -0.00005 -0.00167 0.00167 0.00000 1.14199 D137 -3.00047 0.00006 -0.00043 0.00108 0.00065 -2.99982 D138 1.12028 0.00006 -0.00039 0.00073 0.00033 1.12061 D139 -0.90182 0.00004 -0.00066 0.00098 0.00032 -0.90150 D140 1.27562 -0.00003 -0.00135 0.00176 0.00041 1.27603 D141 -0.88681 -0.00004 -0.00131 0.00141 0.00009 -0.88672 D142 -2.90891 -0.00006 -0.00158 0.00166 0.00008 -2.90883 D143 2.00683 -0.00008 -0.00283 -0.00250 -0.00534 2.00150 D144 -2.18564 -0.00002 -0.00333 -0.00242 -0.00574 -2.19138 D145 -0.14656 0.00002 -0.00230 -0.00302 -0.00532 -0.15188 D146 -2.35481 0.00017 0.00357 0.00162 0.00519 -2.34962 D147 1.72334 0.00013 0.00388 0.00150 0.00537 1.72872 D148 -0.27739 -0.00004 0.00200 0.00296 0.00496 -0.27244 D149 1.07660 -0.00003 -0.00030 -0.00078 -0.00109 1.07552 D150 -1.05579 -0.00002 -0.00020 -0.00088 -0.00108 -1.05687 D151 -3.11517 -0.00002 -0.00005 -0.00085 -0.00090 -3.11607 D152 -3.07044 -0.00001 -0.00008 -0.00057 -0.00065 -3.07109 D153 1.08036 0.00001 0.00002 -0.00066 -0.00064 1.07972 D154 -0.97902 0.00000 0.00017 -0.00063 -0.00046 -0.97949 D155 -1.01647 -0.00003 -0.00028 -0.00062 -0.00090 -1.01737 D156 3.13433 -0.00001 -0.00018 -0.00071 -0.00089 3.13344 D157 1.07495 -0.00002 -0.00003 -0.00068 -0.00071 1.07423 D158 -0.99060 0.00003 0.00099 -0.00045 0.00054 -0.99007 D159 3.12304 0.00001 0.00091 -0.00048 0.00042 3.12346 D160 1.10324 0.00003 0.00105 -0.00056 0.00049 1.10373 D161 1.13496 0.00000 0.00064 -0.00014 0.00051 1.13547 D162 -1.03458 -0.00002 0.00056 -0.00017 0.00039 -1.03419 D163 -3.05438 0.00000 0.00070 -0.00025 0.00045 -3.05392 D164 -3.08484 0.00001 0.00076 -0.00052 0.00025 -3.08459 D165 1.02880 -0.00001 0.00068 -0.00055 0.00013 1.02893 D166 -0.99099 0.00001 0.00082 -0.00062 0.00019 -0.99080 D167 0.63289 0.00003 0.00179 0.00208 0.00386 0.63676 D168 -1.48138 0.00000 0.00193 0.00171 0.00364 -1.47774 D169 2.72844 0.00000 0.00165 0.00190 0.00354 2.73199 D170 0.72806 0.00002 -0.00089 -0.00206 -0.00295 0.72510 D171 -1.39146 -0.00001 -0.00093 -0.00220 -0.00313 -1.39459 D172 2.82678 -0.00002 -0.00088 -0.00229 -0.00316 2.82362 D173 -0.90261 -0.00004 -0.00064 0.00011 -0.00053 -0.90313 D174 1.21596 -0.00003 -0.00077 0.00038 -0.00039 1.21556 D175 -2.94761 -0.00001 -0.00070 0.00045 -0.00025 -2.94786 D176 1.20302 -0.00002 -0.00119 0.00085 -0.00034 1.20269 D177 -2.96160 -0.00001 -0.00132 0.00112 -0.00020 -2.96180 D178 -0.84198 0.00001 -0.00125 0.00119 -0.00006 -0.84204 D179 -2.94615 -0.00002 -0.00057 0.00044 -0.00013 -2.94628 D180 -0.82759 -0.00001 -0.00070 0.00070 0.00000 -0.82759 D181 1.29203 0.00002 -0.00063 0.00078 0.00015 1.29217 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.021264 0.001800 NO RMS Displacement 0.004888 0.001200 NO Predicted change in Energy=-1.128517D-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 2.700027 -1.046715 1.810538 2 6 0 1.796670 -1.799775 0.785320 3 6 0 3.336688 0.090637 0.974122 4 6 0 2.122385 -1.135859 -0.546068 5 6 0 3.543618 -0.594473 -0.425718 6 6 0 4.599746 -1.724237 -0.327128 7 6 0 4.018946 0.353626 -1.531437 8 6 0 2.416627 1.360603 0.928405 9 6 0 1.254896 -0.761931 -1.497177 10 1 0 1.652151 -0.273856 -2.383115 11 6 0 0.898279 1.124203 0.806104 12 6 0 0.020573 1.660289 -0.345974 13 6 0 -0.929951 0.540650 -0.952084 14 6 0 -0.240751 -0.813623 -1.386851 15 6 0 0.811994 2.326356 -1.491929 16 1 0 -1.289975 1.020897 -1.869937 17 6 0 -2.270100 0.249889 -0.179104 18 6 0 -2.954385 1.549838 0.282356 19 6 0 -2.020213 2.424073 1.117157 20 6 0 -0.817406 2.832894 0.275439 21 8 0 0.322319 0.597497 1.751879 22 1 0 3.479552 -1.697933 2.213378 23 1 0 2.121577 -0.660854 2.649171 24 1 0 0.740820 -1.726103 1.042009 25 1 0 2.045840 -2.867070 0.741738 26 1 0 4.300462 0.416155 1.383870 27 1 0 4.327531 -2.517321 0.370969 28 1 0 5.565859 -1.315605 -0.010095 29 1 0 4.736801 -2.186321 -1.310116 30 1 0 3.380282 1.225692 -1.661056 31 1 0 4.066268 -0.167725 -2.493493 32 1 0 5.027515 0.714111 -1.302355 33 1 0 2.528867 1.856319 1.899362 34 1 0 2.779872 2.055076 0.171728 35 1 0 -0.686749 -1.110295 -2.340639 36 1 0 -0.523700 -1.576226 -0.660569 37 1 0 -3.864826 1.295414 0.831879 38 1 0 -3.267702 2.112448 -0.609108 39 1 0 -1.702371 1.886741 2.014263 40 1 0 -2.554885 3.323303 1.445024 41 1 0 -0.139128 3.477773 0.847753 42 1 0 -1.180404 3.443679 -0.560874 43 1 0 1.507144 1.655943 -1.986573 44 1 0 1.374290 3.190221 -1.123315 45 1 0 0.114209 2.695302 -2.249927 46 16 0 -3.465254 -0.575516 -1.394090 47 16 0 -2.088641 -0.918734 1.283654 48 6 0 -3.584737 -2.212050 -0.584183 49 6 0 -3.549055 -1.965785 0.916972 50 1 0 -2.759452 -2.855645 -0.899638 51 1 0 -4.530870 -2.661809 -0.900047 52 1 0 -4.468761 -1.478160 1.252644 53 1 0 -3.419545 -2.897787 1.476475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4183325 0.1781562 0.1624095 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 2573.2082020578 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 = 2573.1260334238 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= 1.46D-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 -0.000450 0.000172 -0.000319 Ang= -0.07 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= 25701987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 2923 639. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2883 756. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88532192 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 0.000015199 -0.000025294 0.000021777 2 6 0.000028240 0.000005470 -0.000023711 3 6 0.000009209 -0.000034150 0.000006703 4 6 -0.000070880 -0.000015737 0.000006610 5 6 0.000010966 -0.000011826 -0.000004974 6 6 -0.000018637 -0.000009009 0.000004665 7 6 0.000056460 0.000008243 -0.000029246 8 6 -0.000021329 0.000002351 -0.000004366 9 6 -0.000051543 -0.000054117 0.000062902 10 1 -0.000000791 0.000030371 0.000010734 11 6 0.000042879 0.000017196 0.000080261 12 6 -0.000023690 0.000005961 -0.000017827 13 6 -0.000048500 0.000036105 -0.000007238 14 6 0.000082912 0.000009097 -0.000095324 15 6 -0.000001990 0.000013720 0.000010267 16 1 -0.000002149 -0.000039866 -0.000014505 17 6 0.000013279 -0.000164962 0.000077470 18 6 0.000042475 0.000079511 0.000012858 19 6 -0.000011272 -0.000019964 -0.000021195 20 6 0.000035884 0.000026344 -0.000019710 21 8 -0.000103798 0.000014352 -0.000102860 22 1 -0.000020973 0.000005150 0.000003242 23 1 0.000001284 -0.000008975 0.000009345 24 1 0.000006464 0.000016267 -0.000023306 25 1 0.000038641 -0.000008173 0.000019554 26 1 -0.000006961 -0.000006595 0.000006698 27 1 -0.000007603 0.000000278 0.000038898 28 1 0.000006332 -0.000010151 0.000013826 29 1 0.000007990 -0.000000507 0.000006601 30 1 0.000051952 -0.000029491 -0.000027296 31 1 0.000009522 -0.000008549 -0.000010019 32 1 0.000009827 -0.000001454 0.000010828 33 1 0.000005773 0.000000657 0.000005496 34 1 0.000012272 -0.000014286 0.000041549 35 1 0.000005125 -0.000009269 -0.000007125 36 1 0.000004855 -0.000032522 -0.000043271 37 1 -0.000010424 0.000005734 -0.000012353 38 1 0.000016925 0.000022236 -0.000004984 39 1 -0.000001709 -0.000015559 -0.000023545 40 1 -0.000001111 -0.000003495 -0.000012501 41 1 0.000007997 0.000013849 -0.000008190 42 1 0.000013870 0.000010854 -0.000022309 43 1 -0.000005555 0.000039421 0.000015031 44 1 0.000013413 -0.000005182 -0.000007343 45 1 -0.000004372 -0.000012130 -0.000002812 46 16 -0.000085016 0.000141354 0.000021696 47 16 -0.000034510 0.000032862 -0.000001587 48 6 0.000012400 0.000007721 0.000041634 49 6 -0.000010674 -0.000005181 -0.000001668 50 1 -0.000004146 0.000004584 0.000014048 51 1 -0.000005483 -0.000007691 -0.000002296 52 1 -0.000000766 0.000011049 -0.000003788 53 1 -0.000008264 -0.000006597 0.000012654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164962 RMS 0.000033370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193377 RMS 0.000032630 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 2 4 5 3 6 7 8 9 10 11 DE= -1.10D-05 DEPred=-1.13D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 1.7838D-01 1.0347D-01 Trust test= 9.78D-01 RLast= 3.45D-02 DXMaxT set to 1.06D-01 ITU= 1 0 1 0 -1 0 -1 -1 0 1 0 Eigenvalues --- 0.00232 0.00250 0.00277 0.00283 0.00412 Eigenvalues --- 0.00458 0.00645 0.00738 0.00814 0.00892 Eigenvalues --- 0.01135 0.01359 0.01582 0.01731 0.02049 Eigenvalues --- 0.02291 0.02416 0.02905 0.03004 0.03232 Eigenvalues --- 0.03678 0.03810 0.03988 0.04103 0.04197 Eigenvalues --- 0.04317 0.04356 0.04491 0.04600 0.04754 Eigenvalues --- 0.04836 0.04876 0.04956 0.05064 0.05148 Eigenvalues --- 0.05182 0.05214 0.05258 0.05463 0.05550 Eigenvalues --- 0.05592 0.05604 0.05663 0.05731 0.05809 Eigenvalues --- 0.05816 0.05911 0.06328 0.06408 0.06604 Eigenvalues --- 0.06879 0.06954 0.07527 0.07755 0.07905 Eigenvalues --- 0.07970 0.08122 0.08228 0.08333 0.08879 Eigenvalues --- 0.08886 0.09247 0.09380 0.09533 0.09761 Eigenvalues --- 0.09980 0.10135 0.10388 0.10662 0.10900 Eigenvalues --- 0.10961 0.11251 0.11290 0.12019 0.12429 Eigenvalues --- 0.13325 0.14186 0.15700 0.15863 0.15926 Eigenvalues --- 0.15983 0.15996 0.15999 0.16000 0.16001 Eigenvalues --- 0.16052 0.16186 0.16474 0.16546 0.17340 Eigenvalues --- 0.18981 0.19659 0.20075 0.20614 0.20926 Eigenvalues --- 0.21404 0.22006 0.22377 0.24103 0.24341 Eigenvalues --- 0.24966 0.25289 0.25511 0.25629 0.25728 Eigenvalues --- 0.26404 0.26950 0.27223 0.27625 0.27748 Eigenvalues --- 0.28005 0.28546 0.28737 0.28829 0.29311 Eigenvalues --- 0.29427 0.30017 0.30323 0.30876 0.32375 Eigenvalues --- 0.33269 0.33581 0.33715 0.33748 0.33780 Eigenvalues --- 0.33821 0.33829 0.33960 0.33966 0.34016 Eigenvalues --- 0.34032 0.34061 0.34067 0.34074 0.34109 Eigenvalues --- 0.34111 0.34125 0.34165 0.34198 0.34257 Eigenvalues --- 0.34342 0.34356 0.34430 0.34447 0.34516 Eigenvalues --- 0.34694 0.34994 0.35219 0.35487 0.36337 Eigenvalues --- 0.43585 0.54236 0.88357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.92973418D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56420 0.20702 0.19259 0.02498 0.01121 Iteration 1 RMS(Cart)= 0.00259044 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94835 0.00000 -0.00018 0.00009 -0.00009 2.94826 R2 2.92664 0.00000 -0.00010 0.00004 -0.00007 2.92657 R3 2.06493 0.00002 0.00005 -0.00002 0.00003 2.06496 R4 2.05867 0.00000 -0.00005 0.00006 0.00001 2.05868 R5 2.87802 0.00001 -0.00010 0.00013 0.00003 2.87804 R6 2.05810 0.00002 0.00014 -0.00013 0.00001 2.05810 R7 2.07277 -0.00004 -0.00008 0.00003 -0.00005 2.07272 R8 2.97099 -0.00004 -0.00006 -0.00007 -0.00013 2.97086 R9 2.96477 -0.00004 0.00003 -0.00012 -0.00009 2.96468 R10 2.07243 0.00000 0.00003 -0.00004 -0.00001 2.07242 R11 2.88299 -0.00004 -0.00003 0.00006 0.00002 2.88301 R12 2.53320 -0.00005 -0.00007 0.00008 0.00001 2.53321 R13 2.92846 0.00003 0.00006 -0.00002 0.00004 2.92851 R14 2.89532 -0.00001 0.00002 -0.00004 -0.00001 2.89531 R15 2.06181 -0.00002 -0.00003 0.00004 0.00001 2.06182 R16 2.07084 0.00000 0.00000 -0.00001 0.00000 2.07083 R17 2.06886 -0.00001 -0.00001 -0.00001 -0.00001 2.06885 R18 2.05728 0.00005 0.00003 0.00001 0.00004 2.05732 R19 2.06974 0.00000 0.00002 -0.00003 -0.00001 2.06973 R20 2.06978 0.00001 -0.00001 0.00003 0.00002 2.06980 R21 2.91301 -0.00005 0.00019 -0.00030 -0.00011 2.91290 R22 2.07103 0.00000 -0.00001 0.00003 0.00001 2.07104 R23 2.05868 0.00004 0.00001 0.00008 0.00009 2.05876 R24 2.05356 0.00000 0.00009 -0.00010 -0.00001 2.05355 R25 2.83572 -0.00001 -0.00022 0.00023 0.00001 2.83573 R26 2.91841 0.00000 0.00009 -0.00023 -0.00014 2.91828 R27 2.31724 0.00012 0.00011 -0.00002 0.00009 2.31733 R28 3.00250 0.00000 0.00007 -0.00005 0.00003 3.00253 R29 2.91729 0.00003 -0.00009 0.00016 0.00008 2.91737 R30 2.96595 0.00008 -0.00002 0.00033 0.00031 2.96626 R31 2.98677 -0.00011 -0.00020 0.00000 -0.00020 2.98656 R32 2.07243 0.00002 0.00007 -0.00004 0.00003 2.07245 R33 2.97477 -0.00019 -0.00046 -0.00002 -0.00048 2.97428 R34 2.06719 0.00001 -0.00002 0.00005 0.00003 2.06722 R35 2.06068 0.00003 0.00013 -0.00009 0.00004 2.06072 R36 2.05047 0.00002 0.00001 0.00001 0.00002 2.05049 R37 2.06864 0.00000 0.00001 -0.00001 0.00000 2.06864 R38 2.06801 0.00001 0.00002 -0.00001 0.00001 2.06802 R39 2.90985 0.00006 -0.00008 0.00019 0.00011 2.90996 R40 3.57846 -0.00013 0.00048 -0.00112 -0.00064 3.57783 R41 3.55463 0.00003 -0.00047 0.00075 0.00028 3.55491 R42 2.88693 -0.00004 -0.00009 0.00002 -0.00007 2.88686 R43 2.06630 0.00000 0.00005 -0.00005 0.00000 2.06630 R44 2.07819 0.00000 -0.00002 0.00003 0.00001 2.07820 R45 2.87981 0.00003 0.00013 -0.00007 0.00006 2.87987 R46 2.06538 -0.00001 -0.00001 0.00001 0.00000 2.06538 R47 2.07180 0.00000 0.00000 0.00001 0.00000 2.07181 R48 2.07309 0.00001 0.00001 0.00001 0.00003 2.07311 R49 2.07375 0.00000 0.00005 -0.00005 0.00000 2.07375 R50 3.45798 -0.00004 -0.00001 -0.00023 -0.00024 3.45773 R51 3.46577 -0.00001 -0.00025 0.00035 0.00011 3.46588 R52 2.87548 0.00000 -0.00009 0.00005 -0.00003 2.87545 R53 2.06562 0.00001 -0.00001 0.00003 0.00002 2.06564 R54 2.06769 0.00001 0.00000 0.00001 0.00001 2.06770 R55 2.06691 0.00001 0.00003 -0.00003 0.00000 2.06691 R56 2.06875 -0.00001 -0.00002 0.00001 -0.00001 2.06874 A1 1.81069 0.00002 0.00003 0.00001 0.00004 1.81073 A2 1.94727 -0.00001 0.00012 -0.00017 -0.00005 1.94722 A3 1.94913 0.00000 -0.00016 0.00010 -0.00006 1.94907 A4 1.92144 0.00001 0.00012 -0.00001 0.00011 1.92156 A5 1.95403 -0.00002 -0.00021 0.00015 -0.00006 1.95397 A6 1.88187 0.00000 0.00010 -0.00009 0.00001 1.88188 A7 1.81337 -0.00002 0.00009 -0.00005 0.00005 1.81342 A8 1.95390 -0.00001 0.00012 -0.00023 -0.00011 1.95379 A9 1.94361 0.00001 -0.00007 0.00001 -0.00006 1.94355 A10 1.96480 0.00003 0.00024 -0.00008 0.00016 1.96497 A11 1.91863 -0.00001 -0.00039 0.00029 -0.00010 1.91853 A12 1.87069 0.00000 0.00000 0.00006 0.00005 1.87074 A13 1.78744 -0.00001 0.00007 0.00008 0.00015 1.78759 A14 1.94886 0.00000 0.00006 -0.00006 0.00000 1.94886 A15 1.95786 0.00001 -0.00003 0.00005 0.00002 1.95788 A16 1.98666 0.00001 -0.00009 0.00001 -0.00008 1.98659 A17 1.92447 0.00001 -0.00017 0.00009 -0.00007 1.92440 A18 1.86084 -0.00002 0.00014 -0.00016 -0.00002 1.86081 A19 1.85977 0.00002 0.00022 0.00001 0.00023 1.86000 A20 2.21862 0.00009 -0.00009 0.00012 0.00003 2.21865 A21 2.16499 -0.00012 -0.00034 0.00000 -0.00034 2.16465 A22 1.67324 0.00003 0.00015 0.00002 0.00017 1.67341 A23 1.92916 0.00000 0.00003 0.00006 0.00009 1.92926 A24 1.99736 -0.00003 -0.00021 -0.00017 -0.00039 1.99698 A25 1.96189 -0.00001 0.00015 -0.00002 0.00013 1.96202 A26 2.03944 -0.00003 -0.00010 -0.00010 -0.00021 2.03923 A27 1.86044 0.00005 0.00000 0.00019 0.00019 1.86063 A28 1.98297 0.00004 0.00022 -0.00015 0.00007 1.98303 A29 1.92558 -0.00001 -0.00002 -0.00001 -0.00004 1.92555 A30 1.91336 0.00000 -0.00005 0.00008 0.00003 1.91339 A31 1.88169 -0.00001 -0.00004 0.00002 -0.00002 1.88167 A32 1.87436 -0.00001 -0.00007 0.00005 -0.00002 1.87434 A33 1.88261 0.00000 -0.00006 0.00003 -0.00003 1.88258 A34 1.98189 -0.00003 0.00009 -0.00018 -0.00010 1.98180 A35 1.93132 -0.00002 -0.00007 0.00001 -0.00006 1.93125 A36 1.91601 0.00002 0.00000 0.00012 0.00012 1.91613 A37 1.87766 0.00001 -0.00004 0.00004 0.00000 1.87765 A38 1.87702 0.00001 0.00000 0.00002 0.00002 1.87705 A39 1.87611 0.00000 0.00002 0.00000 0.00003 1.87614 A40 2.04408 -0.00002 -0.00016 -0.00003 -0.00018 2.04389 A41 1.85486 -0.00001 0.00001 0.00015 0.00016 1.85502 A42 1.91848 0.00001 -0.00002 -0.00004 -0.00005 1.91843 A43 1.81371 0.00003 0.00008 0.00006 0.00015 1.81386 A44 1.95097 -0.00001 0.00017 -0.00023 -0.00006 1.95091 A45 1.86803 0.00000 -0.00009 0.00012 0.00003 1.86806 A46 2.05686 -0.00007 -0.00005 -0.00006 -0.00011 2.05675 A47 2.19349 0.00006 0.00019 -0.00027 -0.00008 2.19341 A48 2.02613 0.00000 -0.00018 0.00028 0.00010 2.02623 A49 2.17213 -0.00016 -0.00029 -0.00001 -0.00030 2.17184 A50 2.05706 0.00005 0.00007 0.00004 0.00011 2.05717 A51 2.04601 0.00012 0.00020 -0.00001 0.00019 2.04620 A52 1.96055 0.00001 0.00013 -0.00010 0.00003 1.96058 A53 1.99563 -0.00005 -0.00036 0.00015 -0.00022 1.99541 A54 1.84151 0.00002 0.00010 0.00006 0.00017 1.84168 A55 1.90452 0.00002 -0.00002 -0.00008 -0.00010 1.90441 A56 1.93704 -0.00002 -0.00006 0.00019 0.00013 1.93717 A57 1.81859 0.00002 0.00023 -0.00022 0.00001 1.81861 A58 2.03518 0.00008 0.00045 0.00005 0.00050 2.03568 A59 1.77938 0.00001 0.00023 -0.00007 0.00017 1.77955 A60 2.03997 0.00004 0.00005 0.00007 0.00012 2.04009 A61 1.86309 0.00000 -0.00029 0.00022 -0.00007 1.86302 A62 1.92627 -0.00012 -0.00047 -0.00011 -0.00058 1.92569 A63 1.78480 0.00000 -0.00001 -0.00017 -0.00017 1.78463 A64 2.01012 -0.00005 0.00012 -0.00013 -0.00001 2.01011 A65 1.93008 -0.00001 -0.00047 0.00049 0.00002 1.93010 A66 1.90888 0.00007 0.00054 -0.00034 0.00020 1.90908 A67 1.86966 0.00002 -0.00013 0.00005 -0.00008 1.86959 A68 1.87850 -0.00002 -0.00004 -0.00001 -0.00005 1.87845 A69 1.86008 -0.00001 -0.00005 -0.00006 -0.00010 1.85997 A70 1.98259 0.00001 -0.00018 0.00022 0.00003 1.98262 A71 1.93249 0.00000 -0.00006 0.00007 0.00001 1.93250 A72 1.91000 0.00000 0.00016 -0.00012 0.00004 1.91004 A73 1.88810 -0.00001 -0.00002 -0.00006 -0.00008 1.88802 A74 1.87659 0.00000 0.00005 -0.00006 -0.00001 1.87657 A75 1.86995 0.00000 0.00007 -0.00007 0.00000 1.86995 A76 1.94932 0.00001 -0.00004 0.00004 0.00000 1.94932 A77 1.87839 -0.00009 -0.00054 0.00011 -0.00043 1.87796 A78 1.99816 -0.00002 -0.00006 -0.00031 -0.00036 1.99780 A79 1.85437 0.00008 0.00056 0.00007 0.00063 1.85500 A80 1.91167 0.00001 0.00012 0.00006 0.00018 1.91185 A81 1.86401 0.00001 0.00000 0.00005 0.00004 1.86405 A82 1.95533 0.00001 -0.00029 0.00013 -0.00015 1.95518 A83 1.90096 0.00000 0.00018 -0.00016 0.00002 1.90098 A84 1.89186 0.00001 0.00018 -0.00002 0.00016 1.89202 A85 1.94731 0.00000 -0.00005 0.00005 0.00000 1.94731 A86 1.90119 -0.00002 0.00003 -0.00013 -0.00010 1.90109 A87 1.86419 0.00000 -0.00004 0.00013 0.00009 1.86428 A88 1.91170 -0.00002 0.00004 -0.00004 0.00000 1.91170 A89 1.92305 -0.00001 -0.00014 0.00005 -0.00009 1.92296 A90 1.91194 0.00000 -0.00005 0.00005 0.00000 1.91195 A91 1.93448 0.00002 0.00001 0.00013 0.00014 1.93462 A92 1.90716 0.00001 0.00007 -0.00008 -0.00001 1.90715 A93 1.87507 0.00000 0.00007 -0.00012 -0.00004 1.87502 A94 2.02602 -0.00002 -0.00006 0.00024 0.00018 2.02620 A95 1.89191 0.00001 0.00002 0.00008 0.00010 1.89201 A96 1.86576 0.00002 0.00010 -0.00013 -0.00003 1.86573 A97 1.93644 0.00001 -0.00007 0.00009 0.00002 1.93646 A98 1.88511 -0.00001 0.00001 -0.00021 -0.00019 1.88492 A99 1.84930 -0.00001 0.00001 -0.00011 -0.00010 1.84921 A100 1.71839 0.00002 -0.00006 -0.00018 -0.00025 1.71814 A101 1.69350 -0.00002 -0.00008 0.00047 0.00039 1.69389 A102 1.86541 0.00000 0.00001 -0.00027 -0.00026 1.86515 A103 1.92789 0.00000 -0.00032 0.00041 0.00010 1.92798 A104 1.87162 0.00000 0.00010 -0.00012 -0.00002 1.87160 A105 1.94152 0.00000 0.00002 0.00010 0.00012 1.94164 A106 1.95152 0.00000 0.00003 0.00000 0.00003 1.95155 A107 1.90448 0.00000 0.00015 -0.00012 0.00004 1.90452 A108 1.88422 -0.00002 0.00004 -0.00003 0.00001 1.88423 A109 1.93231 0.00000 -0.00011 0.00012 0.00001 1.93233 A110 1.86466 0.00001 0.00005 -0.00012 -0.00007 1.86459 A111 1.93392 0.00002 0.00002 0.00004 0.00006 1.93398 A112 1.94894 -0.00001 0.00001 -0.00007 -0.00006 1.94888 A113 1.89883 0.00000 -0.00002 0.00006 0.00004 1.89886 D1 0.10960 0.00002 0.00062 -0.00013 0.00049 0.11009 D2 -2.01520 0.00000 0.00020 0.00012 0.00032 -2.01488 D3 2.17402 0.00000 0.00018 0.00019 0.00037 2.17439 D4 -1.95839 0.00001 0.00041 -0.00005 0.00036 -1.95803 D5 2.19999 -0.00001 -0.00001 0.00020 0.00019 2.20018 D6 0.10603 -0.00001 -0.00004 0.00027 0.00023 0.10626 D7 2.21728 0.00001 0.00030 0.00012 0.00042 2.21770 D8 0.09248 -0.00001 -0.00012 0.00036 0.00025 0.09272 D9 -2.00148 -0.00001 -0.00014 0.00044 0.00029 -2.00119 D10 -0.62329 0.00000 -0.00019 0.00011 -0.00007 -0.62336 D11 1.50906 0.00001 -0.00022 0.00014 -0.00007 1.50899 D12 -2.68642 -0.00001 -0.00002 -0.00007 -0.00009 -2.68650 D13 1.46244 0.00001 0.00003 -0.00008 -0.00005 1.46239 D14 -2.68840 0.00001 0.00000 -0.00005 -0.00005 -2.68845 D15 -0.60069 -0.00001 0.00019 -0.00026 -0.00006 -0.60075 D16 -2.72766 0.00001 0.00010 -0.00010 0.00000 -2.72766 D17 -0.59531 0.00001 0.00007 -0.00007 0.00000 -0.59531 D18 1.49240 -0.00001 0.00027 -0.00028 -0.00001 1.49238 D19 0.46672 -0.00004 -0.00086 0.00006 -0.00080 0.46592 D20 -2.38209 0.00001 -0.00008 -0.00038 -0.00046 -2.38255 D21 2.58426 -0.00005 -0.00052 -0.00029 -0.00081 2.58345 D22 -0.26456 0.00001 0.00026 -0.00073 -0.00047 -0.26503 D23 -1.61484 -0.00003 -0.00064 -0.00007 -0.00071 -1.61555 D24 1.81953 0.00002 0.00015 -0.00051 -0.00037 1.81917 D25 0.87470 -0.00003 -0.00035 -0.00007 -0.00042 0.87428 D26 -1.16029 -0.00003 -0.00059 -0.00008 -0.00068 -1.16097 D27 3.02245 -0.00007 -0.00047 -0.00026 -0.00072 3.02172 D28 -1.23171 -0.00003 -0.00042 -0.00006 -0.00048 -1.23219 D29 3.01648 -0.00003 -0.00066 -0.00007 -0.00073 3.01574 D30 0.91603 -0.00006 -0.00054 -0.00025 -0.00078 0.91525 D31 2.96133 -0.00001 -0.00042 0.00008 -0.00035 2.96099 D32 0.92634 -0.00001 -0.00067 0.00007 -0.00060 0.92574 D33 -1.17410 -0.00005 -0.00054 -0.00011 -0.00065 -1.17476 D34 -0.68055 -0.00003 0.00035 -0.00070 -0.00035 -0.68090 D35 1.33588 -0.00001 0.00038 -0.00052 -0.00015 1.33573 D36 -2.93165 0.00000 0.00026 -0.00032 -0.00005 -2.93171 D37 1.33279 -0.00003 0.00042 -0.00063 -0.00020 1.33258 D38 -2.93396 -0.00001 0.00045 -0.00046 -0.00001 -2.93397 D39 -0.91831 -0.00001 0.00034 -0.00025 0.00009 -0.91823 D40 -2.82462 -0.00003 0.00026 -0.00062 -0.00036 -2.82498 D41 -0.80819 -0.00001 0.00029 -0.00045 -0.00016 -0.80835 D42 1.20746 -0.00001 0.00017 -0.00024 -0.00007 1.20739 D43 -0.82688 0.00003 0.00075 0.00001 0.00076 -0.82612 D44 1.18154 0.00004 0.00091 0.00008 0.00099 1.18252 D45 -2.94246 0.00007 0.00095 0.00025 0.00120 -2.94126 D46 2.03327 0.00002 0.00004 0.00046 0.00050 2.03377 D47 -2.24150 0.00003 0.00020 0.00053 0.00073 -2.24077 D48 -0.08232 0.00006 0.00024 0.00070 0.00094 -0.08137 D49 3.11366 -0.00002 -0.00083 0.00064 -0.00019 3.11347 D50 0.10152 0.00001 -0.00041 0.00109 0.00069 0.10220 D51 0.31248 0.00001 -0.00001 0.00012 0.00011 0.31258 D52 -2.69967 0.00004 0.00041 0.00058 0.00098 -2.69869 D53 1.05088 0.00001 -0.00011 -0.00029 -0.00040 1.05048 D54 -1.06444 0.00001 -0.00020 -0.00019 -0.00039 -1.06483 D55 -3.13527 0.00002 -0.00009 -0.00027 -0.00036 -3.13563 D56 -0.79597 -0.00001 -0.00038 -0.00033 -0.00072 -0.79668 D57 -2.91128 -0.00002 -0.00047 -0.00024 -0.00071 -2.91200 D58 1.30107 -0.00001 -0.00036 -0.00032 -0.00068 1.30040 D59 -3.05178 0.00000 -0.00035 -0.00034 -0.00069 -3.05247 D60 1.11609 -0.00001 -0.00044 -0.00024 -0.00069 1.11540 D61 -0.95474 0.00000 -0.00033 -0.00032 -0.00065 -0.95539 D62 -0.94974 0.00000 0.00011 0.00024 0.00035 -0.94939 D63 -3.06330 0.00001 0.00015 0.00031 0.00047 -3.06283 D64 1.15189 0.00001 0.00017 0.00023 0.00040 1.15229 D65 0.98503 -0.00002 0.00009 0.00007 0.00015 0.98518 D66 -1.12853 0.00000 0.00013 0.00014 0.00027 -1.12826 D67 3.08666 -0.00001 0.00014 0.00006 0.00020 3.08686 D68 -3.08796 -0.00001 0.00021 0.00014 0.00034 -3.08762 D69 1.08166 0.00001 0.00025 0.00021 0.00046 1.08212 D70 -0.98633 0.00000 0.00026 0.00013 0.00039 -0.98594 D71 -2.11207 0.00000 -0.00013 -0.00008 -0.00022 -2.11229 D72 1.16901 -0.00003 0.00002 -0.00026 -0.00024 1.16878 D73 2.13210 -0.00001 -0.00012 -0.00031 -0.00042 2.13168 D74 -0.87000 -0.00004 0.00004 -0.00048 -0.00044 -0.87045 D75 0.12349 -0.00001 -0.00013 -0.00038 -0.00051 0.12298 D76 -2.87861 -0.00004 0.00002 -0.00056 -0.00053 -2.87915 D77 1.67705 -0.00003 -0.00044 0.00032 -0.00012 1.67693 D78 -2.48377 -0.00004 -0.00089 0.00068 -0.00021 -2.48398 D79 -0.44054 -0.00002 -0.00089 0.00069 -0.00021 -0.44075 D80 -1.33711 0.00000 -0.00004 0.00079 0.00075 -1.33636 D81 0.78525 -0.00001 -0.00049 0.00115 0.00066 0.78591 D82 2.82848 0.00001 -0.00049 0.00116 0.00067 2.82915 D83 2.30783 -0.00002 -0.00077 0.00064 -0.00013 2.30770 D84 0.12504 -0.00002 -0.00054 0.00071 0.00017 0.12521 D85 -1.86265 -0.00003 -0.00070 0.00086 0.00015 -1.86249 D86 -0.97245 0.00000 -0.00093 0.00082 -0.00011 -0.97256 D87 3.12795 0.00001 -0.00071 0.00089 0.00018 3.12813 D88 1.14026 -0.00001 -0.00087 0.00104 0.00017 1.14043 D89 -0.90596 0.00006 0.00033 0.00094 0.00128 -0.90468 D90 -2.92729 0.00002 0.00032 0.00069 0.00101 -2.92628 D91 1.42681 0.00001 0.00016 0.00090 0.00106 1.42787 D92 1.32598 0.00002 -0.00007 0.00100 0.00093 1.32691 D93 -0.69535 -0.00002 -0.00008 0.00075 0.00066 -0.69469 D94 -2.62444 -0.00004 -0.00024 0.00096 0.00071 -2.62373 D95 -2.96286 0.00005 0.00016 0.00080 0.00096 -2.96190 D96 1.29899 0.00001 0.00015 0.00055 0.00069 1.29968 D97 -0.63010 -0.00001 -0.00001 0.00076 0.00074 -0.62935 D98 1.06644 -0.00003 -0.00236 -0.00025 -0.00261 1.06383 D99 -1.06208 -0.00002 -0.00216 -0.00039 -0.00254 -1.06463 D100 -3.11949 -0.00002 -0.00231 -0.00028 -0.00258 -3.12207 D101 -1.14563 -0.00002 -0.00223 -0.00017 -0.00240 -1.14803 D102 3.00902 -0.00001 -0.00203 -0.00030 -0.00233 3.00669 D103 0.95162 -0.00001 -0.00218 -0.00019 -0.00237 0.94925 D104 3.06762 -0.00002 -0.00227 -0.00024 -0.00251 3.06510 D105 0.93909 -0.00001 -0.00207 -0.00037 -0.00244 0.93665 D106 -1.11832 -0.00001 -0.00222 -0.00026 -0.00248 -1.12080 D107 -1.36817 -0.00002 -0.00051 -0.00079 -0.00130 -1.36948 D108 0.82425 -0.00002 -0.00064 -0.00043 -0.00106 0.82319 D109 2.81079 -0.00001 -0.00056 -0.00058 -0.00114 2.80965 D110 0.75979 -0.00001 -0.00032 -0.00077 -0.00109 0.75869 D111 2.95221 -0.00001 -0.00045 -0.00040 -0.00085 2.95136 D112 -1.34443 0.00000 -0.00038 -0.00056 -0.00093 -1.34537 D113 2.80736 0.00001 -0.00025 -0.00089 -0.00114 2.80622 D114 -1.28340 0.00002 -0.00038 -0.00052 -0.00090 -1.28430 D115 0.70314 0.00002 -0.00031 -0.00068 -0.00098 0.70216 D116 -0.25519 -0.00005 0.00000 -0.00137 -0.00138 -0.25657 D117 -2.40991 -0.00003 0.00062 -0.00196 -0.00134 -2.41125 D118 1.87880 -0.00001 0.00075 -0.00191 -0.00116 1.87764 D119 1.71906 0.00000 0.00033 -0.00128 -0.00095 1.71812 D120 -0.43566 0.00002 0.00095 -0.00186 -0.00091 -0.43656 D121 -2.43013 0.00004 0.00109 -0.00182 -0.00073 -2.43086 D122 -2.63759 -0.00006 -0.00003 -0.00141 -0.00145 -2.63903 D123 1.49088 -0.00003 0.00059 -0.00199 -0.00141 1.48947 D124 -0.50360 -0.00002 0.00072 -0.00195 -0.00123 -0.50483 D125 0.74283 0.00000 0.00045 -0.00039 0.00006 0.74289 D126 2.77175 0.00006 0.00078 -0.00022 0.00056 2.77232 D127 -1.44236 -0.00001 0.00037 -0.00027 0.00010 -1.44226 D128 3.12293 0.00003 0.00067 -0.00037 0.00030 3.12324 D129 -1.13133 0.00008 0.00100 -0.00019 0.00081 -1.13052 D130 0.93774 0.00002 0.00059 -0.00024 0.00035 0.93809 D131 -1.18314 -0.00002 0.00015 -0.00024 -0.00009 -1.18323 D132 0.84578 0.00003 0.00048 -0.00006 0.00042 0.84620 D133 2.91485 -0.00003 0.00008 -0.00012 -0.00004 2.91481 D134 -0.95634 -0.00001 -0.00055 -0.00004 -0.00059 -0.95692 D135 -3.11908 -0.00001 -0.00042 -0.00007 -0.00049 -3.11958 D136 1.14199 -0.00002 -0.00057 -0.00013 -0.00070 1.14129 D137 -2.99982 0.00004 -0.00021 -0.00023 -0.00045 -3.00027 D138 1.12061 0.00004 -0.00009 -0.00027 -0.00036 1.12026 D139 -0.90150 0.00003 -0.00023 -0.00033 -0.00056 -0.90206 D140 1.27603 -0.00002 -0.00056 -0.00036 -0.00092 1.27511 D141 -0.88672 -0.00002 -0.00044 -0.00039 -0.00083 -0.88755 D142 -2.90883 -0.00003 -0.00058 -0.00046 -0.00104 -2.90987 D143 2.00150 -0.00004 0.00058 -0.00516 -0.00459 1.99691 D144 -2.19138 -0.00003 0.00055 -0.00502 -0.00447 -2.19585 D145 -0.15188 0.00003 0.00095 -0.00488 -0.00393 -0.15582 D146 -2.34962 0.00008 -0.00023 0.00463 0.00440 -2.34522 D147 1.72872 0.00007 -0.00022 0.00476 0.00453 1.73325 D148 -0.27244 -0.00004 -0.00093 0.00461 0.00368 -0.26876 D149 1.07552 0.00000 0.00032 -0.00009 0.00023 1.07575 D150 -1.05687 -0.00001 0.00037 -0.00026 0.00012 -1.05675 D151 -3.11607 0.00000 0.00040 -0.00018 0.00022 -3.11585 D152 -3.07109 0.00000 0.00032 -0.00017 0.00015 -3.07094 D153 1.07972 -0.00001 0.00037 -0.00034 0.00003 1.07975 D154 -0.97949 0.00000 0.00040 -0.00026 0.00014 -0.97935 D155 -1.01737 -0.00001 0.00026 -0.00006 0.00020 -1.01717 D156 3.13344 -0.00001 0.00031 -0.00023 0.00008 3.13352 D157 1.07423 0.00000 0.00034 -0.00015 0.00019 1.07442 D158 -0.99007 0.00000 0.00005 0.00055 0.00059 -0.98947 D159 3.12346 0.00000 0.00013 0.00017 0.00030 3.12376 D160 1.10373 0.00001 0.00015 0.00038 0.00052 1.10425 D161 1.13547 -0.00001 -0.00010 0.00067 0.00057 1.13604 D162 -1.03419 -0.00001 -0.00001 0.00029 0.00028 -1.03391 D163 -3.05392 0.00000 0.00000 0.00050 0.00050 -3.05343 D164 -3.08459 0.00001 0.00004 0.00055 0.00059 -3.08400 D165 1.02893 0.00000 0.00013 0.00018 0.00030 1.02924 D166 -0.99080 0.00001 0.00014 0.00038 0.00052 -0.99028 D167 0.63676 0.00000 -0.00066 0.00346 0.00281 0.63956 D168 -1.47774 0.00000 -0.00050 0.00327 0.00277 -1.47497 D169 2.73199 0.00000 -0.00057 0.00325 0.00269 2.73468 D170 0.72510 0.00002 0.00067 -0.00287 -0.00221 0.72290 D171 -1.39459 0.00001 0.00068 -0.00298 -0.00230 -1.39689 D172 2.82362 0.00000 0.00073 -0.00304 -0.00231 2.82131 D173 -0.90313 -0.00001 -0.00004 -0.00032 -0.00037 -0.90350 D174 1.21556 -0.00001 -0.00014 -0.00017 -0.00031 1.21526 D175 -2.94786 0.00000 -0.00014 -0.00012 -0.00026 -2.94812 D176 1.20269 -0.00001 -0.00042 0.00007 -0.00035 1.20234 D177 -2.96180 -0.00001 -0.00051 0.00022 -0.00029 -2.96209 D178 -0.84204 0.00000 -0.00051 0.00027 -0.00024 -0.84228 D179 -2.94628 -0.00001 -0.00018 -0.00002 -0.00020 -2.94648 D180 -0.82759 0.00000 -0.00028 0.00014 -0.00014 -0.82773 D181 1.29217 0.00000 -0.00028 0.00019 -0.00009 1.29208 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.016033 0.001800 NO RMS Displacement 0.002591 0.001200 NO Predicted change in Energy=-1.657115D-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 2.700928 -1.043954 1.811598 2 6 0 1.796544 -1.798437 0.788406 3 6 0 3.336736 0.092216 0.972995 4 6 0 2.121368 -1.136919 -0.544409 5 6 0 3.542440 -0.594625 -0.426099 6 6 0 4.599452 -1.723583 -0.327384 7 6 0 4.015725 0.352752 -1.533304 8 6 0 2.416617 1.362047 0.926372 9 6 0 1.253275 -0.764790 -1.495682 10 1 0 1.650056 -0.278153 -2.382615 11 6 0 0.898297 1.125168 0.805381 12 6 0 0.020063 1.660056 -0.346754 13 6 0 -0.930530 0.539731 -0.951522 14 6 0 -0.242300 -0.815659 -1.383948 15 6 0 0.811230 2.324848 -1.493680 16 1 0 -1.290270 1.018571 -1.870239 17 6 0 -2.270841 0.250361 -0.178821 18 6 0 -2.955165 1.551143 0.280426 19 6 0 -2.021342 2.425922 1.114982 20 6 0 -0.817768 2.833494 0.273700 21 8 0 0.322996 0.599240 1.752052 22 1 0 3.480783 -1.694688 2.214626 23 1 0 2.123276 -0.656870 2.650225 24 1 0 0.740959 -1.724073 1.045998 25 1 0 2.045464 -2.865825 0.746387 26 1 0 4.300879 0.418364 1.381352 27 1 0 4.328886 -2.515785 0.372363 28 1 0 5.565778 -1.313810 -0.012486 29 1 0 4.735324 -2.187108 -1.309850 30 1 0 3.376320 1.224327 -1.662750 31 1 0 4.061891 -0.169452 -2.494946 32 1 0 5.024432 0.714036 -1.306050 33 1 0 2.529534 1.859176 1.896535 34 1 0 2.779207 2.055485 0.168365 35 1 0 -0.689273 -1.114115 -2.336738 36 1 0 -0.525138 -1.576618 -0.655867 37 1 0 -3.866153 1.297706 0.829495 38 1 0 -3.267434 2.112947 -0.611920 39 1 0 -1.704473 1.889380 2.012906 40 1 0 -2.555957 3.325670 1.441524 41 1 0 -0.139526 3.478507 0.845933 42 1 0 -1.180101 3.443957 -0.563133 43 1 0 1.508002 1.654540 -1.986199 44 1 0 1.371730 3.190557 -1.126661 45 1 0 0.113420 2.690784 -2.253123 46 16 0 -3.464490 -0.577304 -1.393223 47 16 0 -2.089498 -0.916198 1.285788 48 6 0 -3.577632 -2.214863 -0.584766 49 6 0 -3.545058 -1.969187 0.916539 50 1 0 -2.749060 -2.854564 -0.899560 51 1 0 -4.521358 -2.668598 -0.902162 52 1 0 -4.467259 -1.485625 1.251240 53 1 0 -3.412324 -2.900930 1.475708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4181719 0.1782561 0.1624688 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 2573.3751813247 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 = 2573.2929962377 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= 1.46D-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 0.000467 -0.000052 -0.000149 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= 25684428. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2922 640. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1762 1634. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88532261 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 0.000001424 -0.000017005 0.000004324 2 6 -0.000005834 0.000018396 0.000015389 3 6 0.000001608 -0.000003789 0.000004183 4 6 -0.000009567 -0.000019765 0.000000080 5 6 -0.000012115 0.000012075 -0.000005396 6 6 0.000007904 -0.000010011 0.000006174 7 6 0.000021184 -0.000001960 0.000006993 8 6 -0.000011271 -0.000000381 0.000018268 9 6 0.000002444 -0.000025517 0.000015178 10 1 0.000027498 0.000010618 0.000011235 11 6 0.000064742 0.000037756 -0.000012011 12 6 -0.000011369 -0.000010150 -0.000004849 13 6 -0.000016396 0.000032199 0.000030313 14 6 0.000021114 0.000015170 -0.000007125 15 6 0.000011619 -0.000000870 -0.000006575 16 1 -0.000006894 -0.000006871 0.000002646 17 6 0.000002137 -0.000149409 0.000065898 18 6 -0.000003426 0.000019597 -0.000020885 19 6 -0.000037630 -0.000005150 0.000002425 20 6 0.000005748 0.000006786 0.000006606 21 8 -0.000009943 -0.000009778 -0.000051392 22 1 -0.000011638 0.000005136 0.000012879 23 1 -0.000007506 -0.000004590 0.000009038 24 1 0.000007606 -0.000006030 -0.000006828 25 1 0.000015142 -0.000009623 0.000015229 26 1 -0.000008186 0.000000566 0.000006305 27 1 0.000002693 -0.000007714 0.000018070 28 1 0.000004699 -0.000006681 0.000010815 29 1 0.000010524 -0.000006818 0.000010712 30 1 -0.000005077 -0.000002218 0.000003390 31 1 0.000007887 -0.000003585 0.000008811 32 1 0.000005597 -0.000005049 0.000002902 33 1 -0.000003540 -0.000004991 0.000003704 34 1 0.000003015 0.000008744 -0.000004620 35 1 0.000007271 -0.000001606 0.000006834 36 1 0.000001076 0.000014279 0.000001743 37 1 -0.000012820 0.000005600 -0.000009351 38 1 0.000001141 0.000007545 -0.000003258 39 1 -0.000014502 0.000006947 -0.000015955 40 1 -0.000006178 0.000000654 -0.000010133 41 1 -0.000013481 0.000005645 -0.000009716 42 1 0.000007549 0.000006309 -0.000011996 43 1 -0.000002597 -0.000004379 -0.000008055 44 1 0.000006261 0.000003810 -0.000004926 45 1 0.000006383 -0.000000960 -0.000008208 46 16 0.000000310 0.000090700 -0.000046683 47 16 -0.000036337 0.000030583 -0.000045582 48 6 0.000030199 -0.000006164 0.000019684 49 6 -0.000009323 0.000004859 -0.000032259 50 1 0.000002536 -0.000009688 -0.000002471 51 1 -0.000008385 -0.000001286 -0.000001125 52 1 -0.000011355 0.000002789 0.000004301 53 1 -0.000011937 -0.000004727 0.000005272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149409 RMS 0.000020743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076535 RMS 0.000011311 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 2 4 5 3 6 7 8 9 10 11 12 DE= -6.91D-07 DEPred=-1.66D-06 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.63D-02 DXMaxT set to 1.06D-01 ITU= 0 1 0 1 0 -1 0 -1 -1 0 1 0 Eigenvalues --- 0.00231 0.00250 0.00280 0.00310 0.00412 Eigenvalues --- 0.00452 0.00656 0.00737 0.00812 0.00895 Eigenvalues --- 0.01133 0.01360 0.01596 0.01712 0.02072 Eigenvalues --- 0.02285 0.02414 0.02914 0.02971 0.03254 Eigenvalues --- 0.03685 0.03797 0.03989 0.04155 0.04235 Eigenvalues --- 0.04330 0.04372 0.04504 0.04637 0.04753 Eigenvalues --- 0.04830 0.04862 0.04957 0.05062 0.05148 Eigenvalues --- 0.05182 0.05207 0.05255 0.05463 0.05548 Eigenvalues --- 0.05592 0.05605 0.05681 0.05727 0.05801 Eigenvalues --- 0.05815 0.05912 0.06331 0.06414 0.06577 Eigenvalues --- 0.06883 0.06944 0.07701 0.07817 0.07924 Eigenvalues --- 0.07999 0.08168 0.08230 0.08478 0.08879 Eigenvalues --- 0.08903 0.09219 0.09440 0.09529 0.09890 Eigenvalues --- 0.09999 0.10241 0.10384 0.10663 0.10900 Eigenvalues --- 0.10957 0.11280 0.11318 0.12024 0.12565 Eigenvalues --- 0.13590 0.14332 0.15660 0.15867 0.15925 Eigenvalues --- 0.15989 0.15998 0.15999 0.16000 0.16020 Eigenvalues --- 0.16053 0.16185 0.16489 0.16561 0.17343 Eigenvalues --- 0.18269 0.19278 0.20119 0.20608 0.20916 Eigenvalues --- 0.21304 0.22009 0.22366 0.24114 0.24300 Eigenvalues --- 0.25211 0.25285 0.25618 0.25672 0.25842 Eigenvalues --- 0.26485 0.26948 0.27197 0.27619 0.27742 Eigenvalues --- 0.28005 0.28563 0.28756 0.28869 0.29322 Eigenvalues --- 0.29440 0.30000 0.30339 0.31576 0.32379 Eigenvalues --- 0.33260 0.33579 0.33715 0.33753 0.33781 Eigenvalues --- 0.33819 0.33832 0.33964 0.33965 0.34017 Eigenvalues --- 0.34033 0.34052 0.34068 0.34079 0.34104 Eigenvalues --- 0.34111 0.34131 0.34161 0.34200 0.34244 Eigenvalues --- 0.34341 0.34356 0.34423 0.34449 0.34542 Eigenvalues --- 0.34718 0.35050 0.35214 0.35548 0.36269 Eigenvalues --- 0.43596 0.54230 0.88028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.16301772D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80217 0.14306 0.03416 0.01446 0.00615 Iteration 1 RMS(Cart)= 0.00055635 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94826 0.00000 0.00000 -0.00003 -0.00003 2.94823 R2 2.92657 -0.00001 -0.00001 -0.00003 -0.00004 2.92653 R3 2.06496 0.00001 0.00000 0.00004 0.00004 2.06500 R4 2.05868 0.00000 -0.00001 0.00000 0.00000 2.05868 R5 2.87804 0.00000 -0.00002 0.00001 0.00000 2.87804 R6 2.05810 0.00002 0.00002 0.00002 0.00003 2.05814 R7 2.07272 -0.00002 0.00000 -0.00005 -0.00005 2.07267 R8 2.97086 0.00000 0.00001 -0.00005 -0.00003 2.97082 R9 2.96468 0.00001 0.00000 0.00002 0.00003 2.96471 R10 2.07242 0.00000 0.00001 0.00000 0.00001 2.07242 R11 2.88301 0.00000 -0.00001 0.00001 0.00000 2.88301 R12 2.53321 0.00000 -0.00001 0.00000 -0.00002 2.53319 R13 2.92851 -0.00001 0.00000 -0.00003 -0.00003 2.92847 R14 2.89531 0.00001 0.00000 0.00001 0.00001 2.89532 R15 2.06182 -0.00001 0.00000 0.00000 0.00000 2.06182 R16 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R17 2.06885 0.00000 0.00000 -0.00001 -0.00001 2.06884 R18 2.05732 -0.00001 0.00000 -0.00002 -0.00002 2.05729 R19 2.06973 0.00000 0.00001 0.00000 0.00000 2.06974 R20 2.06980 0.00000 -0.00001 0.00000 0.00000 2.06980 R21 2.91290 0.00002 0.00004 0.00004 0.00008 2.91298 R22 2.07104 -0.00001 0.00000 -0.00001 -0.00001 2.07103 R23 2.05876 0.00000 -0.00002 0.00003 0.00001 2.05878 R24 2.05355 0.00001 0.00001 0.00001 0.00002 2.05357 R25 2.83573 -0.00001 -0.00003 0.00001 -0.00001 2.83572 R26 2.91828 0.00000 0.00004 -0.00001 0.00003 2.91830 R27 2.31733 0.00005 -0.00001 0.00006 0.00005 2.31738 R28 3.00253 0.00000 0.00001 0.00005 0.00006 3.00259 R29 2.91737 0.00000 -0.00003 0.00002 0.00000 2.91736 R30 2.96626 -0.00003 -0.00007 0.00002 -0.00005 2.96621 R31 2.98656 -0.00004 0.00000 -0.00019 -0.00019 2.98638 R32 2.07245 0.00000 0.00000 0.00001 0.00001 2.07246 R33 2.97428 0.00005 0.00004 0.00003 0.00007 2.97435 R34 2.06722 0.00000 -0.00001 0.00002 0.00002 2.06723 R35 2.06072 0.00000 0.00001 0.00000 0.00001 2.06073 R36 2.05049 0.00001 0.00000 0.00001 0.00001 2.05050 R37 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 R38 2.06802 0.00000 0.00000 0.00001 0.00001 2.06803 R39 2.90996 -0.00001 -0.00003 0.00002 -0.00001 2.90995 R40 3.57783 -0.00008 0.00018 -0.00060 -0.00042 3.57740 R41 3.55491 0.00007 -0.00011 0.00038 0.00026 3.55517 R42 2.88686 -0.00002 0.00000 -0.00008 -0.00008 2.88678 R43 2.06630 0.00000 0.00001 -0.00001 0.00000 2.06630 R44 2.07820 0.00000 0.00000 0.00001 0.00001 2.07821 R45 2.87987 -0.00001 0.00000 -0.00001 -0.00001 2.87986 R46 2.06538 0.00001 0.00000 0.00003 0.00003 2.06541 R47 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R48 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 R49 2.07375 0.00000 0.00001 0.00000 0.00000 2.07375 R50 3.45773 -0.00002 0.00004 -0.00013 -0.00009 3.45765 R51 3.46588 0.00001 -0.00005 0.00008 0.00003 3.46590 R52 2.87545 0.00001 0.00000 0.00004 0.00004 2.87549 R53 2.06564 -0.00001 -0.00001 -0.00001 -0.00001 2.06563 R54 2.06770 0.00000 0.00000 0.00001 0.00001 2.06772 R55 2.06691 -0.00001 0.00000 -0.00002 -0.00001 2.06690 R56 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A1 1.81073 0.00000 -0.00001 0.00000 -0.00001 1.81073 A2 1.94722 0.00000 0.00003 0.00000 0.00003 1.94726 A3 1.94907 0.00000 -0.00001 0.00000 -0.00001 1.94906 A4 1.92156 0.00000 0.00000 0.00000 -0.00001 1.92155 A5 1.95397 0.00000 -0.00002 0.00000 -0.00002 1.95395 A6 1.88188 0.00000 0.00000 0.00000 0.00001 1.88189 A7 1.81342 0.00001 0.00001 0.00002 0.00003 1.81345 A8 1.95379 0.00000 0.00004 -0.00010 -0.00006 1.95373 A9 1.94355 0.00000 0.00000 0.00007 0.00007 1.94362 A10 1.96497 0.00000 -0.00001 0.00000 0.00000 1.96496 A11 1.91853 -0.00001 -0.00003 -0.00002 -0.00004 1.91848 A12 1.87074 0.00000 -0.00001 0.00002 0.00001 1.87076 A13 1.78759 0.00000 -0.00002 0.00000 -0.00002 1.78757 A14 1.94886 -0.00001 -0.00002 0.00003 0.00001 1.94887 A15 1.95788 0.00000 0.00000 -0.00002 -0.00003 1.95785 A16 1.98659 0.00001 0.00000 0.00008 0.00008 1.98667 A17 1.92440 -0.00001 0.00001 -0.00006 -0.00005 1.92434 A18 1.86081 0.00000 0.00003 -0.00002 0.00001 1.86083 A19 1.86000 -0.00001 -0.00001 0.00001 0.00000 1.86001 A20 2.21865 0.00000 -0.00002 -0.00008 -0.00010 2.21855 A21 2.16465 0.00001 0.00002 0.00003 0.00005 2.16470 A22 1.67341 0.00000 -0.00001 0.00005 0.00004 1.67345 A23 1.92926 0.00000 -0.00002 0.00004 0.00003 1.92929 A24 1.99698 0.00000 0.00005 -0.00008 -0.00002 1.99696 A25 1.96202 0.00000 0.00000 -0.00002 -0.00002 1.96200 A26 2.03923 0.00000 0.00001 -0.00001 0.00000 2.03923 A27 1.86063 -0.00001 -0.00003 0.00001 -0.00002 1.86061 A28 1.98303 0.00000 0.00001 0.00001 0.00002 1.98305 A29 1.92555 0.00000 0.00001 0.00000 0.00001 1.92556 A30 1.91339 -0.00001 -0.00002 -0.00002 -0.00004 1.91335 A31 1.88167 0.00000 0.00000 0.00001 0.00001 1.88168 A32 1.87434 0.00000 0.00000 0.00000 0.00000 1.87433 A33 1.88258 0.00000 0.00000 0.00000 0.00000 1.88258 A34 1.98180 0.00000 0.00003 -0.00002 0.00001 1.98181 A35 1.93125 0.00000 0.00001 -0.00001 -0.00001 1.93125 A36 1.91613 0.00000 -0.00003 0.00002 -0.00001 1.91612 A37 1.87765 0.00000 -0.00001 0.00000 0.00000 1.87765 A38 1.87705 0.00000 0.00000 0.00003 0.00003 1.87708 A39 1.87614 0.00000 0.00000 -0.00002 -0.00002 1.87612 A40 2.04389 -0.00001 0.00001 0.00011 0.00012 2.04401 A41 1.85502 0.00001 -0.00004 0.00002 -0.00002 1.85500 A42 1.91843 -0.00001 0.00002 -0.00003 -0.00001 1.91841 A43 1.81386 -0.00001 -0.00001 -0.00004 -0.00005 1.81381 A44 1.95091 0.00001 0.00003 -0.00002 0.00001 1.95092 A45 1.86806 0.00000 -0.00002 -0.00005 -0.00006 1.86799 A46 2.05675 0.00001 0.00002 0.00004 0.00006 2.05681 A47 2.19341 -0.00002 0.00004 -0.00030 -0.00027 2.19314 A48 2.02623 0.00002 -0.00004 0.00021 0.00017 2.02640 A49 2.17184 0.00000 0.00003 -0.00007 -0.00005 2.17179 A50 2.05717 0.00002 -0.00002 0.00013 0.00012 2.05728 A51 2.04620 -0.00002 -0.00001 0.00001 0.00000 2.04620 A52 1.96058 0.00001 0.00003 0.00017 0.00021 1.96079 A53 1.99541 0.00001 -0.00001 0.00007 0.00006 1.99548 A54 1.84168 -0.00002 -0.00003 -0.00024 -0.00027 1.84141 A55 1.90441 -0.00002 0.00001 -0.00014 -0.00013 1.90428 A56 1.93717 0.00001 -0.00003 0.00008 0.00006 1.93722 A57 1.81861 0.00001 0.00002 0.00004 0.00007 1.81867 A58 2.03568 -0.00001 -0.00005 0.00013 0.00009 2.03577 A59 1.77955 0.00000 -0.00001 0.00002 0.00001 1.77956 A60 2.04009 -0.00001 0.00001 0.00004 0.00005 2.04013 A61 1.86302 -0.00001 -0.00003 -0.00014 -0.00016 1.86286 A62 1.92569 0.00002 0.00004 -0.00004 0.00000 1.92569 A63 1.78463 0.00000 0.00004 -0.00007 -0.00003 1.78459 A64 2.01011 0.00001 0.00002 -0.00003 -0.00001 2.01010 A65 1.93010 -0.00001 -0.00005 0.00009 0.00004 1.93014 A66 1.90908 0.00000 0.00002 -0.00005 -0.00003 1.90905 A67 1.86959 0.00000 0.00000 -0.00002 -0.00002 1.86956 A68 1.87845 0.00000 0.00001 -0.00003 -0.00002 1.87843 A69 1.85997 0.00001 0.00001 0.00004 0.00005 1.86002 A70 1.98262 -0.00001 -0.00002 -0.00004 -0.00007 1.98256 A71 1.93250 0.00001 -0.00001 0.00007 0.00006 1.93255 A72 1.91004 0.00000 0.00001 -0.00003 -0.00002 1.91002 A73 1.88802 0.00001 0.00001 0.00002 0.00003 1.88806 A74 1.87657 0.00000 0.00001 -0.00003 -0.00002 1.87656 A75 1.86995 0.00000 0.00001 0.00001 0.00002 1.86998 A76 1.94932 -0.00001 0.00001 -0.00007 -0.00006 1.94926 A77 1.87796 0.00004 0.00002 0.00032 0.00035 1.87831 A78 1.99780 0.00001 0.00005 -0.00003 0.00002 1.99782 A79 1.85500 -0.00002 -0.00008 -0.00002 -0.00010 1.85490 A80 1.91185 -0.00001 -0.00001 -0.00017 -0.00018 1.91167 A81 1.86405 -0.00001 -0.00001 -0.00002 -0.00003 1.86402 A82 1.95518 0.00000 0.00001 0.00001 0.00002 1.95520 A83 1.90098 -0.00001 0.00002 -0.00009 -0.00007 1.90091 A84 1.89202 0.00000 -0.00001 0.00004 0.00003 1.89205 A85 1.94731 0.00000 -0.00001 0.00002 0.00002 1.94733 A86 1.90109 0.00000 0.00002 -0.00007 -0.00005 1.90104 A87 1.86428 0.00000 -0.00003 0.00008 0.00005 1.86434 A88 1.91170 0.00001 0.00000 -0.00002 -0.00002 1.91168 A89 1.92296 -0.00001 0.00001 -0.00001 0.00000 1.92296 A90 1.91195 -0.00001 -0.00001 -0.00006 -0.00007 1.91188 A91 1.93462 0.00000 -0.00002 0.00013 0.00011 1.93473 A92 1.90715 -0.00001 0.00001 -0.00004 -0.00003 1.90712 A93 1.87502 0.00000 0.00001 0.00000 0.00001 1.87503 A94 2.02620 -0.00001 -0.00004 -0.00010 -0.00015 2.02605 A95 1.89201 0.00000 -0.00002 -0.00005 -0.00007 1.89195 A96 1.86573 0.00001 0.00002 0.00012 0.00014 1.86587 A97 1.93646 0.00001 -0.00001 0.00001 0.00000 1.93645 A98 1.88492 0.00000 0.00005 0.00002 0.00006 1.88498 A99 1.84921 0.00000 0.00002 0.00002 0.00004 1.84924 A100 1.71814 0.00003 0.00005 0.00014 0.00019 1.71833 A101 1.69389 -0.00001 -0.00009 0.00001 -0.00009 1.69380 A102 1.86515 0.00000 0.00006 0.00004 0.00010 1.86525 A103 1.92798 0.00000 -0.00005 0.00004 -0.00001 1.92797 A104 1.87160 0.00001 0.00002 0.00001 0.00002 1.87162 A105 1.94164 0.00001 -0.00003 0.00001 -0.00002 1.94162 A106 1.95155 0.00000 0.00000 -0.00001 -0.00001 1.95154 A107 1.90452 0.00000 0.00000 -0.00008 -0.00008 1.90444 A108 1.88423 -0.00001 0.00000 -0.00007 -0.00006 1.88417 A109 1.93233 0.00000 -0.00001 0.00001 -0.00001 1.93232 A110 1.86459 0.00001 0.00002 0.00004 0.00006 1.86466 A111 1.93398 -0.00001 -0.00001 0.00002 0.00001 1.93399 A112 1.94888 0.00000 0.00001 -0.00005 -0.00004 1.94884 A113 1.89886 0.00000 -0.00001 0.00005 0.00003 1.89890 D1 0.11009 0.00000 0.00004 0.00017 0.00021 0.11030 D2 -2.01488 0.00000 0.00002 0.00021 0.00023 -2.01465 D3 2.17439 0.00000 0.00001 0.00020 0.00021 2.17460 D4 -1.95803 0.00000 0.00003 0.00017 0.00021 -1.95783 D5 2.20018 0.00000 0.00002 0.00021 0.00023 2.20040 D6 0.10626 0.00000 0.00000 0.00020 0.00021 0.10647 D7 2.21770 0.00000 0.00001 0.00017 0.00018 2.21788 D8 0.09272 0.00000 -0.00001 0.00021 0.00020 0.09293 D9 -2.00119 0.00000 -0.00002 0.00020 0.00018 -2.00101 D10 -0.62336 0.00000 -0.00005 -0.00009 -0.00014 -0.62350 D11 1.50899 0.00000 -0.00008 0.00002 -0.00005 1.50894 D12 -2.68650 0.00000 -0.00005 0.00000 -0.00004 -2.68655 D13 1.46239 0.00000 -0.00002 -0.00009 -0.00010 1.46228 D14 -2.68845 0.00000 -0.00004 0.00003 -0.00002 -2.68846 D15 -0.60075 0.00000 -0.00001 0.00000 -0.00001 -0.60076 D16 -2.72766 0.00000 -0.00003 -0.00009 -0.00011 -2.72777 D17 -0.59531 0.00000 -0.00005 0.00002 -0.00003 -0.59534 D18 1.49238 0.00000 -0.00002 0.00000 -0.00002 1.49236 D19 0.46592 0.00000 -0.00001 -0.00021 -0.00022 0.46570 D20 -2.38255 0.00000 0.00002 -0.00010 -0.00007 -2.38263 D21 2.58345 0.00000 0.00004 -0.00032 -0.00028 2.58316 D22 -0.26503 0.00000 0.00007 -0.00021 -0.00013 -0.26516 D23 -1.61555 -0.00001 0.00000 -0.00030 -0.00030 -1.61584 D24 1.81917 -0.00001 0.00004 -0.00018 -0.00015 1.81902 D25 0.87428 0.00000 0.00004 -0.00003 0.00001 0.87430 D26 -1.16097 0.00000 0.00005 -0.00004 0.00001 -1.16096 D27 3.02172 0.00000 0.00007 -0.00004 0.00003 3.02175 D28 -1.23219 0.00001 0.00008 -0.00011 -0.00003 -1.23222 D29 3.01574 0.00000 0.00009 -0.00012 -0.00003 3.01571 D30 0.91525 0.00001 0.00011 -0.00012 -0.00001 0.91524 D31 2.96099 0.00000 0.00003 -0.00009 -0.00006 2.96093 D32 0.92574 0.00000 0.00004 -0.00010 -0.00006 0.92567 D33 -1.17476 0.00000 0.00006 -0.00010 -0.00004 -1.17480 D34 -0.68090 0.00001 0.00010 0.00019 0.00029 -0.68061 D35 1.33573 0.00001 0.00006 0.00022 0.00028 1.33602 D36 -2.93171 0.00000 0.00003 0.00016 0.00019 -2.93152 D37 1.33258 0.00001 0.00006 0.00026 0.00032 1.33290 D38 -2.93397 0.00001 0.00002 0.00029 0.00031 -2.93366 D39 -0.91823 0.00000 -0.00002 0.00023 0.00022 -0.91801 D40 -2.82498 0.00001 0.00009 0.00022 0.00031 -2.82467 D41 -0.80835 0.00000 0.00005 0.00025 0.00030 -0.80805 D42 1.20739 0.00000 0.00002 0.00019 0.00021 1.20760 D43 -0.82612 0.00000 -0.00002 0.00015 0.00013 -0.82599 D44 1.18252 0.00001 -0.00004 0.00022 0.00018 1.18270 D45 -2.94126 0.00000 -0.00008 0.00021 0.00013 -2.94113 D46 2.03377 0.00000 -0.00006 0.00002 -0.00004 2.03373 D47 -2.24077 0.00001 -0.00008 0.00009 0.00000 -2.24076 D48 -0.08137 0.00000 -0.00012 0.00008 -0.00004 -0.08141 D49 3.11347 -0.00002 -0.00007 -0.00047 -0.00054 3.11293 D50 0.10220 -0.00002 -0.00021 0.00002 -0.00019 0.10201 D51 0.31258 -0.00001 -0.00002 -0.00033 -0.00036 0.31223 D52 -2.69869 -0.00001 -0.00017 0.00016 0.00000 -2.69869 D53 1.05048 0.00000 0.00008 -0.00008 0.00000 1.05048 D54 -1.06483 0.00000 0.00006 -0.00011 -0.00004 -1.06488 D55 -3.13563 0.00000 0.00007 -0.00009 -0.00002 -3.13565 D56 -0.79668 0.00000 0.00010 -0.00015 -0.00006 -0.79674 D57 -2.91200 0.00000 0.00008 -0.00018 -0.00010 -2.91209 D58 1.30040 0.00000 0.00009 -0.00017 -0.00008 1.30032 D59 -3.05247 0.00000 0.00011 -0.00014 -0.00003 -3.05250 D60 1.11540 0.00000 0.00010 -0.00016 -0.00007 1.11533 D61 -0.95539 0.00000 0.00010 -0.00015 -0.00005 -0.95544 D62 -0.94939 0.00000 -0.00009 -0.00012 -0.00021 -0.94960 D63 -3.06283 0.00000 -0.00011 -0.00010 -0.00021 -3.06304 D64 1.15229 0.00000 -0.00010 -0.00008 -0.00017 1.15212 D65 0.98518 0.00000 -0.00006 -0.00011 -0.00017 0.98501 D66 -1.12826 0.00000 -0.00007 -0.00010 -0.00017 -1.12843 D67 3.08686 0.00000 -0.00006 -0.00007 -0.00014 3.08673 D68 -3.08762 0.00000 -0.00008 -0.00014 -0.00022 -3.08784 D69 1.08212 0.00000 -0.00010 -0.00012 -0.00022 1.08191 D70 -0.98594 0.00000 -0.00009 -0.00010 -0.00018 -0.98612 D71 -2.11229 0.00002 -0.00004 0.00055 0.00052 -2.11177 D72 1.16878 0.00001 -0.00003 -0.00009 -0.00012 1.16866 D73 2.13168 0.00001 0.00002 0.00050 0.00052 2.13219 D74 -0.87045 0.00000 0.00002 -0.00014 -0.00012 -0.87057 D75 0.12298 0.00002 0.00003 0.00058 0.00062 0.12359 D76 -2.87915 0.00000 0.00004 -0.00006 -0.00002 -2.87917 D77 1.67693 0.00000 -0.00003 0.00016 0.00012 1.67705 D78 -2.48398 0.00000 -0.00007 0.00018 0.00012 -2.48387 D79 -0.44075 0.00000 -0.00007 0.00025 0.00018 -0.44057 D80 -1.33636 0.00000 -0.00018 0.00066 0.00047 -1.33588 D81 0.78591 0.00000 -0.00021 0.00068 0.00047 0.78638 D82 2.82915 0.00000 -0.00022 0.00075 0.00053 2.82968 D83 2.30770 -0.00001 -0.00006 -0.00056 -0.00062 2.30708 D84 0.12521 0.00000 -0.00010 -0.00057 -0.00067 0.12454 D85 -1.86249 -0.00001 -0.00010 -0.00051 -0.00061 -1.86311 D86 -0.97256 0.00000 -0.00007 0.00009 0.00002 -0.97254 D87 3.12813 0.00001 -0.00010 0.00008 -0.00003 3.12811 D88 1.14043 0.00001 -0.00010 0.00013 0.00003 1.14046 D89 -0.90468 -0.00002 -0.00011 -0.00008 -0.00019 -0.90487 D90 -2.92628 -0.00001 -0.00005 0.00001 -0.00004 -2.92632 D91 1.42787 -0.00001 -0.00009 0.00006 -0.00003 1.42784 D92 1.32691 -0.00001 -0.00009 0.00004 -0.00005 1.32686 D93 -0.69469 0.00000 -0.00003 0.00013 0.00009 -0.69460 D94 -2.62373 -0.00001 -0.00007 0.00018 0.00011 -2.62362 D95 -2.96190 -0.00001 -0.00007 0.00005 -0.00002 -2.96192 D96 1.29968 0.00000 -0.00001 0.00014 0.00013 1.29981 D97 -0.62935 0.00000 -0.00005 0.00019 0.00014 -0.62921 D98 1.06383 0.00001 0.00024 -0.00031 -0.00007 1.06376 D99 -1.06463 0.00001 0.00025 -0.00036 -0.00011 -1.06473 D100 -3.12207 0.00000 0.00024 -0.00040 -0.00015 -3.12222 D101 -1.14803 0.00000 0.00020 -0.00049 -0.00029 -1.14832 D102 3.00669 0.00000 0.00021 -0.00053 -0.00032 3.00637 D103 0.94925 0.00000 0.00020 -0.00057 -0.00037 0.94888 D104 3.06510 -0.00001 0.00021 -0.00054 -0.00032 3.06478 D105 0.93665 -0.00001 0.00022 -0.00058 -0.00036 0.93628 D106 -1.12080 -0.00001 0.00021 -0.00062 -0.00041 -1.12120 D107 -1.36948 0.00000 0.00015 -0.00021 -0.00006 -1.36954 D108 0.82319 0.00000 0.00008 -0.00031 -0.00023 0.82296 D109 2.80965 0.00000 0.00010 -0.00025 -0.00015 2.80950 D110 0.75869 0.00000 0.00015 -0.00010 0.00005 0.75875 D111 2.95136 0.00000 0.00008 -0.00020 -0.00012 2.95124 D112 -1.34537 0.00000 0.00010 -0.00014 -0.00004 -1.34540 D113 2.80622 -0.00001 0.00017 -0.00020 -0.00004 2.80618 D114 -1.28430 -0.00001 0.00010 -0.00030 -0.00021 -1.28451 D115 0.70216 -0.00001 0.00012 -0.00025 -0.00013 0.70203 D116 -0.25657 0.00000 0.00021 -0.00043 -0.00022 -0.25679 D117 -2.41125 0.00000 0.00027 -0.00051 -0.00025 -2.41150 D118 1.87764 0.00000 0.00025 -0.00053 -0.00028 1.87735 D119 1.71812 -0.00001 0.00015 -0.00042 -0.00027 1.71785 D120 -0.43656 0.00000 0.00021 -0.00050 -0.00030 -0.43686 D121 -2.43086 -0.00001 0.00019 -0.00052 -0.00033 -2.43119 D122 -2.63903 0.00000 0.00019 -0.00058 -0.00039 -2.63942 D123 1.48947 0.00000 0.00025 -0.00067 -0.00042 1.48905 D124 -0.50483 0.00000 0.00024 -0.00069 -0.00045 -0.50528 D125 0.74289 -0.00001 -0.00008 -0.00019 -0.00027 0.74261 D126 2.77232 -0.00002 -0.00015 -0.00006 -0.00022 2.77210 D127 -1.44226 0.00000 -0.00012 0.00012 0.00000 -1.44225 D128 3.12324 -0.00002 -0.00010 0.00001 -0.00008 3.12315 D129 -1.13052 -0.00002 -0.00017 0.00014 -0.00003 -1.13055 D130 0.93809 0.00000 -0.00013 0.00032 0.00019 0.93829 D131 -1.18323 -0.00002 -0.00009 -0.00019 -0.00029 -1.18352 D132 0.84620 -0.00002 -0.00017 -0.00006 -0.00023 0.84597 D133 2.91481 0.00000 -0.00013 0.00012 -0.00001 2.91480 D134 -0.95692 0.00001 0.00012 -0.00005 0.00007 -0.95686 D135 -3.11958 0.00001 0.00011 -0.00003 0.00008 -3.11950 D136 1.14129 0.00001 0.00014 -0.00010 0.00004 1.14133 D137 -3.00027 -0.00003 0.00013 -0.00039 -0.00026 -3.00053 D138 1.12026 -0.00002 0.00012 -0.00037 -0.00024 1.12001 D139 -0.90206 -0.00002 0.00015 -0.00044 -0.00029 -0.90235 D140 1.27511 0.00000 0.00019 -0.00028 -0.00009 1.27502 D141 -0.88755 0.00001 0.00018 -0.00026 -0.00008 -0.88762 D142 -2.90987 0.00001 0.00021 -0.00033 -0.00012 -2.90999 D143 1.99691 0.00002 0.00101 -0.00008 0.00093 1.99784 D144 -2.19585 0.00002 0.00100 -0.00001 0.00098 -2.19487 D145 -0.15582 -0.00001 0.00094 -0.00022 0.00072 -0.15510 D146 -2.34522 -0.00004 -0.00094 -0.00013 -0.00107 -2.34629 D147 1.73325 -0.00002 -0.00099 0.00013 -0.00086 1.73239 D148 -0.26876 0.00001 -0.00088 0.00024 -0.00064 -0.26940 D149 1.07575 0.00001 0.00000 0.00026 0.00026 1.07600 D150 -1.05675 0.00000 0.00002 0.00011 0.00013 -1.05662 D151 -3.11585 0.00001 0.00001 0.00015 0.00016 -3.11568 D152 -3.07094 0.00000 0.00002 0.00017 0.00019 -3.07074 D153 1.07975 -0.00001 0.00004 0.00003 0.00007 1.07982 D154 -0.97935 0.00000 0.00003 0.00007 0.00010 -0.97925 D155 -1.01717 0.00001 -0.00001 0.00024 0.00024 -1.01693 D156 3.13352 0.00000 0.00002 0.00009 0.00011 3.13363 D157 1.07442 0.00000 0.00000 0.00014 0.00014 1.07456 D158 -0.98947 -0.00001 -0.00014 -0.00010 -0.00024 -0.98971 D159 3.12376 0.00000 -0.00006 0.00003 -0.00003 3.12373 D160 1.10425 0.00000 -0.00010 0.00000 -0.00011 1.10414 D161 1.13604 0.00000 -0.00014 -0.00004 -0.00018 1.13586 D162 -1.03391 0.00000 -0.00006 0.00010 0.00003 -1.03388 D163 -3.05343 0.00000 -0.00011 0.00006 -0.00005 -3.05347 D164 -3.08400 0.00000 -0.00013 0.00001 -0.00012 -3.08412 D165 1.02924 0.00001 -0.00006 0.00015 0.00009 1.02933 D166 -0.99028 0.00000 -0.00010 0.00011 0.00001 -0.99027 D167 0.63956 0.00001 -0.00067 0.00014 -0.00053 0.63903 D168 -1.47497 0.00000 -0.00064 0.00008 -0.00056 -1.47553 D169 2.73468 0.00000 -0.00063 0.00016 -0.00047 2.73420 D170 0.72290 -0.00001 0.00054 -0.00027 0.00027 0.72317 D171 -1.39689 0.00000 0.00056 -0.00026 0.00030 -1.39659 D172 2.82131 -0.00001 0.00057 -0.00034 0.00023 2.82154 D173 -0.90350 0.00001 0.00008 0.00012 0.00020 -0.90331 D174 1.21526 0.00000 0.00006 0.00010 0.00015 1.21541 D175 -2.94812 0.00000 0.00004 0.00014 0.00018 -2.94794 D176 1.20234 0.00001 0.00003 0.00020 0.00023 1.20257 D177 -2.96209 0.00000 0.00001 0.00018 0.00019 -2.96190 D178 -0.84228 0.00000 0.00000 0.00022 0.00022 -0.84207 D179 -2.94648 0.00001 0.00002 0.00009 0.00011 -2.94638 D180 -0.82773 0.00000 0.00000 0.00007 0.00007 -0.82766 D181 1.29208 0.00000 -0.00002 0.00011 0.00009 1.29217 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003569 0.001800 NO RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-1.956425D-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 2.700774 -1.044241 1.811494 2 6 0 1.796333 -1.798418 0.788155 3 6 0 3.336806 0.091923 0.973095 4 6 0 2.121543 -1.136997 -0.544612 5 6 0 3.542644 -0.594844 -0.425996 6 6 0 4.599503 -1.723918 -0.327238 7 6 0 4.016224 0.352577 -1.533046 8 6 0 2.416872 1.361907 0.926525 9 6 0 1.253606 -0.764725 -1.495959 10 1 0 1.650443 -0.277710 -2.382674 11 6 0 0.898428 1.125435 0.805760 12 6 0 0.020340 1.659991 -0.346661 13 6 0 -0.930139 0.539623 -0.951616 14 6 0 -0.241947 -0.815664 -1.384062 15 6 0 0.811558 2.324726 -1.493581 16 1 0 -1.289692 1.018429 -1.870430 17 6 0 -2.270673 0.250222 -0.179238 18 6 0 -2.954879 1.551025 0.280113 19 6 0 -2.021106 2.425540 1.114925 20 6 0 -0.817543 2.833375 0.273763 21 8 0 0.323002 0.599592 1.752437 22 1 0 3.480522 -1.695146 2.214504 23 1 0 2.123129 -0.657160 2.650124 24 1 0 0.740728 -1.723682 1.045627 25 1 0 2.044877 -2.865868 0.746101 26 1 0 4.300960 0.417866 1.381598 27 1 0 4.328778 -2.516155 0.372404 28 1 0 5.565852 -1.314288 -0.012223 29 1 0 4.735403 -2.187364 -1.309733 30 1 0 3.376843 1.224127 -1.662666 31 1 0 4.062686 -0.169609 -2.494686 32 1 0 5.024867 0.713855 -1.305499 33 1 0 2.530011 1.859049 1.896647 34 1 0 2.779539 2.055286 0.168492 35 1 0 -0.689052 -1.114157 -2.336788 36 1 0 -0.524633 -1.576593 -0.655884 37 1 0 -3.865961 1.297555 0.829008 38 1 0 -3.266923 2.113057 -0.612176 39 1 0 -1.704332 1.888770 2.012762 40 1 0 -2.555776 3.325201 1.441619 41 1 0 -0.139322 3.478248 0.846176 42 1 0 -1.179834 3.443998 -0.562974 43 1 0 1.508565 1.654422 -1.985790 44 1 0 1.371778 3.190680 -1.126706 45 1 0 0.113785 2.690254 -2.253260 46 16 0 -3.464440 -0.577077 -1.393425 47 16 0 -2.089701 -0.916394 1.285551 48 6 0 -3.579304 -2.214180 -0.584393 49 6 0 -3.546310 -1.968154 0.916868 50 1 0 -2.751491 -2.854905 -0.899078 51 1 0 -4.523536 -2.667035 -0.901562 52 1 0 -4.467997 -1.483630 1.251570 53 1 0 -3.414368 -2.899899 1.476220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182064 0.1782312 0.1624556 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 2573.3342788864 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 = 2573.2520965200 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= 1.46D-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 -0.000005 0.000019 0.000051 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2719 589. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 2899 755. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88532259 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 -0.000004749 -0.000007384 0.000000487 2 6 -0.000006170 0.000011203 0.000010465 3 6 -0.000006347 -0.000000629 0.000001649 4 6 0.000009958 -0.000003775 0.000010182 5 6 0.000002563 0.000000133 0.000000061 6 6 0.000003606 -0.000008244 0.000007930 7 6 0.000008105 -0.000004371 0.000008701 8 6 0.000015242 0.000003295 0.000000872 9 6 0.000006585 -0.000005928 0.000005125 10 1 0.000006098 -0.000005253 0.000000303 11 6 -0.000037348 -0.000014796 -0.000010469 12 6 0.000007565 -0.000005616 -0.000008838 13 6 -0.000002695 0.000001740 0.000004960 14 6 0.000001936 0.000007677 0.000000613 15 6 0.000006913 0.000004863 -0.000003099 16 1 0.000008128 0.000001465 -0.000004439 17 6 0.000014812 -0.000070635 0.000026319 18 6 -0.000002760 0.000021547 -0.000018098 19 6 -0.000003333 0.000003116 -0.000011204 20 6 0.000001329 0.000007237 -0.000005057 21 8 -0.000000596 0.000011523 0.000007986 22 1 -0.000001646 -0.000003284 0.000010037 23 1 -0.000008601 -0.000003105 0.000005235 24 1 -0.000004014 0.000000492 0.000002665 25 1 -0.000001089 -0.000004589 0.000005654 26 1 -0.000001042 -0.000000174 0.000004472 27 1 0.000002337 -0.000007526 0.000015530 28 1 0.000004288 -0.000005566 0.000010052 29 1 0.000007226 -0.000007195 0.000012332 30 1 0.000005364 -0.000001991 0.000002488 31 1 0.000009782 -0.000004919 0.000006769 32 1 0.000007921 -0.000004069 0.000002690 33 1 -0.000005225 0.000002556 -0.000000177 34 1 0.000003072 0.000001825 -0.000009065 35 1 0.000003439 0.000001091 -0.000000705 36 1 -0.000003152 -0.000001078 0.000006634 37 1 -0.000003913 0.000004590 -0.000009392 38 1 -0.000004613 0.000001034 -0.000010894 39 1 -0.000004133 0.000002679 -0.000000960 40 1 -0.000004328 0.000005422 -0.000012260 41 1 -0.000004921 0.000003651 -0.000008216 42 1 0.000003516 0.000005112 -0.000011761 43 1 0.000010197 -0.000000349 -0.000007901 44 1 0.000003187 0.000005722 -0.000006901 45 1 0.000009735 0.000004811 -0.000009061 46 16 -0.000002096 0.000034462 -0.000011940 47 16 -0.000021133 0.000020842 -0.000021880 48 6 0.000003694 -0.000003806 0.000005930 49 6 -0.000012063 0.000002904 -0.000002544 50 1 -0.000001706 0.000000000 0.000002942 51 1 -0.000002485 0.000000644 -0.000000300 52 1 -0.000007744 0.000003975 0.000000860 53 1 -0.000008697 -0.000001329 0.000005220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070635 RMS 0.000010182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031067 RMS 0.000003845 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 2 4 5 3 6 7 8 9 10 11 12 13 DE= 1.52D-08 DEPred=-1.96D-07 R=-7.79D-02 Trust test=-7.79D-02 RLast= 3.89D-03 DXMaxT set to 5.30D-02 ITU= -1 0 1 0 1 0 -1 0 -1 -1 0 1 0 Eigenvalues --- 0.00233 0.00259 0.00280 0.00303 0.00402 Eigenvalues --- 0.00437 0.00655 0.00754 0.00819 0.00891 Eigenvalues --- 0.01153 0.01360 0.01615 0.01817 0.02072 Eigenvalues --- 0.02361 0.02412 0.02914 0.03053 0.03266 Eigenvalues --- 0.03662 0.03873 0.03988 0.04170 0.04201 Eigenvalues --- 0.04322 0.04363 0.04519 0.04654 0.04713 Eigenvalues --- 0.04793 0.04857 0.04963 0.05065 0.05150 Eigenvalues --- 0.05182 0.05206 0.05252 0.05466 0.05557 Eigenvalues --- 0.05592 0.05601 0.05668 0.05733 0.05771 Eigenvalues --- 0.05849 0.05916 0.06201 0.06373 0.06535 Eigenvalues --- 0.06883 0.06939 0.07717 0.07894 0.07919 Eigenvalues --- 0.07983 0.08195 0.08230 0.08486 0.08883 Eigenvalues --- 0.08898 0.09218 0.09444 0.09528 0.09869 Eigenvalues --- 0.09989 0.10215 0.10406 0.10610 0.10901 Eigenvalues --- 0.10932 0.11273 0.11279 0.12019 0.12569 Eigenvalues --- 0.13365 0.14659 0.15543 0.15865 0.15920 Eigenvalues --- 0.15943 0.15993 0.15998 0.16001 0.16004 Eigenvalues --- 0.16047 0.16188 0.16339 0.16589 0.16723 Eigenvalues --- 0.17550 0.19184 0.20104 0.20612 0.20908 Eigenvalues --- 0.21088 0.22012 0.22350 0.24082 0.24242 Eigenvalues --- 0.25149 0.25313 0.25601 0.25667 0.26070 Eigenvalues --- 0.26461 0.26861 0.27192 0.27642 0.27797 Eigenvalues --- 0.28002 0.28712 0.28779 0.28954 0.29412 Eigenvalues --- 0.29504 0.30078 0.30349 0.31437 0.32365 Eigenvalues --- 0.33252 0.33574 0.33716 0.33750 0.33787 Eigenvalues --- 0.33817 0.33831 0.33962 0.33967 0.34017 Eigenvalues --- 0.34034 0.34062 0.34073 0.34078 0.34095 Eigenvalues --- 0.34111 0.34131 0.34165 0.34196 0.34249 Eigenvalues --- 0.34342 0.34359 0.34412 0.34465 0.34586 Eigenvalues --- 0.34709 0.35037 0.35230 0.35547 0.36409 Eigenvalues --- 0.43545 0.54232 0.88445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.56572125D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96637 0.06376 0.00245 -0.01138 -0.02120 Iteration 1 RMS(Cart)= 0.00028119 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94823 -0.00001 0.00001 -0.00005 -0.00004 2.94819 R2 2.92653 0.00000 0.00001 -0.00003 -0.00003 2.92650 R3 2.06500 0.00000 0.00000 0.00001 0.00000 2.06500 R4 2.05868 0.00000 0.00000 -0.00001 0.00000 2.05868 R5 2.87804 0.00001 0.00001 0.00004 0.00005 2.87809 R6 2.05814 0.00000 -0.00001 0.00002 0.00001 2.05814 R7 2.07267 0.00000 0.00001 -0.00002 -0.00001 2.07265 R8 2.97082 0.00001 0.00000 0.00001 0.00001 2.97084 R9 2.96471 0.00001 -0.00001 0.00002 0.00001 2.96472 R10 2.07242 0.00000 0.00000 0.00001 0.00001 2.07243 R11 2.88301 0.00000 0.00000 -0.00001 0.00000 2.88301 R12 2.53319 0.00000 0.00001 0.00001 0.00002 2.53321 R13 2.92847 0.00000 0.00000 -0.00001 -0.00001 2.92846 R14 2.89532 0.00001 0.00000 0.00003 0.00002 2.89534 R15 2.06182 0.00000 0.00000 -0.00001 -0.00001 2.06181 R16 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R17 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R18 2.05729 0.00000 0.00000 -0.00001 -0.00001 2.05728 R19 2.06974 0.00000 0.00000 0.00001 0.00001 2.06974 R20 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 R21 2.91298 0.00000 -0.00002 0.00003 0.00001 2.91299 R22 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R23 2.05878 -0.00001 0.00000 -0.00001 -0.00001 2.05877 R24 2.05357 0.00000 -0.00001 0.00001 0.00000 2.05357 R25 2.83572 0.00000 0.00002 -0.00002 -0.00001 2.83571 R26 2.91830 0.00001 -0.00002 0.00005 0.00003 2.91834 R27 2.31738 -0.00001 -0.00001 0.00002 0.00001 2.31739 R28 3.00259 0.00000 0.00000 -0.00001 -0.00001 3.00258 R29 2.91736 0.00000 0.00001 -0.00001 0.00000 2.91736 R30 2.96621 0.00000 0.00001 0.00001 0.00002 2.96623 R31 2.98638 0.00001 0.00001 -0.00006 -0.00004 2.98634 R32 2.07246 0.00000 0.00000 0.00002 0.00001 2.07248 R33 2.97435 0.00001 0.00002 0.00001 0.00003 2.97439 R34 2.06723 0.00000 0.00000 0.00000 0.00000 2.06724 R35 2.06073 0.00000 -0.00001 0.00000 0.00000 2.06072 R36 2.05050 -0.00001 0.00000 -0.00001 -0.00001 2.05050 R37 2.06864 0.00000 0.00000 0.00001 0.00001 2.06865 R38 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R39 2.90995 0.00001 0.00002 0.00002 0.00004 2.90999 R40 3.57740 -0.00003 -0.00004 -0.00031 -0.00035 3.57705 R41 3.55517 0.00003 0.00004 0.00021 0.00025 3.55542 R42 2.88678 0.00000 0.00001 -0.00002 -0.00002 2.88676 R43 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 R44 2.07821 0.00000 0.00000 0.00000 0.00001 2.07821 R45 2.87986 0.00000 -0.00001 0.00000 -0.00001 2.87985 R46 2.06541 -0.00001 0.00000 -0.00001 -0.00001 2.06540 R47 2.07181 0.00000 0.00000 0.00001 0.00001 2.07182 R48 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 R49 2.07375 0.00000 0.00000 0.00001 0.00000 2.07375 R50 3.45765 -0.00001 0.00000 -0.00007 -0.00008 3.45757 R51 3.46590 0.00000 0.00002 0.00000 0.00002 3.46592 R52 2.87549 0.00000 0.00000 0.00001 0.00001 2.87550 R53 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R54 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 R55 2.06690 0.00000 0.00000 -0.00001 -0.00001 2.06689 R56 2.06874 0.00000 0.00000 -0.00001 -0.00001 2.06873 A1 1.81073 0.00000 0.00000 -0.00002 -0.00003 1.81070 A2 1.94726 0.00000 -0.00001 0.00004 0.00003 1.94729 A3 1.94906 0.00000 0.00001 -0.00003 -0.00002 1.94904 A4 1.92155 0.00000 0.00000 0.00001 0.00001 1.92156 A5 1.95395 0.00000 0.00001 -0.00001 0.00001 1.95396 A6 1.88189 0.00000 -0.00001 0.00001 0.00000 1.88189 A7 1.81345 0.00000 0.00000 0.00004 0.00003 1.81348 A8 1.95373 0.00000 -0.00001 -0.00005 -0.00006 1.95367 A9 1.94362 0.00000 0.00000 0.00000 0.00000 1.94362 A10 1.96496 0.00000 -0.00001 0.00004 0.00003 1.96499 A11 1.91848 0.00000 0.00003 -0.00001 0.00001 1.91850 A12 1.87076 0.00000 0.00000 -0.00001 -0.00001 1.87075 A13 1.78757 0.00000 0.00001 -0.00002 -0.00001 1.78756 A14 1.94887 0.00000 -0.00001 -0.00008 -0.00009 1.94878 A15 1.95785 0.00000 0.00001 -0.00001 0.00000 1.95785 A16 1.98667 0.00000 0.00000 0.00004 0.00004 1.98671 A17 1.92434 0.00000 0.00001 0.00000 0.00002 1.92436 A18 1.86083 0.00000 -0.00001 0.00005 0.00004 1.86087 A19 1.86001 0.00000 0.00000 -0.00001 -0.00001 1.85999 A20 2.21855 0.00000 0.00001 0.00002 0.00003 2.21858 A21 2.16470 0.00000 0.00000 0.00000 0.00001 2.16471 A22 1.67345 0.00000 0.00000 0.00001 0.00000 1.67345 A23 1.92929 0.00000 0.00001 0.00004 0.00005 1.92933 A24 1.99696 0.00001 0.00000 0.00003 0.00003 1.99699 A25 1.96200 0.00000 0.00000 -0.00003 -0.00004 1.96197 A26 2.03923 0.00000 -0.00001 0.00001 0.00000 2.03923 A27 1.86061 -0.00001 0.00001 -0.00004 -0.00004 1.86058 A28 1.98305 0.00000 -0.00001 0.00003 0.00002 1.98307 A29 1.92556 0.00000 0.00000 0.00000 0.00000 1.92556 A30 1.91335 0.00000 0.00001 -0.00002 -0.00001 1.91333 A31 1.88168 0.00000 0.00000 0.00000 0.00001 1.88168 A32 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87433 A33 1.88258 0.00000 0.00000 -0.00001 0.00000 1.88258 A34 1.98181 0.00000 -0.00001 0.00003 0.00002 1.98182 A35 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A36 1.91612 0.00000 0.00001 -0.00001 0.00000 1.91612 A37 1.87765 0.00000 0.00000 -0.00001 -0.00001 1.87764 A38 1.87708 0.00000 0.00000 0.00000 0.00000 1.87708 A39 1.87612 0.00000 0.00000 -0.00001 -0.00001 1.87611 A40 2.04401 0.00000 -0.00001 -0.00004 -0.00004 2.04397 A41 1.85500 0.00000 0.00001 -0.00002 -0.00001 1.85500 A42 1.91841 0.00001 0.00000 0.00005 0.00005 1.91846 A43 1.81381 0.00000 0.00000 0.00002 0.00003 1.81384 A44 1.95092 0.00000 -0.00002 0.00001 -0.00001 1.95091 A45 1.86799 0.00000 0.00001 -0.00003 -0.00002 1.86797 A46 2.05681 0.00000 0.00000 0.00003 0.00003 2.05683 A47 2.19314 0.00000 0.00000 -0.00006 -0.00007 2.19308 A48 2.02640 0.00000 0.00001 0.00002 0.00003 2.02643 A49 2.17179 -0.00001 0.00001 -0.00009 -0.00008 2.17171 A50 2.05728 -0.00001 0.00000 -0.00001 -0.00001 2.05727 A51 2.04620 0.00001 -0.00001 0.00006 0.00005 2.04626 A52 1.96079 0.00000 -0.00001 0.00000 -0.00001 1.96078 A53 1.99548 0.00000 0.00001 -0.00005 -0.00004 1.99543 A54 1.84141 0.00001 0.00000 0.00004 0.00003 1.84144 A55 1.90428 0.00001 0.00001 -0.00002 -0.00001 1.90427 A56 1.93722 0.00000 0.00001 0.00008 0.00009 1.93731 A57 1.81867 -0.00001 -0.00001 -0.00004 -0.00005 1.81862 A58 2.03577 0.00000 -0.00003 -0.00005 -0.00008 2.03569 A59 1.77956 0.00000 -0.00001 0.00009 0.00008 1.77964 A60 2.04013 0.00000 0.00001 -0.00004 -0.00003 2.04010 A61 1.86286 0.00000 0.00003 0.00002 0.00005 1.86291 A62 1.92569 0.00001 0.00002 -0.00002 -0.00001 1.92568 A63 1.78459 0.00000 -0.00001 0.00005 0.00004 1.78463 A64 2.01010 0.00000 -0.00002 -0.00002 -0.00003 2.01006 A65 1.93014 0.00000 0.00003 -0.00002 0.00002 1.93015 A66 1.90905 0.00000 -0.00003 0.00000 -0.00004 1.90901 A67 1.86956 0.00000 0.00001 0.00000 0.00001 1.86957 A68 1.87843 0.00000 0.00000 0.00005 0.00005 1.87848 A69 1.86002 0.00000 0.00000 0.00000 0.00000 1.86002 A70 1.98256 0.00000 0.00002 -0.00004 -0.00002 1.98253 A71 1.93255 0.00000 0.00000 0.00001 0.00001 1.93256 A72 1.91002 0.00000 -0.00001 0.00001 0.00000 1.91002 A73 1.88806 0.00000 0.00000 0.00001 0.00000 1.88806 A74 1.87656 0.00000 0.00000 0.00001 0.00000 1.87656 A75 1.86998 0.00000 -0.00001 0.00001 0.00001 1.86998 A76 1.94926 0.00000 0.00002 -0.00001 0.00001 1.94926 A77 1.87831 0.00001 0.00001 0.00018 0.00019 1.87850 A78 1.99782 -0.00001 -0.00001 -0.00009 -0.00010 1.99773 A79 1.85490 0.00000 -0.00004 0.00006 0.00003 1.85493 A80 1.91167 0.00000 0.00001 -0.00014 -0.00012 1.91155 A81 1.86402 0.00000 0.00000 0.00001 0.00001 1.86403 A82 1.95520 0.00000 0.00003 0.00002 0.00005 1.95525 A83 1.90091 0.00000 -0.00001 0.00001 0.00000 1.90091 A84 1.89205 -0.00001 -0.00002 -0.00002 -0.00003 1.89201 A85 1.94733 0.00000 0.00000 -0.00002 -0.00002 1.94731 A86 1.90104 0.00000 -0.00001 0.00001 0.00000 1.90104 A87 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A88 1.91168 0.00000 -0.00001 0.00004 0.00003 1.91171 A89 1.92296 0.00000 0.00001 -0.00001 0.00000 1.92296 A90 1.91188 0.00000 0.00001 -0.00002 -0.00001 1.91186 A91 1.93473 0.00000 0.00000 -0.00001 -0.00001 1.93472 A92 1.90712 0.00000 -0.00001 0.00001 0.00000 1.90712 A93 1.87503 0.00000 -0.00001 0.00000 -0.00001 1.87502 A94 2.02605 0.00000 0.00001 0.00000 0.00000 2.02605 A95 1.89195 0.00000 0.00000 -0.00003 -0.00002 1.89192 A96 1.86587 0.00000 -0.00001 0.00004 0.00004 1.86591 A97 1.93645 0.00000 0.00000 0.00001 0.00001 1.93646 A98 1.88498 0.00000 -0.00001 -0.00002 -0.00002 1.88496 A99 1.84924 0.00000 0.00000 0.00000 0.00000 1.84924 A100 1.71833 0.00001 0.00000 0.00004 0.00004 1.71837 A101 1.69380 -0.00001 0.00002 0.00000 0.00002 1.69382 A102 1.86525 0.00000 -0.00001 0.00003 0.00002 1.86527 A103 1.92797 0.00000 0.00003 -0.00002 0.00001 1.92798 A104 1.87162 0.00000 -0.00001 0.00001 0.00000 1.87162 A105 1.94162 0.00000 0.00000 0.00000 0.00000 1.94162 A106 1.95154 0.00000 0.00000 -0.00001 -0.00001 1.95153 A107 1.90444 0.00000 -0.00001 -0.00001 -0.00002 1.90441 A108 1.88417 0.00000 -0.00001 0.00000 0.00000 1.88416 A109 1.93232 0.00000 0.00001 -0.00004 -0.00003 1.93229 A110 1.86466 0.00000 -0.00001 0.00003 0.00002 1.86467 A111 1.93399 0.00000 0.00000 0.00000 0.00000 1.93400 A112 1.94884 0.00000 0.00000 -0.00002 -0.00002 1.94882 A113 1.89890 0.00000 0.00000 0.00003 0.00003 1.89893 D1 0.11030 0.00000 -0.00002 0.00019 0.00017 0.11048 D2 -2.01465 0.00000 0.00000 0.00015 0.00016 -2.01449 D3 2.17460 0.00000 0.00001 0.00020 0.00021 2.17481 D4 -1.95783 0.00000 -0.00001 0.00017 0.00016 -1.95767 D5 2.20040 0.00000 0.00001 0.00013 0.00014 2.20055 D6 0.10647 0.00000 0.00002 0.00018 0.00020 0.10666 D7 2.21788 0.00000 0.00000 0.00015 0.00015 2.21804 D8 0.09293 0.00000 0.00002 0.00011 0.00013 0.09306 D9 -2.00101 0.00000 0.00003 0.00016 0.00019 -2.00082 D10 -0.62350 0.00000 0.00001 -0.00015 -0.00014 -0.62364 D11 1.50894 0.00000 0.00000 -0.00015 -0.00015 1.50879 D12 -2.68655 0.00000 -0.00001 -0.00014 -0.00016 -2.68670 D13 1.46228 0.00000 0.00000 -0.00011 -0.00011 1.46217 D14 -2.68846 0.00000 -0.00001 -0.00011 -0.00012 -2.68858 D15 -0.60076 0.00000 -0.00003 -0.00010 -0.00013 -0.60089 D16 -2.72777 0.00000 0.00000 -0.00010 -0.00010 -2.72788 D17 -0.59534 0.00000 -0.00001 -0.00010 -0.00011 -0.59545 D18 1.49236 0.00000 -0.00003 -0.00009 -0.00012 1.49224 D19 0.46570 0.00000 0.00002 -0.00017 -0.00015 0.46555 D20 -2.38263 0.00000 -0.00003 -0.00021 -0.00024 -2.38286 D21 2.58316 0.00000 0.00000 -0.00019 -0.00019 2.58297 D22 -0.26516 0.00000 -0.00006 -0.00022 -0.00028 -0.26544 D23 -1.61584 0.00000 0.00001 -0.00019 -0.00018 -1.61602 D24 1.81902 0.00000 -0.00004 -0.00022 -0.00027 1.81875 D25 0.87430 0.00000 0.00000 0.00006 0.00006 0.87436 D26 -1.16096 0.00000 0.00001 0.00008 0.00009 -1.16087 D27 3.02175 0.00000 -0.00001 0.00009 0.00008 3.02183 D28 -1.23222 0.00000 0.00001 0.00014 0.00016 -1.23206 D29 3.01571 0.00000 0.00002 0.00016 0.00018 3.01589 D30 0.91524 0.00000 0.00001 0.00017 0.00017 0.91541 D31 2.96093 0.00000 0.00002 0.00004 0.00006 2.96099 D32 0.92567 0.00000 0.00002 0.00007 0.00009 0.92576 D33 -1.17480 0.00000 0.00001 0.00007 0.00008 -1.17472 D34 -0.68061 0.00000 -0.00009 -0.00020 -0.00029 -0.68090 D35 1.33602 0.00000 -0.00008 -0.00020 -0.00028 1.33573 D36 -2.93152 0.00000 -0.00006 -0.00023 -0.00029 -2.93181 D37 1.33290 0.00000 -0.00009 -0.00025 -0.00034 1.33256 D38 -2.93366 0.00000 -0.00008 -0.00025 -0.00033 -2.93399 D39 -0.91801 0.00000 -0.00006 -0.00027 -0.00034 -0.91835 D40 -2.82467 0.00000 -0.00008 -0.00018 -0.00026 -2.82493 D41 -0.80805 0.00000 -0.00007 -0.00018 -0.00025 -0.80831 D42 1.20760 0.00000 -0.00005 -0.00021 -0.00026 1.20734 D43 -0.82599 0.00000 -0.00001 0.00009 0.00008 -0.82591 D44 1.18270 0.00000 -0.00001 0.00013 0.00012 1.18282 D45 -2.94113 0.00000 -0.00001 0.00004 0.00003 -2.94110 D46 2.03373 0.00000 0.00004 0.00012 0.00017 2.03390 D47 -2.24076 0.00000 0.00004 0.00016 0.00021 -2.24056 D48 -0.08141 0.00000 0.00004 0.00008 0.00012 -0.08129 D49 3.11293 0.00000 0.00008 -0.00006 0.00003 3.11296 D50 0.10201 0.00000 0.00007 0.00003 0.00010 0.10211 D51 0.31223 0.00000 0.00002 -0.00009 -0.00007 0.31215 D52 -2.69869 0.00000 0.00001 -0.00001 0.00000 -2.69869 D53 1.05048 0.00000 0.00001 0.00016 0.00018 1.05065 D54 -1.06488 0.00000 0.00002 0.00013 0.00015 -1.06472 D55 -3.13565 0.00000 0.00001 0.00015 0.00017 -3.13549 D56 -0.79674 0.00000 0.00002 0.00015 0.00017 -0.79657 D57 -2.91209 0.00000 0.00003 0.00012 0.00015 -2.91195 D58 1.30032 0.00000 0.00002 0.00014 0.00016 1.30047 D59 -3.05250 0.00000 0.00002 0.00020 0.00022 -3.05228 D60 1.11533 0.00000 0.00003 0.00017 0.00020 1.11553 D61 -0.95544 0.00000 0.00002 0.00019 0.00021 -0.95523 D62 -0.94960 0.00000 -0.00001 -0.00016 -0.00017 -0.94977 D63 -3.06304 0.00000 -0.00001 -0.00016 -0.00017 -3.06321 D64 1.15212 0.00000 -0.00001 -0.00014 -0.00015 1.15196 D65 0.98501 0.00000 -0.00002 -0.00012 -0.00014 0.98487 D66 -1.12843 0.00000 -0.00002 -0.00013 -0.00014 -1.12858 D67 3.08673 0.00000 -0.00002 -0.00011 -0.00013 3.08660 D68 -3.08784 0.00000 -0.00002 -0.00020 -0.00022 -3.08806 D69 1.08191 0.00000 -0.00002 -0.00020 -0.00022 1.08168 D70 -0.98612 0.00000 -0.00003 -0.00018 -0.00021 -0.98633 D71 -2.11177 -0.00001 -0.00001 -0.00005 -0.00006 -2.11183 D72 1.16866 0.00000 -0.00001 0.00031 0.00030 1.16895 D73 2.13219 0.00000 -0.00003 -0.00003 -0.00005 2.13214 D74 -0.87057 0.00000 -0.00003 0.00033 0.00031 -0.87026 D75 0.12359 0.00000 -0.00004 -0.00001 -0.00004 0.12355 D76 -2.87917 0.00000 -0.00003 0.00035 0.00032 -2.87885 D77 1.67705 0.00000 0.00003 0.00013 0.00017 1.67722 D78 -2.48387 0.00000 0.00006 0.00011 0.00017 -2.48370 D79 -0.44057 0.00000 0.00006 0.00009 0.00015 -0.44042 D80 -1.33588 0.00000 0.00002 0.00022 0.00024 -1.33564 D81 0.78638 0.00000 0.00005 0.00019 0.00024 0.78663 D82 2.82968 0.00000 0.00005 0.00017 0.00023 2.82991 D83 2.30708 0.00001 0.00012 0.00020 0.00032 2.30739 D84 0.12454 0.00000 0.00011 0.00027 0.00038 0.12492 D85 -1.86311 0.00001 0.00012 0.00032 0.00044 -1.86266 D86 -0.97254 0.00000 0.00012 -0.00017 -0.00005 -0.97259 D87 3.12811 -0.00001 0.00011 -0.00009 0.00002 3.12813 D88 1.14046 0.00000 0.00012 -0.00004 0.00008 1.14054 D89 -0.90487 0.00000 0.00005 0.00029 0.00033 -0.90454 D90 -2.92632 0.00000 0.00003 0.00023 0.00026 -2.92606 D91 1.42784 0.00000 0.00004 0.00014 0.00018 1.42802 D92 1.32686 0.00000 0.00005 0.00020 0.00025 1.32711 D93 -0.69460 0.00000 0.00004 0.00014 0.00018 -0.69442 D94 -2.62362 0.00000 0.00005 0.00005 0.00010 -2.62352 D95 -2.96192 0.00000 0.00005 0.00019 0.00024 -2.96168 D96 1.29981 0.00000 0.00004 0.00013 0.00016 1.29998 D97 -0.62921 0.00000 0.00005 0.00004 0.00009 -0.62912 D98 1.06376 0.00000 0.00008 0.00052 0.00060 1.06437 D99 -1.06473 0.00000 0.00007 0.00054 0.00061 -1.06412 D100 -3.12222 0.00000 0.00008 0.00051 0.00059 -3.12163 D101 -1.14832 0.00000 0.00009 0.00058 0.00067 -1.14765 D102 3.00637 0.00000 0.00008 0.00060 0.00067 3.00704 D103 0.94888 0.00000 0.00009 0.00057 0.00066 0.94954 D104 3.06478 0.00000 0.00008 0.00051 0.00059 3.06537 D105 0.93628 0.00000 0.00007 0.00053 0.00060 0.93688 D106 -1.12120 0.00000 0.00008 0.00050 0.00058 -1.12062 D107 -1.36954 0.00000 0.00002 -0.00020 -0.00018 -1.36971 D108 0.82296 0.00000 0.00003 -0.00021 -0.00018 0.82278 D109 2.80950 0.00000 0.00003 -0.00020 -0.00018 2.80932 D110 0.75875 0.00000 0.00001 -0.00013 -0.00012 0.75863 D111 2.95124 0.00000 0.00002 -0.00015 -0.00012 2.95112 D112 -1.34540 0.00000 0.00002 -0.00013 -0.00012 -1.34552 D113 2.80618 0.00000 0.00002 -0.00013 -0.00012 2.80606 D114 -1.28451 0.00000 0.00003 -0.00015 -0.00012 -1.28463 D115 0.70203 0.00000 0.00002 -0.00014 -0.00012 0.70191 D116 -0.25679 0.00000 -0.00007 -0.00041 -0.00048 -0.25727 D117 -2.41150 0.00000 -0.00011 -0.00037 -0.00048 -2.41198 D118 1.87735 0.00000 -0.00012 -0.00039 -0.00051 1.87684 D119 1.71785 0.00000 -0.00008 -0.00031 -0.00039 1.71746 D120 -0.43686 0.00000 -0.00012 -0.00028 -0.00040 -0.43726 D121 -2.43119 0.00000 -0.00013 -0.00029 -0.00043 -2.43162 D122 -2.63942 0.00000 -0.00007 -0.00026 -0.00033 -2.63975 D123 1.48905 0.00000 -0.00011 -0.00022 -0.00033 1.48872 D124 -0.50528 0.00000 -0.00012 -0.00024 -0.00036 -0.50564 D125 0.74261 0.00000 -0.00009 0.00002 -0.00007 0.74254 D126 2.77210 0.00000 -0.00012 0.00020 0.00008 2.77218 D127 -1.44225 0.00001 -0.00012 0.00029 0.00017 -1.44209 D128 3.12315 -0.00001 -0.00012 -0.00013 -0.00024 3.12291 D129 -1.13055 0.00000 -0.00014 0.00005 -0.00009 -1.13064 D130 0.93829 0.00000 -0.00014 0.00014 0.00000 0.93828 D131 -1.18352 0.00000 -0.00008 -0.00009 -0.00017 -1.18369 D132 0.84597 0.00000 -0.00011 0.00009 -0.00002 0.84595 D133 2.91480 0.00000 -0.00011 0.00017 0.00007 2.91487 D134 -0.95686 0.00000 0.00008 -0.00006 0.00002 -0.95683 D135 -3.11950 0.00000 0.00006 -0.00005 0.00001 -3.11948 D136 1.14133 0.00001 0.00007 -0.00004 0.00003 1.14136 D137 -3.00053 0.00000 0.00008 -0.00030 -0.00023 -3.00076 D138 1.12001 0.00000 0.00006 -0.00030 -0.00024 1.11978 D139 -0.90235 0.00000 0.00007 -0.00029 -0.00022 -0.90257 D140 1.27502 0.00000 0.00009 -0.00029 -0.00019 1.27482 D141 -0.88762 0.00000 0.00008 -0.00028 -0.00020 -0.88783 D142 -2.90999 0.00000 0.00009 -0.00027 -0.00019 -2.91017 D143 1.99784 0.00000 -0.00018 -0.00023 -0.00041 1.99744 D144 -2.19487 0.00000 -0.00017 -0.00011 -0.00028 -2.19515 D145 -0.15510 0.00000 -0.00017 -0.00023 -0.00041 -0.15550 D146 -2.34629 0.00000 0.00015 0.00008 0.00023 -2.34606 D147 1.73239 0.00000 0.00012 0.00027 0.00040 1.73279 D148 -0.26940 0.00000 0.00016 0.00026 0.00042 -0.26898 D149 1.07600 -0.00001 -0.00003 -0.00002 -0.00006 1.07595 D150 -1.05662 0.00000 -0.00004 -0.00003 -0.00006 -1.05668 D151 -3.11568 0.00000 -0.00004 -0.00001 -0.00005 -3.11573 D152 -3.07074 0.00000 -0.00002 -0.00001 -0.00003 -3.07078 D153 1.07982 0.00000 -0.00003 -0.00002 -0.00004 1.07978 D154 -0.97925 0.00000 -0.00003 0.00000 -0.00002 -0.97927 D155 -1.01693 0.00000 -0.00002 -0.00002 -0.00004 -1.01698 D156 3.13363 0.00000 -0.00003 -0.00002 -0.00005 3.13358 D157 1.07456 0.00000 -0.00003 0.00000 -0.00003 1.07453 D158 -0.98971 0.00000 -0.00001 0.00015 0.00014 -0.98957 D159 3.12373 0.00000 -0.00002 0.00018 0.00016 3.12390 D160 1.10414 0.00000 -0.00001 0.00019 0.00017 1.10431 D161 1.13586 0.00000 0.00000 0.00015 0.00015 1.13602 D162 -1.03388 0.00000 -0.00001 0.00018 0.00018 -1.03370 D163 -3.05347 0.00000 0.00000 0.00019 0.00019 -3.05328 D164 -3.08412 0.00000 -0.00001 0.00015 0.00014 -3.08398 D165 1.02933 0.00000 -0.00002 0.00018 0.00016 1.02949 D166 -0.99027 0.00000 -0.00001 0.00019 0.00017 -0.99010 D167 0.63903 0.00000 0.00013 0.00012 0.00025 0.63928 D168 -1.47553 0.00000 0.00011 0.00012 0.00023 -1.47530 D169 2.73420 0.00000 0.00011 0.00014 0.00025 2.73445 D170 0.72317 0.00000 -0.00010 -0.00024 -0.00034 0.72283 D171 -1.39659 0.00000 -0.00010 -0.00022 -0.00032 -1.39691 D172 2.82154 0.00000 -0.00011 -0.00025 -0.00035 2.82119 D173 -0.90331 0.00000 -0.00001 0.00007 0.00006 -0.90324 D174 1.21541 0.00000 0.00000 0.00003 0.00003 1.21544 D175 -2.94794 0.00000 0.00000 0.00005 0.00005 -2.94789 D176 1.20257 0.00000 0.00002 0.00007 0.00009 1.20266 D177 -2.96190 0.00000 0.00003 0.00003 0.00005 -2.96185 D178 -0.84207 0.00000 0.00003 0.00005 0.00008 -0.84199 D179 -2.94638 0.00000 0.00001 0.00005 0.00006 -2.94632 D180 -0.82766 0.00000 0.00002 0.00000 0.00002 -0.82764 D181 1.29217 0.00000 0.00002 0.00003 0.00005 1.29222 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001661 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-3.954582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5487 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,4) 1.523 -DE/DX = 0.0 ! ! R6 R(2,24) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,25) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5721 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5689 -DE/DX = 0.0 ! ! R10 R(3,26) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5256 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3405 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5497 -DE/DX = 0.0 ! ! R14 R(5,7) 1.5321 -DE/DX = 0.0 ! ! R15 R(6,27) 1.0911 -DE/DX = 0.0 ! ! R16 R(6,28) 1.0958 -DE/DX = 0.0 ! ! R17 R(6,29) 1.0948 -DE/DX = 0.0 ! ! R18 R(7,30) 1.0887 -DE/DX = 0.0 ! ! R19 R(7,31) 1.0953 -DE/DX = 0.0 ! ! R20 R(7,32) 1.0953 -DE/DX = 0.0 ! ! R21 R(8,11) 1.5415 -DE/DX = 0.0 ! ! R22 R(8,33) 1.0959 -DE/DX = 0.0 ! ! R23 R(8,34) 1.0895 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R25 R(9,14) 1.5006 -DE/DX = 0.0 ! ! R26 R(11,12) 1.5443 -DE/DX = 0.0 ! ! R27 R(11,21) 1.2263 -DE/DX = 0.0 ! ! R28 R(12,13) 1.5889 -DE/DX = 0.0 ! ! R29 R(12,15) 1.5438 -DE/DX = 0.0 ! ! R30 R(12,20) 1.5697 -DE/DX = 0.0 ! ! R31 R(13,14) 1.5803 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0967 -DE/DX = 0.0 ! ! R33 R(13,17) 1.574 -DE/DX = 0.0 ! ! R34 R(14,35) 1.0939 -DE/DX = 0.0 ! ! R35 R(14,36) 1.0905 -DE/DX = 0.0 ! ! R36 R(15,43) 1.0851 -DE/DX = 0.0 ! ! R37 R(15,44) 1.0947 -DE/DX = 0.0 ! ! R38 R(15,45) 1.0944 -DE/DX = 0.0 ! ! R39 R(17,18) 1.5399 -DE/DX = 0.0 ! ! R40 R(17,46) 1.8931 -DE/DX = 0.0 ! ! R41 R(17,47) 1.8813 -DE/DX = 0.0 ! ! R42 R(18,19) 1.5276 -DE/DX = 0.0 ! ! R43 R(18,37) 1.0934 -DE/DX = 0.0 ! ! R44 R(18,38) 1.0997 -DE/DX = 0.0 ! ! R45 R(19,20) 1.524 -DE/DX = 0.0 ! ! R46 R(19,39) 1.093 -DE/DX = 0.0 ! ! R47 R(19,40) 1.0964 -DE/DX = 0.0 ! ! R48 R(20,41) 1.097 -DE/DX = 0.0 ! ! R49 R(20,42) 1.0974 -DE/DX = 0.0 ! ! R50 R(46,48) 1.8297 -DE/DX = 0.0 ! ! R51 R(47,49) 1.8341 -DE/DX = 0.0 ! ! R52 R(48,49) 1.5216 -DE/DX = 0.0 ! ! R53 R(48,50) 1.0931 -DE/DX = 0.0 ! ! R54 R(48,51) 1.0942 -DE/DX = 0.0 ! ! R55 R(49,52) 1.0938 -DE/DX = 0.0 ! ! R56 R(49,53) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.7471 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.5697 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.673 -DE/DX = 0.0 ! ! A4 A(3,1,22) 110.0965 -DE/DX = 0.0 ! ! A5 A(3,1,23) 111.9531 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.8242 -DE/DX = 0.0 ! ! A7 A(1,2,4) 103.9028 -DE/DX = 0.0 ! ! A8 A(1,2,24) 111.9406 -DE/DX = 0.0 ! ! A9 A(1,2,25) 111.3612 -DE/DX = 0.0 ! ! A10 A(4,2,24) 112.584 -DE/DX = 0.0 ! ! A11 A(4,2,25) 109.921 -DE/DX = 0.0 ! ! A12 A(24,2,25) 107.1864 -DE/DX = 0.0 ! ! A13 A(1,3,5) 102.4202 -DE/DX = 0.0 ! ! A14 A(1,3,8) 111.6621 -DE/DX = 0.0 ! ! A15 A(1,3,26) 112.1764 -DE/DX = 0.0 ! ! A16 A(5,3,8) 113.8276 -DE/DX = 0.0 ! ! A17 A(5,3,26) 110.2566 -DE/DX = 0.0 ! ! A18 A(8,3,26) 106.6175 -DE/DX = 0.0 ! ! A19 A(2,4,5) 106.5706 -DE/DX = 0.0 ! ! A20 A(2,4,9) 127.1138 -DE/DX = 0.0 ! ! A21 A(5,4,9) 124.0281 -DE/DX = 0.0 ! ! A22 A(3,5,4) 95.8815 -DE/DX = 0.0 ! ! A23 A(3,5,6) 110.5399 -DE/DX = 0.0 ! ! A24 A(3,5,7) 114.4172 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.4144 -DE/DX = 0.0 ! ! A26 A(4,5,7) 116.8393 -DE/DX = 0.0 ! ! A27 A(6,5,7) 106.6054 -DE/DX = 0.0 ! ! A28 A(5,6,27) 113.6206 -DE/DX = 0.0 ! ! A29 A(5,6,28) 110.3265 -DE/DX = 0.0 ! ! A30 A(5,6,29) 109.6268 -DE/DX = 0.0 ! ! A31 A(27,6,28) 107.8121 -DE/DX = 0.0 ! ! A32 A(27,6,29) 107.3914 -DE/DX = 0.0 ! ! A33 A(28,6,29) 107.8638 -DE/DX = 0.0 ! ! A34 A(5,7,30) 113.5491 -DE/DX = 0.0 ! ! A35 A(5,7,31) 110.6524 -DE/DX = 0.0 ! ! A36 A(5,7,32) 109.7856 -DE/DX = 0.0 ! ! A37 A(30,7,31) 107.5814 -DE/DX = 0.0 ! ! A38 A(30,7,32) 107.5486 -DE/DX = 0.0 ! ! A39 A(31,7,32) 107.4937 -DE/DX = 0.0 ! ! A40 A(3,8,11) 117.1134 -DE/DX = 0.0 ! ! A41 A(3,8,33) 106.2838 -DE/DX = 0.0 ! ! A42 A(3,8,34) 109.9169 -DE/DX = 0.0 ! ! A43 A(11,8,33) 103.9236 -DE/DX = 0.0 ! ! A44 A(11,8,34) 111.7796 -DE/DX = 0.0 ! ! A45 A(33,8,34) 107.028 -DE/DX = 0.0 ! ! A46 A(4,9,10) 117.8464 -DE/DX = 0.0 ! ! A47 A(4,9,14) 125.6579 -DE/DX = 0.0 ! ! A48 A(10,9,14) 116.1042 -DE/DX = 0.0 ! ! A49 A(8,11,12) 124.4344 -DE/DX = 0.0 ! ! A50 A(8,11,21) 117.8737 -DE/DX = 0.0 ! ! A51 A(12,11,21) 117.2389 -DE/DX = 0.0 ! ! A52 A(11,12,13) 112.345 -DE/DX = 0.0 ! ! A53 A(11,12,15) 114.3323 -DE/DX = 0.0 ! ! A54 A(11,12,20) 105.5048 -DE/DX = 0.0 ! ! A55 A(13,12,15) 109.1074 -DE/DX = 0.0 ! ! A56 A(13,12,20) 110.9947 -DE/DX = 0.0 ! ! A57 A(15,12,20) 104.2024 -DE/DX = 0.0 ! ! A58 A(12,13,14) 116.641 -DE/DX = 0.0 ! ! A59 A(12,13,16) 101.9615 -DE/DX = 0.0 ! ! A60 A(12,13,17) 116.8911 -DE/DX = 0.0 ! ! A61 A(14,13,16) 106.7341 -DE/DX = 0.0 ! ! A62 A(14,13,17) 110.3339 -DE/DX = 0.0 ! ! A63 A(16,13,17) 102.2498 -DE/DX = 0.0 ! ! A64 A(9,14,13) 115.17 -DE/DX = 0.0 ! ! A65 A(9,14,35) 110.5888 -DE/DX = 0.0 ! ! A66 A(9,14,36) 109.3804 -DE/DX = 0.0 ! ! A67 A(13,14,35) 107.1182 -DE/DX = 0.0 ! ! A68 A(13,14,36) 107.6263 -DE/DX = 0.0 ! ! A69 A(35,14,36) 106.5713 -DE/DX = 0.0 ! ! A70 A(12,15,43) 113.5922 -DE/DX = 0.0 ! ! A71 A(12,15,44) 110.7272 -DE/DX = 0.0 ! ! A72 A(12,15,45) 109.4361 -DE/DX = 0.0 ! ! A73 A(43,15,44) 108.1776 -DE/DX = 0.0 ! ! A74 A(43,15,45) 107.5187 -DE/DX = 0.0 ! ! A75 A(44,15,45) 107.1417 -DE/DX = 0.0 ! ! A76 A(13,17,18) 111.6842 -DE/DX = 0.0 ! ! A77 A(13,17,46) 107.619 -DE/DX = 0.0 ! ! A78 A(13,17,47) 114.4668 -DE/DX = 0.0 ! ! A79 A(18,17,46) 106.2781 -DE/DX = 0.0 ! ! A80 A(18,17,47) 109.5308 -DE/DX = 0.0 ! ! A81 A(46,17,47) 106.8007 -DE/DX = 0.0 ! ! A82 A(17,18,19) 112.0248 -DE/DX = 0.0 ! ! A83 A(17,18,37) 108.914 -DE/DX = 0.0 ! ! A84 A(17,18,38) 108.4064 -DE/DX = 0.0 ! ! A85 A(19,18,37) 111.5736 -DE/DX = 0.0 ! ! A86 A(19,18,38) 108.9213 -DE/DX = 0.0 ! ! A87 A(37,18,38) 106.8186 -DE/DX = 0.0 ! ! A88 A(18,19,20) 109.531 -DE/DX = 0.0 ! ! A89 A(18,19,39) 110.1775 -DE/DX = 0.0 ! ! A90 A(18,19,40) 109.5425 -DE/DX = 0.0 ! ! A91 A(20,19,39) 110.8517 -DE/DX = 0.0 ! ! A92 A(20,19,40) 109.27 -DE/DX = 0.0 ! ! A93 A(39,19,40) 107.4314 -DE/DX = 0.0 ! ! A94 A(12,20,19) 116.0841 -DE/DX = 0.0 ! ! A95 A(12,20,41) 108.4005 -DE/DX = 0.0 ! ! A96 A(12,20,42) 106.9065 -DE/DX = 0.0 ! ! A97 A(19,20,41) 110.9506 -DE/DX = 0.0 ! ! A98 A(19,20,42) 108.0013 -DE/DX = 0.0 ! ! A99 A(41,20,42) 105.9538 -DE/DX = 0.0 ! ! A100 A(17,46,48) 98.4531 -DE/DX = 0.0 ! ! A101 A(17,47,49) 97.0476 -DE/DX = 0.0 ! ! A102 A(46,48,49) 106.8709 -DE/DX = 0.0 ! ! A103 A(46,48,50) 110.4643 -DE/DX = 0.0 ! ! A104 A(46,48,51) 107.2362 -DE/DX = 0.0 ! ! A105 A(49,48,50) 111.2466 -DE/DX = 0.0 ! ! A106 A(49,48,51) 111.8151 -DE/DX = 0.0 ! ! A107 A(50,48,51) 109.1161 -DE/DX = 0.0 ! ! A108 A(47,49,48) 107.9547 -DE/DX = 0.0 ! ! A109 A(47,49,52) 110.7139 -DE/DX = 0.0 ! ! A110 A(47,49,53) 106.8369 -DE/DX = 0.0 ! ! A111 A(48,49,52) 110.8097 -DE/DX = 0.0 ! ! A112 A(48,49,53) 111.6605 -DE/DX = 0.0 ! ! A113 A(52,49,53) 108.7988 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 6.32 -DE/DX = 0.0 ! ! D2 D(3,1,2,24) -115.4309 -DE/DX = 0.0 ! ! D3 D(3,1,2,25) 124.5954 -DE/DX = 0.0 ! ! D4 D(22,1,2,4) -112.1752 -DE/DX = 0.0 ! ! D5 D(22,1,2,24) 126.0739 -DE/DX = 0.0 ! ! D6 D(22,1,2,25) 6.1002 -DE/DX = 0.0 ! ! D7 D(23,1,2,4) 127.0753 -DE/DX = 0.0 ! ! D8 D(23,1,2,24) 5.3243 -DE/DX = 0.0 ! ! D9 D(23,1,2,25) -114.6493 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) -35.7238 -DE/DX = 0.0 ! ! D11 D(2,1,3,8) 86.4558 -DE/DX = 0.0 ! ! D12 D(2,1,3,26) -153.9278 -DE/DX = 0.0 ! ! D13 D(22,1,3,5) 83.7827 -DE/DX = 0.0 ! ! D14 D(22,1,3,8) -154.0377 -DE/DX = 0.0 ! ! D15 D(22,1,3,26) -34.4213 -DE/DX = 0.0 ! ! D16 D(23,1,3,5) -156.2899 -DE/DX = 0.0 ! ! D17 D(23,1,3,8) -34.1104 -DE/DX = 0.0 ! ! D18 D(23,1,3,26) 85.506 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 26.6826 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -136.5144 -DE/DX = 0.0 ! ! D21 D(24,2,4,5) 148.0044 -DE/DX = 0.0 ! ! D22 D(24,2,4,9) -15.1926 -DE/DX = 0.0 ! ! D23 D(25,2,4,5) -92.581 -DE/DX = 0.0 ! ! D24 D(25,2,4,9) 104.2221 -DE/DX = 0.0 ! ! D25 D(1,3,5,4) 50.0936 -DE/DX = 0.0 ! ! D26 D(1,3,5,6) -66.5181 -DE/DX = 0.0 ! ! D27 D(1,3,5,7) 173.1338 -DE/DX = 0.0 ! ! D28 D(8,3,5,4) -70.6008 -DE/DX = 0.0 ! ! D29 D(8,3,5,6) 172.7876 -DE/DX = 0.0 ! ! D30 D(8,3,5,7) 52.4394 -DE/DX = 0.0 ! ! D31 D(26,3,5,4) 169.6488 -DE/DX = 0.0 ! ! D32 D(26,3,5,6) 53.0372 -DE/DX = 0.0 ! ! D33 D(26,3,5,7) -67.311 -DE/DX = 0.0 ! ! D34 D(1,3,8,11) -38.9958 -DE/DX = 0.0 ! ! D35 D(1,3,8,33) 76.548 -DE/DX = 0.0 ! ! D36 D(1,3,8,34) -167.9637 -DE/DX = 0.0 ! ! D37 D(5,3,8,11) 76.3698 -DE/DX = 0.0 ! ! D38 D(5,3,8,33) -168.0863 -DE/DX = 0.0 ! ! D39 D(5,3,8,34) -52.5981 -DE/DX = 0.0 ! ! D40 D(26,3,8,11) -161.8418 -DE/DX = 0.0 ! ! D41 D(26,3,8,33) -46.2979 -DE/DX = 0.0 ! ! D42 D(26,3,8,34) 69.1904 -DE/DX = 0.0 ! ! D43 D(2,4,5,3) -47.3256 -DE/DX = 0.0 ! ! D44 D(2,4,5,6) 67.7639 -DE/DX = 0.0 ! ! D45 D(2,4,5,7) -168.5144 -DE/DX = 0.0 ! ! D46 D(9,4,5,3) 116.5243 -DE/DX = 0.0 ! ! D47 D(9,4,5,6) -128.3863 -DE/DX = 0.0 ! ! D48 D(9,4,5,7) -4.6646 -DE/DX = 0.0 ! ! D49 D(2,4,9,10) 178.3578 -DE/DX = 0.0 ! ! D50 D(2,4,9,14) 5.8449 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) 17.8893 -DE/DX = 0.0 ! ! D52 D(5,4,9,14) -154.6236 -DE/DX = 0.0 ! ! D53 D(3,5,6,27) 60.1879 -DE/DX = 0.0 ! ! D54 D(3,5,6,28) -61.013 -DE/DX = 0.0 ! ! D55 D(3,5,6,29) -179.6596 -DE/DX = 0.0 ! ! D56 D(4,5,6,27) -45.6499 -DE/DX = 0.0 ! ! D57 D(4,5,6,28) -166.8507 -DE/DX = 0.0 ! ! D58 D(4,5,6,29) 74.5027 -DE/DX = 0.0 ! ! D59 D(7,5,6,27) -174.8953 -DE/DX = 0.0 ! ! D60 D(7,5,6,28) 63.9039 -DE/DX = 0.0 ! ! D61 D(7,5,6,29) -54.7427 -DE/DX = 0.0 ! ! D62 D(3,5,7,30) -54.4079 -DE/DX = 0.0 ! ! D63 D(3,5,7,31) -175.4993 -DE/DX = 0.0 ! ! D64 D(3,5,7,32) 66.0116 -DE/DX = 0.0 ! ! D65 D(4,5,7,30) 56.4369 -DE/DX = 0.0 ! ! D66 D(4,5,7,31) -64.6545 -DE/DX = 0.0 ! ! D67 D(4,5,7,32) 176.8563 -DE/DX = 0.0 ! ! D68 D(6,5,7,30) -176.9199 -DE/DX = 0.0 ! ! D69 D(6,5,7,31) 61.9887 -DE/DX = 0.0 ! ! D70 D(6,5,7,32) -56.5005 -DE/DX = 0.0 ! ! D71 D(3,8,11,12) -120.9953 -DE/DX = 0.0 ! ! D72 D(3,8,11,21) 66.9591 -DE/DX = 0.0 ! ! D73 D(33,8,11,12) 122.1656 -DE/DX = 0.0 ! ! D74 D(33,8,11,21) -49.8799 -DE/DX = 0.0 ! ! D75 D(34,8,11,12) 7.0814 -DE/DX = 0.0 ! ! D76 D(34,8,11,21) -164.9642 -DE/DX = 0.0 ! ! D77 D(4,9,14,13) 96.088 -DE/DX = 0.0 ! ! D78 D(4,9,14,35) -142.315 -DE/DX = 0.0 ! ! D79 D(4,9,14,36) -25.2428 -DE/DX = 0.0 ! ! D80 D(10,9,14,13) -76.5406 -DE/DX = 0.0 ! ! D81 D(10,9,14,35) 45.0564 -DE/DX = 0.0 ! ! D82 D(10,9,14,36) 162.1286 -DE/DX = 0.0 ! ! D83 D(8,11,12,13) 132.1857 -DE/DX = 0.0 ! ! D84 D(8,11,12,15) 7.1356 -DE/DX = 0.0 ! ! D85 D(8,11,12,20) -106.7481 -DE/DX = 0.0 ! ! D86 D(21,11,12,13) -55.7226 -DE/DX = 0.0 ! ! D87 D(21,11,12,15) 179.2273 -DE/DX = 0.0 ! ! D88 D(21,11,12,20) 65.3436 -DE/DX = 0.0 ! ! D89 D(11,12,13,14) -51.8452 -DE/DX = 0.0 ! ! D90 D(11,12,13,16) -167.6659 -DE/DX = 0.0 ! ! D91 D(11,12,13,17) 81.8091 -DE/DX = 0.0 ! ! D92 D(15,12,13,14) 76.0233 -DE/DX = 0.0 ! ! D93 D(15,12,13,16) -39.7975 -DE/DX = 0.0 ! ! D94 D(15,12,13,17) -150.3225 -DE/DX = 0.0 ! ! D95 D(20,12,13,14) -169.7053 -DE/DX = 0.0 ! ! D96 D(20,12,13,16) 74.4739 -DE/DX = 0.0 ! ! D97 D(20,12,13,17) -36.0511 -DE/DX = 0.0 ! ! D98 D(11,12,15,43) 60.9491 -DE/DX = 0.0 ! ! D99 D(11,12,15,44) -61.0048 -DE/DX = 0.0 ! ! D100 D(11,12,15,45) -178.8902 -DE/DX = 0.0 ! ! D101 D(13,12,15,43) -65.7939 -DE/DX = 0.0 ! ! D102 D(13,12,15,44) 172.2522 -DE/DX = 0.0 ! ! D103 D(13,12,15,45) 54.3668 -DE/DX = 0.0 ! ! D104 D(20,12,15,43) 175.599 -DE/DX = 0.0 ! ! D105 D(20,12,15,44) 53.6451 -DE/DX = 0.0 ! ! D106 D(20,12,15,45) -64.2403 -DE/DX = 0.0 ! ! D107 D(11,12,20,19) -78.4687 -DE/DX = 0.0 ! ! D108 D(11,12,20,41) 47.1521 -DE/DX = 0.0 ! ! D109 D(11,12,20,42) 160.9724 -DE/DX = 0.0 ! ! D110 D(13,12,20,19) 43.4729 -DE/DX = 0.0 ! ! D111 D(13,12,20,41) 169.0938 -DE/DX = 0.0 ! ! D112 D(13,12,20,42) -77.086 -DE/DX = 0.0 ! ! D113 D(15,12,20,19) 160.7822 -DE/DX = 0.0 ! ! D114 D(15,12,20,41) -73.5969 -DE/DX = 0.0 ! ! D115 D(15,12,20,42) 40.2233 -DE/DX = 0.0 ! ! D116 D(12,13,14,9) -14.713 -DE/DX = 0.0 ! ! D117 D(12,13,14,35) -138.1687 -DE/DX = 0.0 ! ! D118 D(12,13,14,36) 107.5645 -DE/DX = 0.0 ! ! D119 D(16,13,14,9) 98.4255 -DE/DX = 0.0 ! ! D120 D(16,13,14,35) -25.0303 -DE/DX = 0.0 ! ! D121 D(16,13,14,36) -139.297 -DE/DX = 0.0 ! ! D122 D(17,13,14,9) -151.2277 -DE/DX = 0.0 ! ! D123 D(17,13,14,35) 85.3165 -DE/DX = 0.0 ! ! D124 D(17,13,14,36) -28.9503 -DE/DX = 0.0 ! ! D125 D(12,13,17,18) 42.5486 -DE/DX = 0.0 ! ! D126 D(12,13,17,46) 158.8296 -DE/DX = 0.0 ! ! D127 D(12,13,17,47) -82.6351 -DE/DX = 0.0 ! ! D128 D(14,13,17,18) 178.9435 -DE/DX = 0.0 ! ! D129 D(14,13,17,46) -64.7755 -DE/DX = 0.0 ! ! D130 D(14,13,17,47) 53.7598 -DE/DX = 0.0 ! ! D131 D(16,13,17,18) -67.8105 -DE/DX = 0.0 ! ! D132 D(16,13,17,46) 48.4705 -DE/DX = 0.0 ! ! D133 D(16,13,17,47) 167.0058 -DE/DX = 0.0 ! ! D134 D(13,17,18,19) -54.8238 -DE/DX = 0.0 ! ! D135 D(13,17,18,37) -178.7339 -DE/DX = 0.0 ! ! D136 D(13,17,18,38) 65.3932 -DE/DX = 0.0 ! ! D137 D(46,17,18,19) -171.9177 -DE/DX = 0.0 ! ! D138 D(46,17,18,37) 64.1721 -DE/DX = 0.0 ! ! D139 D(46,17,18,38) -51.7007 -DE/DX = 0.0 ! ! D140 D(47,17,18,19) 73.053 -DE/DX = 0.0 ! ! D141 D(47,17,18,37) -50.8571 -DE/DX = 0.0 ! ! D142 D(47,17,18,38) -166.7299 -DE/DX = 0.0 ! ! D143 D(13,17,46,48) 114.4679 -DE/DX = 0.0 ! ! D144 D(18,17,46,48) -125.7566 -DE/DX = 0.0 ! ! D145 D(47,17,46,48) -8.8864 -DE/DX = 0.0 ! ! D146 D(13,17,47,49) -134.4325 -DE/DX = 0.0 ! ! D147 D(18,17,47,49) 99.2587 -DE/DX = 0.0 ! ! D148 D(46,17,47,49) -15.4356 -DE/DX = 0.0 ! ! D149 D(17,18,19,20) 61.6505 -DE/DX = 0.0 ! ! D150 D(17,18,19,39) -60.5398 -DE/DX = 0.0 ! ! D151 D(17,18,19,40) -178.5156 -DE/DX = 0.0 ! ! D152 D(37,18,19,20) -175.9407 -DE/DX = 0.0 ! ! D153 D(37,18,19,39) 61.8691 -DE/DX = 0.0 ! ! D154 D(37,18,19,40) -56.1068 -DE/DX = 0.0 ! ! D155 D(38,18,19,20) -58.266 -DE/DX = 0.0 ! ! D156 D(38,18,19,39) 179.5437 -DE/DX = 0.0 ! ! D157 D(38,18,19,40) 61.5678 -DE/DX = 0.0 ! ! D158 D(18,19,20,12) -56.7064 -DE/DX = 0.0 ! ! D159 D(18,19,20,41) 178.9768 -DE/DX = 0.0 ! ! D160 D(18,19,20,42) 63.2626 -DE/DX = 0.0 ! ! D161 D(39,19,20,12) 65.08 -DE/DX = 0.0 ! ! D162 D(39,19,20,41) -59.2369 -DE/DX = 0.0 ! ! D163 D(39,19,20,42) -174.951 -DE/DX = 0.0 ! ! D164 D(40,19,20,12) -176.7071 -DE/DX = 0.0 ! ! D165 D(40,19,20,41) 58.9761 -DE/DX = 0.0 ! ! D166 D(40,19,20,42) -56.7381 -DE/DX = 0.0 ! ! D167 D(17,46,48,49) 36.6138 -DE/DX = 0.0 ! ! D168 D(17,46,48,50) -84.5417 -DE/DX = 0.0 ! ! D169 D(17,46,48,51) 156.6583 -DE/DX = 0.0 ! ! D170 D(17,47,49,48) 41.4344 -DE/DX = 0.0 ! ! D171 D(17,47,49,52) -80.0186 -DE/DX = 0.0 ! ! D172 D(17,47,49,53) 161.6624 -DE/DX = 0.0 ! ! D173 D(46,48,49,47) -51.7556 -DE/DX = 0.0 ! ! D174 D(46,48,49,52) 69.6379 -DE/DX = 0.0 ! ! D175 D(46,48,49,53) -168.9045 -DE/DX = 0.0 ! ! D176 D(50,48,49,47) 68.902 -DE/DX = 0.0 ! ! D177 D(50,48,49,52) -169.7044 -DE/DX = 0.0 ! ! D178 D(50,48,49,53) -48.2469 -DE/DX = 0.0 ! ! D179 D(51,48,49,47) -168.8149 -DE/DX = 0.0 ! ! D180 D(51,48,49,52) -47.4214 -DE/DX = 0.0 ! ! D181 D(51,48,49,53) 74.0361 -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 2.700774 -1.044241 1.811494 2 6 0 1.796333 -1.798418 0.788155 3 6 0 3.336806 0.091923 0.973095 4 6 0 2.121543 -1.136997 -0.544612 5 6 0 3.542644 -0.594844 -0.425996 6 6 0 4.599503 -1.723918 -0.327238 7 6 0 4.016224 0.352577 -1.533046 8 6 0 2.416872 1.361907 0.926525 9 6 0 1.253606 -0.764725 -1.495959 10 1 0 1.650443 -0.277710 -2.382674 11 6 0 0.898428 1.125435 0.805760 12 6 0 0.020340 1.659991 -0.346661 13 6 0 -0.930139 0.539623 -0.951616 14 6 0 -0.241947 -0.815664 -1.384062 15 6 0 0.811558 2.324726 -1.493581 16 1 0 -1.289692 1.018429 -1.870430 17 6 0 -2.270673 0.250222 -0.179238 18 6 0 -2.954879 1.551025 0.280113 19 6 0 -2.021106 2.425540 1.114925 20 6 0 -0.817543 2.833375 0.273763 21 8 0 0.323002 0.599592 1.752437 22 1 0 3.480522 -1.695146 2.214504 23 1 0 2.123129 -0.657160 2.650124 24 1 0 0.740728 -1.723682 1.045627 25 1 0 2.044877 -2.865868 0.746101 26 1 0 4.300960 0.417866 1.381598 27 1 0 4.328778 -2.516155 0.372404 28 1 0 5.565852 -1.314288 -0.012223 29 1 0 4.735403 -2.187364 -1.309733 30 1 0 3.376843 1.224127 -1.662666 31 1 0 4.062686 -0.169609 -2.494686 32 1 0 5.024867 0.713855 -1.305499 33 1 0 2.530011 1.859049 1.896647 34 1 0 2.779539 2.055286 0.168492 35 1 0 -0.689052 -1.114157 -2.336788 36 1 0 -0.524633 -1.576593 -0.655884 37 1 0 -3.865961 1.297555 0.829008 38 1 0 -3.266923 2.113057 -0.612176 39 1 0 -1.704332 1.888770 2.012762 40 1 0 -2.555776 3.325201 1.441619 41 1 0 -0.139322 3.478248 0.846176 42 1 0 -1.179834 3.443998 -0.562974 43 1 0 1.508565 1.654422 -1.985790 44 1 0 1.371778 3.190680 -1.126706 45 1 0 0.113785 2.690254 -2.253260 46 16 0 -3.464440 -0.577077 -1.393425 47 16 0 -2.089701 -0.916394 1.285551 48 6 0 -3.579304 -2.214180 -0.584393 49 6 0 -3.546310 -1.968154 0.916868 50 1 0 -2.751491 -2.854905 -0.899078 51 1 0 -4.523536 -2.667035 -0.901562 52 1 0 -4.467997 -1.483630 1.251570 53 1 0 -3.414368 -2.899899 1.476220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182064 0.1782312 0.1624556 ********************************************************************** 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 -- -88.87137 -88.86937 -19.13352 -10.27227 -10.25335 Alpha occ. eigenvalues -- -10.21977 -10.21596 -10.20838 -10.20614 -10.19609 Alpha occ. eigenvalues -- -10.19338 -10.18759 -10.18497 -10.18455 -10.18242 Alpha occ. eigenvalues -- -10.17824 -10.17489 -10.17441 -10.17429 -10.17130 Alpha occ. eigenvalues -- -10.17110 -10.17066 -10.17032 -7.93259 -7.92928 Alpha occ. eigenvalues -- -5.89770 -5.89448 -5.89423 -5.89093 -5.88710 Alpha occ. eigenvalues -- -5.88387 -1.03574 -0.86165 -0.85551 -0.82397 Alpha occ. eigenvalues -- -0.78415 -0.77774 -0.75663 -0.75029 -0.72637 Alpha occ. eigenvalues -- -0.72497 -0.69850 -0.67521 -0.66798 -0.65348 Alpha occ. eigenvalues -- -0.64282 -0.61452 -0.59632 -0.58643 -0.58087 Alpha occ. eigenvalues -- -0.55210 -0.53140 -0.49949 -0.49288 -0.47859 Alpha occ. eigenvalues -- -0.47564 -0.47022 -0.46389 -0.45969 -0.45136 Alpha occ. eigenvalues -- -0.44778 -0.43379 -0.43222 -0.42717 -0.41771 Alpha occ. eigenvalues -- -0.41383 -0.40491 -0.39842 -0.39015 -0.38805 Alpha occ. eigenvalues -- -0.38554 -0.38129 -0.37527 -0.37196 -0.36551 Alpha occ. eigenvalues -- -0.36160 -0.35485 -0.35320 -0.35133 -0.34754 Alpha occ. eigenvalues -- -0.33889 -0.33378 -0.32788 -0.32617 -0.31985 Alpha occ. eigenvalues -- -0.31601 -0.30680 -0.30194 -0.30031 -0.28821 Alpha occ. eigenvalues -- -0.28452 -0.23614 -0.23394 -0.22402 -0.21979 Alpha virt. eigenvalues -- -0.01828 0.00514 0.02069 0.04563 0.06820 Alpha virt. eigenvalues -- 0.07923 0.08484 0.09673 0.10472 0.10722 Alpha virt. eigenvalues -- 0.11736 0.12000 0.12537 0.12727 0.13181 Alpha virt. eigenvalues -- 0.13676 0.14160 0.14865 0.15157 0.15263 Alpha virt. eigenvalues -- 0.16295 0.16477 0.17013 0.17390 0.17726 Alpha virt. eigenvalues -- 0.18136 0.18470 0.18707 0.19134 0.19353 Alpha virt. eigenvalues -- 0.19956 0.20573 0.20624 0.21066 0.21618 Alpha virt. eigenvalues -- 0.21779 0.22371 0.22645 0.23075 0.23620 Alpha virt. eigenvalues -- 0.24408 0.24688 0.24776 0.25722 0.26126 Alpha virt. eigenvalues -- 0.26761 0.27457 0.28069 0.28758 0.29848 Alpha virt. eigenvalues -- 0.30310 0.31631 0.32681 0.33461 0.34585 Alpha virt. eigenvalues -- 0.35652 0.36809 0.37696 0.39184 0.40451 Alpha virt. eigenvalues -- 0.40987 0.42884 0.44574 0.45206 0.45823 Alpha virt. eigenvalues -- 0.47199 0.48111 0.49460 0.49894 0.51195 Alpha virt. eigenvalues -- 0.52092 0.52672 0.53523 0.54370 0.55381 Alpha virt. eigenvalues -- 0.56326 0.56424 0.57035 0.57927 0.58335 Alpha virt. eigenvalues -- 0.58604 0.59887 0.60204 0.60435 0.61667 Alpha virt. eigenvalues -- 0.62651 0.63479 0.64320 0.64719 0.65085 Alpha virt. eigenvalues -- 0.65623 0.65836 0.66970 0.67605 0.68015 Alpha virt. eigenvalues -- 0.68595 0.69365 0.70095 0.70886 0.72103 Alpha virt. eigenvalues -- 0.72472 0.73271 0.73601 0.74675 0.75696 Alpha virt. eigenvalues -- 0.77084 0.77570 0.78844 0.79599 0.80354 Alpha virt. eigenvalues -- 0.81405 0.82200 0.82647 0.82736 0.83272 Alpha virt. eigenvalues -- 0.83516 0.84710 0.85167 0.85555 0.86087 Alpha virt. eigenvalues -- 0.86277 0.86829 0.86956 0.87459 0.88060 Alpha virt. eigenvalues -- 0.88472 0.88983 0.89366 0.89792 0.89997 Alpha virt. eigenvalues -- 0.90359 0.90718 0.91518 0.91899 0.92606 Alpha virt. eigenvalues -- 0.93232 0.93422 0.93699 0.94478 0.94611 Alpha virt. eigenvalues -- 0.95650 0.96082 0.96973 0.97377 0.97930 Alpha virt. eigenvalues -- 0.98135 0.98225 0.99637 1.00050 1.00622 Alpha virt. eigenvalues -- 1.02005 1.02548 1.03116 1.04723 1.05653 Alpha virt. eigenvalues -- 1.07338 1.07635 1.08325 1.09166 1.10871 Alpha virt. eigenvalues -- 1.11683 1.12791 1.13320 1.15470 1.17237 Alpha virt. eigenvalues -- 1.17721 1.20152 1.20558 1.22994 1.24795 Alpha virt. eigenvalues -- 1.28312 1.28756 1.29474 1.31251 1.33838 Alpha virt. eigenvalues -- 1.35321 1.38168 1.38772 1.41442 1.42016 Alpha virt. eigenvalues -- 1.43075 1.43988 1.44777 1.46286 1.47745 Alpha virt. eigenvalues -- 1.48785 1.50207 1.51162 1.51727 1.53279 Alpha virt. eigenvalues -- 1.55182 1.56509 1.58127 1.59402 1.61232 Alpha virt. eigenvalues -- 1.62825 1.63658 1.64919 1.66699 1.67488 Alpha virt. eigenvalues -- 1.69451 1.70448 1.71735 1.72095 1.72958 Alpha virt. eigenvalues -- 1.74328 1.74839 1.76295 1.76634 1.78045 Alpha virt. eigenvalues -- 1.79087 1.79523 1.80515 1.81582 1.82925 Alpha virt. eigenvalues -- 1.83174 1.84599 1.85069 1.85897 1.86268 Alpha virt. eigenvalues -- 1.87162 1.87520 1.89166 1.89989 1.90444 Alpha virt. eigenvalues -- 1.90729 1.91996 1.93173 1.93761 1.94375 Alpha virt. eigenvalues -- 1.95757 1.96121 1.96534 1.97211 1.98419 Alpha virt. eigenvalues -- 1.99836 2.00166 2.01304 2.02271 2.02795 Alpha virt. eigenvalues -- 2.04287 2.04961 2.05837 2.05925 2.06534 Alpha virt. eigenvalues -- 2.06687 2.07217 2.08071 2.08907 2.09789 Alpha virt. eigenvalues -- 2.11093 2.11985 2.12393 2.12814 2.13685 Alpha virt. eigenvalues -- 2.14132 2.14966 2.15271 2.15493 2.15916 Alpha virt. eigenvalues -- 2.18204 2.18352 2.18946 2.19726 2.20077 Alpha virt. eigenvalues -- 2.21266 2.22504 2.22969 2.25050 2.25703 Alpha virt. eigenvalues -- 2.26851 2.27859 2.28026 2.30256 2.31358 Alpha virt. eigenvalues -- 2.31675 2.31868 2.32146 2.33655 2.34363 Alpha virt. eigenvalues -- 2.36374 2.36982 2.38498 2.39334 2.39901 Alpha virt. eigenvalues -- 2.40315 2.40774 2.42142 2.43605 2.44927 Alpha virt. eigenvalues -- 2.45834 2.45935 2.47530 2.48302 2.49304 Alpha virt. eigenvalues -- 2.49591 2.50220 2.50720 2.51569 2.53442 Alpha virt. eigenvalues -- 2.54034 2.55279 2.55990 2.58619 2.59490 Alpha virt. eigenvalues -- 2.60490 2.61412 2.61655 2.62516 2.63845 Alpha virt. eigenvalues -- 2.64772 2.65730 2.66904 2.67168 2.67905 Alpha virt. eigenvalues -- 2.69172 2.69630 2.69731 2.71449 2.72262 Alpha virt. eigenvalues -- 2.73529 2.74052 2.74723 2.76130 2.76644 Alpha virt. eigenvalues -- 2.77195 2.78348 2.80106 2.80780 2.81089 Alpha virt. eigenvalues -- 2.82301 2.82622 2.83418 2.83947 2.84915 Alpha virt. eigenvalues -- 2.86178 2.87811 2.88031 2.88779 2.89434 Alpha virt. eigenvalues -- 2.89805 2.91003 2.91567 2.93350 2.94363 Alpha virt. eigenvalues -- 2.95748 2.97963 2.98635 3.00248 3.02441 Alpha virt. eigenvalues -- 3.03501 3.05938 3.09413 3.12316 3.13953 Alpha virt. eigenvalues -- 3.21110 3.23100 3.24834 3.26240 3.26740 Alpha virt. eigenvalues -- 3.28558 3.31845 3.32612 3.33416 3.34994 Alpha virt. eigenvalues -- 3.36308 3.38205 3.40038 3.43803 3.43977 Alpha virt. eigenvalues -- 3.44449 3.45351 3.46116 3.46653 3.46941 Alpha virt. eigenvalues -- 3.48141 3.49135 3.49639 3.50951 3.51856 Alpha virt. eigenvalues -- 3.52676 3.54811 3.55808 3.57825 3.58969 Alpha virt. eigenvalues -- 3.93461 4.00389 4.14025 4.25452 4.26570 Alpha virt. eigenvalues -- 4.36698 4.37544 4.42190 4.43392 4.49263 Alpha virt. eigenvalues -- 4.50583 4.56704 4.59304 4.62558 4.64002 Alpha virt. eigenvalues -- 4.66481 4.67591 4.77057 4.78449 4.85352 Alpha virt. eigenvalues -- 4.88109 4.88859 4.96095 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.195428 2 C -0.242399 3 C -0.067956 4 C 0.117303 5 C 0.016001 6 C -0.314758 7 C -0.330583 8 C -0.235801 9 C -0.176838 10 H 0.087606 11 C 0.442035 12 C -0.030868 13 C -0.019514 14 C -0.215691 15 C -0.329480 16 H 0.113538 17 C -0.290595 18 C -0.152967 19 C -0.186336 20 C -0.182149 21 O -0.486172 22 H 0.094011 23 H 0.111670 24 H 0.135896 25 H 0.102514 26 H 0.086949 27 H 0.107381 28 H 0.101886 29 H 0.104290 30 H 0.103167 31 H 0.106562 32 H 0.101699 33 H 0.127570 34 H 0.106469 35 H 0.110304 36 H 0.121094 37 H 0.109237 38 H 0.104480 39 H 0.124980 40 H 0.095674 41 H 0.099470 42 H 0.100950 43 H 0.109690 44 H 0.107571 45 H 0.107829 46 S 0.058437 47 S 0.113550 48 C -0.329423 49 C -0.345085 50 H 0.152288 51 H 0.152716 52 H 0.148032 53 H 0.149198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010253 2 C -0.003989 3 C 0.018993 4 C 0.117303 5 C 0.016001 6 C -0.001201 7 C -0.019156 8 C -0.001762 9 C -0.089232 11 C 0.442035 12 C -0.030868 13 C 0.094023 14 C 0.015707 15 C -0.004390 17 C -0.290595 18 C 0.060750 19 C 0.034317 20 C 0.018271 21 O -0.486172 46 S 0.058437 47 S 0.113550 48 C -0.024418 49 C -0.047856 Electronic spatial extent (au): = 7591.9042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3737 Y= 0.6988 Z= -1.3791 Tot= 2.0682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -146.7704 YY= -143.4988 ZZ= -162.2311 XY= 7.6031 XZ= -2.0681 YZ= -1.6205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0630 YY= 7.3346 ZZ= -11.3976 XY= 7.6031 XZ= -2.0681 YZ= -1.6205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3220 YYY= -4.6433 ZZZ= -1.3874 XYY= -28.9021 XXY= -25.7138 XXZ= 26.9727 XZZ= 9.6639 YZZ= 1.6441 YYZ= 7.9119 XYZ= 2.4326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6549.0517 YYYY= -2215.0921 ZZZZ= -1487.2583 XXXY= 159.7280 XXXZ= -58.6848 YYYX= 71.1685 YYYZ= -0.4605 ZZZX= -10.3503 ZZZY= -4.1132 XXYY= -1377.3410 XXZZ= -1374.9508 YYZZ= -610.5617 XXYZ= 2.7008 YYXZ= 12.9868 ZZXY= 9.7032 N-N= 2.573252096520D+03 E-N=-9.021997346425D+03 KE= 1.640902602426D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\19-M ar-2014\0\\#n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\ptf18\\0,1\C,-3.2387255538,0.7365824055, -1.3209073774\C,-3.5931166708,-0.7824389638,-1.3525563283\C,-2.4022694 633,0.8924524118,-0.026934875\C,-3.0768034522,-1.3065216147,-0.0190399 659\C,-3.0953155067,-0.1271419396,0.9485595007\C,-4.5346153933,0.33681 87738,1.287188912\C,-2.3707876641,-0.3174641015,2.2850773965\C,-0.8828 870395,0.5946738967,-0.2801360861\C,-2.3978088329,-2.4422584889,0.1955 039906\H,-2.0767806642,-2.6576018147,1.211128969\C,-0.5442967125,-0.56 72893829,-1.2347941308\C,0.2924407083,-1.8044698823,-0.8422152674\C,-0 .392077524,-3.1650646511,-1.2947880425\C,-1.8985603196,-3.3769721538,- 0.8669720837\C,0.638151119,-1.8879520957,0.6600631363\H,0.199128424,-3 .9097305254,-0.7482525352\C,-0.1815376518,-3.6045151775,-2.7914202701\ C,1.2723909498,-3.386270814,-3.2493396916\C,1.7308370141,-1.9451638026 ,-3.0333383418\C,1.6817350054,-1.6122535549,-1.5469984006\O,-0.8368769 162,-0.4402891004,-2.4188928929\H,-4.1362412275,1.3574113042,-1.264886 378\H,-2.6796142062,1.0377988507,-2.2060450161\H,-3.1404785631,-1.2882 530524,-2.2042907547\H,-4.6765848366,-0.9385550006,-1.4212212012\H,-2. 4587804158,1.9081983626,0.3826656292\H,-5.1829646662,0.4230824803,0.41 39012884\H,-4.5126602185,1.3122732842,1.7860538242\H,-5.0006134724,-0. 3797846505,1.971201777\H,-1.3236424393,-0.5948060102,2.176550871\H,-2. 8589531319,-1.0954425558,2.8817618713\H,-2.4079873288,0.6124016331,2.8 626810378\H,-0.4766637308,1.4781779225,-0.7855986396\H,-0.3593206048,0 .5022295894,0.6707838279\H,-1.9978100967,-4.4168307758,-0.5421145769\H ,-2.513833769,-3.2703468329,-1.7609717887\H,1.3622988038,-3.6839357859 ,-4.2976316806\H,1.9231940732,-4.0580289607,-2.6708703603\H,1.10171552 66,-1.259476227,-3.6065904346\H,2.7588004326,-1.8290135701,-3.39637141 93\H,2.0242476348,-0.5863724308,-1.3632697562\H,2.3953175549,-2.265759 2472,-1.0293358902\H,-0.2334581477,-1.9473992533,1.3036156352\H,1.2327 114438,-1.0224567315,0.9694722815\H,1.2455673216,-2.7792803819,0.84496 82032\S,-0.49496623,-5.4688264858,-2.8907171534\S,-1.3553981802,-2.789 8088344,-4.0152079746\C,-1.9880501889,-5.4346264326,-3.9477711098\C,-1 .7941188701,-4.3058295722,-4.9495739044\H,-2.8828033717,-5.2757579928, -3.3403110272\H,-2.0582910929,-6.4086713907,-4.441279502\H,-1.01055601 54,-4.5563562274,-5.6703810346\H,-2.7177458422,-4.0862044484,-5.494652 2601\\Version=ES64L-G09RevD.01\State=1-A\HF=-1651.8853226\RMSD=3.341e- 09\RMSF=1.018e-05\Dipole=0.0658607,0.0605698,0.8087411\Quadrupole=1.28 39445,-2.112773,0.8288285,3.3179385,3.749876,7.9141095\PG=C01 [X(C20H3 0O1S2)]\\@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 7 hours 33 minutes 41.4 seconds. File lengths (MBytes): RWF= 244 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 16:24:31 2014. 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" ----- ptf18 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2387255538,0.7365824055,-1.3209073774 C,0,-3.5931166708,-0.7824389638,-1.3525563283 C,0,-2.4022694633,0.8924524118,-0.026934875 C,0,-3.0768034522,-1.3065216147,-0.0190399659 C,0,-3.0953155067,-0.1271419396,0.9485595007 C,0,-4.5346153933,0.3368187738,1.287188912 C,0,-2.3707876641,-0.3174641015,2.2850773965 C,0,-0.8828870395,0.5946738967,-0.2801360861 C,0,-2.3978088329,-2.4422584889,0.1955039906 H,0,-2.0767806642,-2.6576018147,1.211128969 C,0,-0.5442967125,-0.5672893829,-1.2347941308 C,0,0.2924407083,-1.8044698823,-0.8422152674 C,0,-0.392077524,-3.1650646511,-1.2947880425 C,0,-1.8985603196,-3.3769721538,-0.8669720837 C,0,0.638151119,-1.8879520957,0.6600631363 H,0,0.199128424,-3.9097305254,-0.7482525352 C,0,-0.1815376518,-3.6045151775,-2.7914202701 C,0,1.2723909498,-3.386270814,-3.2493396916 C,0,1.7308370141,-1.9451638026,-3.0333383418 C,0,1.6817350054,-1.6122535549,-1.5469984006 O,0,-0.8368769162,-0.4402891004,-2.4188928929 H,0,-4.1362412275,1.3574113042,-1.264886378 H,0,-2.6796142062,1.0377988507,-2.2060450161 H,0,-3.1404785631,-1.2882530524,-2.2042907547 H,0,-4.6765848366,-0.9385550006,-1.4212212012 H,0,-2.4587804158,1.9081983626,0.3826656292 H,0,-5.1829646662,0.4230824803,0.4139012884 H,0,-4.5126602185,1.3122732842,1.7860538242 H,0,-5.0006134724,-0.3797846505,1.971201777 H,0,-1.3236424393,-0.5948060102,2.176550871 H,0,-2.8589531319,-1.0954425558,2.8817618713 H,0,-2.4079873288,0.6124016331,2.8626810378 H,0,-0.4766637308,1.4781779225,-0.7855986396 H,0,-0.3593206048,0.5022295894,0.6707838279 H,0,-1.9978100967,-4.4168307758,-0.5421145769 H,0,-2.513833769,-3.2703468329,-1.7609717887 H,0,1.3622988038,-3.6839357859,-4.2976316806 H,0,1.9231940732,-4.0580289607,-2.6708703603 H,0,1.1017155266,-1.259476227,-3.6065904346 H,0,2.7588004326,-1.8290135701,-3.3963714193 H,0,2.0242476348,-0.5863724308,-1.3632697562 H,0,2.3953175549,-2.2657592472,-1.0293358902 H,0,-0.2334581477,-1.9473992533,1.3036156352 H,0,1.2327114438,-1.0224567315,0.9694722815 H,0,1.2455673216,-2.7792803819,0.8449682032 S,0,-0.49496623,-5.4688264858,-2.8907171534 S,0,-1.3553981802,-2.7898088344,-4.0152079746 C,0,-1.9880501889,-5.4346264326,-3.9477711098 C,0,-1.7941188701,-4.3058295722,-4.9495739044 H,0,-2.8828033717,-5.2757579928,-3.3403110272 H,0,-2.0582910929,-6.4086713907,-4.441279502 H,0,-1.0105560154,-4.5563562274,-5.6703810346 H,0,-2.7177458422,-4.0862044484,-5.4946522601 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5487 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0894 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.523 calculate D2E/DX2 analytically ! ! R6 R(2,24) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,25) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.5721 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5689 calculate D2E/DX2 analytically ! ! R10 R(3,26) 1.0967 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5256 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.3405 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5497 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.5321 calculate D2E/DX2 analytically ! ! R15 R(6,27) 1.0911 calculate D2E/DX2 analytically ! ! R16 R(6,28) 1.0958 calculate D2E/DX2 analytically ! ! R17 R(6,29) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(7,30) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(7,31) 1.0953 calculate D2E/DX2 analytically ! ! R20 R(7,32) 1.0953 calculate D2E/DX2 analytically ! ! R21 R(8,11) 1.5415 calculate D2E/DX2 analytically ! ! R22 R(8,33) 1.0959 calculate D2E/DX2 analytically ! ! R23 R(8,34) 1.0895 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0867 calculate D2E/DX2 analytically ! ! R25 R(9,14) 1.5006 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.5443 calculate D2E/DX2 analytically ! ! R27 R(11,21) 1.2263 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.5889 calculate D2E/DX2 analytically ! ! R29 R(12,15) 1.5438 calculate D2E/DX2 analytically ! ! R30 R(12,20) 1.5697 calculate D2E/DX2 analytically ! ! R31 R(13,14) 1.5803 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.0967 calculate D2E/DX2 analytically ! ! R33 R(13,17) 1.574 calculate D2E/DX2 analytically ! ! R34 R(14,35) 1.0939 calculate D2E/DX2 analytically ! ! R35 R(14,36) 1.0905 calculate D2E/DX2 analytically ! ! R36 R(15,43) 1.0851 calculate D2E/DX2 analytically ! ! R37 R(15,44) 1.0947 calculate D2E/DX2 analytically ! ! R38 R(15,45) 1.0944 calculate D2E/DX2 analytically ! ! R39 R(17,18) 1.5399 calculate D2E/DX2 analytically ! ! R40 R(17,46) 1.8931 calculate D2E/DX2 analytically ! ! R41 R(17,47) 1.8813 calculate D2E/DX2 analytically ! ! R42 R(18,19) 1.5276 calculate D2E/DX2 analytically ! ! R43 R(18,37) 1.0934 calculate D2E/DX2 analytically ! ! R44 R(18,38) 1.0997 calculate D2E/DX2 analytically ! ! R45 R(19,20) 1.524 calculate D2E/DX2 analytically ! ! R46 R(19,39) 1.093 calculate D2E/DX2 analytically ! ! R47 R(19,40) 1.0964 calculate D2E/DX2 analytically ! ! R48 R(20,41) 1.097 calculate D2E/DX2 analytically ! ! R49 R(20,42) 1.0974 calculate D2E/DX2 analytically ! ! R50 R(46,48) 1.8297 calculate D2E/DX2 analytically ! ! R51 R(47,49) 1.8341 calculate D2E/DX2 analytically ! ! R52 R(48,49) 1.5216 calculate D2E/DX2 analytically ! ! R53 R(48,50) 1.0931 calculate D2E/DX2 analytically ! ! R54 R(48,51) 1.0942 calculate D2E/DX2 analytically ! ! R55 R(49,52) 1.0938 calculate D2E/DX2 analytically ! ! R56 R(49,53) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.7471 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 111.5697 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 111.673 calculate D2E/DX2 analytically ! ! A4 A(3,1,22) 110.0965 calculate D2E/DX2 analytically ! ! A5 A(3,1,23) 111.9531 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.8242 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 103.9028 calculate D2E/DX2 analytically ! ! A8 A(1,2,24) 111.9406 calculate D2E/DX2 analytically ! ! A9 A(1,2,25) 111.3612 calculate D2E/DX2 analytically ! ! A10 A(4,2,24) 112.584 calculate D2E/DX2 analytically ! ! A11 A(4,2,25) 109.921 calculate D2E/DX2 analytically ! ! A12 A(24,2,25) 107.1864 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 102.4202 calculate D2E/DX2 analytically ! ! A14 A(1,3,8) 111.6621 calculate D2E/DX2 analytically ! ! A15 A(1,3,26) 112.1764 calculate D2E/DX2 analytically ! ! A16 A(5,3,8) 113.8276 calculate D2E/DX2 analytically ! ! A17 A(5,3,26) 110.2566 calculate D2E/DX2 analytically ! ! A18 A(8,3,26) 106.6175 calculate D2E/DX2 analytically ! ! A19 A(2,4,5) 106.5706 calculate D2E/DX2 analytically ! ! A20 A(2,4,9) 127.1138 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 124.0281 calculate D2E/DX2 analytically ! ! A22 A(3,5,4) 95.8815 calculate D2E/DX2 analytically ! ! A23 A(3,5,6) 110.5399 calculate D2E/DX2 analytically ! ! A24 A(3,5,7) 114.4172 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 112.4144 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 116.8393 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 106.6054 calculate D2E/DX2 analytically ! ! A28 A(5,6,27) 113.6206 calculate D2E/DX2 analytically ! ! A29 A(5,6,28) 110.3265 calculate D2E/DX2 analytically ! ! A30 A(5,6,29) 109.6268 calculate D2E/DX2 analytically ! ! A31 A(27,6,28) 107.8121 calculate D2E/DX2 analytically ! ! A32 A(27,6,29) 107.3914 calculate D2E/DX2 analytically ! ! A33 A(28,6,29) 107.8638 calculate D2E/DX2 analytically ! ! A34 A(5,7,30) 113.5491 calculate D2E/DX2 analytically ! ! A35 A(5,7,31) 110.6524 calculate D2E/DX2 analytically ! ! A36 A(5,7,32) 109.7856 calculate D2E/DX2 analytically ! ! A37 A(30,7,31) 107.5814 calculate D2E/DX2 analytically ! ! A38 A(30,7,32) 107.5486 calculate D2E/DX2 analytically ! ! A39 A(31,7,32) 107.4937 calculate D2E/DX2 analytically ! ! A40 A(3,8,11) 117.1134 calculate D2E/DX2 analytically ! ! A41 A(3,8,33) 106.2838 calculate D2E/DX2 analytically ! ! A42 A(3,8,34) 109.9169 calculate D2E/DX2 analytically ! ! A43 A(11,8,33) 103.9236 calculate D2E/DX2 analytically ! ! A44 A(11,8,34) 111.7796 calculate D2E/DX2 analytically ! ! A45 A(33,8,34) 107.028 calculate D2E/DX2 analytically ! ! A46 A(4,9,10) 117.8464 calculate D2E/DX2 analytically ! ! A47 A(4,9,14) 125.6579 calculate D2E/DX2 analytically ! ! A48 A(10,9,14) 116.1042 calculate D2E/DX2 analytically ! ! A49 A(8,11,12) 124.4344 calculate D2E/DX2 analytically ! ! A50 A(8,11,21) 117.8737 calculate D2E/DX2 analytically ! ! A51 A(12,11,21) 117.2389 calculate D2E/DX2 analytically ! ! A52 A(11,12,13) 112.345 calculate D2E/DX2 analytically ! ! A53 A(11,12,15) 114.3323 calculate D2E/DX2 analytically ! ! A54 A(11,12,20) 105.5048 calculate D2E/DX2 analytically ! ! A55 A(13,12,15) 109.1074 calculate D2E/DX2 analytically ! ! A56 A(13,12,20) 110.9947 calculate D2E/DX2 analytically ! ! A57 A(15,12,20) 104.2024 calculate D2E/DX2 analytically ! ! A58 A(12,13,14) 116.641 calculate D2E/DX2 analytically ! ! A59 A(12,13,16) 101.9615 calculate D2E/DX2 analytically ! ! A60 A(12,13,17) 116.8911 calculate D2E/DX2 analytically ! ! A61 A(14,13,16) 106.7341 calculate D2E/DX2 analytically ! ! A62 A(14,13,17) 110.3339 calculate D2E/DX2 analytically ! ! A63 A(16,13,17) 102.2498 calculate D2E/DX2 analytically ! ! A64 A(9,14,13) 115.17 calculate D2E/DX2 analytically ! ! A65 A(9,14,35) 110.5888 calculate D2E/DX2 analytically ! ! A66 A(9,14,36) 109.3804 calculate D2E/DX2 analytically ! ! A67 A(13,14,35) 107.1182 calculate D2E/DX2 analytically ! ! A68 A(13,14,36) 107.6263 calculate D2E/DX2 analytically ! ! A69 A(35,14,36) 106.5713 calculate D2E/DX2 analytically ! ! A70 A(12,15,43) 113.5922 calculate D2E/DX2 analytically ! ! A71 A(12,15,44) 110.7272 calculate D2E/DX2 analytically ! ! A72 A(12,15,45) 109.4361 calculate D2E/DX2 analytically ! ! A73 A(43,15,44) 108.1776 calculate D2E/DX2 analytically ! ! A74 A(43,15,45) 107.5187 calculate D2E/DX2 analytically ! ! A75 A(44,15,45) 107.1417 calculate D2E/DX2 analytically ! ! A76 A(13,17,18) 111.6842 calculate D2E/DX2 analytically ! ! A77 A(13,17,46) 107.619 calculate D2E/DX2 analytically ! ! A78 A(13,17,47) 114.4668 calculate D2E/DX2 analytically ! ! A79 A(18,17,46) 106.2781 calculate D2E/DX2 analytically ! ! A80 A(18,17,47) 109.5308 calculate D2E/DX2 analytically ! ! A81 A(46,17,47) 106.8007 calculate D2E/DX2 analytically ! ! A82 A(17,18,19) 112.0248 calculate D2E/DX2 analytically ! ! A83 A(17,18,37) 108.914 calculate D2E/DX2 analytically ! ! A84 A(17,18,38) 108.4064 calculate D2E/DX2 analytically ! ! A85 A(19,18,37) 111.5736 calculate D2E/DX2 analytically ! ! A86 A(19,18,38) 108.9213 calculate D2E/DX2 analytically ! ! A87 A(37,18,38) 106.8186 calculate D2E/DX2 analytically ! ! A88 A(18,19,20) 109.531 calculate D2E/DX2 analytically ! ! A89 A(18,19,39) 110.1775 calculate D2E/DX2 analytically ! ! A90 A(18,19,40) 109.5425 calculate D2E/DX2 analytically ! ! A91 A(20,19,39) 110.8517 calculate D2E/DX2 analytically ! ! A92 A(20,19,40) 109.27 calculate D2E/DX2 analytically ! ! A93 A(39,19,40) 107.4314 calculate D2E/DX2 analytically ! ! A94 A(12,20,19) 116.0841 calculate D2E/DX2 analytically ! ! A95 A(12,20,41) 108.4005 calculate D2E/DX2 analytically ! ! A96 A(12,20,42) 106.9065 calculate D2E/DX2 analytically ! ! A97 A(19,20,41) 110.9506 calculate D2E/DX2 analytically ! ! A98 A(19,20,42) 108.0013 calculate D2E/DX2 analytically ! ! A99 A(41,20,42) 105.9538 calculate D2E/DX2 analytically ! ! A100 A(17,46,48) 98.4531 calculate D2E/DX2 analytically ! ! A101 A(17,47,49) 97.0476 calculate D2E/DX2 analytically ! ! A102 A(46,48,49) 106.8709 calculate D2E/DX2 analytically ! ! A103 A(46,48,50) 110.4643 calculate D2E/DX2 analytically ! ! A104 A(46,48,51) 107.2362 calculate D2E/DX2 analytically ! ! A105 A(49,48,50) 111.2466 calculate D2E/DX2 analytically ! ! A106 A(49,48,51) 111.8151 calculate D2E/DX2 analytically ! ! A107 A(50,48,51) 109.1161 calculate D2E/DX2 analytically ! ! A108 A(47,49,48) 107.9547 calculate D2E/DX2 analytically ! ! A109 A(47,49,52) 110.7139 calculate D2E/DX2 analytically ! ! A110 A(47,49,53) 106.8369 calculate D2E/DX2 analytically ! ! A111 A(48,49,52) 110.8097 calculate D2E/DX2 analytically ! ! A112 A(48,49,53) 111.6605 calculate D2E/DX2 analytically ! ! A113 A(52,49,53) 108.7988 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 6.32 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,24) -115.4309 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,25) 124.5954 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,4) -112.1752 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,24) 126.0739 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,25) 6.1002 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,4) 127.0753 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,24) 5.3243 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,25) -114.6493 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) -35.7238 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,8) 86.4558 calculate D2E/DX2 analytically ! ! D12 D(2,1,3,26) -153.9278 calculate D2E/DX2 analytically ! ! D13 D(22,1,3,5) 83.7827 calculate D2E/DX2 analytically ! ! D14 D(22,1,3,8) -154.0377 calculate D2E/DX2 analytically ! ! D15 D(22,1,3,26) -34.4213 calculate D2E/DX2 analytically ! ! D16 D(23,1,3,5) -156.2899 calculate D2E/DX2 analytically ! ! D17 D(23,1,3,8) -34.1104 calculate D2E/DX2 analytically ! ! D18 D(23,1,3,26) 85.506 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) 26.6826 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,9) -136.5144 calculate D2E/DX2 analytically ! ! D21 D(24,2,4,5) 148.0044 calculate D2E/DX2 analytically ! ! D22 D(24,2,4,9) -15.1926 calculate D2E/DX2 analytically ! ! D23 D(25,2,4,5) -92.581 calculate D2E/DX2 analytically ! ! D24 D(25,2,4,9) 104.2221 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,4) 50.0936 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,6) -66.5181 calculate D2E/DX2 analytically ! ! D27 D(1,3,5,7) 173.1338 calculate D2E/DX2 analytically ! ! D28 D(8,3,5,4) -70.6008 calculate D2E/DX2 analytically ! ! D29 D(8,3,5,6) 172.7876 calculate D2E/DX2 analytically ! ! D30 D(8,3,5,7) 52.4394 calculate D2E/DX2 analytically ! ! D31 D(26,3,5,4) 169.6488 calculate D2E/DX2 analytically ! ! D32 D(26,3,5,6) 53.0372 calculate D2E/DX2 analytically ! ! D33 D(26,3,5,7) -67.311 calculate D2E/DX2 analytically ! ! D34 D(1,3,8,11) -38.9958 calculate D2E/DX2 analytically ! ! D35 D(1,3,8,33) 76.548 calculate D2E/DX2 analytically ! ! D36 D(1,3,8,34) -167.9637 calculate D2E/DX2 analytically ! ! D37 D(5,3,8,11) 76.3698 calculate D2E/DX2 analytically ! ! D38 D(5,3,8,33) -168.0863 calculate D2E/DX2 analytically ! ! D39 D(5,3,8,34) -52.5981 calculate D2E/DX2 analytically ! ! D40 D(26,3,8,11) -161.8418 calculate D2E/DX2 analytically ! ! D41 D(26,3,8,33) -46.2979 calculate D2E/DX2 analytically ! ! D42 D(26,3,8,34) 69.1904 calculate D2E/DX2 analytically ! ! D43 D(2,4,5,3) -47.3256 calculate D2E/DX2 analytically ! ! D44 D(2,4,5,6) 67.7639 calculate D2E/DX2 analytically ! ! D45 D(2,4,5,7) -168.5144 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,3) 116.5243 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,6) -128.3863 calculate D2E/DX2 analytically ! ! D48 D(9,4,5,7) -4.6646 calculate D2E/DX2 analytically ! ! D49 D(2,4,9,10) 178.3578 calculate D2E/DX2 analytically ! ! D50 D(2,4,9,14) 5.8449 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,10) 17.8893 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,14) -154.6236 calculate D2E/DX2 analytically ! ! D53 D(3,5,6,27) 60.1879 calculate D2E/DX2 analytically ! ! D54 D(3,5,6,28) -61.013 calculate D2E/DX2 analytically ! ! D55 D(3,5,6,29) -179.6596 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,27) -45.6499 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,28) -166.8507 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,29) 74.5027 calculate D2E/DX2 analytically ! ! D59 D(7,5,6,27) -174.8953 calculate D2E/DX2 analytically ! ! D60 D(7,5,6,28) 63.9039 calculate D2E/DX2 analytically ! ! D61 D(7,5,6,29) -54.7427 calculate D2E/DX2 analytically ! ! D62 D(3,5,7,30) -54.4079 calculate D2E/DX2 analytically ! ! D63 D(3,5,7,31) -175.4993 calculate D2E/DX2 analytically ! ! D64 D(3,5,7,32) 66.0116 calculate D2E/DX2 analytically ! ! D65 D(4,5,7,30) 56.4369 calculate D2E/DX2 analytically ! ! D66 D(4,5,7,31) -64.6545 calculate D2E/DX2 analytically ! ! D67 D(4,5,7,32) 176.8563 calculate D2E/DX2 analytically ! ! D68 D(6,5,7,30) -176.9199 calculate D2E/DX2 analytically ! ! D69 D(6,5,7,31) 61.9887 calculate D2E/DX2 analytically ! ! D70 D(6,5,7,32) -56.5005 calculate D2E/DX2 analytically ! ! D71 D(3,8,11,12) -120.9953 calculate D2E/DX2 analytically ! ! D72 D(3,8,11,21) 66.9591 calculate D2E/DX2 analytically ! ! D73 D(33,8,11,12) 122.1656 calculate D2E/DX2 analytically ! ! D74 D(33,8,11,21) -49.8799 calculate D2E/DX2 analytically ! ! D75 D(34,8,11,12) 7.0814 calculate D2E/DX2 analytically ! ! D76 D(34,8,11,21) -164.9642 calculate D2E/DX2 analytically ! ! D77 D(4,9,14,13) 96.088 calculate D2E/DX2 analytically ! ! D78 D(4,9,14,35) -142.315 calculate D2E/DX2 analytically ! ! D79 D(4,9,14,36) -25.2428 calculate D2E/DX2 analytically ! ! D80 D(10,9,14,13) -76.5406 calculate D2E/DX2 analytically ! ! D81 D(10,9,14,35) 45.0564 calculate D2E/DX2 analytically ! ! D82 D(10,9,14,36) 162.1286 calculate D2E/DX2 analytically ! ! D83 D(8,11,12,13) 132.1857 calculate D2E/DX2 analytically ! ! D84 D(8,11,12,15) 7.1356 calculate D2E/DX2 analytically ! ! D85 D(8,11,12,20) -106.7481 calculate D2E/DX2 analytically ! ! D86 D(21,11,12,13) -55.7226 calculate D2E/DX2 analytically ! ! D87 D(21,11,12,15) 179.2273 calculate D2E/DX2 analytically ! ! D88 D(21,11,12,20) 65.3436 calculate D2E/DX2 analytically ! ! D89 D(11,12,13,14) -51.8452 calculate D2E/DX2 analytically ! ! D90 D(11,12,13,16) -167.6659 calculate D2E/DX2 analytically ! ! D91 D(11,12,13,17) 81.8091 calculate D2E/DX2 analytically ! ! D92 D(15,12,13,14) 76.0233 calculate D2E/DX2 analytically ! ! D93 D(15,12,13,16) -39.7975 calculate D2E/DX2 analytically ! ! D94 D(15,12,13,17) -150.3225 calculate D2E/DX2 analytically ! ! D95 D(20,12,13,14) -169.7053 calculate D2E/DX2 analytically ! ! D96 D(20,12,13,16) 74.4739 calculate D2E/DX2 analytically ! ! D97 D(20,12,13,17) -36.0511 calculate D2E/DX2 analytically ! ! D98 D(11,12,15,43) 60.9491 calculate D2E/DX2 analytically ! ! D99 D(11,12,15,44) -61.0048 calculate D2E/DX2 analytically ! ! D100 D(11,12,15,45) -178.8902 calculate D2E/DX2 analytically ! ! D101 D(13,12,15,43) -65.7939 calculate D2E/DX2 analytically ! ! D102 D(13,12,15,44) 172.2522 calculate D2E/DX2 analytically ! ! D103 D(13,12,15,45) 54.3668 calculate D2E/DX2 analytically ! ! D104 D(20,12,15,43) 175.599 calculate D2E/DX2 analytically ! ! D105 D(20,12,15,44) 53.6451 calculate D2E/DX2 analytically ! ! D106 D(20,12,15,45) -64.2403 calculate D2E/DX2 analytically ! ! D107 D(11,12,20,19) -78.4687 calculate D2E/DX2 analytically ! ! D108 D(11,12,20,41) 47.1521 calculate D2E/DX2 analytically ! ! D109 D(11,12,20,42) 160.9724 calculate D2E/DX2 analytically ! ! D110 D(13,12,20,19) 43.4729 calculate D2E/DX2 analytically ! ! D111 D(13,12,20,41) 169.0938 calculate D2E/DX2 analytically ! ! D112 D(13,12,20,42) -77.086 calculate D2E/DX2 analytically ! ! D113 D(15,12,20,19) 160.7822 calculate D2E/DX2 analytically ! ! D114 D(15,12,20,41) -73.5969 calculate D2E/DX2 analytically ! ! D115 D(15,12,20,42) 40.2233 calculate D2E/DX2 analytically ! ! D116 D(12,13,14,9) -14.713 calculate D2E/DX2 analytically ! ! D117 D(12,13,14,35) -138.1687 calculate D2E/DX2 analytically ! ! D118 D(12,13,14,36) 107.5645 calculate D2E/DX2 analytically ! ! D119 D(16,13,14,9) 98.4255 calculate D2E/DX2 analytically ! ! D120 D(16,13,14,35) -25.0303 calculate D2E/DX2 analytically ! ! D121 D(16,13,14,36) -139.297 calculate D2E/DX2 analytically ! ! D122 D(17,13,14,9) -151.2277 calculate D2E/DX2 analytically ! ! D123 D(17,13,14,35) 85.3165 calculate D2E/DX2 analytically ! ! D124 D(17,13,14,36) -28.9503 calculate D2E/DX2 analytically ! ! D125 D(12,13,17,18) 42.5486 calculate D2E/DX2 analytically ! ! D126 D(12,13,17,46) 158.8296 calculate D2E/DX2 analytically ! ! D127 D(12,13,17,47) -82.6351 calculate D2E/DX2 analytically ! ! D128 D(14,13,17,18) 178.9435 calculate D2E/DX2 analytically ! ! D129 D(14,13,17,46) -64.7755 calculate D2E/DX2 analytically ! ! D130 D(14,13,17,47) 53.7598 calculate D2E/DX2 analytically ! ! D131 D(16,13,17,18) -67.8105 calculate D2E/DX2 analytically ! ! D132 D(16,13,17,46) 48.4705 calculate D2E/DX2 analytically ! ! D133 D(16,13,17,47) 167.0058 calculate D2E/DX2 analytically ! ! D134 D(13,17,18,19) -54.8238 calculate D2E/DX2 analytically ! ! D135 D(13,17,18,37) -178.7339 calculate D2E/DX2 analytically ! ! D136 D(13,17,18,38) 65.3932 calculate D2E/DX2 analytically ! ! D137 D(46,17,18,19) -171.9177 calculate D2E/DX2 analytically ! ! D138 D(46,17,18,37) 64.1721 calculate D2E/DX2 analytically ! ! D139 D(46,17,18,38) -51.7007 calculate D2E/DX2 analytically ! ! D140 D(47,17,18,19) 73.053 calculate D2E/DX2 analytically ! ! D141 D(47,17,18,37) -50.8571 calculate D2E/DX2 analytically ! ! D142 D(47,17,18,38) -166.7299 calculate D2E/DX2 analytically ! ! D143 D(13,17,46,48) 114.4679 calculate D2E/DX2 analytically ! ! D144 D(18,17,46,48) -125.7566 calculate D2E/DX2 analytically ! ! D145 D(47,17,46,48) -8.8864 calculate D2E/DX2 analytically ! ! D146 D(13,17,47,49) -134.4325 calculate D2E/DX2 analytically ! ! D147 D(18,17,47,49) 99.2587 calculate D2E/DX2 analytically ! ! D148 D(46,17,47,49) -15.4356 calculate D2E/DX2 analytically ! ! D149 D(17,18,19,20) 61.6505 calculate D2E/DX2 analytically ! ! D150 D(17,18,19,39) -60.5398 calculate D2E/DX2 analytically ! ! D151 D(17,18,19,40) -178.5156 calculate D2E/DX2 analytically ! ! D152 D(37,18,19,20) -175.9407 calculate D2E/DX2 analytically ! ! D153 D(37,18,19,39) 61.8691 calculate D2E/DX2 analytically ! ! D154 D(37,18,19,40) -56.1068 calculate D2E/DX2 analytically ! ! D155 D(38,18,19,20) -58.266 calculate D2E/DX2 analytically ! ! D156 D(38,18,19,39) 179.5437 calculate D2E/DX2 analytically ! ! D157 D(38,18,19,40) 61.5678 calculate D2E/DX2 analytically ! ! D158 D(18,19,20,12) -56.7064 calculate D2E/DX2 analytically ! ! D159 D(18,19,20,41) 178.9768 calculate D2E/DX2 analytically ! ! D160 D(18,19,20,42) 63.2626 calculate D2E/DX2 analytically ! ! D161 D(39,19,20,12) 65.08 calculate D2E/DX2 analytically ! ! D162 D(39,19,20,41) -59.2369 calculate D2E/DX2 analytically ! ! D163 D(39,19,20,42) -174.951 calculate D2E/DX2 analytically ! ! D164 D(40,19,20,12) -176.7071 calculate D2E/DX2 analytically ! ! D165 D(40,19,20,41) 58.9761 calculate D2E/DX2 analytically ! ! D166 D(40,19,20,42) -56.7381 calculate D2E/DX2 analytically ! ! D167 D(17,46,48,49) 36.6138 calculate D2E/DX2 analytically ! ! D168 D(17,46,48,50) -84.5417 calculate D2E/DX2 analytically ! ! D169 D(17,46,48,51) 156.6583 calculate D2E/DX2 analytically ! ! D170 D(17,47,49,48) 41.4344 calculate D2E/DX2 analytically ! ! D171 D(17,47,49,52) -80.0186 calculate D2E/DX2 analytically ! ! D172 D(17,47,49,53) 161.6624 calculate D2E/DX2 analytically ! ! D173 D(46,48,49,47) -51.7556 calculate D2E/DX2 analytically ! ! D174 D(46,48,49,52) 69.6379 calculate D2E/DX2 analytically ! ! D175 D(46,48,49,53) -168.9045 calculate D2E/DX2 analytically ! ! D176 D(50,48,49,47) 68.902 calculate D2E/DX2 analytically ! ! D177 D(50,48,49,52) -169.7044 calculate D2E/DX2 analytically ! ! D178 D(50,48,49,53) -48.2469 calculate D2E/DX2 analytically ! ! D179 D(51,48,49,47) -168.8149 calculate D2E/DX2 analytically ! ! D180 D(51,48,49,52) -47.4214 calculate D2E/DX2 analytically ! ! D181 D(51,48,49,53) 74.0361 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 2.700774 -1.044241 1.811494 2 6 0 1.796333 -1.798418 0.788155 3 6 0 3.336806 0.091923 0.973095 4 6 0 2.121543 -1.136997 -0.544612 5 6 0 3.542644 -0.594844 -0.425996 6 6 0 4.599503 -1.723918 -0.327238 7 6 0 4.016224 0.352577 -1.533046 8 6 0 2.416872 1.361907 0.926525 9 6 0 1.253606 -0.764725 -1.495959 10 1 0 1.650443 -0.277710 -2.382674 11 6 0 0.898428 1.125435 0.805760 12 6 0 0.020340 1.659991 -0.346661 13 6 0 -0.930139 0.539623 -0.951616 14 6 0 -0.241947 -0.815664 -1.384062 15 6 0 0.811558 2.324726 -1.493581 16 1 0 -1.289692 1.018429 -1.870430 17 6 0 -2.270673 0.250222 -0.179238 18 6 0 -2.954879 1.551025 0.280113 19 6 0 -2.021106 2.425540 1.114925 20 6 0 -0.817543 2.833375 0.273763 21 8 0 0.323002 0.599592 1.752437 22 1 0 3.480522 -1.695146 2.214504 23 1 0 2.123129 -0.657160 2.650124 24 1 0 0.740728 -1.723682 1.045627 25 1 0 2.044877 -2.865868 0.746101 26 1 0 4.300960 0.417866 1.381598 27 1 0 4.328778 -2.516155 0.372404 28 1 0 5.565852 -1.314288 -0.012223 29 1 0 4.735403 -2.187364 -1.309733 30 1 0 3.376843 1.224127 -1.662666 31 1 0 4.062686 -0.169609 -2.494686 32 1 0 5.024867 0.713855 -1.305499 33 1 0 2.530011 1.859049 1.896647 34 1 0 2.779539 2.055286 0.168492 35 1 0 -0.689052 -1.114157 -2.336788 36 1 0 -0.524633 -1.576593 -0.655884 37 1 0 -3.865961 1.297555 0.829008 38 1 0 -3.266923 2.113057 -0.612176 39 1 0 -1.704332 1.888770 2.012762 40 1 0 -2.555776 3.325201 1.441619 41 1 0 -0.139322 3.478248 0.846176 42 1 0 -1.179834 3.443998 -0.562974 43 1 0 1.508565 1.654422 -1.985790 44 1 0 1.371778 3.190680 -1.126706 45 1 0 0.113785 2.690254 -2.253260 46 16 0 -3.464440 -0.577077 -1.393425 47 16 0 -2.089701 -0.916394 1.285551 48 6 0 -3.579304 -2.214180 -0.584393 49 6 0 -3.546310 -1.968154 0.916868 50 1 0 -2.751491 -2.854905 -0.899078 51 1 0 -4.523536 -2.667035 -0.901562 52 1 0 -4.467997 -1.483630 1.251570 53 1 0 -3.414368 -2.899899 1.476220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182064 0.1782312 0.1624556 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 2573.3342788864 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 = 2573.2520965200 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= 1.46D-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= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2913 633. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 2899 755. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88532259 A.U. after 1 cycles NFock= 1 Conv=0.27D-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= 7.51D+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= 1.22D-01 1.42D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 9.02D-04 1.17D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 3.30D-06 5.41D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.19D-08 2.74D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 3.41D-11 1.51D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 1.42D-13 6.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 = 167.5993 Anisotropy = 19.8834 XX= 165.1053 YX= 13.1075 ZX= 0.3843 XY= 14.9276 YY= 168.0785 ZY= -0.3970 XZ= 4.6627 YZ= -0.4863 ZZ= 169.6141 Eigenvalues: 152.2235 169.7194 180.8549 2 C Isotropic = 163.7599 Anisotropy = 20.9524 XX= 150.7891 YX= 1.3816 ZX= 4.2395 XY= 13.5193 YY= 163.1091 ZY= -0.4392 XZ= 0.6207 YZ= -3.4354 ZZ= 177.3815 Eigenvalues: 146.9809 166.5707 177.7282 3 C Isotropic = 137.1284 Anisotropy = 22.3286 XX= 133.6463 YX= -4.1243 ZX= -2.2012 XY= 6.3617 YY= 131.3159 ZY= 10.0528 XZ= 3.3253 YZ= 11.3252 ZZ= 146.4232 Eigenvalues: 125.7125 133.6587 152.0142 4 C Isotropic = 44.1618 Anisotropy = 140.8560 XX= 3.8975 YX= -40.6423 ZX= 31.9219 XY= -31.7427 YY= 93.6235 ZY= 61.6987 XZ= 26.1654 YZ= 69.8575 ZZ= 34.9644 Eigenvalues: -46.8680 41.2876 138.0658 5 C Isotropic = 142.4950 Anisotropy = 10.0444 XX= 141.0646 YX= 11.4228 ZX= -7.0048 XY= 1.6862 YY= 140.9563 ZY= 5.0823 XZ= -3.8543 YZ= 2.5931 ZZ= 145.4643 Eigenvalues: 131.3910 146.9028 149.1913 6 C Isotropic = 165.6584 Anisotropy = 39.7094 XX= 172.6220 YX= -20.4411 ZX= 1.1508 XY= -18.9465 YY= 172.1503 ZY= -1.2765 XZ= 0.0576 YZ= -1.5198 ZZ= 152.2028 Eigenvalues: 151.7920 153.0518 192.1313 7 C Isotropic = 169.5832 Anisotropy = 25.4110 XX= 165.4920 YX= 4.6645 ZX= -10.3206 XY= -4.0348 YY= 173.2363 ZY= -11.7302 XZ= -5.6100 YZ= -14.7993 ZZ= 170.0213 Eigenvalues: 154.8362 167.3895 186.5239 8 C Isotropic = 153.4426 Anisotropy = 21.8238 XX= 165.8545 YX= 0.0813 ZX= 9.3201 XY= -0.4085 YY= 150.6636 ZY= 17.4031 XZ= 3.4041 YZ= 2.6284 ZZ= 143.8095 Eigenvalues: 135.7111 156.6248 167.9918 9 C Isotropic = 71.9498 Anisotropy = 140.2214 XX= 31.6646 YX= -25.4176 ZX= 40.0038 XY= -25.4214 YY= 129.8415 ZY= 70.5277 XZ= 40.4224 YZ= 55.1200 ZZ= 54.3432 Eigenvalues: -22.7306 73.1492 165.4307 10 H Isotropic = 25.7502 Anisotropy = 6.1222 XX= 29.3668 YX= -0.9614 ZX= 2.2850 XY= -1.5947 YY= 23.6865 ZY= 0.8797 XZ= 0.2244 YZ= 1.1569 ZZ= 24.1972 Eigenvalues: 22.4342 24.9847 29.8316 11 C Isotropic = -20.8796 Anisotropy = 182.8624 XX= -81.5058 YX= -25.3690 ZX= -7.1986 XY= -24.2691 YY= 65.0431 ZY= 68.3419 XZ= -2.8838 YZ= 68.7927 ZZ= -46.1763 Eigenvalues: -88.5967 -75.0709 101.0286 12 C Isotropic = 137.1615 Anisotropy = 16.5000 XX= 137.3758 YX= -1.3797 ZX= 11.8930 XY= -0.4504 YY= 137.4369 ZY= -3.1369 XZ= 10.2400 YZ= 2.6156 ZZ= 136.6717 Eigenvalues: 125.9340 137.3889 148.1615 13 C Isotropic = 126.2305 Anisotropy = 27.2055 XX= 138.0645 YX= 10.3695 ZX= 6.5028 XY= 9.4707 YY= 124.9929 ZY= 3.1996 XZ= 0.8711 YZ= 5.1926 ZZ= 115.6342 Eigenvalues: 114.0277 120.2964 144.3675 14 C Isotropic = 159.5922 Anisotropy = 26.3009 XX= 168.9110 YX= -1.0803 ZX= -10.7078 XY= -1.5204 YY= 167.6516 ZY= 8.1967 XZ= -13.6330 YZ= 12.9685 ZZ= 142.2141 Eigenvalues: 134.7592 166.8913 177.1261 15 C Isotropic = 158.4519 Anisotropy = 33.8605 XX= 164.0558 YX= 3.8452 ZX= -9.3112 XY= 8.6417 YY= 150.4198 ZY= -16.5218 XZ= -14.0698 YZ= -11.8786 ZZ= 160.8802 Eigenvalues: 140.3808 153.9494 181.0256 16 H Isotropic = 29.1910 Anisotropy = 4.2340 XX= 30.4104 YX= 2.4048 ZX= 1.2112 XY= 2.8595 YY= 27.5890 ZY= -1.9224 XZ= 0.5167 YZ= -1.8177 ZZ= 29.5736 Eigenvalues: 25.0786 30.4808 32.0136 17 C Isotropic = 98.8951 Anisotropy = 46.1277 XX= 82.6170 YX= 9.7064 ZX= 20.7788 XY= 18.1768 YY= 95.6999 ZY= -16.2399 XZ= 23.4534 YZ= -7.1064 ZZ= 118.3685 Eigenvalues: 62.5980 104.4404 129.6469 18 C Isotropic = 144.0536 Anisotropy = 24.1770 XX= 135.2435 YX= -0.7976 ZX= 0.4546 XY= 2.3586 YY= 157.6374 ZY= 4.9720 XZ= 4.0494 YZ= 9.2984 ZZ= 139.2800 Eigenvalues: 133.9422 138.0471 160.1716 19 C Isotropic = 167.9977 Anisotropy = 11.5462 XX= 170.0219 YX= 5.2083 ZX= -0.6993 XY= 2.5397 YY= 171.9678 ZY= 4.7728 XZ= -0.1464 YZ= 3.4939 ZZ= 162.0034 Eigenvalues: 160.1831 168.1148 175.6952 20 C Isotropic = 150.8234 Anisotropy = 26.5380 XX= 152.2730 YX= -3.3665 ZX= -13.3868 XY= -15.3885 YY= 148.6198 ZY= -5.7641 XZ= -18.4178 YZ= -3.6941 ZZ= 151.5775 Eigenvalues: 130.4799 153.4749 168.5155 21 O Isotropic = -254.3295 Anisotropy = 880.9423 XX= -411.6561 YX= -182.9140 ZX= 123.1183 XY= -132.4839 YY= 124.5413 ZY= 383.0883 XZ= 143.3591 YZ= 414.6840 ZZ= -475.8737 Eigenvalues: -775.4270 -320.5269 332.9653 22 H Isotropic = 29.9186 Anisotropy = 10.1567 XX= 30.2222 YX= -3.3129 ZX= 2.9761 XY= -3.1013 YY= 28.5566 ZY= -3.7115 XZ= 3.1983 YZ= -3.7596 ZZ= 30.9769 Eigenvalues: 25.5746 27.4913 36.6897 23 H Isotropic = 29.2659 Anisotropy = 7.8623 XX= 29.1036 YX= -1.7144 ZX= -1.8137 XY= -2.0688 YY= 25.3317 ZY= 0.2487 XZ= -2.6995 YZ= 0.7980 ZZ= 33.3626 Eigenvalues: 24.5279 28.7624 34.5075 24 H Isotropic = 29.1342 Anisotropy = 11.1404 XX= 36.5530 YX= -0.5719 ZX= 0.5724 XY= -0.0103 YY= 25.4313 ZY= -1.2114 XZ= -0.4757 YZ= -1.1460 ZZ= 25.4183 Eigenvalues: 24.2437 26.5977 36.5612 25 H Isotropic = 29.7397 Anisotropy = 9.7209 XX= 28.2068 YX= -0.4881 ZX= 0.4948 XY= -0.4000 YY= 36.1170 ZY= -1.3942 XZ= 0.4722 YZ= -0.4373 ZZ= 24.8952 Eigenvalues: 24.7628 28.2359 36.2202 26 H Isotropic = 29.7527 Anisotropy = 8.0346 XX= 33.0633 YX= 0.7552 ZX= 2.8854 XY= 1.5849 YY= 28.1274 ZY= 1.5559 XZ= 3.6696 YZ= 1.4200 ZZ= 28.0673 Eigenvalues: 26.0607 28.0882 35.1091 27 H Isotropic = 30.2238 Anisotropy = 8.0910 XX= 29.6809 YX= -3.6106 ZX= -1.2289 XY= -2.8739 YY= 32.9750 ZY= -3.9816 XZ= -2.2897 YZ= -2.9100 ZZ= 28.0154 Eigenvalues: 24.3597 30.6938 35.6178 28 H Isotropic = 30.8286 Anisotropy = 10.0859 XX= 37.1447 YX= -0.5478 ZX= 1.5719 XY= -2.1369 YY= 27.8491 ZY= -0.4048 XZ= 1.3357 YZ= -0.1836 ZZ= 27.4922 Eigenvalues: 27.2556 27.6777 37.5526 29 H Isotropic = 30.7820 Anisotropy = 9.7575 XX= 29.4960 YX= -3.6031 ZX= -2.9193 XY= -3.8615 YY= 31.5963 ZY= 3.9878 XZ= -2.1254 YZ= 2.6198 ZZ= 31.2536 Eigenvalues: 26.6688 28.3901 37.2870 30 H Isotropic = 30.0944 Anisotropy = 8.4824 XX= 31.0778 YX= -3.3201 ZX= -1.3570 XY= -4.1363 YY= 32.1242 ZY= -2.7766 XZ= -0.1536 YZ= -3.1421 ZZ= 27.0812 Eigenvalues: 24.7515 29.7823 35.7494 31 H Isotropic = 30.5400 Anisotropy = 8.4665 XX= 29.0680 YX= -0.6971 ZX= -2.5040 XY= -0.4843 YY= 27.2244 ZY= 0.6996 XZ= -2.0345 YZ= 1.1010 ZZ= 35.3277 Eigenvalues: 27.0422 28.3935 36.1844 32 H Isotropic = 30.7703 Anisotropy = 9.6648 XX= 35.2827 YX= 3.1849 ZX= -1.2273 XY= 3.5103 YY= 29.2576 ZY= -1.5979 XZ= -1.7356 YZ= -1.7212 ZZ= 27.7708 Eigenvalues: 26.6308 28.4667 37.2135 33 H Isotropic = 30.1630 Anisotropy = 8.7137 XX= 28.8211 YX= 0.0404 ZX= 2.3420 XY= 0.5679 YY= 31.3429 ZY= 6.0484 XZ= 1.0748 YZ= 3.6418 ZZ= 30.3250 Eigenvalues: 25.5892 28.9277 35.9721 34 H Isotropic = 28.9289 Anisotropy = 4.0241 XX= 28.4917 YX= -0.5081 ZX= 0.1026 XY= -0.9425 YY= 30.6916 ZY= -2.1158 XZ= 2.0439 YZ= -0.6925 ZZ= 27.6034 Eigenvalues: 26.7048 28.4703 31.6117 35 H Isotropic = 28.9366 Anisotropy = 7.5567 XX= 30.2359 YX= 0.2067 ZX= 1.2433 XY= 0.9853 YY= 25.2980 ZY= 5.1920 XZ= 0.7518 YZ= 3.6272 ZZ= 31.2761 Eigenvalues: 22.9594 29.8761 33.9745 36 H Isotropic = 28.8302 Anisotropy = 8.1216 XX= 33.4853 YX= 0.4350 ZX= -3.0361 XY= 1.0881 YY= 27.1420 ZY= -2.3318 XZ= -1.1796 YZ= -1.4500 ZZ= 25.8635 Eigenvalues: 24.3141 27.9320 34.2446 37 H Isotropic = 29.4685 Anisotropy = 6.6648 XX= 32.7804 YX= -0.4473 ZX= -2.7680 XY= -0.6449 YY= 29.8685 ZY= 1.5832 XZ= -2.5148 YZ= 1.3489 ZZ= 25.7567 Eigenvalues: 24.5878 29.9061 33.9117 38 H Isotropic = 29.8731 Anisotropy = 7.7577 XX= 29.7000 YX= -2.4813 ZX= 3.2633 XY= -2.7112 YY= 32.2858 ZY= -1.4566 XZ= 2.7915 YZ= -1.4447 ZZ= 27.6334 Eigenvalues: 25.4479 29.1264 35.0449 39 H Isotropic = 29.4008 Anisotropy = 4.4684 XX= 27.0020 YX= 0.3159 ZX= 0.1258 XY= -1.3342 YY= 28.8955 ZY= 0.0132 XZ= -0.1175 YZ= -1.0268 ZZ= 32.3049 Eigenvalues: 26.8711 28.9516 32.3797 40 H Isotropic = 30.3828 Anisotropy = 12.0278 XX= 29.7749 YX= -2.8425 ZX= -2.8909 XY= -3.4678 YY= 33.7263 ZY= 4.7077 XZ= -3.2698 YZ= 4.6997 ZZ= 27.6471 Eigenvalues: 24.6819 28.0651 38.4013 41 H Isotropic = 30.2294 Anisotropy = 6.9221 XX= 30.8810 YX= 2.0342 ZX= 0.0235 XY= 1.8538 YY= 32.5468 ZY= 2.7771 XZ= -0.7034 YZ= 3.9286 ZZ= 27.2603 Eigenvalues: 25.3784 30.4656 34.8441 42 H Isotropic = 30.5026 Anisotropy = 7.1969 XX= 29.7868 YX= -1.8062 ZX= -2.1387 XY= -2.3138 YY= 33.2186 ZY= -4.1446 XZ= -1.5692 YZ= -2.9339 ZZ= 28.5024 Eigenvalues: 25.1226 31.0847 35.3006 43 H Isotropic = 29.4171 Anisotropy = 8.3518 XX= 31.9145 YX= -4.4918 ZX= -2.5172 XY= -2.1834 YY= 29.7872 ZY= -1.3906 XZ= -3.7288 YZ= 0.3477 ZZ= 26.5497 Eigenvalues: 24.3503 28.9162 34.9850 44 H Isotropic = 30.4410 Anisotropy = 7.5456 XX= 31.6497 YX= 2.8778 ZX= 0.1866 XY= 2.9866 YY= 33.0298 ZY= -0.9192 XZ= -0.9875 YZ= -1.0637 ZZ= 26.6435 Eigenvalues: 26.4926 29.3589 35.4714 45 H Isotropic = 31.1229 Anisotropy = 7.3308 XX= 30.3314 YX= -0.4846 ZX= 0.6017 XY= -0.9260 YY= 30.2768 ZY= -4.3760 XZ= 1.1026 YZ= -3.8087 ZZ= 32.7605 Eigenvalues: 27.2409 30.1177 36.0101 46 S Isotropic = 366.1611 Anisotropy = 442.9701 XX= 350.6580 YX= 178.9017 ZX= 131.8311 XY= 206.0333 YY= 400.4731 ZY= 101.2194 XZ= 116.8398 YZ= 132.0675 ZZ= 347.3521 Eigenvalues: 178.6680 258.3408 661.4745 47 S Isotropic = 422.4070 Anisotropy = 329.9719 XX= 355.4032 YX= 139.9168 ZX= -8.6148 XY= 84.7574 YY= 475.8178 ZY= -136.0225 XZ= -59.2869 YZ= -152.4235 ZZ= 435.9999 Eigenvalues: 267.2252 357.6075 642.3883 48 C Isotropic = 148.0175 Anisotropy = 28.7822 XX= 121.1903 YX= 9.1428 ZX= 5.4155 XY= 18.5480 YY= 159.3859 ZY= -10.2236 XZ= 18.6805 YZ= 5.8721 ZZ= 163.4763 Eigenvalues: 113.7374 163.1095 167.2056 49 C Isotropic = 146.3664 Anisotropy = 34.7676 XX= 137.6884 YX= 32.6057 ZX= 8.7255 XY= 24.1361 YY= 133.9721 ZY= 2.8891 XZ= 7.3774 YZ= -15.5171 ZZ= 167.4387 Eigenvalues: 105.7401 163.8143 169.5448 50 H Isotropic = 28.6269 Anisotropy = 9.0727 XX= 26.6081 YX= -1.7546 ZX= -1.6140 XY= -1.7659 YY= 33.7320 ZY= 1.8944 XZ= -1.9200 YZ= 1.7584 ZZ= 25.5406 Eigenvalues: 24.2063 26.9990 34.6754 51 H Isotropic = 28.8051 Anisotropy = 13.6409 XX= 30.3656 YX= 6.6546 ZX= 2.3871 XY= 6.5384 YY= 29.7128 ZY= 1.4418 XZ= 4.2111 YZ= 2.6564 ZZ= 26.3369 Eigenvalues: 23.1408 25.3754 37.8990 52 H Isotropic = 28.5854 Anisotropy = 11.8871 XX= 34.4958 YX= 2.0806 ZX= -4.4636 XY= 2.0214 YY= 24.8009 ZY= 0.6637 XZ= -3.9922 YZ= 1.2170 ZZ= 26.4596 Eigenvalues: 22.9640 26.2821 36.5101 53 H Isotropic = 28.7469 Anisotropy = 12.9301 XX= 25.2525 YX= 3.6231 ZX= -0.8833 XY= 3.3942 YY= 31.9600 ZY= -4.8887 XZ= -0.6844 YZ= -6.7222 ZZ= 29.0281 Eigenvalues: 22.9514 25.9222 37.3669 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= 2.00D+02 3.53D+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= 2.70D+01 6.13D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.91D-01 6.00D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 6.73D-04 1.90D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.05D-06 1.18D-04. 94 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 9.56D-10 2.14D-06. 5 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 8.56D-13 1.05D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.03D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 897 with 162 vectors. Isotropic polarizability for W= 0.000000 303.29 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.253297D+02 -0.293685D+02 0.456382D+01 2 0.258101D+02 -0.103617D+02 0.511176D+02 3 0.761267D+02 0.173779D+02 -0.112424D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.160047D+02 -0.629265D+02 0.778920D+02 2 0.383126D+02 0.110231D+02 0.130431D+03 3 0.357837D+02 -0.283225D+02 -0.270279D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.680090D+01 -0.218716D+01 -0.596316D+01 2 -0.218716D+01 0.979941D+01 -0.436027D+01 3 -0.596316D+01 -0.436027D+01 0.726991D+00 OR G Eigenvalues: -10.8898 3.0575 11.5578 Iso= -1.2418 Eigenvectors: (1) 0.840795 0.195293 0.504900 (2) -0.541195 0.325797 0.775219 (3) 0.013100 0.925050 -0.379620 w= 0.000000 a.u., Optical Rotation Beta= -1.2418 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -136.92 deg. AAT (total): -0.0384 -0.1139 -0.0521 0.1101 0.0862 -0.0397 0.0344 0.0117 0.0817 -0.0876 0.0416 -0.2723 0.2614 -0.0943 0.2693 0.2308 -0.1042 0.1583 0.0804 0.1852 -0.2059 -0.2057 -0.2945 0.5826 -0.0280 -0.1403 0.0912 -0.0038 0.0367 0.1052 0.1875 0.0593 -0.1687 -0.2358 -0.2339 -0.1717 -0.0308 -0.2253 0.2876 -0.0132 0.1644 -0.1192 0.0224 -0.0092 -0.1828 0.0296 0.0168 0.0314 0.0528 -0.0032 0.0163 0.0543 -0.0329 -0.0295 -0.0211 0.0940 0.0595 -0.0947 -0.0003 0.0634 -0.1055 -0.0040 0.0427 -0.2181 -0.2548 0.9071 0.3988 0.4927 -1.1720 0.0262 0.2267 -0.1937 0.0725 -0.1495 0.0788 -0.4236 0.0176 -0.2151 -0.1429 0.2831 0.0145 -0.0550 -0.1433 -0.1468 -0.1882 -0.0054 -0.0442 0.0956 -0.0353 0.0389 0.2269 0.8766 -1.2504 -0.9752 0.3273 -0.1659 0.7297 -0.6528 -0.3632 -0.1613 0.2668 0.2591 -0.6019 -0.5312 0.6006 -0.3646 -0.0876 0.4676 0.0262 0.0468 -0.0589 0.2044 0.1974 -0.1098 -0.1435 -0.0820 0.0326 -0.0912 0.1220 -0.0659 0.0003 -0.2329 0.4562 0.1592 -0.1893 0.1834 -0.0292 0.0087 0.0987 -0.1102 0.0392 -0.0987 -0.0425 0.1177 0.0853 -0.0120 -0.1104 -0.0100 0.1014 -0.0745 0.0186 -0.0358 0.0792 0.0221 0.2350 -0.2194 -0.1640 -0.1736 -0.1838 -0.5217 0.2052 0.4604 0.0003 -0.0389 0.0750 0.1034 -0.1160 0.0373 -0.0917 -0.0562 -0.0802 -0.0218 0.0505 -0.1373 -0.0807 0.0734 -0.0375 -0.0432 -0.0277 0.0563 0.0241 0.0633 0.0719 -0.1446 -0.0157 -0.0163 -0.0068 0.0341 0.1771 0.0506 0.1002 -1.4220 0.3259 1.7125 -0.3730 0.4688 -0.2411 0.2910 0.0296 -0.0284 0.0389 0.0861 0.0967 0.0158 -0.0496 -0.1264 -0.2141 -0.0174 0.0299 -0.0024 -0.0398 -0.0808 0.0392 -0.0284 0.2464 0.3541 -0.0389 0.0002 0.0378 -0.1058 -0.0953 -0.0168 -0.0980 0.0277 0.1152 0.0737 0.0185 0.0132 0.2323 0.1121 0.0002 -0.0081 -0.0902 -0.0245 -0.0732 0.0161 0.0554 -0.0242 0.0337 0.0798 -0.1090 0.0530 0.0005 -0.0875 -0.0213 -0.0061 0.0479 -0.2382 -0.3087 -0.2849 -0.0153 0.1107 0.3393 0.0712 0.2246 -0.3265 -0.0220 0.0772 0.0233 0.0355 -0.1863 -0.1278 -0.0172 -0.1671 0.1514 0.2115 0.2003 0.0162 0.0829 0.3320 -0.2256 0.0643 0.0175 0.0766 -0.1002 -0.1965 -0.3435 0.1582 -0.0111 0.0943 0.0035 -0.2033 0.0682 0.0639 0.2084 -0.0270 -0.1977 0.3135 -0.1371 -0.0816 0.2270 -0.1643 -0.0434 0.0546 0.1770 0.0305 -0.1458 -0.0063 0.0507 0.1870 -0.1221 -0.2123 0.0953 0.0440 0.0117 0.1183 -0.1397 0.0482 -0.1664 -0.1726 0.2529 -0.1288 0.0530 -0.0084 0.0109 0.1102 0.0655 -0.1567 0.0371 0.1252 0.0451 -0.0398 0.0193 0.1653 -0.0699 0.0361 0.1622 0.2221 -0.1815 0.0361 -0.0352 -0.0838 -0.0180 -0.0275 0.1039 0.1885 0.2266 -0.0656 -0.0023 0.0073 -0.0352 0.0460 -0.0855 -0.0222 -0.1532 -0.1381 0.2096 0.1245 0.0515 -0.1060 -0.2229 -0.0526 -0.0299 0.1360 0.0767 -0.0717 0.0764 0.0560 -0.2382 -0.1607 -0.0321 0.0212 0.0091 -0.0362 -0.0155 -0.0451 0.0616 0.1209 0.0754 0.0331 -0.0815 0.0263 0.1877 -0.1958 -0.0574 0.2304 0.0149 -0.0652 0.1185 -0.0735 -0.1274 -0.0704 0.1949 0.0030 -0.1163 -0.1494 0.0098 0.0017 0.1858 -0.0649 0.1482 0.0414 -0.0453 -0.0010 -0.1831 -0.1694 -0.2209 -0.1058 0.1087 -0.1233 -0.2341 0.1195 0.2185 0.0415 -0.0313 0.0174 -0.0874 0.0723 0.1089 0.1838 -0.0704 -0.1434 0.0074 0.2029 0.1353 -0.0724 0.4849 0.2002 -0.4463 -0.0159 0.6556 0.0586 -0.7895 0.0545 -0.2398 0.0525 -0.0871 0.2641 0.0954 0.1760 0.1795 -0.1072 -0.0437 0.2348 -0.1013 -0.0036 0.4065 -0.4848 -0.6499 -0.1758 0.0278 0.3196 -0.1971 -0.0267 -0.0231 -0.2462 0.5254 0.1607 0.1279 0.1101 0.0021 -0.0455 0.0332 -0.2405 -0.0356 -0.0258 0.5129 0.0267 -0.0938 -0.0962 0.0329 -0.0709 0.0494 -0.0121 0.0112 -0.1439 0.0100 0.1285 -0.0355 -0.0374 -0.0144 -0.3335 0.0313 -0.1489 -0.0886 0.0969 0.0828 0.0780 0.0479 0.0101 0.1685 -0.0252 0.1608 0.1812 -0.0577 -0.1176 -0.2294 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 -- -88.87137 -88.86937 -19.13352 -10.27227 -10.25335 Alpha occ. eigenvalues -- -10.21977 -10.21596 -10.20838 -10.20614 -10.19609 Alpha occ. eigenvalues -- -10.19338 -10.18759 -10.18497 -10.18455 -10.18242 Alpha occ. eigenvalues -- -10.17824 -10.17489 -10.17441 -10.17429 -10.17130 Alpha occ. eigenvalues -- -10.17110 -10.17066 -10.17032 -7.93259 -7.92928 Alpha occ. eigenvalues -- -5.89770 -5.89447 -5.89423 -5.89093 -5.88710 Alpha occ. eigenvalues -- -5.88387 -1.03574 -0.86165 -0.85551 -0.82397 Alpha occ. eigenvalues -- -0.78415 -0.77774 -0.75663 -0.75029 -0.72637 Alpha occ. eigenvalues -- -0.72497 -0.69850 -0.67521 -0.66798 -0.65348 Alpha occ. eigenvalues -- -0.64282 -0.61452 -0.59632 -0.58643 -0.58087 Alpha occ. eigenvalues -- -0.55210 -0.53140 -0.49949 -0.49288 -0.47859 Alpha occ. eigenvalues -- -0.47564 -0.47022 -0.46389 -0.45969 -0.45136 Alpha occ. eigenvalues -- -0.44778 -0.43379 -0.43222 -0.42717 -0.41771 Alpha occ. eigenvalues -- -0.41383 -0.40491 -0.39842 -0.39015 -0.38805 Alpha occ. eigenvalues -- -0.38554 -0.38129 -0.37527 -0.37196 -0.36551 Alpha occ. eigenvalues -- -0.36160 -0.35485 -0.35320 -0.35133 -0.34754 Alpha occ. eigenvalues -- -0.33889 -0.33378 -0.32788 -0.32617 -0.31985 Alpha occ. eigenvalues -- -0.31601 -0.30680 -0.30194 -0.30031 -0.28821 Alpha occ. eigenvalues -- -0.28452 -0.23614 -0.23394 -0.22402 -0.21979 Alpha virt. eigenvalues -- -0.01828 0.00514 0.02069 0.04563 0.06820 Alpha virt. eigenvalues -- 0.07923 0.08484 0.09673 0.10472 0.10722 Alpha virt. eigenvalues -- 0.11736 0.12000 0.12537 0.12727 0.13181 Alpha virt. eigenvalues -- 0.13676 0.14160 0.14865 0.15157 0.15263 Alpha virt. eigenvalues -- 0.16295 0.16477 0.17013 0.17390 0.17726 Alpha virt. eigenvalues -- 0.18136 0.18470 0.18707 0.19134 0.19353 Alpha virt. eigenvalues -- 0.19956 0.20573 0.20624 0.21066 0.21618 Alpha virt. eigenvalues -- 0.21779 0.22371 0.22645 0.23075 0.23620 Alpha virt. eigenvalues -- 0.24408 0.24688 0.24776 0.25722 0.26126 Alpha virt. eigenvalues -- 0.26761 0.27457 0.28069 0.28758 0.29848 Alpha virt. eigenvalues -- 0.30310 0.31631 0.32681 0.33461 0.34585 Alpha virt. eigenvalues -- 0.35652 0.36809 0.37696 0.39184 0.40451 Alpha virt. eigenvalues -- 0.40987 0.42884 0.44574 0.45206 0.45823 Alpha virt. eigenvalues -- 0.47199 0.48111 0.49460 0.49894 0.51195 Alpha virt. eigenvalues -- 0.52092 0.52672 0.53523 0.54370 0.55381 Alpha virt. eigenvalues -- 0.56326 0.56424 0.57035 0.57927 0.58335 Alpha virt. eigenvalues -- 0.58604 0.59887 0.60204 0.60435 0.61667 Alpha virt. eigenvalues -- 0.62651 0.63479 0.64320 0.64719 0.65085 Alpha virt. eigenvalues -- 0.65623 0.65836 0.66970 0.67605 0.68015 Alpha virt. eigenvalues -- 0.68595 0.69365 0.70095 0.70886 0.72103 Alpha virt. eigenvalues -- 0.72472 0.73271 0.73601 0.74674 0.75696 Alpha virt. eigenvalues -- 0.77084 0.77570 0.78844 0.79599 0.80354 Alpha virt. eigenvalues -- 0.81405 0.82200 0.82647 0.82736 0.83272 Alpha virt. eigenvalues -- 0.83516 0.84710 0.85167 0.85555 0.86087 Alpha virt. eigenvalues -- 0.86277 0.86829 0.86956 0.87459 0.88060 Alpha virt. eigenvalues -- 0.88472 0.88983 0.89366 0.89792 0.89997 Alpha virt. eigenvalues -- 0.90359 0.90718 0.91518 0.91899 0.92606 Alpha virt. eigenvalues -- 0.93232 0.93422 0.93699 0.94478 0.94611 Alpha virt. eigenvalues -- 0.95650 0.96082 0.96973 0.97377 0.97930 Alpha virt. eigenvalues -- 0.98135 0.98225 0.99637 1.00050 1.00622 Alpha virt. eigenvalues -- 1.02005 1.02548 1.03116 1.04723 1.05653 Alpha virt. eigenvalues -- 1.07338 1.07635 1.08325 1.09166 1.10871 Alpha virt. eigenvalues -- 1.11683 1.12791 1.13320 1.15470 1.17237 Alpha virt. eigenvalues -- 1.17721 1.20152 1.20558 1.22994 1.24795 Alpha virt. eigenvalues -- 1.28312 1.28756 1.29474 1.31251 1.33838 Alpha virt. eigenvalues -- 1.35321 1.38168 1.38772 1.41442 1.42016 Alpha virt. eigenvalues -- 1.43075 1.43988 1.44777 1.46286 1.47745 Alpha virt. eigenvalues -- 1.48785 1.50207 1.51162 1.51727 1.53279 Alpha virt. eigenvalues -- 1.55182 1.56509 1.58127 1.59402 1.61232 Alpha virt. eigenvalues -- 1.62825 1.63658 1.64919 1.66699 1.67488 Alpha virt. eigenvalues -- 1.69451 1.70448 1.71735 1.72095 1.72958 Alpha virt. eigenvalues -- 1.74328 1.74839 1.76295 1.76634 1.78045 Alpha virt. eigenvalues -- 1.79087 1.79523 1.80515 1.81582 1.82925 Alpha virt. eigenvalues -- 1.83174 1.84599 1.85069 1.85897 1.86268 Alpha virt. eigenvalues -- 1.87162 1.87520 1.89166 1.89989 1.90444 Alpha virt. eigenvalues -- 1.90729 1.91996 1.93173 1.93761 1.94375 Alpha virt. eigenvalues -- 1.95757 1.96121 1.96534 1.97211 1.98419 Alpha virt. eigenvalues -- 1.99836 2.00166 2.01304 2.02271 2.02795 Alpha virt. eigenvalues -- 2.04287 2.04961 2.05837 2.05925 2.06534 Alpha virt. eigenvalues -- 2.06687 2.07217 2.08071 2.08907 2.09789 Alpha virt. eigenvalues -- 2.11093 2.11985 2.12393 2.12814 2.13685 Alpha virt. eigenvalues -- 2.14132 2.14966 2.15271 2.15493 2.15916 Alpha virt. eigenvalues -- 2.18204 2.18352 2.18946 2.19726 2.20077 Alpha virt. eigenvalues -- 2.21266 2.22504 2.22969 2.25050 2.25703 Alpha virt. eigenvalues -- 2.26851 2.27859 2.28026 2.30256 2.31358 Alpha virt. eigenvalues -- 2.31675 2.31868 2.32146 2.33655 2.34363 Alpha virt. eigenvalues -- 2.36374 2.36982 2.38498 2.39334 2.39901 Alpha virt. eigenvalues -- 2.40315 2.40774 2.42142 2.43605 2.44927 Alpha virt. eigenvalues -- 2.45834 2.45935 2.47530 2.48302 2.49304 Alpha virt. eigenvalues -- 2.49591 2.50220 2.50720 2.51569 2.53442 Alpha virt. eigenvalues -- 2.54034 2.55279 2.55990 2.58619 2.59490 Alpha virt. eigenvalues -- 2.60490 2.61412 2.61655 2.62516 2.63845 Alpha virt. eigenvalues -- 2.64772 2.65730 2.66904 2.67168 2.67905 Alpha virt. eigenvalues -- 2.69172 2.69630 2.69731 2.71449 2.72262 Alpha virt. eigenvalues -- 2.73529 2.74052 2.74723 2.76130 2.76644 Alpha virt. eigenvalues -- 2.77195 2.78348 2.80106 2.80780 2.81089 Alpha virt. eigenvalues -- 2.82301 2.82622 2.83418 2.83947 2.84915 Alpha virt. eigenvalues -- 2.86178 2.87811 2.88031 2.88779 2.89434 Alpha virt. eigenvalues -- 2.89805 2.91003 2.91567 2.93350 2.94363 Alpha virt. eigenvalues -- 2.95748 2.97963 2.98635 3.00248 3.02441 Alpha virt. eigenvalues -- 3.03501 3.05938 3.09413 3.12316 3.13953 Alpha virt. eigenvalues -- 3.21110 3.23100 3.24834 3.26240 3.26740 Alpha virt. eigenvalues -- 3.28558 3.31845 3.32612 3.33416 3.34994 Alpha virt. eigenvalues -- 3.36308 3.38205 3.40038 3.43803 3.43977 Alpha virt. eigenvalues -- 3.44449 3.45351 3.46116 3.46653 3.46941 Alpha virt. eigenvalues -- 3.48141 3.49135 3.49639 3.50951 3.51856 Alpha virt. eigenvalues -- 3.52676 3.54811 3.55808 3.57825 3.58969 Alpha virt. eigenvalues -- 3.93461 4.00389 4.14025 4.25452 4.26570 Alpha virt. eigenvalues -- 4.36698 4.37544 4.42190 4.43392 4.49263 Alpha virt. eigenvalues -- 4.50583 4.56704 4.59304 4.62558 4.64002 Alpha virt. eigenvalues -- 4.66481 4.67591 4.77057 4.78449 4.85352 Alpha virt. eigenvalues -- 4.88109 4.88859 4.96095 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.195428 2 C -0.242399 3 C -0.067956 4 C 0.117303 5 C 0.016001 6 C -0.314758 7 C -0.330583 8 C -0.235801 9 C -0.176838 10 H 0.087606 11 C 0.442035 12 C -0.030868 13 C -0.019515 14 C -0.215690 15 C -0.329480 16 H 0.113538 17 C -0.290597 18 C -0.152967 19 C -0.186336 20 C -0.182150 21 O -0.486172 22 H 0.094011 23 H 0.111670 24 H 0.135895 25 H 0.102514 26 H 0.086949 27 H 0.107381 28 H 0.101886 29 H 0.104290 30 H 0.103167 31 H 0.106562 32 H 0.101699 33 H 0.127570 34 H 0.106469 35 H 0.110304 36 H 0.121094 37 H 0.109237 38 H 0.104480 39 H 0.124980 40 H 0.095674 41 H 0.099470 42 H 0.100951 43 H 0.109690 44 H 0.107571 45 H 0.107830 46 S 0.058437 47 S 0.113551 48 C -0.329422 49 C -0.345085 50 H 0.152288 51 H 0.152716 52 H 0.148032 53 H 0.149198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010253 2 C -0.003989 3 C 0.018993 4 C 0.117303 5 C 0.016001 6 C -0.001201 7 C -0.019156 8 C -0.001762 9 C -0.089232 11 C 0.442035 12 C -0.030868 13 C 0.094023 14 C 0.015707 15 C -0.004390 17 C -0.290597 18 C 0.060750 19 C 0.034317 20 C 0.018271 21 O -0.486172 46 S 0.058437 47 S 0.113551 48 C -0.024418 49 C -0.047856 APT charges: 1 1 C 0.059365 2 C 0.051622 3 C 0.170715 4 C -0.001093 5 C 0.104532 6 C 0.085715 7 C 0.050248 8 C -0.118449 9 C -0.055315 10 H -0.007343 11 C 0.902549 12 C -0.068100 13 C 0.058242 14 C 0.039881 15 C 0.023411 16 H -0.065737 17 C 0.393557 18 C 0.046610 19 C 0.077954 20 C 0.168332 21 O -0.869073 22 H -0.057625 23 H 0.005082 24 H 0.029362 25 H -0.054873 26 H -0.094554 27 H -0.012212 28 H -0.054731 29 H -0.039063 30 H -0.010879 31 H -0.030435 32 H -0.035944 33 H -0.024043 34 H -0.012524 35 H -0.040037 36 H 0.020464 37 H -0.039722 38 H -0.053677 39 H 0.019286 40 H -0.079272 41 H -0.058629 42 H -0.057787 43 H 0.004235 44 H -0.028131 45 H -0.025620 46 S -0.306754 47 S -0.172890 48 C 0.123806 49 C 0.145308 50 H -0.032877 51 H -0.007637 52 H -0.054074 53 H -0.011173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006822 2 C 0.026112 3 C 0.076161 4 C -0.001093 5 C 0.104532 6 C -0.020292 7 C -0.027010 8 C -0.155017 9 C -0.062659 11 C 0.902549 12 C -0.068100 13 C -0.007495 14 C 0.020308 15 C -0.026105 17 C 0.393557 18 C -0.046789 19 C 0.017968 20 C 0.051916 21 O -0.869073 46 S -0.306754 47 S -0.172890 48 C 0.083292 49 C 0.080061 Electronic spatial extent (au): = 7591.9041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3737 Y= 0.6988 Z= -1.3791 Tot= 2.0682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -146.7704 YY= -143.4988 ZZ= -162.2310 XY= 7.6032 XZ= -2.0681 YZ= -1.6205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0630 YY= 7.3346 ZZ= -11.3976 XY= 7.6032 XZ= -2.0681 YZ= -1.6205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3217 YYY= -4.6432 ZZZ= -1.3874 XYY= -28.9021 XXY= -25.7139 XXZ= 26.9727 XZZ= 9.6639 YZZ= 1.6441 YYZ= 7.9119 XYZ= 2.4326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6549.0509 YYYY= -2215.0918 ZZZZ= -1487.2583 XXXY= 159.7282 XXXZ= -58.6847 YYYX= 71.1685 YYYZ= -0.4605 ZZZX= -10.3503 ZZZY= -4.1132 XXYY= -1377.3408 XXZZ= -1374.9507 YYZZ= -610.5617 XXYZ= 2.7009 YYXZ= 12.9868 ZZXY= 9.7033 N-N= 2.573252096520D+03 E-N=-9.021997356876D+03 KE= 1.640902601616D+03 Exact polarizability: 339.714 6.021 290.924 13.780 -10.374 279.242 Approx polarizability: 370.903 8.261 348.866 21.693 -19.128 363.447 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 --- -4.2318 -0.0012 0.0008 0.0014 1.7457 14.0198 Low frequencies --- 49.0117 62.4208 91.8583 Diagonal vibrational polarizability: 31.4109639 33.5981165 38.0053367 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 -- 48.8375 62.3059 91.8078 Red. masses -- 3.6703 4.1984 5.1322 Frc consts -- 0.0052 0.0096 0.0255 IR Inten -- 3.3102 2.0907 0.3080 Dip. str. -- 270.4048 133.8685 13.3846 Rot. str. -- 7.8074 -2.2967 -0.9273 E-M angle -- 66.6563 114.7960 108.3907 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.00 0.13 0.07 0.03 -0.05 0.08 0.06 2 6 0.10 -0.02 0.00 0.10 0.01 0.10 -0.02 0.03 0.05 3 6 0.04 0.03 0.00 0.06 0.06 -0.04 -0.03 0.06 0.04 4 6 0.06 0.01 0.00 0.03 -0.03 0.06 0.00 0.01 0.05 5 6 0.04 0.05 -0.01 0.02 0.01 -0.02 0.00 0.01 0.06 6 6 0.08 0.08 -0.03 0.06 0.05 -0.03 0.00 0.02 0.13 7 6 0.00 0.07 -0.01 -0.06 -0.01 -0.07 0.02 -0.02 0.05 8 6 0.00 0.00 0.02 0.02 0.02 -0.03 -0.02 0.05 -0.04 9 6 0.03 -0.01 0.02 -0.02 -0.08 0.08 0.02 -0.01 0.01 10 1 0.01 0.01 0.02 -0.07 -0.10 0.05 0.06 -0.03 0.02 11 6 0.01 -0.04 -0.01 0.02 -0.02 -0.01 0.00 0.01 -0.09 12 6 0.01 -0.03 0.01 0.00 -0.04 0.01 0.00 0.00 -0.09 13 6 0.02 -0.04 0.00 -0.01 -0.05 0.04 -0.01 -0.01 -0.03 14 6 0.03 -0.04 0.04 -0.02 -0.09 0.16 0.01 0.00 -0.06 15 6 -0.01 -0.01 0.01 -0.03 -0.06 -0.03 -0.03 -0.02 -0.12 16 1 0.03 -0.05 -0.01 0.04 -0.10 0.00 -0.07 -0.02 -0.02 17 6 0.00 -0.03 -0.02 -0.04 0.02 0.01 0.03 -0.03 0.04 18 6 0.01 -0.02 -0.02 0.01 0.05 0.00 0.07 -0.05 0.17 19 6 0.00 -0.05 0.01 0.03 0.00 0.02 0.13 -0.03 0.07 20 6 0.01 -0.04 0.03 0.04 -0.02 0.02 0.02 0.00 -0.07 21 8 0.01 -0.10 -0.03 0.04 -0.03 0.00 -0.01 -0.03 -0.12 22 1 0.10 0.03 -0.01 0.16 0.10 0.02 -0.06 0.09 0.09 23 1 0.07 -0.02 0.00 0.15 0.08 0.04 -0.07 0.10 0.03 24 1 0.10 -0.06 0.01 0.11 -0.01 0.14 -0.03 0.01 0.03 25 1 0.14 -0.01 -0.01 0.13 0.01 0.12 0.01 0.04 0.08 26 1 0.03 0.06 -0.01 0.07 0.10 -0.09 -0.04 0.06 0.05 27 1 0.12 0.07 -0.03 0.11 0.06 0.01 -0.01 0.05 0.15 28 1 0.07 0.11 -0.04 0.06 0.09 -0.09 -0.01 0.04 0.14 29 1 0.09 0.10 -0.03 0.03 0.02 -0.02 0.03 -0.02 0.15 30 1 -0.02 0.06 0.01 -0.07 -0.02 -0.06 0.00 -0.04 -0.01 31 1 0.00 0.09 -0.01 -0.10 -0.03 -0.06 0.07 -0.05 0.07 32 1 0.00 0.10 -0.02 -0.05 0.01 -0.14 0.00 0.01 0.07 33 1 -0.03 -0.01 0.03 0.03 0.04 -0.04 -0.06 0.09 -0.05 34 1 -0.02 0.03 0.04 -0.02 0.03 -0.05 0.00 0.03 -0.05 35 1 0.03 -0.07 0.05 -0.07 -0.20 0.22 0.06 0.05 -0.10 36 1 0.05 -0.03 0.06 0.03 -0.01 0.26 -0.04 -0.03 -0.12 37 1 -0.01 -0.02 -0.05 -0.01 0.09 -0.01 0.14 -0.09 0.27 38 1 0.03 -0.01 -0.02 0.05 0.07 0.00 -0.06 -0.04 0.22 39 1 -0.01 -0.07 0.00 0.02 -0.02 0.01 0.25 -0.01 0.04 40 1 0.00 -0.05 0.02 0.06 0.01 0.04 0.14 -0.04 0.12 41 1 0.01 -0.06 0.05 0.06 -0.04 0.02 0.05 0.06 -0.17 42 1 0.02 -0.01 0.04 0.05 0.00 0.03 -0.09 -0.06 -0.07 43 1 -0.01 -0.01 -0.01 -0.07 -0.08 -0.06 -0.05 -0.04 -0.14 44 1 0.00 -0.02 0.01 0.00 -0.07 -0.07 0.00 -0.03 -0.15 45 1 -0.02 0.00 0.02 -0.06 -0.05 0.00 -0.05 -0.02 -0.10 46 16 0.02 -0.02 -0.06 -0.06 0.09 -0.01 -0.08 0.11 0.06 47 16 -0.04 -0.02 -0.02 -0.13 0.00 0.02 0.10 -0.15 -0.07 48 6 -0.23 0.06 0.09 0.06 0.02 -0.16 -0.14 0.07 -0.04 49 6 -0.21 0.18 0.07 -0.02 -0.10 -0.13 0.01 -0.04 -0.03 50 1 -0.32 -0.08 0.15 0.14 0.12 -0.18 -0.22 0.02 -0.16 51 1 -0.29 0.17 0.11 0.12 -0.05 -0.23 -0.20 0.16 0.01 52 1 -0.13 0.36 0.02 -0.08 -0.22 -0.13 0.06 -0.01 0.09 53 1 -0.36 0.21 0.15 0.05 -0.14 -0.21 -0.01 -0.09 -0.10 4 5 6 A A A Frequencies -- 101.4025 136.1370 161.6029 Red. masses -- 4.4305 4.5518 3.9632 Frc consts -- 0.0268 0.0497 0.0610 IR Inten -- 3.8942 3.4108 1.4335 Dip. str. -- 153.2069 99.9500 35.3874 Rot. str. -- -5.6153 -10.7486 2.6700 E-M angle -- 113.9125 110.0030 81.6308 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.01 0.01 0.00 -0.01 -0.01 -0.04 -0.07 2 6 -0.03 0.09 0.07 -0.06 0.09 -0.01 0.06 -0.04 -0.13 3 6 0.05 0.03 -0.06 0.02 0.00 0.01 0.01 -0.02 -0.03 4 6 -0.01 0.00 0.03 -0.04 0.06 -0.02 0.10 -0.01 -0.10 5 6 0.01 -0.07 -0.02 -0.04 0.06 -0.02 0.11 -0.02 -0.02 6 6 -0.05 -0.12 0.03 -0.06 0.03 -0.12 0.13 0.01 0.11 7 6 0.04 -0.17 -0.10 -0.04 0.11 0.02 0.22 -0.03 0.02 8 6 0.07 0.04 -0.12 0.03 0.02 0.11 0.00 -0.02 -0.05 9 6 0.01 0.02 0.02 -0.02 -0.06 -0.07 0.07 0.05 -0.05 10 1 0.02 -0.01 0.01 -0.03 -0.12 -0.11 0.03 0.09 -0.05 11 6 0.05 0.08 0.03 0.02 0.04 0.13 -0.02 0.02 0.03 12 6 -0.02 0.04 0.06 0.06 -0.08 0.03 -0.03 0.00 0.02 13 6 0.00 0.02 0.04 0.03 -0.07 0.02 -0.01 -0.02 0.01 14 6 0.01 0.04 0.01 -0.02 -0.07 -0.04 0.05 0.01 0.01 15 6 -0.06 0.08 0.05 0.12 -0.17 0.02 0.01 -0.01 0.04 16 1 0.00 0.04 0.04 0.04 -0.03 0.04 -0.01 -0.03 0.01 17 6 0.00 -0.03 0.00 0.02 -0.04 0.01 -0.04 -0.01 0.01 18 6 -0.04 -0.06 0.04 0.04 -0.03 0.01 -0.03 0.00 -0.02 19 6 -0.07 -0.07 0.07 0.05 0.03 -0.07 -0.05 0.03 -0.04 20 6 -0.08 -0.01 0.08 0.03 -0.03 -0.12 -0.05 0.01 -0.04 21 8 0.11 0.17 0.11 0.01 0.19 0.20 0.00 0.08 0.07 22 1 0.02 0.08 0.02 0.00 -0.05 -0.07 -0.02 -0.03 -0.04 23 1 0.08 0.15 0.01 0.06 -0.02 0.03 -0.07 -0.06 -0.10 24 1 -0.02 0.16 0.08 -0.05 0.16 0.01 0.04 -0.06 -0.17 25 1 -0.09 0.07 0.12 -0.15 0.06 -0.02 0.07 -0.04 -0.13 26 1 0.07 0.03 -0.09 0.03 -0.03 0.00 -0.02 -0.01 0.02 27 1 -0.09 -0.07 0.08 -0.07 -0.01 -0.17 0.02 -0.05 0.01 28 1 -0.02 -0.16 0.00 -0.04 -0.02 -0.12 0.05 0.03 0.34 29 1 -0.08 -0.19 0.06 -0.11 0.10 -0.16 0.36 0.07 0.11 30 1 0.07 -0.15 -0.15 0.01 0.16 0.11 0.22 -0.03 -0.06 31 1 0.01 -0.24 -0.06 -0.11 0.18 -0.02 0.31 -0.04 0.03 32 1 0.06 -0.19 -0.14 -0.01 0.04 0.00 0.19 -0.02 0.12 33 1 0.16 0.14 -0.18 0.05 -0.06 0.15 0.05 0.02 -0.08 34 1 0.03 -0.04 -0.22 0.03 0.07 0.15 -0.02 -0.06 -0.09 35 1 0.02 0.07 -0.01 -0.05 -0.02 -0.04 0.03 -0.03 0.04 36 1 -0.01 0.01 -0.03 -0.01 -0.09 -0.06 0.11 0.01 0.03 37 1 -0.04 -0.11 0.03 0.06 -0.01 0.05 -0.04 0.01 -0.02 38 1 -0.06 -0.04 0.06 0.00 -0.07 0.00 -0.03 -0.02 -0.04 39 1 -0.04 -0.10 0.05 0.06 0.10 -0.04 -0.06 0.07 -0.02 40 1 -0.09 -0.10 0.11 0.05 0.06 -0.13 -0.06 0.04 -0.08 41 1 -0.10 0.01 0.10 0.02 0.06 -0.19 -0.06 0.04 -0.06 42 1 -0.10 0.00 0.09 0.02 -0.14 -0.19 -0.04 -0.03 -0.08 43 1 -0.02 0.10 0.07 0.13 -0.20 0.09 0.15 0.04 0.17 44 1 -0.10 0.11 0.05 0.11 -0.15 -0.01 -0.13 0.08 0.03 45 1 -0.07 0.03 0.04 0.16 -0.21 -0.04 0.05 -0.15 -0.07 46 16 0.05 -0.02 -0.07 -0.01 0.02 0.00 -0.12 0.03 0.06 47 16 0.00 -0.07 -0.04 0.00 -0.07 -0.01 -0.06 -0.01 0.02 48 6 -0.07 0.00 -0.03 -0.08 0.01 -0.03 -0.06 0.00 0.00 49 6 -0.07 0.02 -0.04 -0.04 -0.02 -0.02 -0.03 -0.06 0.01 50 1 -0.12 -0.06 -0.01 -0.12 -0.03 -0.05 -0.06 0.03 -0.04 51 1 -0.10 0.06 -0.03 -0.11 0.07 -0.01 -0.06 -0.01 0.01 52 1 -0.04 0.10 -0.05 -0.02 0.00 0.01 -0.04 -0.11 0.06 53 1 -0.14 0.02 -0.02 -0.06 -0.04 -0.04 0.03 -0.07 -0.03 7 8 9 A A A Frequencies -- 176.1633 182.6951 196.8165 Red. masses -- 5.6765 4.0073 1.9499 Frc consts -- 0.1038 0.0788 0.0445 IR Inten -- 0.3808 0.3278 1.5355 Dip. str. -- 8.6247 7.1573 31.1230 Rot. str. -- 0.6749 2.8390 -4.4058 E-M angle -- 71.2531 34.2828 115.2783 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.05 0.04 0.06 0.02 -0.08 -0.02 0.00 2 6 0.05 0.01 0.09 -0.05 0.16 0.02 -0.04 -0.03 -0.03 3 6 0.05 0.01 0.02 0.07 0.04 0.03 -0.02 -0.03 0.02 4 6 0.00 0.00 0.07 -0.02 0.15 0.01 0.00 -0.03 -0.02 5 6 0.00 0.00 0.02 0.02 0.05 0.03 0.00 0.00 0.02 6 6 0.00 -0.01 -0.03 -0.15 -0.13 -0.05 0.04 0.04 0.00 7 6 -0.04 -0.01 -0.01 0.16 0.05 0.09 -0.02 0.07 0.07 8 6 0.01 -0.02 0.03 0.05 0.03 0.00 0.04 0.01 -0.04 9 6 0.01 -0.03 0.05 0.01 0.09 -0.04 0.01 -0.03 -0.03 10 1 0.04 -0.04 0.06 0.03 0.05 -0.05 0.01 -0.04 -0.03 11 6 0.01 -0.05 0.04 0.05 -0.04 -0.05 0.04 0.02 -0.02 12 6 -0.01 -0.04 0.04 0.03 -0.03 -0.02 0.01 -0.02 -0.01 13 6 -0.01 0.00 -0.08 -0.01 -0.01 -0.02 0.01 -0.03 -0.01 14 6 0.00 -0.02 -0.03 0.01 0.03 -0.06 0.01 -0.03 -0.02 15 6 0.02 0.02 0.09 0.01 -0.01 -0.03 -0.07 0.00 -0.06 16 1 0.07 0.02 -0.10 -0.04 0.01 0.00 0.01 -0.02 -0.01 17 6 -0.04 0.02 -0.13 -0.03 -0.02 -0.01 0.00 -0.01 -0.02 18 6 -0.04 0.03 -0.15 0.02 0.02 -0.04 0.03 0.01 -0.03 19 6 -0.08 -0.04 -0.04 0.05 -0.05 0.01 0.03 -0.05 0.04 20 6 0.01 -0.05 0.09 0.07 -0.04 0.05 0.05 -0.03 0.08 21 8 0.03 -0.01 0.07 0.06 -0.10 -0.08 0.06 0.09 0.03 22 1 0.11 0.02 0.02 0.02 -0.01 -0.04 -0.11 -0.02 0.05 23 1 0.13 0.02 0.08 0.10 0.06 0.06 -0.12 0.00 -0.03 24 1 0.06 0.02 0.13 -0.03 0.23 0.04 -0.05 -0.04 -0.07 25 1 0.04 0.01 0.09 -0.14 0.14 -0.02 -0.02 -0.02 -0.02 26 1 0.06 0.04 -0.02 0.07 0.04 0.03 -0.02 -0.07 0.05 27 1 0.04 0.01 0.00 -0.27 -0.12 -0.09 0.17 0.14 0.18 28 1 0.03 -0.01 -0.11 -0.07 -0.31 -0.05 0.08 0.11 -0.22 29 1 -0.07 -0.03 -0.03 -0.26 -0.09 -0.08 -0.12 -0.11 0.05 30 1 -0.03 0.00 0.03 0.23 0.10 0.08 -0.23 -0.11 -0.10 31 1 -0.10 -0.01 -0.01 0.19 0.09 0.07 0.31 0.04 0.10 32 1 -0.02 -0.03 -0.06 0.17 -0.03 0.18 -0.16 0.34 0.27 33 1 0.00 -0.02 0.03 0.00 0.04 0.00 0.06 0.07 -0.08 34 1 -0.01 -0.01 0.03 0.04 0.04 0.01 0.06 -0.06 -0.10 35 1 0.05 -0.02 -0.05 0.03 0.04 -0.07 0.00 -0.01 -0.02 36 1 -0.04 0.00 -0.03 0.03 -0.01 -0.09 0.00 -0.03 -0.03 37 1 -0.09 0.04 -0.23 -0.01 0.07 -0.08 0.00 0.04 -0.08 38 1 0.05 0.06 -0.16 0.10 0.04 -0.05 0.10 0.05 -0.03 39 1 -0.19 -0.10 -0.03 0.03 -0.11 -0.02 0.00 -0.11 0.01 40 1 -0.08 -0.04 -0.04 0.08 -0.06 0.06 0.04 -0.06 0.08 41 1 0.00 -0.15 0.21 0.09 -0.11 0.10 0.07 -0.11 0.13 42 1 0.11 0.06 0.13 0.11 0.04 0.09 0.07 0.06 0.13 43 1 -0.01 0.02 0.04 0.07 0.03 0.00 -0.21 -0.04 -0.21 44 1 0.06 -0.04 0.16 -0.05 0.03 -0.03 0.06 -0.09 -0.07 45 1 0.04 0.10 0.12 0.00 -0.06 -0.05 -0.15 0.12 0.07 46 16 -0.20 0.01 0.01 -0.06 -0.05 0.03 -0.02 -0.01 0.00 47 16 0.14 0.07 -0.15 -0.09 0.01 0.03 -0.02 0.02 0.00 48 6 -0.09 0.01 0.05 0.00 -0.06 0.02 0.00 0.00 0.00 49 6 0.16 -0.01 0.05 -0.05 -0.05 0.02 -0.01 0.00 0.00 50 1 -0.16 0.00 -0.09 0.04 -0.02 0.04 0.01 0.00 0.01 51 1 -0.15 0.03 0.21 0.03 -0.10 -0.01 0.01 -0.02 0.00 52 1 0.18 -0.08 0.22 -0.08 -0.09 -0.01 -0.01 -0.01 0.00 53 1 0.31 -0.02 0.00 -0.01 -0.04 0.03 0.01 0.00 0.01 10 11 12 A A A Frequencies -- 203.6493 231.7700 239.5743 Red. masses -- 1.9827 1.5546 3.3826 Frc consts -- 0.0484 0.0492 0.1144 IR Inten -- 0.2417 0.6311 0.1902 Dip. str. -- 4.7353 10.8637 3.1676 Rot. str. -- -4.0057 0.9012 -1.4852 E-M angle -- 119.6974 85.2560 127.0803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.03 -0.05 0.06 -0.01 -0.01 -0.04 0.02 2 6 -0.06 0.05 -0.02 0.01 0.01 -0.03 -0.02 -0.04 0.03 3 6 -0.04 0.04 -0.03 -0.02 0.04 -0.02 0.02 -0.04 0.03 4 6 -0.02 0.00 -0.03 0.00 0.02 -0.02 0.00 -0.03 0.04 5 6 -0.03 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 6 6 0.02 0.08 0.12 0.00 0.03 0.04 0.07 0.05 -0.01 7 6 -0.03 -0.04 -0.06 0.01 -0.06 -0.08 -0.13 -0.03 -0.04 8 6 -0.02 0.03 0.00 -0.03 0.02 0.01 0.07 0.00 0.04 9 6 -0.01 -0.04 -0.06 0.01 0.00 -0.04 0.03 0.06 0.05 10 1 -0.01 -0.07 -0.08 0.01 0.00 -0.04 0.07 0.09 0.09 11 6 0.00 -0.02 0.01 -0.02 -0.02 0.03 0.06 0.05 -0.02 12 6 0.01 -0.04 0.01 0.01 -0.02 0.02 0.05 0.08 -0.01 13 6 0.00 -0.02 -0.01 0.01 0.00 0.00 0.02 0.06 0.01 14 6 -0.02 -0.02 -0.06 0.00 0.01 -0.05 0.02 0.09 -0.06 15 6 0.01 -0.05 0.01 0.07 -0.02 0.07 0.04 0.10 -0.02 16 1 0.01 0.01 0.00 0.00 0.02 0.02 -0.03 0.08 0.04 17 6 0.01 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.02 18 6 0.04 0.02 -0.02 0.02 0.01 -0.02 0.04 0.04 -0.07 19 6 0.05 -0.05 0.05 0.01 0.01 -0.01 0.02 0.07 -0.07 20 6 0.07 -0.04 0.08 0.03 -0.01 0.02 0.07 0.08 0.01 21 8 0.02 -0.02 0.03 -0.03 -0.05 0.01 0.03 0.04 -0.05 22 1 -0.03 0.03 -0.05 -0.08 0.08 0.08 -0.01 -0.05 0.02 23 1 -0.02 0.03 -0.01 -0.10 0.09 -0.06 0.00 -0.03 0.02 24 1 -0.06 0.09 -0.03 0.00 -0.06 -0.05 -0.02 -0.02 0.02 25 1 -0.10 0.04 0.01 0.08 0.03 -0.03 -0.03 -0.04 0.03 26 1 -0.03 0.03 -0.03 -0.02 0.04 -0.01 0.03 -0.07 0.04 27 1 -0.16 -0.08 -0.13 0.22 0.28 0.41 0.10 0.00 -0.04 28 1 -0.12 0.10 0.54 0.11 0.12 -0.42 0.03 0.11 0.03 29 1 0.41 0.27 0.08 -0.33 -0.32 0.16 0.13 0.09 -0.02 30 1 0.05 0.03 0.00 0.02 -0.05 -0.13 -0.07 0.03 0.10 31 1 -0.20 -0.05 -0.06 -0.01 -0.13 -0.04 -0.36 -0.02 -0.06 32 1 0.03 -0.15 -0.18 0.02 -0.06 -0.12 -0.05 -0.13 -0.24 33 1 -0.01 0.03 0.00 -0.02 0.02 0.01 0.05 -0.04 0.06 34 1 -0.04 0.04 -0.01 -0.06 0.04 0.01 0.12 0.01 0.07 35 1 -0.02 0.03 -0.07 0.01 0.05 -0.06 0.10 0.20 -0.13 36 1 -0.03 -0.04 -0.09 -0.01 -0.02 -0.08 -0.06 0.02 -0.16 37 1 0.01 0.04 -0.06 0.01 0.03 -0.03 0.01 0.12 -0.09 38 1 0.10 0.05 -0.02 0.04 0.00 -0.03 0.11 -0.01 -0.12 39 1 0.02 -0.11 0.02 -0.01 0.02 0.01 -0.02 0.09 -0.04 40 1 0.07 -0.06 0.09 0.01 0.02 -0.03 0.00 0.07 -0.11 41 1 0.10 -0.12 0.14 0.04 -0.03 0.03 0.07 0.03 0.08 42 1 0.10 0.04 0.13 0.06 0.01 0.01 0.13 0.14 0.03 43 1 -0.02 -0.06 -0.01 0.14 -0.01 0.14 -0.04 0.09 -0.12 44 1 0.04 -0.06 0.01 0.00 0.02 0.08 0.13 0.03 0.03 45 1 0.00 -0.02 0.03 0.11 -0.08 0.00 0.02 0.23 0.06 46 16 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.06 0.04 47 16 -0.01 0.03 0.00 -0.01 -0.01 0.01 -0.08 -0.07 0.01 48 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.10 -0.08 0.01 49 6 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.13 0.01 50 1 0.04 0.01 0.02 0.00 0.00 0.00 -0.16 -0.13 -0.04 51 1 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.15 0.01 0.02 52 1 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.06 -0.20 0.08 53 1 0.00 0.02 0.02 -0.01 -0.01 0.00 0.04 -0.15 -0.03 13 14 15 A A A Frequencies -- 260.8662 266.8531 277.0731 Red. masses -- 2.4919 2.0998 2.4459 Frc consts -- 0.0999 0.0881 0.1106 IR Inten -- 0.3545 0.5618 7.0843 Dip. str. -- 5.4210 8.3984 102.0022 Rot. str. -- -0.0709 -3.8923 14.0486 E-M angle -- 93.9040 128.5580 71.4865 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 -0.09 0.00 -0.02 -0.02 0.01 -0.02 2 6 0.00 0.04 0.01 0.00 -0.03 -0.07 -0.05 0.02 0.00 3 6 0.00 0.02 -0.03 -0.04 0.01 0.01 -0.02 0.01 -0.02 4 6 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.05 -0.02 -0.01 5 6 0.01 -0.01 -0.02 -0.02 0.03 0.00 -0.05 0.00 -0.02 6 6 -0.02 -0.03 0.00 -0.07 -0.02 0.01 -0.02 0.04 0.04 7 6 0.05 0.00 0.00 0.01 0.01 0.00 -0.03 0.02 0.01 8 6 -0.05 -0.02 -0.03 0.01 0.04 0.02 0.06 0.05 -0.03 9 6 0.00 -0.03 -0.02 -0.03 0.00 0.00 -0.06 -0.06 -0.02 10 1 0.01 -0.08 -0.05 -0.12 0.07 -0.01 -0.08 -0.07 -0.04 11 6 -0.05 -0.04 0.01 0.02 0.04 -0.02 0.06 0.02 0.00 12 6 -0.03 -0.01 0.03 0.02 0.02 -0.02 0.03 0.02 0.03 13 6 0.00 -0.01 0.04 0.03 -0.04 0.01 0.02 0.02 0.02 14 6 0.00 0.00 0.01 0.00 -0.09 0.17 -0.05 -0.02 0.04 15 6 -0.08 -0.05 -0.02 0.00 0.07 0.00 0.11 0.04 0.10 16 1 -0.02 -0.01 0.05 0.08 -0.11 -0.04 0.04 0.03 0.02 17 6 0.03 0.00 0.05 0.02 -0.01 -0.01 -0.01 0.01 0.01 18 6 0.02 0.04 -0.08 0.04 0.01 -0.05 -0.04 -0.01 0.00 19 6 -0.08 0.12 -0.05 0.02 -0.03 0.00 -0.03 0.03 -0.05 20 6 0.05 0.03 0.09 0.03 0.00 0.04 -0.04 0.02 -0.06 21 8 -0.08 -0.03 0.01 0.00 0.04 -0.04 0.14 -0.13 -0.03 22 1 0.04 0.02 -0.03 -0.11 0.02 0.05 -0.01 0.01 -0.05 23 1 0.06 0.03 0.01 -0.16 0.01 -0.08 0.01 0.01 0.01 24 1 0.01 0.08 0.02 -0.01 -0.11 -0.09 -0.04 0.04 0.01 25 1 -0.04 0.03 0.03 0.07 -0.02 -0.09 -0.07 0.01 0.02 26 1 0.00 0.06 -0.06 -0.04 -0.04 0.05 0.01 -0.04 -0.05 27 1 -0.09 -0.06 -0.06 -0.11 0.00 0.01 -0.06 0.01 -0.01 28 1 -0.03 -0.08 0.08 -0.05 -0.07 0.00 -0.07 0.07 0.16 29 1 0.03 0.01 -0.02 -0.10 -0.02 0.00 0.11 0.07 0.05 30 1 -0.05 -0.08 -0.12 0.14 0.12 0.12 -0.23 -0.17 -0.24 31 1 0.25 -0.02 0.03 -0.21 0.05 -0.03 0.38 -0.05 0.07 32 1 -0.03 0.14 0.14 0.10 -0.17 -0.11 -0.19 0.33 0.27 33 1 -0.03 0.00 -0.05 -0.01 0.01 0.04 0.09 0.08 -0.05 34 1 -0.11 -0.03 -0.06 0.04 0.06 0.05 0.08 0.01 -0.06 35 1 -0.02 0.02 0.01 -0.13 -0.29 0.30 -0.11 -0.04 0.07 36 1 0.00 -0.01 -0.01 0.14 0.04 0.35 -0.04 0.01 0.08 37 1 -0.04 0.10 -0.15 0.00 0.04 -0.10 -0.02 -0.02 0.02 38 1 0.12 -0.03 -0.16 0.11 0.02 -0.06 -0.07 -0.03 -0.01 39 1 -0.22 0.20 0.05 0.00 -0.07 -0.01 -0.01 0.05 -0.04 40 1 -0.11 0.16 -0.22 0.02 -0.04 0.03 -0.03 0.03 -0.05 41 1 0.09 -0.11 0.21 0.04 -0.05 0.08 -0.09 0.11 -0.10 42 1 0.20 0.17 0.12 0.05 0.06 0.07 -0.06 -0.08 -0.12 43 1 -0.19 -0.11 -0.10 0.15 0.16 0.08 0.14 0.04 0.15 44 1 0.03 -0.10 -0.08 -0.17 0.18 0.00 0.08 0.03 0.16 45 1 -0.13 0.01 0.05 0.00 -0.07 -0.07 0.18 0.06 0.04 46 16 0.08 0.03 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 47 16 0.03 -0.05 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 48 6 -0.09 0.03 -0.02 -0.06 0.01 0.00 -0.05 0.00 0.00 49 6 0.04 -0.07 0.00 0.04 -0.04 0.01 0.02 -0.04 0.01 50 1 -0.20 -0.07 -0.10 -0.13 -0.05 -0.06 -0.10 -0.05 -0.05 51 1 -0.17 0.17 0.04 -0.11 0.08 0.05 -0.09 0.06 0.03 52 1 0.05 -0.12 0.12 0.05 -0.08 0.09 0.02 -0.09 0.07 53 1 0.11 -0.11 -0.09 0.10 -0.06 -0.04 0.08 -0.06 -0.04 16 17 18 A A A Frequencies -- 288.5681 289.9681 293.8143 Red. masses -- 2.0999 3.8391 2.8506 Frc consts -- 0.1030 0.1902 0.1450 IR Inten -- 3.2463 0.9266 1.7916 Dip. str. -- 44.8791 12.7476 24.3263 Rot. str. -- 14.4406 -3.8259 -6.8220 E-M angle -- 22.9120 120.8173 110.5149 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 0.03 0.00 -0.01 -0.03 0.00 -0.01 2 6 -0.01 0.06 0.01 0.07 -0.06 -0.01 0.03 -0.05 -0.03 3 6 0.00 0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.01 0.00 4 6 0.01 -0.01 -0.02 -0.02 0.01 0.00 -0.02 0.01 0.00 5 6 0.01 -0.01 -0.03 -0.01 0.01 -0.02 -0.03 0.02 0.00 6 6 0.00 -0.03 0.00 -0.01 0.01 0.02 -0.04 0.01 0.03 7 6 0.02 -0.02 -0.03 0.06 0.00 0.00 0.00 0.01 0.01 8 6 -0.04 -0.02 0.03 -0.04 -0.01 -0.01 0.03 0.03 -0.02 9 6 0.01 -0.05 -0.03 -0.07 0.07 0.07 -0.05 0.05 0.03 10 1 -0.02 -0.10 -0.07 -0.07 0.07 0.06 -0.06 0.08 0.04 11 6 -0.05 0.02 0.00 -0.04 -0.02 0.02 0.03 0.00 0.02 12 6 0.01 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 13 6 0.03 0.02 -0.03 -0.08 0.08 0.01 -0.03 0.02 0.05 14 6 0.02 -0.02 0.08 -0.07 0.08 0.05 -0.04 0.03 0.05 15 6 0.08 0.08 0.05 0.04 -0.12 -0.03 -0.03 -0.06 -0.02 16 1 0.05 -0.02 -0.06 -0.06 0.09 0.01 -0.03 0.03 0.05 17 6 0.01 0.00 -0.02 -0.09 0.07 0.00 -0.02 0.01 0.03 18 6 0.04 0.00 0.02 0.00 0.09 0.11 0.00 0.04 -0.02 19 6 0.05 0.00 0.02 0.14 0.02 0.08 -0.01 0.12 -0.06 20 6 0.02 0.04 0.01 0.08 0.05 -0.01 0.08 0.05 0.04 21 8 -0.12 0.05 -0.02 -0.03 0.03 0.06 0.08 -0.03 0.03 22 1 0.02 0.01 -0.03 0.05 0.04 0.02 -0.02 0.03 0.03 23 1 0.05 0.04 0.00 0.00 0.00 -0.03 -0.07 -0.01 -0.03 24 1 0.00 0.12 0.02 0.07 -0.16 0.02 0.02 -0.15 -0.02 25 1 -0.08 0.04 0.04 0.17 -0.03 -0.05 0.13 -0.03 -0.06 26 1 0.00 0.04 -0.06 -0.01 0.04 -0.04 -0.01 -0.02 0.01 27 1 -0.05 -0.04 -0.03 -0.01 0.02 0.03 -0.07 0.00 0.01 28 1 -0.01 -0.05 0.05 -0.02 0.02 0.03 -0.05 0.00 0.07 29 1 0.03 -0.01 0.00 0.02 -0.01 0.03 0.00 0.02 0.03 30 1 -0.09 -0.12 -0.15 0.04 -0.03 -0.09 0.00 0.01 -0.02 31 1 0.23 -0.06 0.01 0.20 -0.02 0.02 0.03 0.00 0.01 32 1 -0.06 0.15 0.09 0.02 0.05 0.12 -0.01 0.02 0.03 33 1 -0.04 -0.09 0.06 -0.02 0.00 -0.02 0.05 0.07 -0.04 34 1 -0.04 0.03 0.07 -0.07 -0.02 -0.03 0.02 -0.01 -0.06 35 1 -0.07 -0.15 0.16 -0.05 0.05 0.05 -0.05 0.01 0.07 36 1 0.08 0.07 0.20 -0.08 0.10 0.07 -0.01 0.04 0.07 37 1 0.05 0.00 0.03 0.05 0.11 0.21 0.00 0.10 0.00 38 1 0.03 0.02 0.03 -0.07 0.15 0.18 0.01 -0.02 -0.06 39 1 0.07 -0.01 0.01 0.23 -0.04 0.00 -0.10 0.19 0.02 40 1 0.03 -0.02 0.05 0.19 0.01 0.20 -0.03 0.15 -0.18 41 1 0.03 0.03 0.02 0.12 0.05 -0.06 0.10 -0.05 0.13 42 1 0.00 0.06 0.03 0.03 0.03 0.00 0.20 0.14 0.05 43 1 -0.15 -0.02 -0.16 0.01 -0.18 0.02 0.03 -0.05 0.05 44 1 0.36 -0.16 0.19 0.08 -0.12 -0.09 -0.10 0.02 -0.11 45 1 0.11 0.44 0.20 0.07 -0.13 -0.06 -0.05 -0.20 -0.07 46 16 -0.04 -0.03 0.02 0.03 -0.11 -0.09 -0.05 -0.04 0.01 47 16 0.00 -0.04 -0.03 -0.02 0.05 -0.07 0.05 -0.09 -0.07 48 6 0.04 -0.04 0.01 -0.09 -0.07 0.02 0.12 -0.05 0.00 49 6 -0.05 0.02 0.00 0.06 -0.08 0.01 -0.08 0.09 -0.03 50 1 0.11 0.02 0.08 -0.20 -0.18 -0.05 0.26 0.07 0.14 51 1 0.09 -0.11 -0.04 -0.18 0.03 0.12 0.23 -0.21 -0.11 52 1 -0.04 0.10 -0.08 0.05 -0.19 0.13 -0.05 0.30 -0.22 53 1 -0.12 0.06 0.07 0.22 -0.08 -0.03 -0.30 0.16 0.13 19 20 21 A A A Frequencies -- 306.4025 319.6009 342.2874 Red. masses -- 1.7159 1.8343 2.0482 Frc consts -- 0.0949 0.1104 0.1414 IR Inten -- 0.8486 0.6008 1.4957 Dip. str. -- 11.0490 7.4997 17.4324 Rot. str. -- -6.1897 0.5411 4.5935 E-M angle -- 112.6883 86.1337 22.5682 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 -0.01 0.05 0.00 0.10 -0.06 -0.03 2 6 0.04 -0.05 0.05 0.14 -0.12 -0.02 0.05 -0.02 -0.03 3 6 -0.02 0.01 -0.03 -0.02 0.05 -0.01 0.03 0.01 0.00 4 6 -0.02 -0.06 0.03 0.00 -0.01 0.00 -0.02 0.04 -0.01 5 6 -0.03 -0.01 -0.01 -0.03 0.03 0.00 -0.02 0.02 -0.01 6 6 -0.01 0.00 -0.05 -0.11 -0.05 0.02 -0.06 -0.01 0.09 7 6 -0.01 0.03 0.03 0.01 0.02 0.01 -0.03 -0.06 -0.07 8 6 -0.04 -0.01 -0.06 -0.01 0.06 -0.01 0.03 0.02 0.17 9 6 -0.01 -0.04 0.03 -0.01 -0.01 0.01 -0.02 0.03 -0.01 10 1 0.02 0.02 0.07 0.02 0.04 0.05 -0.02 0.06 0.00 11 6 -0.03 -0.01 -0.02 0.00 0.02 0.01 0.02 0.03 0.03 12 6 0.01 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 -0.01 13 6 0.01 -0.01 -0.04 0.01 -0.01 -0.01 0.01 -0.01 0.01 14 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.06 -0.01 0.00 -0.02 15 6 0.04 0.07 0.05 0.02 0.00 0.02 -0.08 0.03 -0.07 16 1 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 0.02 17 6 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 18 6 0.05 0.01 -0.02 0.00 -0.02 -0.02 0.01 -0.01 -0.03 19 6 0.04 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.03 -0.01 20 6 0.04 -0.01 0.02 -0.02 -0.01 -0.02 0.00 -0.01 -0.02 21 8 -0.06 0.06 0.00 0.03 0.01 0.02 -0.02 0.02 0.00 22 1 0.05 0.08 0.04 0.01 0.14 0.12 0.13 -0.06 -0.10 23 1 0.01 0.05 0.00 -0.12 0.05 -0.08 0.13 -0.12 0.02 24 1 0.04 -0.09 0.06 0.12 -0.37 -0.02 0.06 -0.03 0.04 25 1 0.10 -0.04 0.09 0.39 -0.06 -0.07 0.04 -0.02 -0.09 26 1 -0.02 0.05 -0.06 -0.01 0.04 -0.02 0.05 -0.01 -0.04 27 1 -0.05 -0.08 -0.15 -0.24 -0.08 -0.07 -0.11 0.03 0.11 28 1 -0.04 -0.02 0.05 -0.10 -0.16 0.14 -0.07 -0.02 0.12 29 1 0.06 0.11 -0.09 -0.07 0.02 -0.01 -0.02 -0.07 0.13 30 1 -0.08 -0.04 -0.06 0.05 0.05 0.03 -0.21 -0.22 -0.30 31 1 0.19 0.04 0.04 -0.02 0.04 0.00 0.25 -0.20 0.02 32 1 -0.09 0.15 0.18 0.03 -0.04 0.01 -0.15 0.21 0.05 33 1 -0.03 0.03 -0.08 0.01 0.07 -0.01 -0.03 -0.17 0.28 34 1 -0.07 -0.02 -0.08 -0.01 0.04 -0.02 0.07 0.16 0.30 35 1 0.04 0.05 -0.11 0.03 0.07 -0.11 0.00 0.02 -0.03 36 1 -0.08 -0.05 -0.11 -0.05 -0.04 -0.12 0.00 -0.02 -0.04 37 1 0.02 0.04 -0.06 -0.01 -0.02 -0.03 0.00 0.01 -0.05 38 1 0.10 0.02 -0.03 0.01 -0.02 -0.03 0.04 0.00 -0.03 39 1 0.03 -0.04 0.00 -0.01 -0.02 -0.02 0.03 -0.06 -0.03 40 1 0.04 -0.03 0.03 -0.01 -0.02 -0.01 0.02 -0.04 0.03 41 1 0.06 -0.06 0.05 -0.03 0.01 -0.03 -0.02 0.02 -0.04 42 1 0.05 0.04 0.05 -0.03 -0.04 -0.03 -0.03 -0.03 -0.03 43 1 0.38 0.23 0.31 -0.20 -0.08 -0.20 0.02 0.11 -0.03 44 1 -0.33 0.31 0.05 0.29 -0.20 0.11 -0.21 0.15 -0.15 45 1 0.10 -0.27 -0.17 0.02 0.32 0.18 -0.15 -0.14 -0.09 46 16 0.00 0.00 0.02 0.01 0.02 0.01 -0.01 0.01 0.00 47 16 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.00 0.01 0.01 48 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 49 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 50 1 0.03 0.01 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 51 1 0.03 -0.02 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 52 1 -0.02 0.02 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 53 1 -0.04 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 355.4849 367.8738 380.3217 Red. masses -- 3.0055 3.1463 2.7406 Frc consts -- 0.2238 0.2509 0.2336 IR Inten -- 7.2561 2.6419 0.6484 Dip. str. -- 81.4312 28.6499 6.8012 Rot. str. -- -10.2199 -3.9103 4.0366 E-M angle -- 130.5264 100.6639 29.5245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.07 0.04 0.00 -0.09 0.07 0.02 2 6 -0.03 0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 3 6 -0.01 -0.01 0.05 -0.05 0.03 0.01 0.01 -0.01 -0.01 4 6 -0.01 0.11 0.04 0.06 -0.05 -0.01 0.00 -0.01 0.01 5 6 -0.01 0.04 0.03 0.02 -0.02 0.01 0.01 -0.03 -0.02 6 6 -0.03 0.03 0.00 -0.02 -0.07 -0.08 0.05 -0.01 -0.08 7 6 -0.08 -0.03 -0.06 -0.07 -0.02 -0.02 0.00 -0.03 -0.03 8 6 -0.05 -0.07 -0.11 -0.05 0.06 0.00 0.04 0.02 0.05 9 6 0.01 0.23 0.08 0.12 -0.01 -0.03 0.00 0.07 0.05 10 1 -0.02 0.31 0.12 0.14 -0.04 -0.03 0.01 0.03 0.04 11 6 -0.03 -0.09 0.00 -0.05 0.05 0.10 0.02 0.04 -0.02 12 6 0.00 -0.08 -0.02 -0.04 0.06 0.08 0.02 0.03 0.00 13 6 -0.02 -0.02 -0.03 0.06 0.00 0.04 -0.01 0.06 0.04 14 6 0.04 0.03 0.06 0.13 0.03 0.01 0.00 0.11 0.05 15 6 0.02 0.01 0.03 -0.09 -0.06 0.00 0.10 -0.15 -0.04 16 1 -0.01 -0.04 -0.04 0.08 -0.01 0.03 -0.03 0.08 0.05 17 6 0.01 -0.03 -0.01 0.04 0.00 -0.03 -0.02 -0.02 0.00 18 6 0.04 -0.01 -0.05 0.09 0.05 -0.06 -0.06 -0.05 -0.06 19 6 0.06 -0.05 -0.06 0.07 -0.01 0.05 -0.05 -0.13 -0.02 20 6 0.03 -0.07 -0.08 -0.06 0.11 -0.05 -0.01 -0.02 0.05 21 8 0.00 0.00 0.08 0.02 -0.11 0.05 -0.05 0.03 -0.07 22 1 0.00 -0.08 -0.04 -0.05 0.06 0.02 -0.15 0.08 0.15 23 1 0.01 -0.09 0.04 -0.09 0.03 -0.01 -0.16 0.17 -0.08 24 1 -0.02 0.02 0.00 -0.03 0.01 -0.07 -0.03 -0.08 -0.04 25 1 -0.05 0.02 -0.10 -0.02 -0.01 0.06 0.08 0.02 0.04 26 1 -0.04 0.02 0.08 -0.06 0.04 0.04 0.02 -0.05 0.00 27 1 -0.07 -0.01 -0.06 -0.09 -0.15 -0.19 0.02 -0.10 -0.19 28 1 -0.04 0.00 0.08 0.01 -0.18 0.00 0.02 -0.02 0.03 29 1 0.02 0.08 -0.01 -0.04 0.06 -0.14 0.13 0.12 -0.13 30 1 -0.20 -0.15 -0.24 -0.16 -0.09 -0.05 -0.09 -0.11 -0.14 31 1 0.04 -0.19 0.03 -0.01 -0.05 0.00 0.17 -0.08 0.00 32 1 -0.14 0.16 -0.08 -0.11 0.10 -0.03 -0.07 0.11 0.06 33 1 0.00 0.17 -0.23 0.03 0.10 -0.03 0.01 -0.10 0.12 34 1 -0.10 -0.24 -0.28 -0.11 0.02 -0.06 0.08 0.11 0.15 35 1 0.07 -0.10 0.09 0.09 0.05 0.03 0.01 0.09 0.05 36 1 0.13 0.06 0.12 0.14 0.01 0.00 0.00 0.11 0.05 37 1 0.01 0.03 -0.08 0.02 0.10 -0.16 -0.09 -0.03 -0.11 38 1 0.09 -0.02 -0.07 0.22 0.09 -0.08 0.00 -0.05 -0.08 39 1 0.07 -0.07 -0.07 0.19 -0.13 -0.07 -0.05 -0.23 -0.08 40 1 0.08 -0.04 -0.03 0.02 -0.10 0.22 -0.03 -0.16 0.10 41 1 0.03 -0.04 -0.12 -0.08 0.26 -0.20 -0.06 -0.06 0.16 42 1 0.00 -0.11 -0.10 -0.20 -0.06 -0.11 0.03 0.06 0.08 43 1 -0.01 0.08 -0.10 -0.09 -0.10 0.07 0.07 -0.28 0.10 44 1 0.05 -0.05 0.14 -0.11 0.03 -0.16 0.16 -0.14 -0.14 45 1 0.01 0.14 0.10 -0.13 -0.21 -0.03 0.18 -0.21 -0.14 46 16 0.01 0.03 0.01 -0.01 -0.01 0.03 -0.02 0.03 -0.01 47 16 0.01 -0.02 0.03 -0.02 0.02 -0.06 0.02 -0.02 0.05 48 6 0.00 0.03 0.00 0.00 -0.03 0.02 0.01 0.04 0.00 49 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 50 1 0.00 0.03 -0.01 0.01 -0.02 0.02 0.02 0.05 -0.01 51 1 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.01 0.01 52 1 0.01 0.01 0.01 -0.02 -0.03 0.01 0.02 0.02 0.02 53 1 -0.02 -0.01 -0.02 0.03 0.01 0.03 -0.02 -0.01 -0.02 25 26 27 A A A Frequencies -- 384.4987 397.9605 416.4867 Red. masses -- 2.4401 7.1054 2.5192 Frc consts -- 0.2125 0.6630 0.2575 IR Inten -- 1.3609 2.8800 0.7141 Dip. str. -- 14.1202 28.8711 6.8400 Rot. str. -- -1.9907 5.6675 1.7148 E-M angle -- 113.2408 54.5953 76.4984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.03 -0.09 0.06 0.04 -0.09 0.06 0.03 2 6 0.01 0.01 -0.02 0.02 0.02 -0.02 -0.04 0.01 0.03 3 6 0.02 0.01 0.03 0.06 -0.02 0.04 0.00 0.00 0.01 4 6 0.05 0.02 0.00 0.02 0.06 0.01 -0.03 0.00 0.02 5 6 0.03 0.00 0.01 0.04 0.01 0.01 0.00 -0.01 -0.02 6 6 0.00 -0.04 -0.05 0.02 -0.01 -0.04 0.09 0.05 -0.12 7 6 -0.06 -0.02 -0.05 -0.03 -0.03 -0.06 0.15 -0.07 -0.03 8 6 0.03 0.01 0.03 0.06 -0.03 0.05 0.01 0.02 0.08 9 6 0.07 0.01 -0.02 0.01 0.03 0.01 -0.08 0.00 0.06 10 1 0.06 0.03 -0.01 -0.02 0.03 0.00 -0.09 0.05 0.08 11 6 0.02 -0.03 0.01 0.05 -0.06 -0.04 0.01 -0.01 0.04 12 6 0.02 -0.04 0.01 0.03 -0.09 -0.04 0.00 -0.04 0.01 13 6 0.02 -0.04 0.00 0.01 -0.02 -0.03 -0.03 -0.04 0.02 14 6 0.07 -0.03 -0.02 0.01 -0.04 0.00 -0.08 -0.05 -0.02 15 6 -0.02 0.03 0.02 0.01 -0.01 0.00 -0.09 0.09 0.01 16 1 0.03 -0.04 0.00 0.03 -0.03 -0.05 -0.02 -0.02 0.03 17 6 0.01 -0.02 0.00 -0.03 0.07 0.00 -0.02 0.01 0.02 18 6 0.00 -0.05 0.13 -0.12 0.03 0.07 0.03 0.05 -0.04 19 6 -0.01 0.11 0.00 -0.08 0.01 0.02 0.05 0.01 -0.01 20 6 0.06 -0.03 0.03 -0.02 -0.15 0.01 0.00 -0.02 -0.06 21 8 -0.02 -0.01 -0.01 -0.03 0.04 -0.03 0.01 -0.03 0.03 22 1 -0.15 0.06 0.16 -0.19 0.05 0.22 -0.14 0.05 0.12 23 1 -0.17 0.14 -0.07 -0.20 0.17 -0.09 -0.13 0.13 -0.03 24 1 -0.01 -0.06 -0.08 0.00 -0.10 -0.07 -0.05 -0.05 -0.01 25 1 0.08 0.03 0.00 0.14 0.05 -0.04 0.03 0.02 0.06 26 1 0.02 -0.02 0.06 0.06 -0.06 0.07 0.01 -0.04 0.03 27 1 -0.10 -0.12 -0.18 -0.06 -0.09 -0.15 0.17 -0.05 -0.19 28 1 -0.01 -0.13 0.08 -0.01 -0.06 0.09 0.05 0.11 -0.09 29 1 0.05 0.09 -0.10 0.10 0.10 -0.08 0.13 0.17 -0.17 30 1 -0.19 -0.13 -0.13 -0.14 -0.12 -0.17 0.23 -0.02 -0.16 31 1 0.03 -0.10 0.00 0.07 -0.13 0.00 0.21 -0.14 0.01 32 1 -0.12 0.16 -0.07 -0.08 0.13 -0.07 0.16 -0.15 0.05 33 1 0.01 -0.01 0.04 -0.01 -0.08 0.09 0.01 -0.06 0.12 34 1 0.01 0.02 0.03 0.08 0.02 0.10 0.01 0.07 0.12 35 1 0.08 -0.03 -0.02 0.03 -0.08 0.00 -0.01 0.05 -0.09 36 1 0.09 -0.05 -0.03 0.03 -0.04 0.01 -0.15 -0.10 -0.10 37 1 0.12 -0.15 0.29 -0.05 -0.08 0.13 -0.03 0.13 -0.09 38 1 -0.22 -0.08 0.19 -0.23 0.05 0.12 0.13 0.05 -0.08 39 1 -0.09 0.32 0.15 -0.17 0.05 0.08 0.06 -0.02 -0.04 40 1 -0.04 0.18 -0.25 0.02 0.10 -0.08 0.08 0.02 0.02 41 1 0.08 -0.08 0.06 -0.02 -0.15 0.01 0.01 0.06 -0.16 42 1 0.13 0.01 0.03 0.00 -0.15 0.00 -0.06 -0.12 -0.10 43 1 0.04 0.10 0.01 0.06 0.04 -0.01 -0.12 0.18 -0.17 44 1 -0.10 0.08 0.03 -0.04 0.00 0.04 -0.06 0.04 0.09 45 1 -0.05 -0.02 0.02 0.01 -0.02 -0.01 -0.17 0.21 0.15 46 16 -0.06 -0.03 -0.08 0.16 0.03 0.23 0.00 0.00 -0.02 47 16 0.00 0.04 0.04 -0.08 0.06 -0.25 0.02 -0.02 0.01 48 6 -0.02 0.00 -0.01 0.01 -0.06 0.03 0.01 0.00 0.00 49 6 0.03 0.01 -0.01 -0.06 -0.03 0.00 0.01 0.01 0.00 50 1 -0.03 0.00 -0.04 0.00 -0.09 0.07 0.01 0.00 0.00 51 1 -0.03 -0.03 0.05 0.00 0.07 -0.12 0.01 -0.01 0.01 52 1 0.02 -0.02 0.00 -0.09 -0.07 -0.01 0.02 0.03 -0.01 53 1 0.04 0.00 -0.03 0.07 0.05 0.09 -0.02 0.00 0.00 28 29 30 A A A Frequencies -- 424.0791 447.7643 463.5945 Red. masses -- 2.4200 2.7662 3.5660 Frc consts -- 0.2564 0.3268 0.4515 IR Inten -- 0.2711 3.2219 1.5045 Dip. str. -- 2.5504 28.7059 12.9467 Rot. str. -- -1.2496 5.4021 -8.5901 E-M angle -- 113.5113 71.1028 166.4608 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.03 -0.01 0.01 0.08 -0.01 0.01 0.04 2 6 0.01 -0.04 -0.01 0.08 0.05 -0.03 0.01 0.01 0.02 3 6 -0.06 0.03 0.13 0.11 -0.07 0.08 0.03 -0.05 -0.01 4 6 -0.01 0.06 0.05 -0.01 0.14 0.00 -0.05 0.04 0.01 5 6 -0.02 0.09 0.07 0.04 0.03 0.03 -0.03 0.01 -0.03 6 6 -0.03 0.08 -0.09 0.01 -0.01 0.03 -0.02 0.05 0.01 7 6 0.07 -0.10 -0.06 -0.05 0.02 -0.02 0.04 0.01 -0.01 8 6 -0.02 0.06 -0.01 0.08 -0.12 -0.04 0.02 -0.08 -0.03 9 6 0.01 -0.07 -0.02 -0.03 -0.09 -0.10 -0.05 -0.03 -0.02 10 1 0.02 -0.10 -0.03 -0.05 -0.22 -0.19 -0.04 -0.07 -0.04 11 6 -0.01 0.06 -0.03 0.02 -0.04 -0.02 0.01 -0.03 0.06 12 6 -0.02 0.04 -0.01 -0.01 0.03 0.02 0.06 0.06 0.04 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.06 0.05 0.04 14 6 0.01 -0.05 -0.02 -0.05 -0.02 -0.03 -0.03 0.05 0.03 15 6 0.04 -0.04 -0.01 -0.01 0.00 0.02 -0.02 0.02 -0.05 16 1 0.01 -0.03 -0.02 -0.01 0.03 0.03 0.03 0.07 0.06 17 6 0.02 0.00 -0.01 -0.03 0.04 0.02 0.10 -0.06 0.02 18 6 0.00 -0.02 0.02 0.00 0.09 -0.04 0.05 -0.13 -0.01 19 6 -0.03 0.01 0.03 0.00 0.01 0.06 0.01 -0.05 -0.05 20 6 -0.01 0.05 0.05 -0.06 0.04 -0.01 0.01 0.04 0.00 21 8 0.01 0.02 -0.04 -0.06 0.02 -0.03 -0.05 -0.03 0.03 22 1 0.11 -0.12 -0.14 -0.14 -0.03 0.27 -0.06 0.00 0.13 23 1 0.06 -0.28 0.14 -0.13 0.13 -0.05 -0.05 0.10 -0.03 24 1 0.01 -0.05 0.02 0.07 -0.17 -0.01 0.01 -0.10 0.05 25 1 0.00 -0.04 -0.12 0.26 0.10 -0.20 0.11 0.03 -0.04 26 1 -0.08 0.03 0.19 0.11 -0.06 0.09 0.05 -0.04 -0.04 27 1 0.03 -0.03 -0.19 -0.06 -0.01 0.01 0.00 0.06 0.03 28 1 0.00 0.04 -0.11 -0.01 -0.03 0.12 -0.05 0.11 0.03 29 1 -0.10 0.22 -0.16 0.08 0.00 0.04 0.05 0.03 0.03 30 1 0.12 -0.10 -0.34 -0.12 -0.03 -0.03 0.11 0.06 -0.02 31 1 0.13 -0.34 0.07 -0.12 -0.03 0.01 0.03 0.02 -0.01 32 1 0.08 -0.09 -0.08 -0.05 0.10 -0.15 0.06 -0.07 0.02 33 1 -0.03 0.25 -0.11 0.07 0.03 -0.11 0.11 0.04 -0.10 34 1 0.04 -0.11 -0.14 0.06 -0.22 -0.13 -0.06 -0.16 -0.14 35 1 -0.01 -0.02 -0.02 -0.11 0.02 -0.02 -0.10 0.06 0.06 36 1 -0.02 -0.04 -0.02 -0.06 -0.02 -0.03 -0.04 0.07 0.05 37 1 0.01 -0.05 0.03 -0.10 0.17 -0.17 0.10 -0.18 0.05 38 1 -0.03 -0.01 0.04 0.17 0.12 -0.08 -0.04 -0.16 0.00 39 1 -0.04 0.03 0.04 0.04 -0.09 -0.02 0.03 -0.01 -0.03 40 1 -0.07 0.00 0.02 0.02 -0.02 0.17 -0.07 -0.10 -0.07 41 1 0.00 -0.02 0.11 -0.07 0.15 -0.12 -0.05 0.07 0.04 42 1 0.02 0.12 0.09 -0.16 -0.07 -0.06 0.01 0.02 -0.02 43 1 0.02 -0.12 0.07 0.03 -0.02 0.10 -0.05 0.00 -0.08 44 1 0.09 -0.06 -0.03 -0.05 0.04 -0.01 -0.01 0.07 -0.17 45 1 0.11 -0.03 -0.06 0.02 -0.08 -0.04 -0.11 -0.06 -0.01 46 16 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.03 -0.05 0.09 47 16 -0.01 0.01 0.00 0.02 -0.04 0.02 0.02 0.10 0.02 48 6 0.00 -0.01 0.00 0.01 0.01 0.02 -0.08 -0.09 -0.14 49 6 0.00 0.00 -0.01 0.00 -0.01 0.02 0.02 0.07 -0.17 50 1 -0.01 -0.01 -0.01 0.03 0.03 0.03 -0.23 -0.23 -0.25 51 1 -0.01 0.00 0.00 0.03 -0.03 0.01 -0.21 0.09 0.00 52 1 -0.01 -0.01 -0.01 0.01 0.00 0.03 0.04 0.21 -0.32 53 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.14 0.15 -0.01 31 32 33 A A A Frequencies -- 470.9969 491.7288 511.2314 Red. masses -- 2.8939 3.1859 2.8441 Frc consts -- 0.3782 0.4539 0.4380 IR Inten -- 0.4993 2.4879 6.5323 Dip. str. -- 4.2292 20.1847 50.9749 Rot. str. -- 0.5385 -16.9659 23.7792 E-M angle -- 86.2848 153.8349 57.2985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.01 -0.03 -0.01 0.00 -0.03 -0.03 2 6 -0.01 0.00 -0.03 -0.04 -0.04 0.04 -0.01 0.00 -0.03 3 6 0.00 0.02 0.00 0.03 -0.06 -0.06 -0.01 0.04 0.04 4 6 0.04 -0.01 0.00 -0.01 -0.04 0.04 0.09 -0.06 -0.02 5 6 0.04 0.00 0.01 -0.05 0.05 -0.07 0.06 0.05 0.01 6 6 0.01 -0.04 0.02 -0.09 0.08 0.03 -0.02 -0.03 0.02 7 6 -0.03 0.01 0.00 0.06 0.08 -0.07 0.00 0.05 -0.05 8 6 0.01 0.05 0.01 0.08 -0.06 -0.04 -0.01 0.05 -0.03 9 6 0.01 0.06 0.06 -0.01 0.06 0.11 0.02 -0.08 0.05 10 1 -0.02 0.12 0.08 0.00 0.17 0.18 -0.03 -0.02 0.06 11 6 0.00 0.04 -0.08 0.04 0.02 -0.01 0.01 0.03 0.06 12 6 -0.07 -0.04 -0.02 0.04 0.01 0.06 0.11 -0.01 0.03 13 6 -0.05 -0.08 0.02 0.07 -0.08 0.10 0.03 0.00 0.16 14 6 0.00 -0.06 -0.02 0.03 -0.05 0.00 -0.02 -0.01 0.01 15 6 0.02 -0.06 0.08 0.00 -0.06 0.03 0.03 0.06 -0.03 16 1 -0.06 -0.11 0.02 0.09 -0.06 0.10 0.04 0.02 0.16 17 6 -0.02 0.01 0.08 0.06 -0.05 0.01 -0.08 0.04 0.08 18 6 0.02 0.10 -0.01 0.09 -0.04 0.00 -0.15 0.06 -0.01 19 6 -0.01 0.05 0.10 -0.03 0.03 0.07 0.02 -0.07 -0.08 20 6 -0.05 -0.02 0.01 -0.04 0.01 0.02 0.06 -0.06 -0.03 21 8 0.01 0.05 -0.08 -0.09 0.02 -0.09 -0.09 -0.01 -0.02 22 1 0.02 -0.02 -0.08 -0.06 -0.03 0.06 0.03 -0.03 -0.09 23 1 0.03 -0.05 -0.01 -0.01 0.07 -0.05 0.01 -0.10 0.02 24 1 -0.01 0.10 -0.06 -0.04 0.08 0.02 -0.01 0.18 -0.11 25 1 -0.11 -0.02 0.02 -0.15 -0.06 0.10 -0.18 -0.05 0.07 26 1 -0.01 0.01 0.03 0.05 -0.10 -0.08 -0.04 0.02 0.10 27 1 -0.03 -0.03 0.02 -0.16 0.16 0.09 -0.14 0.00 0.01 28 1 0.03 -0.09 0.01 -0.11 0.09 0.07 0.04 -0.17 0.01 29 1 -0.02 -0.06 0.02 -0.03 -0.02 0.09 -0.10 -0.05 0.02 30 1 -0.10 -0.04 0.02 0.16 0.14 -0.11 -0.04 0.02 -0.04 31 1 -0.03 0.02 -0.01 0.10 0.08 -0.08 -0.05 0.02 -0.03 32 1 -0.06 0.09 -0.03 0.08 -0.03 0.02 0.00 0.10 -0.13 33 1 -0.07 -0.06 0.07 0.14 0.00 -0.08 0.11 0.26 -0.15 34 1 0.10 0.12 0.11 0.06 -0.11 -0.09 -0.10 -0.11 -0.22 35 1 0.11 0.02 -0.09 0.13 0.14 -0.10 0.06 0.24 -0.10 36 1 -0.02 -0.15 -0.12 -0.04 -0.18 -0.16 -0.15 -0.15 -0.19 37 1 -0.11 0.21 -0.19 0.02 -0.03 -0.11 -0.10 0.09 0.08 38 1 0.26 0.12 -0.09 0.20 -0.03 -0.02 -0.19 0.01 -0.02 39 1 -0.04 0.03 0.10 -0.07 0.15 0.15 0.03 -0.21 -0.17 40 1 0.02 0.07 0.09 -0.12 0.03 -0.09 0.17 -0.04 0.09 41 1 0.00 0.02 -0.11 -0.07 0.14 -0.10 -0.01 -0.05 0.05 42 1 -0.13 -0.09 -0.01 -0.14 -0.14 -0.04 0.11 -0.05 -0.04 43 1 0.03 -0.09 0.14 -0.06 -0.11 0.03 0.03 0.14 -0.14 44 1 0.06 -0.13 0.20 0.07 -0.08 -0.03 -0.01 0.10 -0.05 45 1 0.15 0.04 0.02 -0.01 -0.04 0.04 -0.08 0.04 0.05 46 16 -0.01 -0.05 0.03 -0.02 0.01 -0.04 -0.01 0.00 0.00 47 16 0.05 0.03 0.03 -0.03 0.02 -0.06 0.02 0.00 -0.01 48 6 -0.05 -0.07 -0.11 0.03 0.03 0.06 0.00 -0.01 -0.01 49 6 0.02 0.06 -0.13 0.00 -0.01 0.06 0.02 0.02 -0.01 50 1 -0.16 -0.18 -0.19 0.09 0.09 0.10 -0.02 -0.02 -0.02 51 1 -0.15 0.05 0.00 0.09 -0.07 0.02 -0.01 0.00 0.02 52 1 0.05 0.20 -0.26 -0.02 -0.10 0.13 0.03 0.05 -0.03 53 1 -0.16 0.11 -0.01 0.12 -0.03 0.01 -0.02 0.03 0.01 34 35 36 A A A Frequencies -- 520.6348 530.9625 563.2600 Red. masses -- 3.7870 2.7498 3.1172 Frc consts -- 0.6048 0.4568 0.5827 IR Inten -- 2.4189 6.2254 6.0952 Dip. str. -- 18.5353 46.7750 43.1706 Rot. str. -- -4.7939 0.7825 9.9208 E-M angle -- 100.7102 88.3517 65.4345 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.06 -0.04 -0.02 0.01 0.02 0.00 0.04 2 6 0.03 0.04 -0.08 0.00 0.02 -0.02 0.01 -0.02 0.05 3 6 0.02 0.05 0.01 0.03 -0.03 0.03 -0.01 -0.04 -0.03 4 6 -0.06 0.10 -0.02 0.06 0.01 0.01 -0.03 0.00 0.00 5 6 0.02 -0.09 0.07 0.09 0.04 -0.02 -0.09 -0.01 0.00 6 6 0.13 -0.09 -0.01 0.02 -0.06 0.03 -0.07 0.09 -0.02 7 6 -0.08 -0.10 0.15 0.02 0.08 -0.09 0.00 -0.04 0.03 8 6 0.02 0.11 -0.03 -0.01 -0.04 0.01 0.02 -0.05 -0.01 9 6 -0.10 0.06 -0.02 -0.05 -0.03 0.10 0.10 0.01 -0.12 10 1 -0.17 0.06 -0.05 -0.12 0.02 0.10 0.18 -0.05 -0.11 11 6 -0.01 0.09 0.03 -0.04 0.01 -0.02 0.01 0.01 -0.08 12 6 0.01 -0.01 0.05 -0.10 0.05 -0.01 -0.07 -0.03 0.04 13 6 0.00 -0.07 0.11 -0.08 -0.04 -0.03 -0.04 -0.06 0.12 14 6 -0.10 -0.04 -0.01 -0.07 -0.09 -0.02 0.11 0.02 0.00 15 6 -0.01 -0.03 0.06 -0.02 -0.01 0.05 -0.09 -0.03 0.14 16 1 -0.01 -0.02 0.14 -0.07 -0.07 -0.05 -0.05 -0.07 0.12 17 6 0.03 -0.09 0.04 -0.01 -0.06 -0.04 -0.08 -0.04 0.07 18 6 0.08 -0.10 -0.01 0.03 -0.09 0.00 -0.07 0.01 0.00 19 6 0.03 -0.03 -0.04 0.05 -0.02 -0.09 0.08 -0.03 -0.12 20 6 0.03 0.01 0.00 0.02 0.17 0.00 0.05 0.05 -0.04 21 8 -0.09 0.01 -0.07 0.05 -0.01 0.02 0.00 0.05 -0.07 22 1 0.11 0.00 -0.18 -0.10 -0.04 0.09 0.02 0.02 0.07 23 1 0.09 -0.10 0.02 -0.08 0.04 -0.04 0.02 0.05 0.01 24 1 0.04 -0.11 0.00 -0.02 0.12 -0.10 0.02 -0.09 0.10 25 1 0.17 0.08 -0.20 -0.10 0.00 0.02 0.08 0.00 0.00 26 1 0.02 0.06 0.00 0.00 -0.02 0.10 0.02 -0.03 -0.11 27 1 0.29 -0.17 -0.03 -0.13 0.01 0.04 0.01 0.06 -0.01 28 1 0.11 0.02 -0.07 0.05 -0.17 0.07 -0.10 0.17 -0.02 29 1 0.12 0.00 -0.05 0.01 -0.12 0.05 -0.02 0.10 -0.02 30 1 -0.15 -0.14 0.25 -0.07 0.02 -0.06 0.10 0.02 -0.02 31 1 -0.13 -0.02 0.11 -0.01 0.06 -0.08 0.04 -0.05 0.04 32 1 -0.09 -0.03 0.09 0.00 0.17 -0.17 0.02 -0.14 0.11 33 1 0.11 0.21 -0.10 -0.07 -0.10 0.06 -0.05 -0.16 0.06 34 1 -0.03 0.03 -0.13 0.05 0.02 0.09 0.11 0.02 0.10 35 1 -0.09 0.10 -0.06 0.08 0.02 -0.12 0.00 0.01 0.06 36 1 -0.09 -0.14 -0.11 -0.20 -0.14 -0.13 0.26 -0.03 0.01 37 1 0.08 -0.06 0.00 0.13 -0.11 0.15 0.02 0.07 0.16 38 1 0.09 -0.14 -0.03 -0.14 -0.12 0.03 -0.19 -0.06 -0.01 39 1 0.03 0.06 0.01 0.21 -0.10 -0.19 0.20 -0.19 -0.26 40 1 -0.05 -0.05 -0.12 -0.06 -0.15 0.10 0.13 -0.09 0.15 41 1 0.01 0.01 0.02 0.06 -0.04 0.19 0.07 -0.08 0.08 42 1 0.05 0.01 -0.01 0.16 0.37 0.09 0.18 0.15 -0.02 43 1 -0.03 -0.02 0.03 -0.01 -0.05 0.12 -0.06 0.01 0.13 44 1 0.01 -0.05 0.08 -0.01 -0.04 0.10 -0.10 -0.07 0.26 45 1 -0.01 0.02 0.09 0.07 0.02 -0.02 -0.04 0.06 0.14 46 16 0.00 0.01 -0.01 0.02 0.02 0.02 0.01 0.01 0.00 47 16 -0.02 0.04 -0.06 -0.01 0.01 -0.01 0.01 0.01 -0.02 48 6 0.02 0.03 0.02 0.01 0.03 0.00 0.00 0.02 -0.01 49 6 0.01 0.01 0.03 0.00 0.01 0.01 0.02 0.02 -0.01 50 1 0.05 0.06 0.04 0.01 0.03 0.01 0.00 0.01 -0.02 51 1 0.05 -0.02 0.01 0.02 0.02 -0.01 0.00 0.01 0.01 52 1 0.00 -0.06 0.07 0.00 -0.01 0.02 0.02 0.03 0.00 53 1 0.10 0.00 0.00 0.02 0.00 -0.01 0.01 0.02 -0.01 37 38 39 A A A Frequencies -- 577.9990 596.9772 643.1411 Red. masses -- 3.0612 3.6262 3.3693 Frc consts -- 0.6026 0.7614 0.8211 IR Inten -- 2.0671 2.8453 2.7180 Dip. str. -- 14.2676 19.0144 16.8600 Rot. str. -- -1.1508 -19.3857 -12.1644 E-M angle -- 95.8476 131.3441 157.5778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.01 0.03 0.02 0.00 -0.07 0.14 2 6 0.01 -0.01 0.01 0.02 0.04 -0.01 -0.01 -0.04 0.12 3 6 -0.03 0.02 0.06 -0.07 0.01 -0.01 -0.06 -0.07 0.02 4 6 0.04 -0.05 -0.02 0.01 0.04 -0.01 -0.08 0.06 0.02 5 6 0.06 0.04 0.00 0.00 0.00 0.02 0.00 -0.06 -0.12 6 6 0.01 -0.03 0.01 0.00 0.00 -0.01 0.07 -0.09 0.01 7 6 0.03 0.05 -0.06 -0.01 -0.03 0.01 0.04 0.11 -0.13 8 6 -0.03 0.03 0.01 -0.16 -0.13 -0.01 0.00 0.10 0.03 9 6 -0.02 -0.11 -0.01 0.01 -0.01 -0.02 0.03 0.05 -0.09 10 1 0.00 -0.24 -0.08 -0.02 -0.04 -0.04 0.11 -0.08 -0.13 11 6 0.01 -0.03 -0.09 -0.03 -0.08 -0.09 -0.04 0.13 0.09 12 6 -0.04 -0.06 0.02 0.04 0.05 -0.05 -0.03 -0.01 -0.06 13 6 -0.04 0.12 0.02 0.01 -0.04 0.17 -0.07 -0.05 0.00 14 6 -0.06 0.20 0.06 0.01 -0.01 0.03 0.03 0.01 -0.03 15 6 -0.08 -0.02 0.10 0.12 0.08 -0.13 0.05 0.04 -0.05 16 1 -0.13 0.18 0.09 -0.10 -0.09 0.19 -0.15 -0.06 0.02 17 6 0.04 -0.05 0.03 0.01 -0.07 0.18 -0.05 -0.06 0.09 18 6 0.11 -0.08 -0.02 0.01 -0.04 0.01 0.00 -0.01 0.02 19 6 0.04 -0.02 -0.02 -0.04 -0.01 0.03 0.00 0.00 0.02 20 6 0.03 -0.12 -0.03 -0.02 0.03 0.01 0.01 -0.04 -0.01 21 8 0.03 0.06 -0.04 0.13 0.01 0.07 -0.01 -0.05 0.01 22 1 0.02 -0.02 -0.01 0.01 0.05 0.00 0.02 -0.06 0.13 23 1 -0.01 -0.10 0.06 -0.01 0.02 0.02 0.02 -0.04 0.14 24 1 0.01 0.06 -0.03 0.02 -0.02 -0.02 0.00 -0.16 0.19 25 1 -0.06 -0.03 0.04 0.08 0.05 -0.04 0.08 -0.01 -0.03 26 1 -0.06 0.04 0.12 -0.12 0.13 -0.01 -0.04 -0.07 -0.02 27 1 -0.09 -0.01 -0.01 0.02 -0.02 -0.03 0.03 0.00 0.10 28 1 0.06 -0.16 0.01 0.01 0.00 -0.02 0.02 -0.01 0.07 29 1 -0.06 -0.04 0.00 -0.02 0.03 -0.03 0.21 -0.22 0.09 30 1 -0.02 0.02 -0.07 -0.03 -0.05 -0.01 0.03 0.12 -0.02 31 1 -0.02 0.01 -0.04 0.00 -0.06 0.03 0.08 0.25 -0.21 32 1 0.03 0.09 -0.14 -0.02 0.01 -0.01 0.02 0.10 -0.05 33 1 -0.16 -0.01 0.04 -0.35 -0.35 0.13 0.19 0.23 -0.06 34 1 0.06 0.05 0.07 -0.07 0.07 0.21 0.01 -0.07 -0.12 35 1 -0.13 0.15 0.11 0.02 0.18 -0.04 -0.06 -0.16 0.06 36 1 -0.12 0.27 0.12 -0.01 -0.16 -0.13 0.22 0.05 0.09 37 1 0.03 0.02 -0.10 -0.12 0.10 -0.15 -0.09 0.12 -0.07 38 1 0.23 -0.09 -0.07 0.23 -0.10 -0.11 0.16 -0.03 -0.05 39 1 -0.06 0.17 0.12 -0.04 0.03 0.05 -0.04 0.06 0.07 40 1 -0.01 0.05 -0.28 -0.07 -0.01 -0.02 0.02 0.04 -0.07 41 1 0.02 0.00 -0.15 -0.04 0.03 0.02 0.05 -0.13 0.04 42 1 -0.04 -0.24 -0.09 -0.05 0.03 0.03 0.03 0.07 0.06 43 1 -0.04 0.02 0.10 0.12 0.08 -0.13 0.08 0.06 -0.04 44 1 -0.13 -0.02 0.18 0.13 0.07 -0.10 0.03 0.01 0.04 45 1 -0.06 0.00 0.10 0.13 0.10 -0.13 0.10 0.09 -0.08 46 16 -0.01 0.00 -0.01 -0.02 0.00 -0.03 0.01 0.00 0.00 47 16 -0.01 0.02 -0.02 -0.01 0.03 -0.06 0.00 0.01 -0.02 48 6 0.00 0.01 0.01 0.01 0.03 0.01 0.00 0.03 -0.01 49 6 0.00 0.00 0.01 0.02 0.02 0.01 0.02 0.02 0.00 50 1 0.02 0.03 0.02 0.04 0.06 0.02 0.01 0.04 0.00 51 1 0.02 -0.02 0.00 0.04 -0.04 0.03 0.01 0.00 0.01 52 1 -0.01 -0.03 0.04 0.01 -0.03 0.05 0.02 0.00 0.02 53 1 0.04 0.00 0.00 0.09 0.02 -0.01 0.03 0.01 -0.03 40 41 42 A A A Frequencies -- 650.2847 678.9522 682.8823 Red. masses -- 3.2075 5.2166 4.1717 Frc consts -- 0.7991 1.4168 1.1462 IR Inten -- 10.3283 0.4966 5.3066 Dip. str. -- 63.3627 2.9182 31.0009 Rot. str. -- 24.0845 4.1039 16.1683 E-M angle -- 54.7785 41.7631 48.0841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.03 0.00 0.15 -0.04 0.00 -0.18 2 6 -0.06 -0.02 0.03 0.08 0.05 0.02 -0.10 -0.06 -0.03 3 6 -0.08 0.00 -0.07 -0.08 -0.03 0.07 0.12 0.03 -0.08 4 6 -0.08 0.18 0.16 0.03 -0.06 -0.14 -0.03 0.06 0.16 5 6 0.03 -0.03 -0.05 -0.02 -0.03 -0.03 0.02 0.03 0.04 6 6 0.08 -0.09 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.01 7 6 0.03 0.06 -0.06 0.00 0.00 -0.01 0.00 -0.01 0.02 8 6 -0.10 -0.01 -0.04 -0.06 -0.03 0.01 0.09 0.04 -0.01 9 6 0.00 -0.03 0.05 -0.05 0.09 -0.05 0.07 -0.11 0.06 10 1 0.04 -0.20 -0.02 -0.13 0.21 -0.02 0.16 -0.26 0.02 11 6 0.00 0.01 -0.06 0.01 0.05 -0.02 -0.02 -0.05 0.04 12 6 0.05 0.00 0.06 0.03 0.00 0.03 -0.05 -0.01 -0.06 13 6 0.13 0.01 0.04 0.04 -0.02 0.03 -0.07 0.02 -0.02 14 6 0.04 -0.02 0.02 -0.05 -0.04 -0.02 0.06 0.04 0.02 15 6 -0.04 -0.02 0.06 -0.01 -0.02 0.02 0.02 0.03 -0.03 16 1 0.23 0.00 0.00 0.08 0.00 0.02 -0.18 -0.02 0.00 17 6 0.06 0.09 -0.08 0.03 0.03 -0.02 -0.03 -0.06 0.11 18 6 -0.04 0.05 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 20 6 0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 21 8 0.04 0.04 -0.03 0.03 0.01 -0.03 -0.05 -0.02 0.05 22 1 0.03 -0.03 -0.16 0.05 0.04 0.17 -0.08 -0.05 -0.18 23 1 0.06 -0.08 0.05 -0.04 -0.02 0.11 0.04 0.04 -0.15 24 1 -0.06 -0.29 0.09 0.09 0.19 -0.01 -0.10 -0.21 0.00 25 1 0.19 0.05 -0.26 -0.07 0.01 0.15 0.06 -0.02 -0.16 26 1 -0.13 0.06 0.00 -0.08 0.06 -0.01 0.12 -0.09 0.01 27 1 0.08 -0.05 0.05 0.01 0.00 0.01 -0.02 0.01 -0.01 28 1 0.05 -0.04 0.03 -0.01 0.01 0.00 0.00 -0.01 0.00 29 1 0.13 -0.14 0.04 0.03 -0.04 0.00 -0.05 0.05 0.00 30 1 -0.01 0.05 0.02 -0.01 0.00 -0.02 0.01 0.00 0.02 31 1 0.05 0.15 -0.11 -0.01 0.00 -0.02 0.01 -0.01 0.02 32 1 0.01 0.08 -0.02 0.00 0.01 -0.03 0.00 -0.02 0.04 33 1 -0.18 -0.21 0.07 -0.06 0.02 -0.01 0.13 0.02 0.00 34 1 -0.04 0.15 0.13 0.02 -0.09 -0.01 -0.03 0.09 -0.02 35 1 0.08 0.14 -0.05 -0.09 0.00 -0.01 0.11 -0.02 0.02 36 1 -0.06 -0.08 -0.09 0.02 -0.07 -0.02 0.00 0.08 0.04 37 1 0.08 -0.11 0.11 0.04 -0.06 0.03 -0.09 0.11 -0.07 38 1 -0.24 0.07 0.07 -0.07 0.01 0.02 0.16 -0.07 -0.07 39 1 0.00 -0.08 -0.07 0.00 -0.03 -0.03 0.03 0.01 0.00 40 1 0.07 0.02 0.06 0.01 -0.01 0.02 -0.01 -0.02 0.01 41 1 -0.02 0.02 -0.02 -0.02 0.01 0.01 0.03 -0.07 0.03 42 1 0.02 -0.09 -0.04 0.01 -0.02 -0.01 0.01 0.09 0.03 43 1 -0.07 -0.04 0.03 -0.03 -0.02 0.00 0.06 0.05 0.00 44 1 -0.04 0.01 -0.03 0.01 -0.02 -0.02 -0.01 0.02 0.06 45 1 -0.11 -0.08 0.09 -0.04 -0.03 0.04 0.08 0.07 -0.07 46 16 -0.01 0.01 0.00 0.01 0.09 -0.04 0.01 0.00 -0.01 47 16 0.01 -0.01 0.02 0.13 0.09 0.02 0.09 0.08 -0.01 48 6 -0.01 -0.05 0.01 -0.08 -0.23 0.00 -0.04 0.01 -0.04 49 6 -0.02 -0.03 0.01 -0.26 -0.22 0.06 -0.20 -0.13 0.02 50 1 -0.01 -0.05 0.00 0.11 -0.04 0.12 0.13 0.16 0.12 51 1 -0.02 -0.02 -0.01 0.08 -0.32 -0.32 0.12 -0.14 -0.30 52 1 -0.02 0.00 -0.03 -0.21 -0.08 -0.01 -0.16 -0.13 0.11 53 1 -0.04 -0.01 0.04 -0.28 -0.15 0.19 -0.12 -0.17 -0.07 43 44 45 A A A Frequencies -- 689.5399 728.5195 751.1246 Red. masses -- 3.8176 3.1478 3.2379 Frc consts -- 1.0694 0.9843 1.0763 IR Inten -- 5.7006 2.4175 12.9104 Dip. str. -- 32.9812 13.2384 68.5703 Rot. str. -- -2.2130 -10.1303 26.8942 E-M angle -- 93.7581 109.6828 69.5110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 0.00 -0.05 0.04 0.01 -0.02 0.02 2 6 -0.03 -0.02 -0.01 0.11 0.13 -0.09 0.01 0.01 -0.03 3 6 0.04 0.01 -0.02 -0.05 -0.10 -0.06 0.05 -0.01 0.03 4 6 -0.01 0.02 0.05 0.10 0.08 0.03 0.00 -0.01 -0.02 5 6 0.00 0.01 0.01 -0.04 -0.05 -0.06 -0.02 -0.02 -0.03 6 6 -0.01 0.01 0.00 -0.07 0.06 -0.02 -0.01 0.00 -0.01 7 6 0.00 0.00 0.01 -0.03 -0.06 0.06 -0.01 -0.01 0.00 8 6 0.03 0.01 0.00 -0.03 -0.02 -0.01 0.03 0.06 0.02 9 6 0.03 -0.04 0.01 0.02 -0.07 0.12 -0.03 -0.01 0.02 10 1 0.06 -0.10 0.00 -0.03 -0.27 -0.02 -0.05 0.02 0.02 11 6 -0.01 -0.01 0.02 -0.07 0.18 0.06 -0.04 -0.02 0.00 12 6 -0.03 0.00 -0.03 -0.06 0.02 -0.04 -0.08 -0.07 -0.10 13 6 -0.04 0.00 0.00 -0.01 0.01 -0.01 0.11 0.02 -0.01 14 6 0.02 0.03 0.01 0.03 0.03 0.06 -0.01 0.04 0.02 15 6 0.01 0.02 -0.02 0.00 0.02 -0.01 -0.03 -0.03 0.01 16 1 -0.07 -0.01 0.01 0.03 -0.04 -0.05 -0.04 -0.04 0.01 17 6 -0.05 -0.04 0.02 -0.03 0.01 -0.05 0.27 0.12 0.17 18 6 0.02 -0.02 0.01 0.02 0.00 0.01 0.00 0.05 0.01 19 6 0.00 -0.01 0.00 0.04 -0.02 0.00 -0.06 0.03 -0.02 20 6 0.00 0.00 -0.01 0.02 -0.11 -0.02 -0.08 -0.03 -0.06 21 8 -0.01 -0.01 0.02 0.03 -0.04 -0.01 0.00 -0.01 0.03 22 1 -0.03 -0.02 -0.04 -0.08 -0.05 0.20 -0.05 -0.04 0.10 23 1 0.01 0.02 -0.05 -0.12 0.04 -0.09 -0.05 0.01 -0.04 24 1 -0.03 -0.06 0.00 0.09 0.20 -0.18 0.01 0.07 -0.04 25 1 0.02 -0.01 -0.05 -0.03 0.10 -0.21 -0.05 0.00 -0.02 26 1 0.05 -0.04 0.00 -0.03 -0.03 -0.17 0.08 -0.04 -0.02 27 1 -0.01 0.01 0.00 -0.02 0.08 0.02 0.01 0.02 0.02 28 1 0.00 0.00 0.00 -0.13 0.18 0.01 -0.04 0.06 0.02 29 1 -0.02 0.02 0.00 0.03 0.03 0.01 0.05 -0.02 0.01 30 1 0.00 0.00 0.01 0.00 -0.04 0.09 0.01 0.01 0.03 31 1 0.00 0.00 0.01 0.01 0.00 0.03 0.02 0.04 -0.02 32 1 0.00 -0.01 0.01 -0.03 -0.11 0.14 -0.01 -0.03 0.06 33 1 0.05 0.01 0.00 0.15 -0.09 0.00 0.03 0.14 -0.02 34 1 0.00 0.02 -0.01 0.05 -0.05 0.00 0.01 0.00 -0.04 35 1 0.03 0.00 0.01 0.25 0.23 -0.10 -0.01 0.09 0.01 36 1 0.00 0.03 0.01 -0.21 -0.07 -0.14 -0.07 0.04 0.00 37 1 -0.04 0.05 -0.05 0.01 0.03 0.00 0.06 -0.14 0.01 38 1 0.11 -0.02 -0.02 0.04 0.06 0.03 -0.09 -0.08 -0.04 39 1 0.00 0.05 0.03 -0.08 0.11 0.12 0.13 -0.24 -0.25 40 1 -0.03 -0.01 -0.06 0.07 0.08 -0.22 0.08 -0.03 0.36 41 1 0.01 -0.04 0.02 0.06 -0.17 0.00 0.06 -0.37 0.17 42 1 0.00 0.05 0.02 0.01 -0.01 0.06 0.16 0.29 0.08 43 1 0.03 0.02 0.00 0.01 -0.02 0.06 0.03 0.02 0.03 44 1 0.00 0.00 0.03 0.00 -0.01 0.04 -0.07 -0.08 0.18 45 1 0.05 0.04 -0.04 0.06 0.03 -0.06 0.06 0.07 -0.03 46 16 0.02 0.16 -0.05 0.00 0.00 0.01 -0.03 -0.01 -0.03 47 16 -0.05 -0.02 -0.01 0.01 0.00 0.01 -0.03 -0.01 -0.02 48 6 -0.01 -0.33 0.08 0.00 0.01 0.00 -0.01 -0.02 0.01 49 6 0.14 0.03 0.05 -0.01 0.00 0.00 0.00 0.01 0.00 50 1 -0.10 -0.36 -0.09 -0.01 0.00 -0.01 0.02 0.00 0.05 51 1 -0.14 -0.21 0.32 0.00 0.03 -0.02 0.01 -0.09 0.05 52 1 0.14 0.24 -0.24 0.00 0.00 -0.01 -0.02 -0.08 0.05 53 1 -0.07 0.24 0.45 -0.02 -0.01 -0.02 0.15 0.05 0.02 46 47 48 A A A Frequencies -- 784.5651 804.6481 810.6592 Red. masses -- 2.8748 2.7092 1.7859 Frc consts -- 1.0426 1.0335 0.6915 IR Inten -- 8.1609 19.2578 1.5743 Dip. str. -- 41.4972 95.4789 7.7473 Rot. str. -- -1.1466 2.5964 7.5769 E-M angle -- 91.0299 88.1271 66.3421 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 0.05 -0.05 0.02 0.03 -0.09 0.04 2 6 -0.03 -0.08 0.06 -0.06 -0.10 0.01 0.03 -0.04 -0.03 3 6 0.02 -0.06 -0.09 0.17 0.02 0.01 0.06 0.02 -0.03 4 6 -0.03 0.01 0.00 -0.06 -0.01 -0.02 0.01 0.06 0.04 5 6 0.09 0.10 0.13 0.01 0.02 0.02 -0.01 -0.02 -0.03 6 6 0.02 0.02 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 7 6 0.02 0.01 0.03 0.00 0.00 0.01 -0.01 -0.03 0.01 8 6 -0.04 -0.10 -0.06 -0.05 0.07 -0.01 -0.07 0.09 -0.02 9 6 -0.01 0.03 -0.05 -0.02 0.00 -0.08 0.01 -0.01 0.02 10 1 -0.01 0.18 0.03 -0.04 0.07 -0.05 0.04 0.02 0.04 11 6 -0.05 0.20 0.06 -0.07 -0.01 -0.03 0.01 -0.03 -0.03 12 6 -0.01 0.05 0.01 -0.08 -0.01 -0.04 0.07 0.01 0.05 13 6 0.02 0.02 -0.03 0.04 -0.05 0.15 -0.02 0.04 -0.06 14 6 -0.05 -0.04 -0.06 0.00 0.06 0.06 0.00 -0.05 -0.05 15 6 -0.02 -0.01 0.02 0.02 0.02 -0.06 0.00 -0.01 0.03 16 1 -0.03 0.07 0.01 0.16 -0.12 0.07 -0.06 0.09 -0.01 17 6 0.05 0.04 0.07 -0.04 0.02 -0.16 0.00 -0.02 0.07 18 6 0.00 0.02 0.02 0.04 0.01 -0.02 -0.03 -0.01 0.00 19 6 0.02 -0.03 -0.04 0.01 0.00 0.02 0.00 -0.01 -0.01 20 6 0.01 -0.10 -0.02 -0.01 -0.02 0.00 0.03 0.03 0.03 21 8 0.03 -0.04 -0.02 0.02 -0.01 0.03 0.01 0.01 0.00 22 1 -0.02 0.07 0.14 -0.13 -0.05 0.37 -0.10 0.00 0.42 23 1 -0.01 0.22 -0.17 -0.15 0.16 -0.22 -0.28 0.06 -0.24 24 1 -0.01 0.03 0.15 -0.02 0.08 0.12 0.06 0.32 0.01 25 1 -0.11 -0.10 0.11 -0.23 -0.14 -0.01 -0.37 -0.13 -0.11 26 1 -0.06 0.07 0.01 0.17 0.06 -0.02 0.07 0.08 -0.10 27 1 -0.08 -0.03 -0.07 -0.02 0.01 0.00 0.01 0.03 0.02 28 1 0.13 -0.20 -0.03 0.02 -0.02 0.01 -0.04 0.08 0.01 29 1 -0.18 0.12 -0.05 0.01 0.01 0.00 0.07 -0.02 0.00 30 1 -0.07 -0.07 -0.09 0.00 -0.01 0.00 0.00 -0.01 0.07 31 1 -0.13 -0.23 0.16 0.00 -0.02 0.02 0.03 0.05 -0.02 32 1 0.04 0.11 -0.24 0.00 0.02 -0.01 -0.02 -0.04 0.09 33 1 0.09 -0.32 0.04 -0.15 0.08 0.00 -0.14 0.04 0.01 34 1 0.02 0.02 0.09 -0.08 0.12 0.02 -0.12 0.16 0.02 35 1 -0.19 -0.20 0.05 -0.09 0.34 0.01 -0.02 -0.21 0.01 36 1 0.07 0.08 0.11 0.01 -0.13 -0.13 0.03 0.07 0.09 37 1 -0.01 0.05 0.01 0.12 -0.11 0.05 -0.06 0.06 -0.02 38 1 0.03 -0.01 -0.01 -0.11 0.12 0.10 0.03 -0.07 -0.05 39 1 -0.05 0.01 0.02 -0.04 0.07 0.08 -0.01 -0.03 -0.02 40 1 0.12 0.06 -0.13 -0.02 0.02 -0.10 0.00 -0.02 0.02 41 1 0.00 -0.15 0.06 0.06 -0.09 -0.02 -0.05 0.18 -0.05 42 1 0.04 0.00 0.05 -0.04 0.04 0.05 -0.02 -0.12 -0.07 43 1 -0.07 -0.09 0.07 0.08 0.03 0.00 -0.06 -0.01 -0.04 44 1 0.04 -0.01 -0.07 0.02 -0.04 0.10 0.01 0.05 -0.11 45 1 -0.02 -0.05 0.00 0.14 0.12 -0.12 -0.12 -0.09 0.11 46 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 47 16 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 48 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 49 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 50 1 0.01 0.01 0.02 -0.04 -0.04 -0.03 0.02 0.02 0.01 51 1 0.00 -0.03 0.01 -0.02 0.10 -0.03 0.01 -0.04 0.01 52 1 -0.01 -0.02 0.02 0.00 0.03 -0.04 0.00 -0.01 0.02 53 1 0.05 0.02 0.00 -0.09 -0.03 0.00 0.03 0.01 0.00 49 50 51 A A A Frequencies -- 846.3135 876.0910 882.8954 Red. masses -- 2.4947 1.8536 1.9912 Frc consts -- 1.0528 0.8382 0.9145 IR Inten -- 0.2220 4.5252 3.3471 Dip. str. -- 1.0466 20.6062 15.1241 Rot. str. -- 1.5267 -10.8031 5.6466 E-M angle -- 81.2935 100.0807 82.2560 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.03 0.03 -0.07 0.03 0.04 -0.12 2 6 -0.05 0.01 -0.04 0.01 0.01 -0.03 0.03 0.01 -0.01 3 6 0.12 0.05 0.11 0.01 0.01 0.06 -0.01 0.00 0.07 4 6 -0.02 -0.06 -0.01 -0.04 -0.01 0.02 -0.05 -0.01 0.03 5 6 -0.05 -0.04 -0.04 -0.04 0.00 0.00 -0.04 0.01 0.00 6 6 -0.01 -0.02 -0.01 0.02 -0.04 0.00 0.03 -0.04 0.00 7 6 -0.01 0.01 -0.04 -0.01 0.01 -0.02 -0.01 0.02 -0.02 8 6 -0.03 -0.02 0.03 -0.05 -0.06 0.05 -0.05 -0.07 0.08 9 6 0.01 0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 10 1 0.01 0.13 0.08 0.02 0.12 0.11 0.06 0.00 0.05 11 6 -0.04 -0.01 -0.03 0.02 0.04 0.00 0.02 0.05 0.00 12 6 -0.06 0.17 0.03 0.03 -0.01 -0.01 0.00 -0.02 -0.01 13 6 0.01 0.05 -0.01 0.09 0.02 -0.02 0.01 -0.03 0.00 14 6 0.04 -0.09 -0.01 0.02 0.02 -0.01 0.02 0.04 0.00 15 6 -0.03 0.03 0.03 -0.02 -0.03 0.03 0.00 -0.01 0.00 16 1 0.00 -0.04 -0.05 0.10 0.03 -0.02 0.02 -0.01 0.01 17 6 0.00 0.05 0.06 -0.05 -0.04 -0.01 -0.02 -0.05 -0.03 18 6 0.01 0.02 0.02 -0.04 -0.03 0.07 -0.02 0.01 -0.02 19 6 0.07 -0.08 -0.08 -0.01 0.01 0.02 0.00 0.03 0.03 20 6 0.01 -0.10 0.01 -0.03 0.01 -0.07 0.01 0.01 0.00 21 8 0.02 0.01 0.01 0.03 0.01 -0.02 0.03 0.01 -0.03 22 1 -0.06 -0.11 -0.12 -0.03 0.05 0.06 -0.03 0.09 0.09 23 1 0.08 -0.03 0.07 -0.08 0.06 -0.16 -0.12 0.10 -0.26 24 1 -0.07 -0.17 -0.07 0.03 0.08 0.04 0.07 0.14 0.10 25 1 0.16 0.06 0.02 -0.04 0.00 0.01 -0.08 -0.01 0.02 26 1 0.13 0.04 0.10 -0.02 0.06 0.08 -0.05 0.02 0.12 27 1 0.05 0.01 0.05 0.06 -0.03 0.02 0.06 -0.05 0.01 28 1 -0.08 0.12 0.03 0.00 0.02 0.01 0.01 0.00 0.00 29 1 0.12 -0.08 0.04 0.07 -0.04 0.01 0.05 -0.04 0.00 30 1 0.07 0.07 0.01 0.06 0.06 -0.05 0.07 0.07 -0.07 31 1 0.10 0.13 -0.10 0.05 0.03 -0.03 0.05 0.02 -0.02 32 1 -0.02 -0.07 0.14 -0.01 -0.05 0.07 -0.01 -0.06 0.06 33 1 -0.19 0.14 -0.03 -0.04 0.12 -0.04 0.00 0.18 -0.06 34 1 -0.04 -0.06 -0.02 -0.05 -0.19 -0.07 -0.03 -0.28 -0.10 35 1 0.05 -0.06 -0.03 -0.03 -0.02 0.02 -0.01 0.01 0.02 36 1 0.03 -0.09 -0.02 0.01 0.07 0.04 0.04 0.04 0.01 37 1 0.01 0.13 0.08 -0.23 0.12 -0.18 0.00 -0.03 0.00 38 1 0.03 0.02 0.01 0.28 0.03 -0.01 -0.06 0.01 0.00 39 1 -0.12 0.09 0.09 0.18 0.10 0.01 -0.01 -0.02 0.00 40 1 0.13 0.06 -0.36 0.01 0.02 0.03 0.01 0.02 0.07 41 1 -0.08 -0.02 0.02 0.01 -0.20 0.13 0.05 0.02 -0.05 42 1 -0.09 -0.10 0.05 0.15 0.22 0.01 0.00 -0.01 0.00 43 1 -0.17 -0.28 0.26 -0.01 0.02 -0.03 0.03 0.04 -0.01 44 1 0.17 -0.01 -0.19 -0.05 -0.01 0.03 -0.03 -0.02 0.07 45 1 0.07 -0.06 -0.12 -0.07 -0.03 0.07 0.01 0.02 -0.01 46 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 47 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 48 6 -0.01 -0.01 0.00 0.07 0.05 0.01 -0.09 -0.06 -0.02 49 6 0.00 0.01 -0.01 0.00 -0.08 0.04 0.00 0.11 -0.05 50 1 0.02 0.01 0.02 -0.13 -0.11 -0.15 0.17 0.18 0.19 51 1 0.01 -0.05 0.00 -0.07 0.30 0.08 0.10 -0.40 -0.12 52 1 -0.01 -0.03 0.03 0.05 0.17 -0.20 -0.03 -0.17 0.24 53 1 0.06 0.01 -0.01 -0.33 -0.07 0.14 0.37 0.07 -0.19 52 53 54 A A A Frequencies -- 886.5575 891.3825 922.3603 Red. masses -- 2.1017 1.9288 1.7236 Frc consts -- 0.9733 0.9029 0.8639 IR Inten -- 0.1296 12.1412 9.9212 Dip. str. -- 0.5832 54.3380 42.9111 Rot. str. -- 2.5591 11.8883 -13.5140 E-M angle -- 69.3833 51.4279 143.2214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.01 -0.01 0.05 0.00 0.01 0.06 2 6 -0.08 0.03 -0.03 0.01 -0.04 0.01 0.00 0.01 -0.05 3 6 0.13 -0.01 0.01 -0.07 0.02 -0.05 0.00 0.00 -0.02 4 6 0.01 -0.06 -0.03 0.01 0.05 -0.01 0.00 0.03 0.02 5 6 0.04 -0.02 0.00 -0.01 0.02 0.01 -0.08 0.04 0.03 6 6 -0.05 0.05 -0.01 0.02 -0.02 0.00 0.05 -0.07 0.01 7 6 0.02 -0.01 0.00 0.00 0.00 0.01 -0.04 0.04 -0.01 8 6 -0.07 0.02 -0.06 0.07 0.03 -0.02 0.05 -0.01 -0.04 9 6 -0.01 0.00 0.02 0.00 0.00 -0.03 0.02 -0.10 -0.03 10 1 -0.04 0.07 0.05 -0.08 0.10 -0.01 -0.02 0.63 0.37 11 6 -0.04 0.08 0.00 0.03 -0.09 0.00 -0.04 0.01 0.01 12 6 0.06 -0.05 0.01 -0.01 0.04 -0.01 -0.04 -0.01 -0.02 13 6 0.06 0.00 -0.04 0.06 0.05 0.00 0.01 0.06 0.02 14 6 -0.01 0.02 0.00 0.01 -0.03 0.02 0.02 -0.01 0.00 15 6 0.01 -0.03 0.02 -0.02 0.00 0.02 -0.02 -0.02 -0.02 16 1 0.10 0.04 -0.03 0.15 -0.02 -0.07 -0.03 0.04 0.02 17 6 -0.03 -0.05 -0.02 -0.06 0.04 -0.03 0.02 -0.03 0.00 18 6 -0.06 -0.04 0.03 0.00 -0.03 0.09 -0.06 -0.02 -0.04 19 6 -0.02 0.03 0.05 0.02 -0.05 -0.02 0.01 0.01 0.04 20 6 0.02 0.04 -0.04 -0.06 0.00 -0.08 0.07 0.01 0.01 21 8 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.01 -0.01 0.02 22 1 -0.10 -0.25 -0.10 0.10 0.11 0.04 0.03 -0.01 -0.04 23 1 0.19 0.00 0.20 -0.04 -0.06 0.06 0.03 -0.05 0.11 24 1 -0.13 -0.32 -0.14 0.02 0.12 0.01 -0.01 0.04 -0.14 25 1 0.28 0.11 -0.04 -0.16 -0.08 -0.01 -0.02 0.01 -0.02 26 1 0.12 0.10 -0.03 -0.03 -0.03 -0.10 0.04 0.01 -0.12 27 1 -0.07 0.07 0.01 0.04 -0.04 -0.01 0.11 -0.08 0.02 28 1 -0.05 0.04 0.02 0.03 -0.03 -0.02 0.02 0.00 0.00 29 1 -0.02 0.01 0.02 -0.01 0.01 -0.01 0.08 -0.06 0.01 30 1 -0.05 -0.05 0.07 0.00 0.00 -0.03 0.14 0.14 -0.22 31 1 0.00 0.03 -0.03 -0.03 -0.05 0.04 0.04 -0.11 0.07 32 1 0.00 0.05 -0.03 0.01 0.00 -0.03 0.00 -0.11 0.07 33 1 -0.13 -0.12 0.02 0.06 -0.07 0.03 0.04 -0.14 0.03 34 1 -0.07 0.16 0.07 0.04 0.10 0.03 0.10 0.08 0.06 35 1 0.00 0.00 0.00 0.02 0.13 -0.03 -0.07 0.03 0.03 36 1 -0.05 0.05 0.02 -0.05 -0.10 -0.07 -0.01 0.02 0.01 37 1 -0.20 0.04 -0.17 -0.21 0.16 -0.18 -0.04 -0.06 -0.03 38 1 0.16 0.00 -0.03 0.36 0.11 0.04 -0.09 -0.06 -0.05 39 1 0.11 0.05 0.01 0.17 0.21 0.07 -0.09 -0.03 0.05 40 1 -0.01 0.01 0.11 -0.03 -0.02 -0.19 0.05 0.04 0.03 41 1 0.05 -0.05 0.02 -0.07 -0.24 0.20 0.13 0.11 -0.17 42 1 0.12 0.09 -0.03 0.12 0.26 0.04 -0.06 -0.10 -0.02 43 1 0.02 0.11 -0.16 -0.05 -0.06 0.05 0.05 0.04 0.01 44 1 -0.08 0.03 0.00 0.02 -0.01 -0.03 -0.02 -0.07 0.11 45 1 -0.15 -0.05 0.17 0.00 -0.02 -0.01 0.07 0.07 -0.05 46 16 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 47 16 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 48 6 -0.04 -0.02 -0.01 -0.05 -0.03 -0.01 0.00 0.00 0.00 49 6 0.01 0.05 -0.02 0.00 0.06 -0.03 0.00 0.00 0.01 50 1 0.08 0.09 0.08 0.09 0.09 0.10 0.00 0.00 -0.01 51 1 0.05 -0.19 -0.05 0.05 -0.20 -0.07 0.00 0.00 0.00 52 1 -0.01 -0.07 0.11 -0.03 -0.10 0.13 0.00 0.01 0.00 53 1 0.15 0.03 -0.09 0.19 0.03 -0.12 -0.01 0.00 0.02 55 56 57 A A A Frequencies -- 923.2422 934.0144 936.9308 Red. masses -- 2.1550 2.3715 2.2038 Frc consts -- 1.0823 1.2189 1.1398 IR Inten -- 26.2753 1.0975 5.7697 Dip. str. -- 113.5377 4.6876 24.5670 Rot. str. -- -8.0788 -2.6134 20.4138 E-M angle -- 104.4739 105.0359 39.8738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.06 0.06 0.01 0.11 0.05 0.01 0.00 2 6 0.03 0.02 0.03 -0.08 -0.01 -0.12 -0.07 -0.02 0.01 3 6 0.02 -0.02 0.03 0.01 0.05 -0.05 -0.02 -0.04 -0.04 4 6 0.03 0.03 0.05 0.00 -0.05 0.01 0.00 0.00 -0.04 5 6 0.02 -0.03 -0.04 -0.08 0.05 0.05 0.01 0.02 0.01 6 6 -0.04 0.02 -0.02 0.06 -0.05 0.03 0.02 0.01 0.01 7 6 0.00 -0.03 -0.01 -0.04 0.05 -0.01 0.00 0.00 0.02 8 6 -0.02 -0.01 -0.01 -0.03 -0.05 0.03 -0.05 0.01 0.10 9 6 0.06 -0.05 -0.03 0.02 -0.01 0.03 0.01 0.03 -0.02 10 1 0.11 0.37 0.23 0.08 -0.14 -0.02 -0.10 -0.13 -0.16 11 6 -0.02 0.04 0.00 0.06 0.03 0.02 0.01 0.00 -0.01 12 6 0.03 -0.07 -0.01 0.05 -0.04 0.01 0.01 -0.01 -0.07 13 6 -0.07 0.05 0.08 -0.07 -0.04 -0.01 -0.04 0.07 -0.02 14 6 -0.03 -0.04 -0.05 0.01 0.02 0.01 0.04 -0.07 0.06 15 6 0.03 -0.06 -0.02 0.03 -0.01 -0.01 -0.04 -0.04 0.03 16 1 -0.04 0.15 0.11 -0.06 0.02 0.01 0.00 -0.07 -0.11 17 6 -0.01 0.15 -0.02 -0.03 0.05 0.01 0.04 0.12 0.04 18 6 0.09 -0.01 0.02 0.12 0.05 0.02 -0.07 -0.08 -0.01 19 6 -0.02 -0.08 -0.03 -0.03 -0.03 -0.06 0.01 -0.07 0.03 20 6 -0.05 0.05 0.00 -0.09 0.00 0.02 0.11 0.09 0.00 21 8 0.01 0.00 -0.01 0.01 0.01 -0.03 0.03 0.01 -0.01 22 1 -0.03 -0.02 -0.11 -0.01 -0.06 0.12 -0.02 -0.01 0.11 23 1 0.02 -0.03 -0.01 0.03 0.06 0.07 0.08 0.20 -0.06 24 1 0.03 0.03 0.00 -0.11 -0.11 -0.20 -0.07 -0.15 0.06 25 1 0.05 0.02 0.12 0.00 0.01 -0.24 0.07 0.01 -0.05 26 1 -0.04 -0.05 0.18 0.08 0.23 -0.35 0.01 0.00 -0.14 27 1 -0.01 0.07 0.04 0.05 -0.11 -0.04 -0.04 -0.01 -0.03 28 1 -0.10 0.13 0.03 0.13 -0.16 -0.03 0.07 -0.09 -0.01 29 1 0.09 -0.05 0.03 -0.07 0.03 -0.03 -0.08 0.03 -0.02 30 1 -0.05 -0.05 0.14 0.18 0.18 -0.26 -0.01 -0.01 -0.03 31 1 0.04 0.11 -0.09 0.06 -0.11 0.08 -0.04 -0.06 0.05 32 1 -0.04 0.03 0.06 0.01 -0.15 0.08 0.02 0.01 -0.05 33 1 -0.03 -0.01 0.00 0.06 0.01 -0.02 0.10 0.25 -0.05 34 1 0.02 0.00 0.01 -0.10 -0.10 -0.05 -0.10 -0.22 -0.13 35 1 -0.17 -0.14 0.05 0.08 -0.06 0.00 0.20 0.16 -0.08 36 1 0.07 0.03 0.07 0.00 0.04 0.02 -0.09 -0.20 -0.13 37 1 0.10 -0.01 0.03 0.20 0.06 0.16 -0.17 -0.08 -0.17 38 1 0.08 0.11 0.09 -0.01 0.07 0.08 0.09 -0.04 -0.04 39 1 -0.04 0.08 0.07 0.01 -0.02 -0.07 -0.12 0.07 0.15 40 1 -0.22 -0.13 -0.23 -0.14 -0.10 -0.06 -0.10 -0.05 -0.17 41 1 -0.12 0.02 0.11 -0.19 -0.05 0.18 0.11 0.24 -0.17 42 1 -0.02 0.08 0.02 0.00 0.06 0.03 -0.08 -0.06 -0.03 43 1 0.15 0.24 -0.24 0.05 0.08 -0.11 0.06 0.08 0.00 44 1 -0.15 -0.02 0.17 -0.04 0.03 0.01 -0.13 -0.06 0.20 45 1 -0.07 0.05 0.11 -0.06 -0.01 0.07 0.01 0.05 0.03 46 16 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 48 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.01 0.01 49 6 -0.02 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 50 1 -0.02 -0.06 0.02 -0.01 -0.02 0.01 -0.05 -0.10 0.00 51 1 -0.02 0.05 -0.01 0.00 0.01 0.00 -0.03 0.09 0.03 52 1 -0.05 -0.07 0.02 -0.01 -0.01 0.00 -0.06 -0.07 -0.01 53 1 0.07 0.01 -0.03 0.01 0.00 -0.02 0.06 0.02 0.01 58 59 60 A A A Frequencies -- 951.3373 964.6339 969.2080 Red. masses -- 2.3053 1.9408 1.7003 Frc consts -- 1.2293 1.0640 0.9410 IR Inten -- 4.9725 3.5257 11.5136 Dip. str. -- 20.8522 14.5809 47.3917 Rot. str. -- 20.0462 -6.0557 -7.1899 E-M angle -- 30.2093 106.2956 94.9697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -0.09 0.00 -0.02 0.00 -0.02 0.00 0.01 2 6 0.09 0.14 0.07 -0.02 0.02 0.05 -0.02 -0.02 0.02 3 6 0.03 -0.11 -0.01 -0.02 -0.08 -0.07 0.01 0.02 -0.02 4 6 -0.03 -0.08 -0.03 0.02 0.04 -0.02 0.05 0.02 0.02 5 6 -0.06 0.07 0.03 0.05 0.02 -0.03 0.02 0.05 -0.08 6 6 0.06 -0.04 0.00 0.01 0.02 -0.02 0.06 0.03 -0.07 7 6 -0.05 0.06 0.03 0.01 -0.03 0.05 -0.08 -0.04 0.07 8 6 -0.01 0.10 -0.05 -0.07 0.05 0.09 -0.03 -0.01 0.03 9 6 -0.02 0.04 0.02 -0.01 -0.07 -0.03 0.03 0.02 0.01 10 1 0.04 -0.15 -0.06 -0.14 0.47 0.22 0.07 -0.10 -0.04 11 6 -0.06 -0.02 -0.04 0.04 -0.04 -0.02 0.04 -0.01 0.01 12 6 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.02 0.02 13 6 0.02 -0.01 0.00 0.05 0.01 -0.04 -0.03 0.02 0.06 14 6 0.02 0.00 0.00 0.01 0.02 0.03 -0.04 -0.03 -0.05 15 6 0.02 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.03 -0.01 16 1 0.05 -0.03 -0.02 0.02 -0.03 -0.05 -0.04 0.10 0.11 17 6 -0.01 0.03 0.01 -0.05 -0.07 0.03 0.02 0.00 -0.05 18 6 0.00 0.00 0.02 0.05 0.05 0.01 -0.01 -0.03 -0.01 19 6 0.00 -0.03 -0.02 0.00 0.01 -0.05 0.00 0.04 0.03 20 6 -0.01 0.02 0.01 -0.06 -0.01 0.04 0.01 -0.03 -0.04 21 8 -0.01 -0.01 0.02 0.02 0.02 -0.02 0.00 0.01 -0.01 22 1 -0.18 -0.20 -0.01 -0.07 -0.10 0.01 -0.01 -0.03 -0.07 23 1 -0.07 -0.02 -0.14 0.12 0.15 0.00 0.07 -0.01 0.09 24 1 0.11 -0.03 0.17 -0.04 -0.13 0.02 -0.04 -0.05 -0.08 25 1 0.24 0.17 0.10 0.14 0.06 0.06 0.01 -0.02 0.04 26 1 0.05 -0.25 0.05 0.00 -0.09 -0.10 0.00 0.04 -0.01 27 1 -0.06 0.01 0.01 -0.14 0.11 0.02 -0.39 0.31 0.07 28 1 0.10 -0.17 0.04 0.03 -0.07 0.04 0.09 -0.23 0.16 29 1 0.02 -0.10 0.03 0.01 -0.07 0.03 0.12 -0.33 0.11 30 1 0.19 0.18 -0.36 -0.08 -0.10 0.06 0.12 0.08 -0.09 31 1 0.00 -0.28 0.21 -0.09 -0.09 0.08 0.05 -0.14 0.13 32 1 0.04 -0.19 0.02 0.01 0.05 -0.08 -0.03 -0.25 0.22 33 1 -0.12 -0.03 0.03 0.06 0.27 -0.04 0.01 0.06 -0.01 34 1 0.06 0.18 0.05 -0.19 -0.14 -0.14 -0.11 -0.05 -0.04 35 1 0.04 0.00 -0.02 0.03 0.11 -0.01 -0.13 -0.15 0.03 36 1 0.05 -0.02 -0.01 -0.08 0.00 -0.03 0.04 0.05 0.07 37 1 -0.02 0.06 0.01 0.13 0.16 0.19 -0.05 -0.12 -0.12 38 1 0.05 0.03 0.02 -0.06 -0.02 0.01 0.03 0.00 -0.01 39 1 -0.01 0.04 0.02 -0.03 -0.05 -0.07 0.10 0.01 -0.02 40 1 -0.05 -0.03 -0.09 0.00 -0.02 0.01 0.05 0.04 0.11 41 1 -0.05 0.05 0.03 -0.10 0.02 0.06 0.06 -0.11 -0.01 42 1 -0.01 -0.01 -0.01 -0.07 -0.04 0.03 0.09 0.04 -0.02 43 1 -0.01 0.03 -0.08 -0.02 -0.04 0.04 -0.03 -0.07 0.10 44 1 -0.01 0.05 -0.07 0.04 -0.03 -0.01 0.05 -0.02 0.00 45 1 -0.10 -0.05 0.10 0.05 0.00 -0.05 0.08 0.04 -0.09 46 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.01 -0.01 0.00 49 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.01 0.01 0.00 50 1 -0.01 -0.02 0.00 0.07 0.17 -0.03 -0.02 -0.05 0.01 51 1 -0.01 0.02 0.01 0.05 -0.15 -0.04 -0.01 0.05 0.00 52 1 -0.01 -0.01 0.00 0.12 0.14 -0.01 -0.04 -0.05 0.01 53 1 0.01 0.00 -0.01 -0.13 -0.01 0.06 0.05 0.00 -0.03 61 62 63 A A A Frequencies -- 974.3239 977.1392 992.3517 Red. masses -- 1.8885 1.5618 2.1091 Frc consts -- 1.0562 0.8786 1.2237 IR Inten -- 11.2977 3.9255 2.3478 Dip. str. -- 46.2589 16.0268 9.4386 Rot. str. -- 9.0096 -29.7103 6.7332 E-M angle -- 79.1954 141.5898 13.4207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.01 0.00 0.01 0.01 -0.01 0.00 0.01 2 6 0.03 0.09 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 3 6 -0.01 -0.03 -0.08 0.00 0.02 0.01 0.00 0.02 -0.01 4 6 0.00 -0.05 0.03 0.00 -0.01 0.01 -0.01 -0.01 0.01 5 6 -0.01 -0.02 0.05 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 -0.02 0.00 0.07 0.01 0.00 -0.01 0.01 0.01 -0.01 7 6 0.04 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 8 6 -0.04 0.03 0.05 0.02 -0.02 -0.01 0.01 -0.01 0.00 9 6 0.02 0.01 0.04 0.00 0.03 0.02 -0.02 0.01 0.02 10 1 0.16 0.02 0.11 0.05 -0.20 -0.09 0.03 -0.08 0.00 11 6 0.05 -0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 12 6 -0.03 0.03 0.01 0.00 -0.01 -0.03 -0.01 0.00 -0.03 13 6 0.00 0.03 0.09 0.03 0.01 0.03 0.08 -0.02 0.01 14 6 -0.03 -0.04 -0.09 -0.01 -0.02 -0.03 -0.01 0.01 -0.04 15 6 -0.03 0.02 -0.02 -0.02 -0.02 0.00 -0.03 -0.02 -0.01 16 1 -0.03 0.12 0.15 0.01 0.02 0.03 0.06 -0.02 0.02 17 6 0.01 0.01 -0.05 0.02 0.05 0.00 -0.02 -0.01 0.02 18 6 -0.02 -0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.02 0.00 19 6 0.01 0.02 0.02 0.01 -0.04 0.01 0.02 -0.04 -0.01 20 6 0.01 -0.02 -0.03 0.02 0.03 0.00 0.01 0.04 0.02 21 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 22 1 -0.13 -0.18 0.04 0.02 0.02 -0.01 0.00 0.00 -0.01 23 1 -0.05 0.00 -0.04 -0.02 -0.04 0.02 -0.02 -0.04 0.03 24 1 0.01 -0.05 -0.04 0.00 0.02 -0.03 0.00 0.01 -0.03 25 1 0.14 0.12 -0.07 -0.03 -0.02 -0.02 -0.02 0.00 -0.02 26 1 0.05 0.00 -0.23 0.00 0.03 0.01 0.00 0.03 -0.01 27 1 0.20 -0.23 -0.10 -0.05 0.03 0.00 -0.07 0.04 0.00 28 1 0.04 0.00 -0.13 0.02 -0.04 0.01 0.03 -0.06 0.01 29 1 -0.22 0.29 -0.10 0.00 -0.03 0.01 -0.02 -0.02 0.01 30 1 -0.07 -0.04 0.08 0.03 0.03 -0.02 -0.01 -0.01 0.03 31 1 -0.01 0.10 -0.09 0.03 0.00 0.00 0.00 0.01 0.00 32 1 0.01 0.13 -0.10 -0.01 -0.05 0.05 -0.01 0.00 0.01 33 1 0.06 0.14 -0.02 0.00 -0.05 0.01 0.02 -0.01 0.00 34 1 -0.18 -0.05 -0.09 0.04 0.02 0.02 0.00 0.00 0.00 35 1 -0.19 -0.25 0.06 -0.04 -0.07 0.00 -0.08 -0.07 0.02 36 1 0.12 0.10 0.12 0.03 0.03 0.04 0.03 0.09 0.06 37 1 -0.05 -0.09 -0.10 -0.01 -0.03 -0.02 0.00 0.08 0.06 38 1 0.02 0.02 0.00 -0.02 0.04 0.02 -0.04 0.02 0.01 39 1 0.08 0.04 0.01 -0.07 0.05 0.09 -0.10 0.02 0.07 40 1 0.04 0.04 0.04 -0.05 -0.02 -0.12 -0.02 -0.02 -0.13 41 1 0.06 -0.09 -0.01 0.03 0.05 -0.03 0.01 0.08 -0.04 42 1 0.06 0.04 -0.01 -0.05 0.03 0.02 -0.10 0.00 0.04 43 1 -0.01 -0.09 0.16 0.05 0.05 -0.01 0.05 0.02 0.04 44 1 0.05 -0.06 0.06 -0.08 -0.04 0.13 -0.06 -0.06 0.15 45 1 0.16 0.08 -0.17 0.02 0.05 -0.01 0.07 0.07 -0.06 46 16 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 0.01 0.00 47 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 48 6 -0.01 0.00 0.00 -0.11 0.04 -0.05 -0.01 0.02 0.20 49 6 0.00 0.00 0.00 0.10 -0.06 0.05 -0.01 -0.05 -0.20 50 1 0.00 0.01 0.00 0.18 0.44 -0.09 0.02 0.06 0.22 51 1 0.00 0.00 -0.03 0.12 -0.34 -0.21 -0.01 -0.20 0.52 52 1 0.00 0.00 0.01 0.30 0.37 -0.03 0.02 0.01 -0.21 53 1 0.01 0.00 0.00 -0.30 0.00 0.25 -0.25 -0.24 -0.46 64 65 66 A A A Frequencies -- 996.0006 1015.8199 1026.9815 Red. masses -- 2.1304 1.8430 1.7982 Frc consts -- 1.2452 1.1205 1.1174 IR Inten -- 2.9790 4.9930 23.1827 Dip. str. -- 11.9321 19.6089 90.0552 Rot. str. -- 1.4475 0.7594 -1.9763 E-M angle -- 80.7567 88.7723 92.1832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.07 -0.10 -0.01 -0.09 -0.03 -0.01 2 6 0.01 0.01 -0.03 0.04 0.05 0.07 0.05 -0.03 0.06 3 6 -0.01 0.03 -0.01 0.03 0.11 -0.02 0.08 0.05 -0.02 4 6 -0.02 -0.02 0.02 -0.01 0.00 -0.01 0.03 0.02 -0.02 5 6 0.03 0.00 -0.02 0.01 0.02 -0.01 -0.03 0.01 0.01 6 6 0.02 0.03 -0.01 0.05 0.04 0.04 -0.04 -0.07 -0.02 7 6 0.00 -0.02 0.01 -0.04 -0.06 -0.04 0.01 0.04 0.03 8 6 0.02 -0.02 0.00 0.01 -0.06 -0.01 -0.07 -0.04 -0.01 9 6 -0.04 0.02 0.04 0.00 -0.02 -0.06 0.00 0.02 -0.01 10 1 0.05 -0.13 0.01 -0.05 0.22 0.05 -0.07 -0.11 -0.11 11 6 0.00 -0.01 0.01 0.04 0.02 0.04 0.11 0.03 0.07 12 6 -0.01 -0.01 -0.07 0.01 0.02 -0.01 0.02 -0.01 -0.02 13 6 0.16 -0.04 -0.01 -0.04 -0.05 -0.05 -0.01 0.00 -0.03 14 6 -0.02 0.04 -0.07 -0.01 0.04 0.05 0.00 0.01 0.02 15 6 -0.05 -0.04 -0.01 -0.01 -0.01 0.01 -0.05 -0.01 -0.02 16 1 0.11 -0.05 0.01 -0.01 -0.13 -0.10 0.00 -0.02 -0.04 17 6 -0.05 -0.05 0.04 0.02 0.02 0.02 -0.01 0.01 0.01 18 6 -0.03 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 19 6 0.04 -0.07 -0.02 0.00 -0.01 0.01 -0.02 0.00 0.00 20 6 -0.01 0.07 0.05 0.01 0.00 -0.01 0.01 0.00 0.00 21 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 22 1 0.01 0.00 -0.01 -0.11 -0.13 0.01 -0.07 -0.09 -0.16 23 1 -0.04 -0.08 0.05 -0.20 -0.23 -0.04 -0.06 -0.21 0.09 24 1 0.01 0.03 -0.05 0.05 -0.02 0.15 0.04 0.08 -0.01 25 1 -0.03 0.00 -0.05 0.08 0.06 0.07 -0.02 -0.05 0.24 26 1 -0.01 0.06 -0.02 0.01 0.18 -0.04 0.07 0.12 -0.05 27 1 -0.14 0.09 -0.01 -0.12 -0.04 -0.11 0.24 -0.06 0.09 28 1 0.06 -0.12 0.03 0.22 -0.30 -0.05 -0.22 0.33 0.01 29 1 -0.04 -0.05 0.02 -0.27 0.14 -0.05 0.25 -0.07 0.02 30 1 -0.03 -0.04 0.06 0.05 0.04 0.19 -0.01 0.00 -0.15 31 1 0.00 0.02 -0.01 0.18 0.27 -0.21 -0.10 -0.19 0.15 32 1 -0.01 0.01 0.01 -0.10 -0.12 0.33 0.05 0.05 -0.17 33 1 0.05 -0.03 0.00 0.04 -0.08 -0.01 0.03 -0.09 0.00 34 1 0.00 0.00 0.00 -0.08 0.02 0.01 -0.34 0.09 -0.02 35 1 -0.14 -0.13 0.05 0.04 0.17 -0.01 0.07 0.05 -0.02 36 1 0.06 0.18 0.11 -0.04 -0.09 -0.09 -0.04 -0.03 -0.03 37 1 0.02 0.21 0.17 -0.01 -0.04 -0.02 0.02 0.02 0.02 38 1 -0.08 0.06 0.03 0.00 0.00 0.00 0.01 -0.02 0.00 39 1 -0.19 0.05 0.12 -0.03 0.00 0.02 -0.02 -0.03 -0.02 40 1 -0.03 -0.02 -0.25 0.00 0.00 -0.02 -0.06 -0.04 0.03 41 1 -0.01 0.14 -0.04 0.00 0.01 0.00 0.00 0.02 -0.01 42 1 -0.21 0.02 0.09 -0.01 0.02 0.01 0.00 0.00 0.00 43 1 0.08 0.04 0.06 -0.01 -0.01 0.01 0.04 -0.02 0.13 44 1 -0.11 -0.11 0.25 0.01 -0.01 -0.01 -0.03 -0.10 0.18 45 1 0.12 0.12 -0.09 -0.01 -0.01 0.02 0.17 0.13 -0.15 46 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.05 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.04 0.06 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 50 1 -0.09 -0.22 -0.07 0.01 0.02 -0.01 0.00 0.00 0.00 51 1 -0.05 0.24 -0.16 0.01 -0.02 0.00 0.00 0.00 0.00 52 1 -0.13 -0.15 0.13 0.01 0.01 -0.01 0.00 0.00 0.00 53 1 0.24 0.11 0.11 -0.01 0.00 0.02 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1032.8489 1042.6486 1054.7333 Red. masses -- 2.3727 2.0091 1.9745 Frc consts -- 1.4913 1.2868 1.2942 IR Inten -- 2.2807 10.7467 15.4715 Dip. str. -- 8.8094 41.1194 58.5191 Rot. str. -- -4.7458 -16.4601 -18.6005 E-M angle -- 99.9422 117.7019 101.2628 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.05 0.03 -0.01 -0.03 -0.03 0.00 2 6 -0.02 -0.01 0.03 0.02 -0.08 0.05 0.00 0.01 0.03 3 6 0.01 0.00 0.03 0.05 -0.04 -0.03 0.00 0.07 -0.02 4 6 0.02 0.01 -0.04 0.13 0.09 -0.01 -0.02 -0.01 -0.02 5 6 -0.01 0.00 0.01 -0.04 0.02 0.01 -0.01 0.02 -0.02 6 6 0.02 0.01 0.03 -0.01 -0.03 0.06 0.01 -0.01 -0.01 7 6 -0.03 -0.02 -0.04 -0.06 0.00 -0.04 0.03 0.00 0.03 8 6 0.00 -0.01 -0.04 -0.01 0.00 0.05 0.03 -0.03 0.03 9 6 -0.01 0.05 0.00 0.05 0.04 -0.01 -0.04 0.00 0.01 10 1 -0.15 -0.15 -0.17 -0.03 -0.15 -0.16 -0.11 -0.05 -0.05 11 6 -0.01 0.03 0.02 -0.07 0.01 -0.04 -0.02 0.00 -0.02 12 6 -0.02 -0.06 0.02 0.01 0.01 -0.03 -0.01 0.04 0.00 13 6 0.06 0.21 0.01 0.05 -0.01 0.00 -0.06 0.09 0.04 14 6 0.04 -0.13 0.01 -0.10 0.00 0.00 0.07 -0.06 0.00 15 6 -0.03 -0.02 -0.07 0.03 -0.01 0.03 0.05 -0.07 0.00 16 1 0.10 0.27 0.02 0.01 0.00 0.02 -0.17 0.13 0.10 17 6 -0.07 -0.06 0.00 0.00 -0.05 0.00 0.08 -0.11 -0.04 18 6 0.07 -0.02 0.02 -0.02 0.02 -0.02 -0.06 0.04 -0.05 19 6 -0.03 0.07 -0.04 0.02 -0.01 0.01 0.08 0.01 0.02 20 6 -0.03 -0.05 0.06 -0.02 0.01 0.00 -0.08 -0.01 0.00 21 8 -0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.02 0.05 -0.02 -0.04 -0.18 -0.05 -0.05 0.00 23 1 0.00 0.05 -0.06 0.20 0.11 0.13 -0.11 -0.13 -0.01 24 1 0.00 -0.05 0.10 -0.03 0.07 -0.21 0.01 -0.02 0.08 25 1 0.03 0.00 0.01 -0.07 -0.11 0.27 0.02 0.01 0.02 26 1 -0.03 0.01 0.12 0.12 -0.19 -0.09 0.05 0.11 -0.16 27 1 -0.01 -0.06 -0.06 0.22 -0.22 -0.06 0.00 0.02 0.02 28 1 0.09 -0.11 -0.04 0.01 0.06 -0.11 -0.01 0.01 0.02 29 1 -0.13 0.10 -0.03 -0.12 0.21 -0.07 0.06 -0.05 0.01 30 1 0.08 0.08 0.03 0.13 0.13 -0.04 -0.07 -0.08 0.03 31 1 0.13 0.14 -0.12 0.14 0.09 -0.07 -0.09 -0.06 0.05 32 1 -0.05 -0.11 0.21 -0.06 -0.18 0.25 0.03 0.08 -0.12 33 1 -0.02 -0.09 0.01 -0.01 0.15 -0.03 0.02 0.05 -0.01 34 1 0.08 0.05 0.05 -0.04 -0.10 -0.06 0.02 -0.08 -0.02 35 1 0.13 0.00 -0.07 -0.18 0.03 0.03 0.16 -0.05 -0.04 36 1 -0.09 -0.09 -0.01 -0.12 0.04 0.02 0.03 -0.04 0.00 37 1 0.07 0.20 0.13 0.03 0.03 0.06 0.00 -0.06 0.00 38 1 0.05 -0.19 -0.08 -0.08 0.01 0.00 -0.13 0.08 0.00 39 1 0.06 -0.14 -0.19 -0.06 0.02 0.06 0.02 0.12 0.11 40 1 -0.03 -0.04 0.24 0.07 0.05 -0.06 0.36 0.23 -0.14 41 1 -0.03 0.03 -0.02 0.01 -0.03 0.00 -0.15 -0.07 0.16 42 1 0.02 -0.18 -0.05 -0.08 0.06 0.07 -0.16 0.14 0.15 43 1 0.13 0.08 0.02 -0.03 0.02 -0.10 0.13 0.23 -0.29 44 1 -0.09 -0.11 0.25 -0.03 0.07 -0.08 -0.18 0.05 0.08 45 1 0.16 0.17 -0.15 -0.15 -0.10 0.15 -0.18 -0.03 0.23 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 52 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 53 1 0.01 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 1066.0521 1079.9605 1092.5558 Red. masses -- 1.9858 2.1446 2.0995 Frc consts -- 1.3297 1.4737 1.4765 IR Inten -- 41.2745 20.8027 6.0391 Dip. str. -- 154.4582 76.8458 22.0515 Rot. str. -- 58.5523 -7.5553 -2.1272 E-M angle -- 69.5934 93.9251 92.3424 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 -0.03 -0.02 0.00 -0.08 0.08 0.04 2 6 -0.01 -0.01 -0.02 0.01 0.00 0.02 0.10 -0.05 -0.06 3 6 -0.01 -0.09 0.03 0.00 0.07 -0.03 0.08 -0.07 -0.01 4 6 0.02 0.01 0.00 0.01 0.00 0.02 -0.11 0.03 0.02 5 6 0.01 -0.02 0.02 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 6 6 -0.01 0.01 0.02 0.00 -0.02 -0.01 0.05 0.05 0.04 7 6 -0.03 0.00 -0.03 0.02 0.00 0.02 0.02 -0.01 0.00 8 6 -0.05 0.05 -0.05 0.05 -0.04 0.05 -0.04 0.00 0.02 9 6 0.02 -0.01 -0.01 0.03 0.01 0.00 -0.10 -0.03 0.00 10 1 -0.01 0.04 0.01 0.09 -0.03 0.00 -0.08 -0.05 0.01 11 6 0.09 -0.01 0.04 -0.11 0.03 -0.06 -0.02 0.02 -0.01 12 6 0.02 0.00 0.04 -0.06 -0.06 0.07 -0.02 0.00 0.03 13 6 -0.06 -0.06 -0.03 0.02 -0.06 -0.02 -0.03 0.00 0.02 14 6 -0.03 0.03 0.02 -0.04 0.03 0.00 0.12 0.01 -0.02 15 6 -0.03 -0.02 -0.05 0.02 0.02 -0.06 0.01 0.00 -0.01 16 1 -0.04 -0.03 -0.02 0.19 -0.04 -0.08 -0.01 -0.01 0.01 17 6 0.10 -0.02 -0.03 0.02 0.07 -0.02 0.01 0.02 -0.01 18 6 -0.08 0.01 0.02 -0.04 -0.06 0.07 0.01 0.00 0.03 19 6 0.08 0.00 -0.04 0.04 0.04 -0.10 -0.02 0.00 -0.02 20 6 -0.05 0.02 0.06 -0.01 -0.01 0.13 0.03 -0.01 0.01 21 8 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.01 -0.01 22 1 0.07 0.09 0.04 -0.08 -0.10 -0.03 0.07 0.04 -0.31 23 1 0.12 0.17 -0.02 -0.07 -0.10 0.00 0.10 -0.15 0.28 24 1 -0.01 -0.01 -0.02 -0.01 0.00 -0.05 0.11 0.27 -0.14 25 1 -0.01 -0.01 -0.05 0.02 0.00 0.07 -0.22 -0.13 0.15 26 1 -0.09 -0.14 0.26 0.09 0.14 -0.27 0.16 -0.27 -0.06 27 1 0.01 -0.03 -0.02 0.03 0.01 0.02 -0.14 -0.01 -0.10 28 1 0.01 -0.01 -0.02 -0.04 0.05 0.01 0.21 -0.27 -0.04 29 1 -0.06 0.06 -0.01 0.07 -0.04 0.01 -0.23 0.08 -0.01 30 1 0.09 0.09 -0.04 -0.06 -0.06 0.02 -0.05 -0.06 0.05 31 1 0.10 0.05 -0.05 -0.07 -0.04 0.04 -0.04 0.01 -0.01 32 1 -0.03 -0.10 0.14 0.02 0.06 -0.09 0.01 0.06 -0.06 33 1 -0.07 -0.11 0.03 0.04 0.13 -0.03 -0.06 0.08 -0.02 34 1 -0.13 0.18 0.03 0.22 -0.21 -0.03 -0.18 0.01 -0.04 35 1 0.02 0.03 0.00 -0.14 0.05 0.03 0.20 -0.07 -0.03 36 1 -0.05 0.00 -0.02 -0.01 0.02 0.00 0.17 0.02 0.00 37 1 -0.17 -0.02 -0.13 -0.21 0.09 -0.14 -0.04 0.00 -0.05 38 1 0.08 0.08 0.01 0.24 -0.13 -0.08 0.08 0.03 0.02 39 1 0.17 0.16 0.02 0.26 0.04 -0.17 0.04 -0.02 -0.05 40 1 0.30 0.16 -0.12 0.15 0.04 0.07 -0.04 -0.03 0.03 41 1 -0.30 0.15 0.21 -0.21 0.25 0.08 -0.03 0.05 0.01 42 1 -0.06 -0.03 0.03 0.04 -0.31 -0.11 0.08 -0.09 -0.07 43 1 0.12 0.06 0.06 0.06 0.04 -0.04 0.03 0.04 -0.04 44 1 -0.06 -0.12 0.23 0.01 0.00 0.01 -0.01 0.00 0.02 45 1 0.19 0.19 -0.16 0.06 0.04 -0.08 0.01 0.03 0.00 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 49 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 1 0.00 0.01 -0.01 0.01 0.02 0.01 0.00 0.01 -0.01 51 1 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 0.01 -0.02 52 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 53 1 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.01 0.01 73 74 75 A A A Frequencies -- 1106.0206 1119.1510 1130.7382 Red. masses -- 2.4848 2.6510 1.0594 Frc consts -- 1.7909 1.9563 0.7980 IR Inten -- 4.3818 5.6385 6.5835 Dip. str. -- 15.8052 20.0993 23.2274 Rot. str. -- -23.9211 20.1864 1.2225 E-M angle -- 132.5935 27.2483 88.9460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 2 6 0.04 0.01 -0.05 -0.04 -0.02 0.04 0.00 0.00 0.00 3 6 0.02 -0.03 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 4 6 -0.07 -0.04 0.06 0.05 0.05 -0.08 0.00 0.00 -0.01 5 6 0.01 -0.05 0.02 -0.01 0.07 -0.03 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 7 6 0.01 0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 8 6 -0.03 0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 9 6 0.06 0.03 -0.03 -0.11 -0.05 0.05 -0.01 0.00 0.00 10 1 0.24 -0.01 0.04 -0.35 0.01 -0.03 -0.02 0.01 0.00 11 6 0.04 0.00 0.02 0.03 0.01 0.01 0.00 0.00 0.00 12 6 0.01 -0.01 -0.06 -0.06 -0.10 0.08 0.01 0.01 -0.02 13 6 0.03 0.04 -0.02 0.04 -0.05 0.01 0.00 -0.01 0.00 14 6 -0.05 -0.02 0.03 0.11 0.05 -0.07 0.01 0.00 0.00 15 6 0.02 -0.02 0.03 0.03 0.05 -0.03 0.00 0.00 0.01 16 1 0.14 -0.13 -0.15 0.01 0.12 0.11 -0.04 -0.01 0.01 17 6 -0.12 0.09 0.07 -0.08 0.12 0.07 0.00 0.01 0.01 18 6 0.01 -0.12 -0.11 -0.02 -0.07 -0.11 0.00 -0.01 0.00 19 6 0.12 0.09 0.03 0.10 0.01 0.04 0.00 0.01 0.00 20 6 -0.10 -0.02 0.06 -0.06 0.03 0.01 0.00 0.00 0.01 21 8 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 22 1 0.07 0.07 -0.09 -0.05 -0.05 0.07 0.00 0.00 0.01 23 1 -0.04 -0.13 0.07 0.09 0.17 -0.04 0.00 0.01 0.00 24 1 0.06 0.10 -0.03 -0.05 -0.08 0.02 0.00 0.00 0.00 25 1 -0.07 -0.01 -0.09 0.05 0.00 0.12 0.00 0.00 0.00 26 1 0.00 -0.06 0.05 -0.04 0.05 0.07 0.00 0.00 0.01 27 1 -0.11 0.08 0.00 0.12 -0.10 -0.01 0.00 0.00 0.00 28 1 0.03 -0.07 0.03 -0.01 0.06 -0.05 0.00 0.00 0.00 29 1 -0.03 -0.04 0.02 0.01 0.07 -0.03 0.00 0.00 0.00 30 1 0.01 0.02 -0.05 -0.01 -0.02 0.08 0.00 0.00 0.01 31 1 0.00 -0.03 0.02 0.01 0.05 -0.04 0.00 0.00 0.00 32 1 0.02 0.02 -0.07 -0.03 -0.04 0.11 0.00 0.00 0.00 33 1 0.08 -0.05 0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 34 1 -0.20 0.06 -0.02 0.06 0.01 0.02 0.00 0.01 0.00 35 1 -0.17 0.15 0.03 0.32 -0.26 -0.07 0.03 -0.02 -0.01 36 1 0.00 -0.14 -0.07 0.04 0.26 0.12 0.00 0.02 0.01 37 1 0.09 -0.16 -0.01 0.04 -0.23 -0.07 0.00 -0.02 -0.01 38 1 -0.15 -0.38 -0.22 -0.16 -0.05 -0.04 0.00 -0.03 -0.02 39 1 0.14 0.07 0.01 0.20 0.20 0.11 0.01 0.00 -0.01 40 1 0.23 0.16 0.04 -0.04 -0.01 -0.13 0.03 0.02 0.01 41 1 -0.01 -0.08 0.02 0.08 -0.10 -0.01 -0.02 0.01 0.01 42 1 -0.24 0.08 0.19 -0.02 0.08 0.04 -0.02 0.00 0.01 43 1 -0.03 0.00 -0.06 -0.04 -0.06 0.02 0.00 -0.01 0.01 44 1 -0.01 0.05 -0.07 0.13 0.04 -0.15 0.00 -0.01 0.01 45 1 -0.09 -0.08 0.10 0.05 -0.02 -0.09 0.00 0.00 0.01 46 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 50 1 0.00 0.02 -0.02 0.00 0.02 -0.03 -0.03 -0.33 0.49 51 1 0.00 -0.02 0.02 -0.01 -0.01 0.03 0.03 0.20 -0.40 52 1 -0.02 -0.02 -0.02 -0.03 -0.02 -0.03 0.33 0.29 0.34 53 1 0.00 0.01 0.01 0.02 0.03 0.04 -0.16 -0.18 -0.26 76 77 78 A A A Frequencies -- 1142.0569 1157.1708 1168.3126 Red. masses -- 3.0101 1.9507 1.8830 Frc consts -- 2.3132 1.5390 1.5143 IR Inten -- 12.7841 5.5497 1.4285 Dip. str. -- 44.6570 19.1327 4.8777 Rot. str. -- -39.5071 29.4223 1.6147 E-M angle -- 128.9804 47.0216 80.0256 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.02 0.02 0.02 0.02 -0.03 2 6 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 3 6 -0.02 0.01 0.01 -0.01 0.00 -0.02 -0.02 -0.02 0.06 4 6 0.02 0.02 -0.03 0.02 -0.01 -0.02 0.02 0.03 0.02 5 6 -0.02 0.05 -0.03 0.00 0.07 0.00 -0.05 -0.04 -0.05 6 6 0.01 -0.02 0.01 -0.01 -0.03 0.00 0.03 0.02 0.02 7 6 0.01 -0.03 0.01 -0.01 -0.02 0.00 0.03 0.02 0.02 8 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 -0.02 9 6 -0.05 -0.03 0.02 -0.03 -0.01 0.02 0.06 0.01 -0.01 10 1 -0.08 0.00 0.02 0.01 -0.06 0.01 0.05 0.01 -0.01 11 6 -0.08 0.00 -0.02 0.05 -0.03 0.01 0.01 0.00 0.01 12 6 0.23 0.14 -0.17 -0.12 0.14 0.07 0.00 0.07 0.13 13 6 -0.03 -0.05 0.05 0.01 -0.04 0.00 0.02 -0.03 -0.07 14 6 0.04 0.04 -0.04 0.01 0.03 -0.04 -0.05 0.00 0.02 15 6 -0.10 -0.06 0.05 0.06 -0.08 -0.02 -0.02 -0.04 -0.06 16 1 -0.11 -0.12 0.04 0.16 -0.20 -0.14 0.12 0.08 -0.04 17 6 -0.08 0.06 -0.03 -0.02 0.05 -0.01 -0.04 0.01 0.06 18 6 0.07 -0.04 0.01 0.03 -0.03 0.05 0.02 0.00 -0.05 19 6 -0.04 0.07 0.00 -0.04 0.02 -0.02 -0.01 -0.01 0.06 20 6 0.00 -0.05 0.02 0.05 -0.05 -0.02 0.01 -0.02 -0.07 21 8 -0.01 -0.03 0.06 0.00 0.01 -0.02 -0.01 0.00 0.01 22 1 -0.06 -0.08 0.04 0.03 0.03 0.06 -0.06 -0.05 -0.01 23 1 0.07 0.12 -0.02 0.09 0.14 0.00 -0.06 -0.04 -0.06 24 1 -0.03 -0.03 -0.06 -0.02 -0.03 -0.04 -0.02 -0.01 -0.04 25 1 0.03 0.00 0.09 0.01 0.02 -0.07 0.04 0.00 0.12 26 1 0.03 -0.02 -0.06 -0.08 -0.10 0.22 0.16 -0.03 -0.37 27 1 0.05 -0.05 -0.01 0.09 -0.04 0.03 -0.08 -0.01 -0.06 28 1 0.01 0.01 -0.02 -0.05 0.08 -0.01 0.10 -0.13 -0.02 29 1 0.01 0.02 -0.01 0.07 0.00 -0.01 -0.11 0.01 0.00 30 1 -0.05 -0.05 0.08 0.00 -0.01 0.07 -0.07 -0.07 -0.04 31 1 -0.03 0.03 -0.02 0.02 0.03 -0.03 -0.10 -0.06 0.06 32 1 -0.02 0.03 0.01 -0.03 -0.01 0.08 0.04 0.08 -0.16 33 1 -0.11 0.04 -0.02 0.01 0.00 0.00 -0.42 0.12 -0.02 34 1 0.25 -0.03 0.04 -0.20 0.08 -0.02 0.23 -0.02 0.06 35 1 0.11 -0.15 -0.01 -0.07 -0.05 0.02 0.01 0.01 -0.01 36 1 0.12 0.07 0.03 0.09 0.05 0.02 -0.14 0.00 -0.01 37 1 0.04 -0.22 -0.13 -0.02 0.07 0.00 0.09 -0.13 0.01 38 1 0.04 -0.14 -0.05 0.11 -0.25 -0.11 -0.11 0.01 0.01 39 1 0.07 -0.08 -0.12 -0.22 -0.21 -0.09 -0.01 0.02 0.08 40 1 0.21 0.14 0.20 0.12 0.06 0.10 -0.01 0.01 -0.02 41 1 -0.29 0.12 0.18 0.11 -0.03 -0.11 0.01 -0.11 0.04 42 1 -0.01 -0.06 0.01 -0.09 0.00 0.07 0.13 0.08 -0.04 43 1 0.00 -0.06 0.20 0.19 0.27 -0.33 0.18 0.16 -0.05 44 1 -0.12 -0.16 0.30 -0.23 0.05 0.12 -0.12 -0.09 0.23 45 1 0.03 0.07 0.00 -0.12 0.08 0.21 0.10 0.18 -0.06 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 49 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 50 1 0.01 0.09 -0.12 0.00 0.02 0.00 -0.01 -0.06 0.00 51 1 -0.01 -0.02 0.03 0.00 0.04 -0.06 -0.01 -0.08 0.13 52 1 -0.09 -0.08 -0.09 -0.01 -0.01 -0.03 0.02 0.02 0.08 53 1 0.03 0.03 0.04 0.03 0.03 0.04 -0.07 -0.07 -0.10 79 80 81 A A A Frequencies -- 1174.2359 1175.7855 1193.1687 Red. masses -- 1.4376 1.6998 1.6930 Frc consts -- 1.1679 1.3846 1.4201 IR Inten -- 0.8002 0.3376 19.2476 Dip. str. -- 2.7186 1.1456 64.3550 Rot. str. -- -9.3218 -4.8021 -26.6582 E-M angle -- 149.7333 129.4572 105.6362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 -0.01 0.01 0.04 0.01 -0.04 2 6 0.01 0.00 0.00 0.04 -0.01 -0.04 -0.01 -0.02 -0.01 3 6 0.00 0.00 -0.02 -0.03 -0.02 0.01 -0.03 -0.02 0.07 4 6 -0.01 -0.01 0.00 -0.06 -0.02 0.04 0.01 0.06 0.01 5 6 0.01 0.03 0.01 -0.08 0.16 -0.02 0.02 -0.11 -0.03 6 6 0.00 -0.01 -0.01 0.03 -0.04 -0.01 0.00 0.04 0.02 7 6 0.00 -0.01 -0.01 0.05 -0.07 0.00 -0.01 0.04 0.01 8 6 0.00 0.00 0.01 -0.01 0.01 -0.04 -0.02 0.02 -0.03 9 6 -0.01 0.00 0.00 0.01 0.02 -0.01 -0.03 -0.02 0.00 10 1 0.01 -0.01 0.00 0.21 -0.13 -0.01 -0.08 0.01 -0.01 11 6 0.00 0.00 0.00 0.04 0.00 0.02 0.08 -0.01 0.04 12 6 -0.01 0.00 -0.01 0.00 -0.04 0.00 -0.04 -0.02 -0.05 13 6 0.00 0.00 0.01 -0.02 0.04 -0.01 -0.01 0.00 0.04 14 6 0.01 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.02 15 6 0.01 0.00 0.01 0.00 0.02 0.00 0.02 0.01 0.03 16 1 -0.03 -0.04 -0.01 0.04 -0.06 -0.08 -0.02 -0.08 0.00 17 6 0.01 0.02 -0.01 0.02 -0.03 0.00 0.03 0.02 -0.05 18 6 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.06 19 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.04 20 6 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.02 0.02 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 22 1 0.01 0.00 0.00 -0.21 -0.29 0.02 -0.17 -0.19 0.03 23 1 0.03 0.03 0.02 0.21 0.28 0.00 -0.03 0.01 -0.09 24 1 0.00 0.01 -0.01 -0.03 0.06 -0.35 -0.04 0.00 -0.12 25 1 -0.01 0.00 -0.02 0.03 -0.02 0.36 0.09 -0.01 0.42 26 1 -0.04 -0.01 0.10 -0.09 0.09 0.05 -0.02 0.32 -0.24 27 1 0.03 0.00 0.02 0.05 -0.01 0.03 -0.07 -0.01 -0.06 28 1 -0.02 0.03 0.01 0.02 -0.04 0.03 0.05 -0.06 -0.03 29 1 0.04 -0.01 0.00 0.10 -0.09 0.02 -0.13 0.06 -0.01 30 1 0.00 0.00 0.03 -0.15 -0.17 0.28 0.04 0.05 -0.16 31 1 0.02 0.03 -0.02 -0.07 0.15 -0.12 -0.01 -0.09 0.08 32 1 -0.02 -0.01 0.04 -0.04 0.15 0.01 0.04 -0.05 -0.08 33 1 0.09 -0.02 0.00 -0.04 -0.06 0.00 -0.05 -0.08 0.03 34 1 -0.05 0.00 -0.01 0.14 0.01 0.03 0.16 0.01 0.04 35 1 -0.01 0.01 0.01 -0.14 0.13 0.05 0.02 -0.06 0.00 36 1 0.03 0.00 0.00 0.07 -0.14 -0.07 0.06 0.04 0.02 37 1 -0.01 -0.03 -0.03 0.01 0.05 0.04 -0.07 0.17 0.03 38 1 0.03 0.02 0.01 -0.02 0.01 0.00 0.12 -0.21 -0.11 39 1 0.04 0.00 -0.02 -0.01 0.02 0.03 -0.22 -0.15 -0.06 40 1 -0.01 -0.01 0.01 -0.02 -0.01 -0.03 0.11 0.05 0.02 41 1 -0.02 0.03 0.00 0.02 -0.02 0.00 0.10 0.00 -0.10 42 1 0.01 -0.04 -0.02 -0.02 0.03 0.02 -0.23 0.07 0.15 43 1 -0.01 0.00 -0.02 -0.03 -0.04 0.03 -0.06 -0.03 -0.03 44 1 0.00 0.02 -0.02 0.04 0.01 -0.05 0.03 0.06 -0.12 45 1 -0.02 -0.02 0.02 0.02 -0.03 -0.03 -0.07 -0.09 0.06 46 16 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.03 -0.02 -0.13 0.00 0.00 0.01 0.00 -0.01 -0.01 49 6 -0.01 0.05 0.12 0.00 -0.01 -0.01 0.00 0.01 0.01 50 1 -0.02 -0.10 -0.14 0.00 0.00 0.02 0.00 0.02 -0.04 51 1 -0.04 -0.33 0.51 0.00 0.02 -0.03 -0.01 -0.02 0.03 52 1 0.00 0.01 0.23 0.01 0.01 0.00 -0.02 -0.02 0.00 53 1 -0.36 -0.35 -0.45 0.02 0.02 0.03 -0.05 -0.04 -0.06 82 83 84 A A A Frequencies -- 1199.8660 1222.5896 1228.6212 Red. masses -- 1.7075 1.7132 1.4422 Frc consts -- 1.4484 1.5088 1.2827 IR Inten -- 0.8823 1.5218 4.1400 Dip. str. -- 2.9334 4.9657 13.4427 Rot. str. -- 7.3220 -4.3111 -1.6591 E-M angle -- 40.5815 108.7107 92.6361 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.03 -0.02 0.03 0.00 -0.02 2 6 0.04 -0.01 -0.04 -0.01 0.00 -0.03 -0.04 0.00 0.00 3 6 -0.02 0.00 -0.05 -0.02 -0.07 0.03 -0.01 -0.02 0.05 4 6 -0.05 0.01 0.03 0.02 0.01 -0.01 0.03 0.02 0.00 5 6 0.10 -0.08 0.09 -0.03 0.04 0.19 -0.04 0.00 -0.03 6 6 -0.04 0.02 -0.03 0.01 0.00 -0.08 0.01 0.01 0.01 7 6 -0.05 0.03 -0.03 0.02 -0.04 -0.08 0.01 0.00 0.00 8 6 0.00 0.03 0.03 -0.02 0.02 0.00 -0.01 0.00 -0.02 9 6 -0.04 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 10 1 -0.05 -0.03 -0.04 -0.13 -0.01 -0.07 0.01 -0.03 0.00 11 6 -0.03 -0.03 -0.04 0.00 -0.01 -0.01 0.04 0.00 0.03 12 6 0.00 0.05 0.05 -0.01 0.01 0.01 -0.06 0.06 -0.07 13 6 0.01 0.00 -0.02 0.01 -0.03 0.01 0.03 0.02 0.01 14 6 0.03 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 15 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.03 -0.03 0.02 16 1 0.04 -0.06 -0.06 -0.04 0.08 0.08 -0.17 -0.26 -0.06 17 6 -0.03 -0.01 0.04 -0.01 0.01 -0.01 -0.01 -0.02 0.02 18 6 0.01 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.04 19 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 -0.01 0.02 -0.02 20 6 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.02 -0.05 0.06 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.19 -0.26 -0.02 0.07 0.09 -0.05 0.07 0.09 0.06 23 1 0.11 0.12 0.02 -0.14 -0.19 -0.02 -0.13 -0.12 -0.08 24 1 0.02 0.08 -0.17 0.04 0.01 0.19 -0.05 -0.06 -0.02 25 1 0.01 -0.03 0.32 0.06 0.01 0.18 0.09 0.03 0.19 26 1 -0.20 0.37 0.10 0.19 -0.03 -0.49 0.07 -0.03 -0.12 27 1 -0.02 0.08 0.05 -0.11 0.21 0.11 -0.02 -0.02 -0.03 28 1 -0.09 0.09 0.05 -0.06 -0.01 0.17 0.04 -0.05 -0.01 29 1 0.04 -0.02 0.01 0.17 -0.24 0.06 -0.04 0.00 0.00 30 1 0.15 0.15 -0.13 0.02 0.01 0.19 -0.04 -0.04 0.01 31 1 0.13 0.01 -0.01 0.09 0.25 -0.22 -0.03 -0.01 0.01 32 1 -0.01 -0.11 0.08 -0.06 0.10 0.10 0.01 0.03 -0.04 33 1 0.30 -0.04 0.03 0.15 -0.08 0.03 0.09 -0.11 0.02 34 1 0.14 -0.11 -0.03 -0.05 0.01 -0.02 -0.16 0.10 0.00 35 1 0.01 0.02 0.00 0.14 -0.08 -0.05 -0.15 0.05 0.03 36 1 0.06 -0.04 -0.02 -0.13 0.10 0.05 0.02 0.02 0.01 37 1 0.06 -0.15 -0.03 -0.01 0.00 -0.01 0.00 -0.08 -0.05 38 1 -0.08 0.14 0.08 0.03 -0.06 -0.03 -0.04 0.33 0.18 39 1 0.16 0.10 0.03 -0.08 -0.05 -0.01 0.44 0.21 -0.07 40 1 -0.06 -0.02 -0.01 0.06 0.03 0.00 -0.28 -0.16 0.03 41 1 -0.08 0.00 0.08 0.02 -0.01 -0.02 -0.03 0.08 -0.03 42 1 0.18 -0.06 -0.12 -0.04 0.03 0.03 0.12 -0.23 -0.11 43 1 0.07 0.07 -0.04 0.01 0.00 0.00 -0.01 0.04 -0.12 44 1 -0.07 -0.03 0.10 0.00 0.00 0.00 -0.07 0.05 -0.01 45 1 0.01 0.07 0.01 0.00 0.01 0.01 -0.09 -0.04 0.12 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 50 1 0.00 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.02 51 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 52 1 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 53 1 0.02 0.02 0.03 -0.01 0.00 -0.01 0.02 0.02 0.03 85 86 87 A A A Frequencies -- 1250.7610 1255.1065 1263.6491 Red. masses -- 1.2870 1.3554 1.3897 Frc consts -- 1.1862 1.2580 1.3075 IR Inten -- 20.8226 4.1330 4.4035 Dip. str. -- 66.4154 13.1368 13.9021 Rot. str. -- 19.2713 -15.1503 -25.3424 E-M angle -- 73.7060 145.6200 120.9786 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.01 0.03 0.00 0.01 0.02 -0.03 0.02 2 6 -0.02 0.02 -0.02 -0.05 0.01 -0.02 -0.02 0.02 -0.02 3 6 0.00 0.03 -0.01 0.00 -0.02 0.01 -0.01 0.01 -0.05 4 6 -0.04 0.00 0.03 0.03 0.02 -0.01 -0.02 0.01 0.01 5 6 -0.04 -0.01 -0.03 0.04 0.03 -0.03 0.05 0.00 0.03 6 6 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 7 6 0.02 0.01 0.01 -0.02 -0.01 0.00 -0.02 0.00 -0.01 8 6 0.01 -0.01 0.01 -0.01 0.00 0.00 0.03 -0.02 0.01 9 6 0.04 0.02 -0.04 -0.05 -0.01 0.04 -0.02 -0.01 -0.01 10 1 -0.04 0.02 -0.07 0.07 -0.07 0.06 0.03 -0.01 0.01 11 6 -0.04 -0.01 -0.03 -0.02 0.00 -0.02 -0.03 0.01 -0.01 12 6 -0.01 0.00 0.01 0.01 -0.05 0.03 0.06 0.03 0.01 13 6 0.03 -0.03 0.00 -0.04 0.04 -0.01 -0.04 -0.01 0.01 14 6 -0.02 -0.01 0.03 0.03 0.00 -0.03 0.00 0.02 0.01 15 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 16 1 -0.10 0.21 0.18 0.25 -0.13 -0.21 0.10 0.04 -0.02 17 6 -0.02 0.01 0.00 -0.01 -0.02 0.02 0.06 0.01 -0.03 18 6 0.02 0.00 0.02 0.03 0.02 0.00 -0.05 -0.02 -0.02 19 6 -0.01 -0.01 -0.01 -0.02 -0.03 0.03 0.05 0.03 0.01 20 6 0.01 0.01 -0.01 0.01 0.03 -0.04 -0.04 -0.03 0.02 21 8 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 22 1 0.09 0.08 0.13 0.18 0.22 0.07 0.15 0.16 0.09 23 1 -0.16 -0.13 -0.09 -0.23 -0.25 -0.06 -0.12 -0.10 -0.05 24 1 -0.10 -0.05 -0.32 -0.06 -0.08 0.00 -0.06 -0.05 -0.17 25 1 0.11 0.04 0.38 0.13 0.04 0.29 0.10 0.03 0.30 26 1 -0.07 -0.16 0.30 0.07 -0.09 -0.08 0.03 -0.20 0.03 27 1 -0.02 -0.02 -0.04 0.05 -0.04 0.00 0.02 0.02 0.03 28 1 0.05 -0.06 -0.02 -0.01 0.04 -0.04 -0.04 0.05 0.01 29 1 -0.05 0.00 0.00 0.01 0.06 -0.01 0.04 0.01 0.00 30 1 -0.04 -0.04 -0.02 0.01 0.01 0.01 0.04 0.04 -0.01 31 1 -0.05 -0.03 0.03 0.02 -0.02 0.02 0.05 0.00 0.00 32 1 0.02 0.04 -0.06 -0.01 -0.05 0.05 -0.01 -0.03 0.04 33 1 0.28 -0.09 0.02 0.11 -0.04 0.01 -0.24 0.14 -0.04 34 1 -0.25 0.08 -0.04 -0.08 0.02 -0.02 -0.04 0.01 0.01 35 1 0.22 -0.11 -0.06 -0.30 0.14 0.09 0.09 -0.07 -0.01 36 1 -0.30 0.13 0.06 0.32 -0.14 -0.07 0.11 -0.08 -0.05 37 1 -0.01 -0.10 -0.07 0.05 -0.14 -0.03 -0.03 0.42 0.23 38 1 0.02 -0.01 0.01 -0.02 -0.06 -0.03 -0.01 -0.13 -0.10 39 1 -0.09 -0.06 -0.01 -0.16 -0.05 0.06 0.13 0.08 0.01 40 1 0.13 0.07 0.00 0.22 0.13 -0.02 -0.35 -0.20 0.00 41 1 -0.03 0.03 0.02 -0.17 0.05 0.15 0.21 -0.16 -0.14 42 1 0.00 0.01 0.00 0.09 0.04 -0.07 -0.04 0.03 0.06 43 1 0.00 0.00 0.00 -0.02 -0.04 0.05 0.04 0.01 0.04 44 1 0.01 0.00 -0.01 0.04 -0.01 -0.01 -0.02 -0.04 0.06 45 1 0.02 0.01 -0.01 0.04 0.00 -0.06 0.01 0.05 0.00 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 50 1 0.00 0.01 -0.02 0.00 -0.02 0.02 0.00 -0.02 0.02 51 1 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 -0.03 0.04 52 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.02 0.02 0.02 53 1 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.01 0.02 88 89 90 A A A Frequencies -- 1274.1572 1280.4640 1285.9125 Red. masses -- 1.4853 1.3424 1.7732 Frc consts -- 1.4207 1.2967 1.7275 IR Inten -- 1.5876 17.0395 13.9767 Dip. str. -- 4.9706 53.0882 43.3611 Rot. str. -- 25.3548 -50.2835 26.7090 E-M angle -- 19.0475 122.3839 49.8747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.01 -0.01 0.00 0.04 0.04 2 6 -0.02 -0.02 0.00 0.01 0.00 0.02 -0.02 0.00 -0.07 3 6 0.03 -0.05 0.06 0.00 0.02 0.01 0.01 -0.07 -0.04 4 6 0.02 0.00 -0.01 0.01 0.01 0.00 -0.06 -0.02 0.02 5 6 -0.03 0.05 -0.08 -0.03 -0.03 0.02 0.12 0.10 -0.07 6 6 0.01 -0.01 0.03 0.01 0.01 -0.01 -0.04 -0.03 0.03 7 6 0.01 -0.01 0.02 0.01 0.01 0.00 -0.04 -0.02 0.01 8 6 -0.05 0.05 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 9 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.03 0.01 -0.02 10 1 0.06 0.00 0.03 -0.04 0.01 -0.01 0.13 -0.01 0.02 11 6 -0.04 -0.04 -0.05 -0.01 0.00 0.00 0.04 0.00 0.02 12 6 0.04 0.04 0.03 0.00 -0.01 -0.01 -0.03 0.01 -0.02 13 6 -0.02 -0.02 0.00 -0.01 0.00 0.02 0.04 -0.01 -0.01 14 6 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.03 15 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 1 0.12 0.05 -0.01 0.14 -0.02 -0.05 -0.19 0.11 0.14 17 6 0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 18 6 -0.02 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 19 6 0.02 0.01 0.02 0.00 0.01 -0.01 -0.01 0.01 -0.03 20 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 21 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 -0.07 -0.08 -0.07 -0.02 -0.01 0.02 0.04 0.02 -0.07 23 1 -0.08 -0.15 0.03 0.06 0.09 -0.01 -0.18 -0.26 0.06 24 1 0.05 0.01 0.25 -0.02 0.00 -0.10 0.08 0.02 0.34 25 1 -0.03 -0.02 -0.10 -0.02 0.00 -0.07 0.05 0.01 0.22 26 1 -0.05 0.24 0.02 0.01 -0.04 0.01 -0.07 0.16 -0.03 27 1 0.05 -0.09 -0.04 -0.05 0.03 0.00 0.16 -0.10 0.02 28 1 0.04 -0.02 -0.07 0.01 -0.03 0.03 -0.05 0.11 -0.10 29 1 -0.04 0.06 -0.01 -0.02 -0.04 0.01 0.07 0.13 -0.03 30 1 -0.05 -0.05 0.03 -0.01 -0.01 -0.02 0.02 0.02 0.06 31 1 -0.05 -0.04 0.03 -0.01 0.02 -0.01 0.05 -0.06 0.04 32 1 0.00 0.00 0.00 0.01 0.03 -0.04 -0.03 -0.11 0.13 33 1 0.65 -0.28 0.08 0.03 -0.02 0.00 -0.27 0.13 -0.02 34 1 0.07 -0.05 -0.03 -0.06 0.03 0.00 0.23 -0.09 0.02 35 1 0.08 -0.06 -0.02 0.02 -0.04 -0.01 0.15 -0.02 -0.05 36 1 0.03 -0.02 -0.01 -0.01 0.03 0.01 -0.18 0.06 0.05 37 1 0.00 0.26 0.15 0.00 -0.01 -0.01 -0.03 -0.13 -0.11 38 1 -0.01 -0.13 -0.09 0.03 0.03 0.02 0.03 0.13 0.09 39 1 0.03 0.03 0.03 -0.04 -0.03 -0.02 -0.01 -0.04 -0.06 40 1 -0.15 -0.08 0.00 0.04 0.03 0.01 0.06 0.03 0.01 41 1 0.10 -0.11 -0.05 -0.01 0.01 0.01 0.03 0.03 -0.05 42 1 0.02 0.03 0.00 -0.03 0.01 0.02 -0.10 0.01 0.06 43 1 0.04 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.03 44 1 -0.02 -0.03 0.06 0.01 0.01 -0.01 -0.01 0.02 -0.01 45 1 0.02 0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.03 0.02 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.01 -0.01 0.02 0.07 -0.08 0.01 0.03 -0.03 49 6 -0.01 -0.01 0.00 -0.06 -0.07 -0.05 -0.02 -0.02 -0.02 50 1 -0.01 -0.02 0.03 -0.05 -0.24 0.34 -0.02 -0.08 0.12 51 1 0.00 -0.03 0.05 -0.01 -0.26 0.47 0.00 -0.09 0.15 52 1 0.02 0.02 0.02 0.21 0.22 0.23 0.06 0.06 0.06 53 1 0.02 0.02 0.03 0.27 0.24 0.38 0.09 0.09 0.14 91 92 93 A A A Frequencies -- 1310.0401 1314.3708 1324.0006 Red. masses -- 1.3114 1.2866 1.2164 Frc consts -- 1.3260 1.3095 1.2564 IR Inten -- 15.2811 2.4776 31.0585 Dip. str. -- 46.5347 7.5200 93.5836 Rot. str. -- 28.9221 10.4219 -42.2445 E-M angle -- 70.1235 61.4462 117.2085 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.09 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.07 0.05 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.02 -0.01 -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 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.06 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.02 0.03 -0.01 -0.02 0.00 0.00 0.00 10 1 0.12 -0.04 0.06 0.15 0.02 0.05 0.00 0.00 0.00 11 6 -0.04 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.00 -0.02 -0.02 -0.02 -0.01 0.00 0.00 13 6 0.00 -0.01 -0.01 -0.01 0.06 0.07 0.00 0.01 0.01 14 6 -0.01 0.00 0.01 -0.09 0.03 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 16 1 0.02 0.14 0.06 0.33 -0.38 -0.28 -0.01 -0.08 -0.03 17 6 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 0.00 19 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.01 20 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 21 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.27 -0.33 0.02 0.02 0.03 0.00 0.00 0.00 0.00 23 1 0.16 0.18 0.04 0.04 0.04 0.02 0.00 0.00 0.00 24 1 0.15 0.05 0.55 0.03 0.01 0.11 0.01 0.00 0.02 25 1 0.05 -0.02 0.21 0.01 0.00 0.07 0.00 0.00 0.01 26 1 0.06 -0.26 -0.04 -0.02 0.03 0.03 -0.01 0.00 0.01 27 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 33 1 0.01 0.00 -0.01 -0.07 0.03 -0.01 -0.02 0.01 0.00 34 1 -0.42 0.21 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 35 1 -0.01 0.06 -0.01 0.51 -0.41 -0.15 0.04 -0.05 -0.01 36 1 0.08 -0.05 0.00 -0.08 0.06 0.03 -0.04 0.02 0.01 37 1 0.00 0.01 0.00 0.05 0.03 0.07 0.01 0.03 0.04 38 1 0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.01 -0.06 -0.05 39 1 0.00 0.00 0.00 0.03 0.05 0.05 -0.01 0.01 0.03 40 1 0.00 0.00 0.00 0.07 0.04 0.00 -0.01 0.00 0.00 41 1 0.00 0.00 0.00 -0.12 0.05 0.11 -0.07 0.02 0.06 42 1 0.01 0.00 -0.01 0.14 -0.07 -0.12 0.07 -0.03 -0.05 43 1 -0.01 -0.01 0.01 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 44 1 -0.01 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 45 1 0.03 0.02 -0.01 -0.02 -0.04 0.01 0.00 -0.01 0.00 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.05 -0.06 49 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.08 0.00 0.05 50 1 0.00 0.00 0.01 0.01 0.05 -0.11 -0.03 -0.26 0.59 51 1 0.00 0.00 0.01 -0.01 0.04 -0.03 0.04 -0.15 -0.04 52 1 0.00 0.00 0.00 0.03 0.03 0.06 -0.31 -0.32 -0.52 53 1 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.16 -0.03 0.06 94 95 96 A A A Frequencies -- 1326.7459 1333.2256 1345.0911 Red. masses -- 1.2301 1.3633 1.5468 Frc consts -- 1.2758 1.4278 1.6488 IR Inten -- 2.0177 0.9255 2.8161 Dip. str. -- 6.0669 2.7692 8.3522 Rot. str. -- 0.0431 15.1483 -3.2820 E-M angle -- 89.8960 19.0462 96.7956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 0.09 0.10 0.00 0.01 0.02 0.04 2 6 0.00 0.01 0.00 0.01 -0.02 0.07 -0.02 -0.01 -0.06 3 6 0.02 0.01 0.02 -0.04 0.00 -0.01 0.05 0.01 -0.10 4 6 0.01 0.01 -0.02 0.00 -0.01 0.02 0.05 0.02 0.00 5 6 -0.01 -0.01 0.00 0.04 0.02 0.00 -0.11 -0.04 0.03 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.00 8 6 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 9 6 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.00 0.03 10 1 0.22 -0.03 0.10 -0.13 0.03 -0.06 -0.17 -0.01 -0.06 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.02 0.00 0.01 0.01 -0.01 0.00 0.03 0.00 0.01 13 6 0.01 0.01 -0.02 -0.01 0.02 0.01 -0.05 0.01 0.02 14 6 -0.05 0.03 0.03 -0.02 0.02 0.00 0.02 -0.01 -0.04 15 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 0.15 0.20 0.03 0.21 0.00 -0.09 0.25 -0.14 -0.17 17 6 -0.01 -0.02 0.03 0.00 -0.02 0.02 0.01 -0.02 0.02 18 6 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.01 19 6 -0.01 0.01 -0.06 -0.01 0.01 -0.03 0.01 0.01 -0.03 20 6 -0.01 0.00 0.03 -0.01 0.00 0.02 -0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.17 0.22 0.03 -0.33 -0.42 -0.04 -0.04 -0.08 -0.01 23 1 0.13 0.17 0.01 -0.27 -0.33 -0.05 -0.10 -0.14 0.04 24 1 -0.01 -0.01 -0.01 -0.07 -0.02 -0.25 0.08 0.01 0.35 25 1 0.02 0.01 0.06 -0.09 -0.03 -0.24 0.07 0.01 0.17 26 1 0.03 0.08 -0.07 0.04 -0.27 0.00 -0.18 0.00 0.42 27 1 -0.01 0.00 -0.01 0.04 0.00 0.02 -0.11 0.05 -0.02 28 1 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.01 -0.01 0.07 29 1 -0.01 -0.01 0.00 0.05 0.01 0.00 -0.10 -0.05 0.00 30 1 0.01 0.00 -0.02 0.02 0.02 0.03 -0.05 -0.05 -0.03 31 1 0.01 0.01 0.00 0.02 0.00 0.00 -0.10 0.04 -0.03 32 1 0.00 0.02 -0.04 -0.02 -0.03 0.05 0.01 0.07 -0.03 33 1 0.11 -0.04 0.01 -0.02 -0.02 0.00 -0.09 0.07 -0.01 34 1 0.03 -0.01 0.00 -0.07 0.03 -0.01 0.24 -0.14 0.00 35 1 0.19 -0.16 -0.02 0.11 -0.14 -0.02 -0.17 0.11 0.02 36 1 0.30 -0.26 -0.14 0.12 -0.09 -0.07 -0.12 0.17 0.09 37 1 -0.04 -0.25 -0.18 -0.01 -0.14 -0.08 -0.02 -0.15 -0.09 38 1 0.05 0.28 0.18 0.03 0.16 0.10 0.02 0.12 0.07 39 1 0.02 -0.05 -0.11 0.02 -0.01 -0.05 0.01 -0.02 -0.06 40 1 0.04 0.02 -0.01 0.02 0.01 0.00 -0.05 -0.03 0.00 41 1 0.27 -0.07 -0.23 0.13 -0.03 -0.11 0.15 -0.06 -0.12 42 1 -0.23 0.07 0.17 -0.12 0.04 0.09 -0.17 0.07 0.13 43 1 0.03 0.01 0.02 0.01 0.00 0.02 0.03 0.01 0.03 44 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.03 -0.03 0.01 45 1 0.01 0.03 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 50 1 0.00 -0.02 0.06 0.00 -0.01 0.03 0.00 0.00 0.00 51 1 0.00 0.00 -0.03 0.00 0.01 -0.03 0.00 0.01 -0.03 52 1 -0.05 -0.05 -0.07 -0.03 -0.03 -0.04 -0.02 -0.02 -0.03 53 1 -0.04 -0.02 -0.02 -0.03 -0.02 -0.02 -0.02 -0.02 -0.02 97 98 99 A A A Frequencies -- 1358.0785 1369.4695 1371.7761 Red. masses -- 1.4119 1.2895 1.3573 Frc consts -- 1.5343 1.4248 1.5049 IR Inten -- 3.8195 0.9141 4.9143 Dip. str. -- 11.2199 2.6628 14.2916 Rot. str. -- 15.7039 1.1503 -8.3565 E-M angle -- 9.1154 80.3245 105.8592 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 0.00 0.02 0.00 0.00 0.01 -0.01 2 6 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.02 0.01 -0.06 0.01 -0.06 -0.01 0.00 -0.07 0.00 4 6 0.05 0.03 -0.03 0.01 0.01 -0.01 0.01 -0.01 0.01 5 6 -0.07 -0.02 0.04 -0.03 0.00 0.01 -0.03 0.01 0.00 6 6 0.03 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 7 6 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 8 6 -0.02 0.01 0.00 0.05 0.00 0.01 0.07 -0.01 0.01 9 6 -0.02 -0.02 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 10 1 0.11 -0.05 0.06 -0.01 0.00 0.00 -0.14 0.01 -0.06 11 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 12 6 -0.03 0.00 0.00 -0.04 0.01 -0.05 0.01 0.01 -0.02 13 6 0.07 0.00 -0.03 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 14 6 -0.06 0.03 0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 15 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.02 16 1 -0.43 0.05 0.18 0.28 0.38 0.09 0.19 0.17 0.02 17 6 -0.01 0.03 -0.02 0.00 -0.02 0.00 0.01 0.01 0.01 18 6 0.01 -0.03 -0.01 -0.01 0.07 0.03 0.01 -0.06 -0.04 19 6 -0.01 -0.01 0.02 0.04 0.01 0.01 -0.09 -0.04 0.01 20 6 0.00 0.01 0.00 0.05 -0.03 -0.02 -0.01 0.02 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 -0.07 -0.10 0.00 0.01 0.00 -0.04 0.03 0.02 -0.06 23 1 -0.12 -0.17 0.00 -0.07 -0.07 -0.02 -0.05 -0.03 -0.02 24 1 -0.01 -0.02 0.06 -0.01 0.00 -0.03 0.00 0.02 -0.02 25 1 0.01 -0.01 0.03 0.00 0.00 -0.03 0.01 0.00 -0.04 26 1 -0.09 -0.04 0.25 -0.15 0.32 0.06 -0.18 0.43 0.03 27 1 -0.08 0.05 0.00 -0.02 0.00 -0.01 0.00 -0.01 -0.02 28 1 -0.01 0.01 0.06 0.00 0.00 0.02 0.00 -0.01 0.02 29 1 -0.07 -0.03 -0.01 -0.04 -0.02 0.00 -0.03 -0.02 0.01 30 1 -0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.04 -0.03 0.05 31 1 -0.04 0.04 -0.03 -0.03 -0.01 0.00 -0.04 -0.04 0.01 32 1 0.00 0.05 -0.03 0.00 0.01 0.02 0.00 -0.01 0.06 33 1 -0.08 0.02 0.00 -0.14 0.10 -0.02 -0.16 0.13 -0.03 34 1 0.16 -0.10 -0.01 -0.17 0.10 0.00 -0.28 0.17 0.00 35 1 0.11 -0.12 -0.01 0.03 -0.04 0.01 -0.07 0.02 0.02 36 1 0.45 -0.35 -0.17 0.13 -0.11 -0.06 0.01 0.00 -0.01 37 1 0.02 0.17 0.10 -0.04 -0.21 -0.14 0.08 0.27 0.22 38 1 -0.01 -0.04 -0.02 -0.08 -0.27 -0.17 0.04 0.18 0.11 39 1 -0.04 0.00 0.04 0.06 0.05 0.02 0.17 0.09 -0.01 40 1 0.12 0.07 0.01 -0.32 -0.19 -0.01 0.37 0.23 0.01 41 1 -0.07 0.04 0.06 -0.28 0.12 0.20 0.16 -0.01 -0.14 42 1 0.17 -0.06 -0.13 -0.12 0.00 0.07 0.11 -0.02 -0.06 43 1 -0.02 0.00 -0.04 -0.06 -0.04 -0.03 0.00 0.04 -0.03 44 1 -0.01 0.01 0.02 -0.06 0.05 -0.03 0.01 0.02 -0.08 45 1 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.06 0.03 -0.03 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 50 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 51 1 -0.01 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 -0.01 52 1 0.03 0.02 0.03 0.01 0.01 0.01 -0.01 -0.01 -0.02 53 1 0.03 0.02 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.02 100 101 102 A A A Frequencies -- 1380.5821 1386.9237 1396.8247 Red. masses -- 1.4297 1.4232 1.3492 Frc consts -- 1.6055 1.6129 1.5510 IR Inten -- 13.7554 6.7593 3.5324 Dip. str. -- 39.7483 19.4426 10.0888 Rot. str. -- -14.0641 17.4932 -2.5543 E-M angle -- 116.2377 58.2790 96.4368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.02 0.02 -0.01 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.05 3 6 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.05 -0.11 5 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 0.02 8 6 -0.08 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 10 1 -0.05 0.01 -0.02 -0.02 0.01 0.00 0.67 -0.10 0.29 11 6 0.06 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 -0.05 0.01 -0.06 -0.02 -0.02 0.01 0.01 0.00 0.01 13 6 -0.02 -0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 14 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.04 0.02 15 6 0.01 0.00 0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 16 1 0.39 0.43 0.08 0.08 0.05 0.00 0.03 0.02 0.01 17 6 0.01 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.00 18 6 0.01 0.00 -0.03 -0.02 -0.12 -0.06 0.00 0.00 -0.01 19 6 -0.08 -0.04 0.02 0.04 0.09 0.01 -0.03 -0.01 0.00 20 6 0.05 -0.01 0.00 0.06 -0.04 -0.06 0.01 0.00 0.00 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.04 0.01 0.01 0.00 -0.06 -0.06 0.01 23 1 0.05 0.04 0.02 0.00 0.00 0.00 -0.07 -0.11 0.00 24 1 0.01 0.00 0.04 0.00 0.00 0.00 -0.05 -0.06 -0.10 25 1 0.01 0.00 0.05 0.00 0.00 0.00 -0.06 -0.02 -0.04 26 1 0.14 -0.35 -0.01 -0.01 0.02 0.00 -0.04 0.05 0.04 27 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.13 0.07 0.03 28 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.13 0.04 29 1 0.03 0.01 0.00 0.00 0.00 0.00 -0.13 0.06 -0.05 30 1 0.01 0.00 -0.04 0.00 0.00 0.00 0.13 0.07 -0.07 31 1 0.01 0.03 -0.01 0.00 0.00 0.00 0.13 0.14 -0.07 32 1 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.10 -0.20 33 1 0.08 -0.13 0.03 0.01 0.00 0.00 -0.03 0.01 0.00 34 1 0.32 -0.19 -0.01 -0.01 0.00 0.00 -0.04 0.01 -0.01 35 1 -0.02 0.02 0.01 0.01 -0.01 0.00 0.02 0.13 -0.02 36 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.27 0.18 0.12 37 1 0.07 0.16 0.14 -0.01 0.29 0.15 0.01 0.05 0.04 38 1 -0.03 -0.05 -0.04 0.07 0.49 0.30 -0.01 0.00 0.00 39 1 0.33 0.19 0.01 -0.29 -0.20 -0.04 0.11 0.05 -0.01 40 1 0.15 0.10 0.01 -0.11 -0.05 0.16 0.05 0.03 0.00 41 1 -0.11 0.13 0.04 -0.39 0.16 0.25 0.01 0.02 -0.02 42 1 -0.07 0.01 0.06 -0.19 0.14 0.17 -0.09 0.04 0.07 43 1 -0.06 -0.01 -0.06 -0.04 -0.07 0.04 -0.01 -0.04 0.04 44 1 -0.04 0.06 -0.07 -0.02 0.00 0.06 -0.02 0.00 0.04 45 1 0.00 -0.03 0.01 -0.05 -0.03 0.03 -0.03 0.00 0.02 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 51 1 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.01 -0.01 52 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 0.00 -0.01 53 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.00 0.00 -0.01 103 104 105 A A A Frequencies -- 1406.8967 1418.9371 1430.2017 Red. masses -- 1.3669 1.2833 1.2136 Frc consts -- 1.5941 1.5223 1.4625 IR Inten -- 3.1138 2.0439 9.2432 Dip. str. -- 8.8294 5.7464 25.7828 Rot. str. -- -14.8476 -2.2503 -7.8942 E-M angle -- 120.4881 101.7684 108.9257 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 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 4 6 0.00 -0.01 0.02 0.01 0.03 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.01 -0.03 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.06 0.07 -0.01 0.02 -0.02 0.00 7 6 0.00 0.00 0.00 0.02 0.05 -0.06 0.01 0.01 -0.01 8 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 10 1 -0.12 0.03 -0.05 0.30 -0.05 0.13 0.03 -0.03 0.00 11 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 12 6 0.01 -0.04 0.07 0.00 0.00 0.01 0.01 -0.02 0.02 13 6 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 14 6 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 15 6 0.01 0.03 -0.06 -0.01 0.00 0.01 -0.06 -0.05 0.08 16 1 -0.27 -0.25 -0.03 -0.02 -0.01 0.00 -0.13 -0.14 -0.02 17 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 -0.09 -0.03 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 20 6 0.08 -0.02 -0.04 0.01 0.00 0.00 0.04 -0.01 -0.02 21 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.01 0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.01 0.03 23 1 0.01 0.02 0.00 -0.05 -0.02 -0.03 0.02 -0.01 0.02 24 1 0.01 0.01 0.02 -0.01 0.01 -0.03 0.00 -0.02 -0.01 25 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 26 1 -0.01 0.04 -0.01 -0.02 -0.02 0.05 0.02 -0.01 -0.02 27 1 0.02 -0.02 -0.01 0.33 -0.16 -0.10 -0.10 0.06 0.04 28 1 0.01 -0.02 -0.01 0.17 -0.41 -0.06 -0.06 0.13 0.04 29 1 0.02 -0.01 0.01 0.31 -0.24 0.18 -0.11 0.07 -0.06 30 1 0.00 0.00 0.01 -0.18 -0.07 0.22 -0.06 -0.03 0.04 31 1 -0.03 -0.02 0.01 -0.12 -0.27 0.12 -0.02 -0.06 0.02 32 1 -0.01 0.01 0.02 0.00 -0.14 0.28 0.01 -0.06 0.07 33 1 0.03 0.03 -0.01 0.01 0.04 -0.02 0.02 -0.02 0.01 34 1 -0.08 0.05 0.01 0.06 -0.01 0.03 0.01 -0.02 -0.02 35 1 0.01 -0.03 0.00 0.02 0.05 -0.01 0.03 -0.02 -0.01 36 1 0.07 -0.04 -0.02 -0.07 0.06 0.05 0.01 0.00 0.00 37 1 0.02 0.09 0.03 0.00 0.01 0.01 -0.01 0.04 0.00 38 1 -0.08 -0.14 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.00 39 1 0.41 0.20 -0.04 0.03 0.01 0.00 0.10 0.04 -0.02 40 1 0.05 0.05 0.01 0.00 0.00 0.01 -0.04 -0.02 0.03 41 1 -0.05 0.07 0.02 -0.01 0.00 0.00 -0.08 0.01 0.08 42 1 -0.47 0.18 0.34 -0.05 0.02 0.03 -0.23 0.06 0.15 43 1 0.02 -0.14 0.21 -0.01 0.03 -0.05 0.12 0.36 -0.25 44 1 0.01 -0.09 0.21 0.00 0.01 -0.03 0.15 0.07 -0.48 45 1 -0.18 -0.06 0.10 0.06 0.00 -0.05 0.42 0.20 -0.26 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 51 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 52 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1436.7007 1477.4958 1486.6498 Red. masses -- 1.2087 1.0796 1.0855 Frc consts -- 1.4700 1.3885 1.4135 IR Inten -- 9.6668 6.8073 6.7928 Dip. str. -- 26.8424 18.3805 18.2284 Rot. str. -- 1.6257 6.6829 1.0054 E-M angle -- 86.9361 76.6548 85.5323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.01 0.01 0.01 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 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.06 -0.05 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 6 0.04 0.06 -0.08 0.00 0.00 0.00 -0.02 0.00 0.00 8 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.06 -0.01 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 -0.02 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.03 0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.01 0.04 0.00 0.00 0.01 0.04 -0.03 -0.11 23 1 0.05 0.00 0.02 0.00 0.00 0.01 -0.08 0.06 -0.08 24 1 0.00 -0.04 -0.03 0.00 0.02 0.01 0.00 -0.10 0.02 25 1 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.09 -0.02 0.02 26 1 0.04 -0.05 -0.04 0.00 0.00 0.00 0.01 -0.03 0.00 27 1 -0.25 0.14 0.07 0.00 0.00 0.00 -0.05 -0.08 -0.12 28 1 -0.14 0.31 0.10 0.00 0.00 0.00 -0.02 0.08 -0.01 29 1 -0.29 0.16 -0.14 0.00 0.00 0.00 -0.05 -0.12 0.05 30 1 -0.23 -0.10 0.27 0.00 0.00 0.00 0.06 0.07 0.17 31 1 -0.21 -0.36 0.15 0.00 0.00 0.00 0.22 -0.09 0.05 32 1 -0.01 -0.17 0.41 0.00 0.00 0.00 0.01 0.04 -0.16 33 1 0.06 0.03 -0.03 0.00 0.00 0.00 0.28 0.43 -0.28 34 1 0.03 0.03 0.05 0.00 0.00 0.00 0.18 0.36 0.44 35 1 0.01 0.01 0.00 -0.04 -0.07 0.04 0.00 -0.01 0.00 36 1 -0.04 0.02 0.01 -0.04 -0.04 -0.06 0.01 -0.01 -0.01 37 1 0.00 -0.01 0.00 -0.03 0.02 -0.04 0.05 -0.05 0.07 38 1 0.01 0.00 0.00 -0.05 -0.01 0.01 0.09 0.00 -0.04 39 1 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.03 0.02 40 1 0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.03 41 1 0.02 0.00 -0.02 0.01 -0.02 0.01 -0.04 0.07 -0.05 42 1 0.05 -0.01 -0.03 -0.01 -0.02 -0.01 0.06 0.06 0.03 43 1 -0.06 -0.11 0.04 0.00 0.00 0.00 0.09 0.07 0.04 44 1 -0.06 -0.02 0.16 0.00 0.00 0.00 0.10 -0.04 -0.07 45 1 -0.10 -0.08 0.04 0.00 0.00 0.00 -0.04 0.01 0.03 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.04 0.03 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.03 -0.01 0.05 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.32 -0.27 -0.21 -0.01 -0.01 -0.01 51 1 0.00 0.00 0.00 0.24 -0.34 -0.19 0.01 -0.01 -0.01 52 1 0.00 0.00 0.00 0.04 0.38 -0.36 0.00 0.01 -0.01 53 1 0.00 0.00 0.00 0.42 -0.11 -0.26 0.01 0.00 0.00 109 110 111 A A A Frequencies -- 1488.3486 1489.8403 1493.7203 Red. masses -- 1.0906 1.1007 1.0614 Frc consts -- 1.4234 1.4394 1.3953 IR Inten -- 2.1257 1.4963 2.3343 Dip. str. -- 5.6977 4.0068 6.2344 Rot. str. -- 4.8123 -1.0767 0.1491 E-M angle -- 59.4010 111.7053 89.1602 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 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -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 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 8 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 -0.01 -0.04 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.08 0.05 0.22 23 1 0.03 -0.02 0.03 0.00 0.00 0.00 0.13 -0.15 0.14 24 1 0.00 0.04 0.00 0.00 -0.02 -0.01 0.00 0.40 -0.04 25 1 0.03 0.01 -0.01 -0.02 0.00 0.00 0.35 0.07 -0.09 26 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 27 1 0.02 0.02 0.03 0.00 0.00 0.00 0.26 0.11 0.21 28 1 0.01 -0.03 0.01 0.00 0.00 -0.01 -0.04 -0.17 0.33 29 1 0.01 0.03 -0.02 0.01 0.01 0.00 -0.15 0.11 -0.09 30 1 -0.01 -0.02 -0.04 0.00 -0.01 -0.02 -0.17 -0.11 0.00 31 1 -0.05 0.02 -0.01 -0.02 0.01 -0.01 0.20 0.07 -0.02 32 1 0.00 -0.01 0.03 0.00 0.00 0.02 0.12 -0.24 -0.15 33 1 -0.05 -0.08 0.05 -0.02 -0.04 0.02 0.07 0.12 -0.08 34 1 -0.04 -0.06 -0.08 -0.02 -0.03 -0.04 0.03 0.10 0.12 35 1 -0.02 -0.05 0.03 0.05 0.09 -0.06 -0.02 -0.04 0.02 36 1 -0.03 -0.03 -0.04 0.07 0.04 0.08 -0.04 -0.01 -0.03 37 1 0.24 -0.26 0.33 0.08 -0.10 0.11 -0.02 0.02 -0.03 38 1 0.46 0.03 -0.17 0.17 0.01 -0.06 -0.04 0.00 0.01 39 1 0.03 -0.01 -0.02 0.04 -0.06 -0.04 0.02 -0.03 -0.02 40 1 -0.03 -0.01 -0.03 -0.03 0.02 -0.08 -0.01 0.01 -0.03 41 1 -0.10 0.29 -0.24 -0.05 0.16 -0.13 0.00 0.01 -0.01 42 1 0.20 0.29 0.15 0.12 0.15 0.07 0.00 0.01 0.01 43 1 0.03 0.06 -0.03 0.01 0.03 -0.01 -0.03 0.03 -0.06 44 1 0.07 -0.05 0.01 0.04 -0.03 0.01 0.03 -0.04 0.07 45 1 0.00 -0.07 -0.03 0.00 -0.04 -0.01 0.01 -0.10 -0.06 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.01 0.02 0.02 -0.01 -0.04 -0.04 0.00 0.00 0.00 49 6 0.01 0.01 -0.02 -0.02 -0.02 0.05 0.00 0.00 0.00 50 1 -0.16 -0.13 -0.12 0.31 0.26 0.22 0.03 0.03 0.02 51 1 0.12 -0.16 -0.09 -0.24 0.31 0.18 -0.02 0.03 0.02 52 1 -0.01 -0.11 0.12 0.03 0.32 -0.33 0.00 0.00 -0.01 53 1 -0.12 0.04 0.07 0.35 -0.11 -0.21 0.01 0.00 0.00 112 113 114 A A A Frequencies -- 1495.3505 1498.9799 1504.5105 Red. masses -- 1.0812 1.0593 1.0733 Frc consts -- 1.4245 1.4024 1.4314 IR Inten -- 11.9029 9.2185 3.0067 Dip. str. -- 31.7554 24.5341 7.9725 Rot. str. -- 6.2668 2.4116 2.5292 E-M angle -- 56.2643 83.0005 57.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -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 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 6 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.01 0.01 -0.01 7 6 0.00 0.00 0.00 -0.02 0.03 0.01 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.02 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 1 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.02 -0.03 -0.01 16 1 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.04 -0.02 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 19 6 0.00 -0.02 -0.07 0.00 0.00 -0.01 -0.01 0.02 0.03 20 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.03 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 0.04 0.10 -0.06 -0.27 0.01 0.00 -0.02 23 1 0.02 -0.03 0.03 -0.16 0.17 -0.17 -0.02 0.02 -0.02 24 1 0.00 0.07 -0.01 0.00 -0.21 0.02 0.00 0.13 -0.01 25 1 0.06 0.01 -0.01 -0.19 -0.04 0.04 0.12 0.03 -0.03 26 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.00 27 1 0.02 0.02 0.03 0.15 -0.13 -0.11 0.07 -0.08 -0.08 28 1 0.00 -0.02 0.02 -0.10 0.07 0.27 -0.06 0.04 0.14 29 1 0.00 0.03 -0.01 -0.26 -0.22 0.06 -0.15 -0.13 0.04 30 1 0.01 0.00 -0.01 -0.22 -0.13 0.05 0.05 0.05 0.08 31 1 -0.02 0.00 0.00 0.29 0.06 -0.01 0.03 -0.07 0.03 32 1 -0.01 0.01 0.01 0.15 -0.32 -0.19 -0.02 0.06 -0.01 33 1 0.00 0.00 0.00 -0.07 -0.13 0.08 0.00 -0.01 0.01 34 1 0.00 0.00 0.00 -0.05 -0.11 -0.13 0.03 -0.02 -0.01 35 1 0.00 0.01 0.00 0.02 0.03 -0.02 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.03 0.01 0.03 0.00 0.00 0.00 37 1 0.14 -0.15 0.17 0.02 -0.02 0.03 0.13 -0.13 0.19 38 1 0.25 0.04 -0.08 0.04 0.01 -0.01 0.27 0.04 -0.08 39 1 -0.21 0.46 0.31 -0.01 0.04 0.02 0.12 -0.24 -0.17 40 1 0.10 -0.17 0.55 0.00 -0.02 0.05 -0.05 0.10 -0.28 41 1 0.06 -0.17 0.13 0.02 -0.03 0.01 0.05 -0.18 0.17 42 1 -0.16 -0.16 -0.06 -0.04 -0.02 0.01 -0.16 -0.18 -0.08 43 1 -0.01 -0.05 0.04 -0.13 -0.02 -0.14 -0.05 -0.20 0.15 44 1 -0.07 0.05 -0.03 -0.04 -0.02 0.14 -0.28 0.24 -0.16 45 1 0.01 0.09 0.04 0.06 -0.15 -0.12 0.06 0.37 0.14 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.03 0.03 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 51 1 -0.02 0.03 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 52 1 0.01 0.06 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 53 1 0.06 -0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 115 116 117 A A A Frequencies -- 1507.5218 1511.2614 1514.4995 Red. masses -- 1.0705 1.0618 1.0630 Frc consts -- 1.4333 1.4288 1.4365 IR Inten -- 2.3441 6.3102 2.2717 Dip. str. -- 6.2033 16.6576 5.9840 Rot. str. -- -6.3151 -7.0508 6.0768 E-M angle -- 113.8601 119.4454 43.7284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 0.02 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 0.02 6 6 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.03 7 6 0.01 0.02 0.01 0.01 0.01 0.01 -0.02 0.02 -0.01 8 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.04 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 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 -0.02 -0.02 0.00 0.01 0.01 0.00 15 6 0.00 0.01 0.01 0.01 -0.03 -0.01 0.02 -0.01 0.00 16 1 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.04 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 19 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 20 6 0.01 0.03 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.02 0.07 0.02 0.00 -0.04 -0.05 0.03 0.14 23 1 0.05 -0.05 0.05 -0.02 0.02 -0.02 0.09 -0.09 0.09 24 1 0.00 -0.27 0.01 -0.01 -0.23 0.00 0.01 0.05 0.00 25 1 -0.24 -0.05 0.06 -0.21 -0.04 0.05 0.05 0.01 -0.01 26 1 -0.02 0.03 0.01 0.00 0.01 0.00 -0.02 0.01 0.02 27 1 -0.09 0.19 0.20 0.19 0.15 0.24 -0.28 -0.02 -0.12 28 1 0.11 -0.13 -0.21 0.01 -0.19 0.18 0.07 0.11 -0.34 29 1 0.28 0.27 -0.09 -0.02 0.18 -0.10 0.21 -0.01 0.04 30 1 -0.16 -0.13 -0.09 -0.10 -0.09 -0.14 -0.14 -0.05 0.22 31 1 0.05 0.12 -0.05 -0.08 0.10 -0.05 0.35 -0.05 0.05 32 1 0.09 -0.20 -0.06 0.03 -0.10 0.03 0.12 -0.20 -0.22 33 1 0.04 0.09 -0.06 0.04 0.06 -0.04 -0.03 -0.04 0.02 34 1 0.01 0.08 0.09 0.03 0.05 0.06 0.00 -0.05 -0.05 35 1 0.01 0.03 -0.02 0.10 0.18 -0.11 -0.04 -0.08 0.05 36 1 0.03 0.01 0.02 0.15 0.09 0.17 -0.06 -0.04 -0.07 37 1 0.10 -0.10 0.15 -0.05 0.05 -0.08 -0.04 0.03 -0.06 38 1 0.20 0.04 -0.06 -0.11 -0.02 0.03 -0.07 -0.02 0.02 39 1 0.07 -0.13 -0.10 -0.04 0.06 0.05 -0.02 0.05 0.04 40 1 -0.03 0.05 -0.15 0.02 -0.02 0.06 0.02 -0.02 0.05 41 1 0.06 -0.21 0.19 -0.04 0.16 -0.14 -0.02 0.12 -0.13 42 1 -0.19 -0.21 -0.08 0.15 0.16 0.06 0.10 0.15 0.07 43 1 -0.08 0.00 -0.11 0.01 -0.15 0.18 -0.18 -0.19 -0.02 44 1 -0.01 -0.03 0.11 -0.21 0.20 -0.18 -0.29 0.20 -0.02 45 1 0.03 -0.13 -0.09 0.02 0.36 0.16 0.12 0.19 -0.01 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 -0.01 -0.04 -0.04 -0.03 0.01 0.01 0.01 51 1 0.00 0.00 0.00 0.03 -0.04 -0.02 -0.01 0.01 0.01 52 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 53 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1517.0637 1526.3030 1532.6507 Red. masses -- 1.0879 1.0810 1.0560 Frc consts -- 1.4751 1.4837 1.4615 IR Inten -- 6.2866 29.8429 7.6654 Dip. str. -- 16.5317 78.0025 19.9525 Rot. str. -- -9.7577 -5.7173 4.3742 E-M angle -- 126.8192 94.0007 83.9842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.02 -0.06 0.00 0.00 0.01 2 6 -0.01 -0.01 0.00 0.02 0.03 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 6 6 0.01 0.00 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 7 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.02 -0.02 -0.05 0.00 -0.02 0.03 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.03 16 1 0.01 0.01 0.00 0.01 0.02 0.00 0.04 0.05 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 -0.02 0.03 0.08 -0.16 0.11 0.45 0.02 -0.02 -0.05 23 1 0.04 -0.04 0.04 0.28 -0.27 0.29 -0.03 0.03 -0.03 24 1 -0.01 0.16 -0.08 -0.01 -0.34 0.02 0.00 0.05 -0.01 25 1 0.15 0.04 -0.05 -0.31 -0.06 0.08 0.05 0.01 -0.01 26 1 0.00 0.00 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 27 1 -0.11 -0.06 -0.10 0.16 -0.10 -0.06 -0.09 0.01 -0.02 28 1 0.00 0.09 -0.11 -0.04 -0.03 0.18 0.02 0.04 -0.10 29 1 0.03 -0.07 0.04 -0.15 -0.13 0.04 0.07 0.02 0.00 30 1 0.02 0.03 0.08 0.10 0.11 0.20 -0.21 -0.13 0.07 31 1 0.08 -0.04 0.02 0.14 -0.13 0.07 0.17 0.02 0.01 32 1 0.00 0.02 -0.05 -0.03 0.11 -0.09 0.11 -0.25 -0.09 33 1 -0.01 -0.01 0.01 -0.06 -0.06 0.04 -0.06 -0.10 0.06 34 1 -0.01 -0.01 -0.02 -0.02 -0.06 -0.07 -0.04 -0.09 -0.11 35 1 0.25 0.46 -0.29 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.42 0.23 0.44 0.02 -0.01 0.00 0.00 0.00 0.00 37 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 38 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 41 1 0.01 -0.03 0.02 0.00 -0.02 0.02 -0.02 -0.03 0.06 42 1 -0.03 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.07 -0.06 43 1 -0.02 0.03 -0.07 0.08 0.04 0.06 0.43 0.17 0.39 44 1 0.04 -0.04 0.06 0.08 -0.05 -0.02 0.32 -0.14 -0.21 45 1 0.01 -0.10 -0.05 -0.06 -0.01 0.04 -0.28 0.14 0.30 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.10 -0.09 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.07 -0.09 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1538.4186 1729.8402 1741.5036 Red. masses -- 1.0571 8.8585 9.0099 Frc consts -- 1.4740 15.6179 16.0997 IR Inten -- 4.5040 84.7379 88.8669 Dip. str. -- 11.6797 195.4245 203.5744 Rot. str. -- -17.5309 -45.6997 56.0306 E-M angle -- 137.6368 98.5366 79.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.03 0.04 -0.02 0.02 -0.04 3 6 0.00 0.01 0.00 0.01 0.00 0.01 0.00 -0.02 -0.01 4 6 0.01 0.00 0.00 -0.28 0.10 -0.29 0.28 -0.10 0.31 5 6 -0.03 -0.02 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.02 6 6 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 7 6 -0.02 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 8 6 0.01 0.01 0.00 0.00 0.02 -0.02 0.01 0.02 -0.02 9 6 0.01 0.00 0.00 0.30 -0.09 0.25 -0.31 0.10 -0.26 10 1 -0.04 0.00 -0.02 -0.37 -0.07 0.00 0.37 0.06 -0.01 11 6 0.00 0.00 0.00 -0.22 -0.22 0.37 -0.22 -0.21 0.37 12 6 0.00 0.00 0.00 0.02 0.01 -0.03 0.01 0.01 -0.03 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 -0.05 0.01 -0.02 0.05 -0.01 0.02 15 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.04 0.03 0.00 0.04 0.06 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 21 8 0.00 0.00 0.00 0.15 0.14 -0.25 0.15 0.14 -0.24 22 1 0.07 -0.05 -0.20 0.04 0.00 -0.06 0.02 0.01 -0.05 23 1 -0.11 0.13 -0.12 -0.06 0.05 -0.05 -0.04 0.03 -0.04 24 1 0.00 0.01 0.01 -0.02 0.13 -0.16 0.03 0.01 0.15 25 1 0.01 0.00 0.00 0.04 0.00 0.06 0.05 0.03 -0.09 26 1 -0.01 0.01 0.03 0.00 0.04 0.00 -0.03 0.06 0.01 27 1 0.08 0.23 0.29 -0.01 0.01 0.00 0.00 0.00 0.01 28 1 0.05 -0.20 0.06 0.00 0.01 0.00 0.00 -0.01 -0.01 29 1 0.07 0.30 -0.14 -0.02 0.01 -0.01 0.02 0.01 0.00 30 1 0.20 0.22 0.43 0.00 0.01 0.00 0.01 0.00 0.00 31 1 0.27 -0.31 0.17 0.01 0.00 -0.01 -0.01 -0.01 0.01 32 1 -0.06 0.23 -0.18 0.00 -0.03 0.04 0.00 0.04 -0.04 33 1 -0.05 -0.10 0.06 -0.07 -0.02 0.01 -0.10 -0.01 0.02 34 1 -0.02 -0.10 -0.10 0.19 -0.01 0.04 0.17 -0.01 0.03 35 1 0.00 0.00 0.00 -0.14 0.07 0.01 0.16 -0.02 -0.03 36 1 0.02 0.00 0.00 0.17 0.00 0.05 -0.16 0.04 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 39 1 0.00 0.00 0.00 0.05 -0.03 -0.03 0.05 -0.02 -0.02 40 1 0.00 0.00 0.00 0.00 0.02 -0.05 0.01 0.02 -0.04 41 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 0.01 42 1 -0.01 0.00 0.00 0.02 -0.04 -0.04 0.03 -0.05 -0.04 43 1 0.00 0.02 -0.02 -0.01 -0.02 0.01 -0.01 0.00 0.00 44 1 0.03 -0.02 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 45 1 0.00 -0.04 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.02 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 52 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3015.6532 3027.0576 3032.8222 Red. masses -- 1.0696 1.0617 1.0834 Frc consts -- 5.7310 5.7316 5.8712 IR Inten -- 27.4478 30.1906 30.3127 Dip. str. -- 36.3106 39.7886 39.8735 Rot. str. -- 7.0018 -3.8646 27.2524 E-M angle -- 86.5254 92.7767 49.2571 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 0.00 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 1 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 0.01 0.00 -0.01 0.01 -0.03 0.03 -0.07 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 16 1 -0.04 0.06 -0.11 -0.05 0.07 -0.14 0.31 -0.41 0.81 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.03 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 0.01 0.06 -0.02 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 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 0.00 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 -0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.01 0.01 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 0.01 0.01 0.00 0.01 -0.05 -0.03 -0.11 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 37 1 0.21 0.07 -0.15 0.02 0.01 -0.01 0.04 0.01 -0.03 38 1 0.26 -0.48 0.77 0.02 -0.03 0.05 0.04 -0.07 0.11 39 1 -0.01 0.02 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 40 1 -0.04 0.06 0.02 -0.10 0.17 0.06 -0.03 0.05 0.02 41 1 0.03 0.03 0.03 -0.38 -0.34 -0.33 -0.06 -0.06 -0.05 42 1 -0.03 0.05 -0.07 0.25 -0.39 0.57 0.03 -0.05 0.07 43 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.02 -0.01 44 1 0.00 0.00 0.00 0.03 0.05 0.02 0.03 0.04 0.02 45 1 0.01 0.00 0.01 -0.04 0.02 -0.04 -0.07 0.03 -0.07 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 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 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3040.8261 3042.2057 3046.2716 Red. masses -- 1.0656 1.0481 1.0760 Frc consts -- 5.8052 5.7151 5.8831 IR Inten -- 16.9138 48.7077 21.8342 Dip. str. -- 22.1900 63.8728 28.5941 Rot. str. -- -11.9621 23.7408 -20.8872 E-M angle -- 116.8400 68.9265 120.9204 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 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 -0.02 -0.03 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 -0.02 0.01 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.07 -0.06 0.03 -0.04 0.04 -0.02 -0.09 0.07 -0.04 23 1 -0.01 0.01 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 24 1 0.17 -0.03 -0.04 -0.09 0.02 0.02 0.02 0.00 0.00 25 1 -0.21 0.83 0.03 0.11 -0.44 -0.02 -0.01 0.04 0.00 26 1 -0.07 -0.02 -0.03 -0.11 -0.04 -0.04 0.73 0.25 0.31 27 1 -0.05 -0.12 0.11 -0.08 -0.20 0.18 0.00 -0.01 0.01 28 1 0.29 0.13 0.09 0.51 0.23 0.17 -0.01 -0.01 0.00 29 1 0.03 -0.11 -0.24 0.05 -0.20 -0.44 0.00 0.00 -0.01 30 1 0.03 -0.03 0.00 0.06 -0.08 0.01 0.07 -0.09 0.01 31 1 0.00 0.04 0.08 -0.01 0.11 0.19 -0.01 0.13 0.23 32 1 -0.08 -0.03 -0.02 -0.21 -0.07 -0.05 -0.26 -0.09 -0.06 33 1 0.00 0.01 0.03 0.00 0.02 0.04 -0.03 -0.14 -0.30 34 1 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.03 -0.06 0.08 35 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 36 1 0.00 -0.01 0.01 0.00 0.01 -0.01 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 0.00 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 -0.01 0.00 0.01 -0.01 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 45 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 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 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3049.9329 3051.4836 3054.6834 Red. masses -- 1.0470 1.0656 1.0475 Frc consts -- 5.7381 5.8459 5.7589 IR Inten -- 89.2988 49.7331 66.7348 Dip. str. -- 116.8054 65.0193 87.1553 Rot. str. -- -38.5738 0.5758 40.5779 E-M angle -- 108.9269 89.1782 35.4268 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 -0.02 -0.01 -0.01 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 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.05 0.02 16 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.04 -0.08 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.05 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 0.25 0.08 0.11 0.03 0.01 0.01 -0.04 -0.01 -0.02 27 1 -0.04 -0.10 0.09 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.24 0.11 0.08 0.00 0.00 0.00 0.01 0.01 0.00 29 1 0.02 -0.09 -0.20 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 -0.16 0.20 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 31 1 0.02 -0.28 -0.49 0.00 0.00 0.00 0.00 -0.02 -0.04 32 1 0.52 0.18 0.13 0.00 0.00 0.00 0.03 0.01 0.01 33 1 -0.02 -0.10 -0.20 0.00 0.00 0.00 -0.01 -0.03 -0.06 34 1 -0.03 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.03 0.03 35 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.04 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 37 1 0.00 0.00 0.00 0.05 0.01 -0.03 0.02 0.00 -0.01 38 1 0.00 0.00 0.00 -0.03 0.05 -0.08 -0.01 0.02 -0.03 39 1 0.00 0.01 -0.01 0.12 -0.19 0.30 0.04 -0.07 0.10 40 1 0.01 -0.02 -0.01 -0.40 0.68 0.23 -0.13 0.21 0.07 41 1 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.06 0.05 0.05 42 1 0.01 -0.01 0.01 -0.07 0.13 -0.18 -0.05 0.07 -0.10 43 1 -0.01 0.01 0.01 -0.05 0.05 0.03 0.15 -0.15 -0.10 44 1 -0.02 -0.02 -0.01 -0.11 -0.17 -0.08 0.34 0.51 0.23 45 1 0.03 -0.01 0.03 0.14 -0.07 0.15 -0.40 0.19 -0.42 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 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 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 53 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 133 134 135 A A A Frequencies -- 3062.1735 3063.4993 3066.8071 Red. masses -- 1.0570 1.0725 1.1016 Frc consts -- 5.8394 5.9305 6.1046 IR Inten -- 33.7695 38.6058 59.3581 Dip. str. -- 43.9949 50.2738 77.2148 Rot. str. -- -27.4976 -22.3426 -23.2981 E-M angle -- 108.9815 103.7284 96.0348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 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 -0.03 -0.01 -0.01 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 0.00 8 6 0.00 0.00 0.00 -0.01 -0.04 -0.05 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 -0.01 -0.07 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.10 0.08 -0.05 -0.02 0.01 -0.01 23 1 0.00 0.00 0.00 0.04 -0.03 -0.05 0.01 0.00 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.00 0.33 0.11 0.14 0.05 0.02 0.02 27 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00 0.00 -0.01 32 1 0.00 0.00 0.00 0.06 0.02 0.02 0.01 0.00 0.00 33 1 0.00 0.01 0.02 0.09 0.37 0.76 0.02 0.06 0.13 34 1 0.00 0.01 -0.01 0.08 0.14 -0.18 0.01 0.03 -0.03 35 1 0.00 0.00 0.00 0.02 0.01 0.04 0.01 0.01 0.02 36 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 37 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 39 1 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.02 -0.04 40 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.10 0.17 0.06 41 1 0.00 0.00 0.00 -0.07 -0.06 -0.06 0.47 0.45 0.40 42 1 0.00 -0.01 0.01 -0.04 0.06 -0.08 0.18 -0.32 0.44 43 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.01 44 1 0.00 -0.01 0.00 0.03 0.05 0.02 -0.03 -0.05 -0.02 45 1 0.00 0.00 0.00 -0.04 0.02 -0.04 -0.01 0.01 -0.01 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.04 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.11 -0.07 -0.04 -0.01 0.00 0.00 -0.02 0.01 0.01 51 1 -0.20 -0.09 -0.06 0.01 0.00 0.00 0.02 0.01 0.01 52 1 0.57 -0.32 -0.21 -0.01 0.01 0.00 0.00 0.00 0.00 53 1 -0.10 0.58 -0.34 0.00 -0.01 0.01 0.00 -0.01 0.00 136 137 138 A A A Frequencies -- 3069.1541 3070.7846 3086.5522 Red. masses -- 1.0647 1.0581 1.0687 Frc consts -- 5.9092 5.8788 5.9989 IR Inten -- 40.9533 33.6147 94.9216 Dip. str. -- 53.2326 43.6704 122.6871 Rot. str. -- -31.7300 2.5222 43.8634 E-M angle -- 116.2603 88.8790 55.7797 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 -0.04 0.03 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 -0.01 0.00 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 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.04 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.05 0.09 0.01 -0.01 0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.64 -0.54 0.31 23 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.20 0.14 0.26 24 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 0.01 0.01 25 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 -0.10 -0.01 26 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.17 0.06 0.07 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.03 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.02 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 31 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 33 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.01 0.04 0.08 34 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 35 1 0.36 0.22 0.77 0.04 0.02 0.08 -0.01 -0.01 -0.02 36 1 0.10 0.29 -0.30 0.02 0.05 -0.05 0.00 -0.01 0.01 37 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 41 1 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 43 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 45 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 -0.01 0.00 0.00 0.05 0.03 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 50 1 -0.06 0.05 0.02 0.53 -0.38 -0.20 0.00 0.00 0.00 51 1 0.07 0.03 0.02 -0.58 -0.26 -0.19 0.00 0.00 0.00 52 1 0.02 -0.01 -0.01 -0.20 0.11 0.08 0.00 0.00 0.00 53 1 0.00 0.01 -0.01 0.02 -0.10 0.06 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3098.7632 3102.7426 3108.2637 Red. masses -- 1.0945 1.1023 1.1016 Frc consts -- 6.1921 6.2521 6.2708 IR Inten -- 36.0629 1.3911 66.9078 Dip. str. -- 46.4280 1.7886 85.8749 Rot. str. -- 0.5895 16.7515 -18.5513 E-M angle -- 89.7648 42.6176 92.3474 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 0.02 0.03 0.04 -0.03 -0.04 -0.05 7 6 0.00 0.00 0.00 -0.04 -0.04 -0.05 -0.03 -0.03 -0.04 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 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.06 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 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 0.00 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 -0.01 0.00 0.00 0.01 0.01 0.01 27 1 0.00 0.00 0.00 -0.01 -0.02 0.04 0.01 0.02 -0.04 28 1 0.00 0.00 0.00 -0.34 -0.15 -0.10 0.45 0.19 0.14 29 1 0.00 0.00 0.00 0.06 -0.19 -0.42 -0.08 0.25 0.54 30 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 31 1 0.00 0.00 0.00 -0.03 0.27 0.49 -0.02 0.21 0.37 32 1 0.00 0.00 0.00 0.52 0.17 0.11 0.39 0.13 0.08 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 35 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 37 1 0.79 0.22 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.08 0.12 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.04 -0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.07 -0.12 -0.05 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 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.02 45 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.02 -0.04 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 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 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3110.1242 3116.1380 3117.5263 Red. masses -- 1.1018 1.1082 1.0971 Frc consts -- 6.2791 6.3403 6.2823 IR Inten -- 47.9345 3.5300 30.7242 Dip. str. -- 61.4862 4.5193 39.3168 Rot. str. -- -20.2535 -6.5805 13.1955 E-M angle -- 94.7276 102.9509 84.3317 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.07 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 -0.05 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.03 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 0.00 -0.01 36 1 0.01 0.02 -0.02 -0.01 -0.03 0.03 0.01 0.02 -0.02 37 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 -0.04 0.07 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.09 39 1 -0.02 0.03 -0.06 -0.01 0.02 -0.04 0.27 -0.44 0.74 40 1 -0.01 0.02 0.01 -0.01 0.01 0.01 0.16 -0.27 -0.11 41 1 0.02 0.02 0.02 0.00 0.00 0.00 0.04 0.04 0.03 42 1 0.01 -0.02 0.03 0.00 0.00 -0.01 0.04 -0.07 0.10 43 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.33 0.53 0.23 0.00 0.00 0.00 0.02 0.03 0.01 45 1 0.46 -0.25 0.49 0.00 0.00 0.00 0.03 -0.02 0.04 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.05 0.07 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.20 0.16 0.08 -0.01 0.01 0.01 51 1 0.00 0.00 0.00 -0.33 -0.16 -0.11 -0.02 -0.01 -0.01 52 1 0.00 0.00 0.00 0.48 -0.26 -0.18 0.03 -0.01 -0.01 53 1 0.00 0.00 0.00 0.08 -0.56 0.34 0.00 -0.02 0.01 145 146 147 A A A Frequencies -- 3125.8142 3132.3226 3145.3579 Red. masses -- 1.0981 1.1092 1.0954 Frc consts -- 6.3218 6.4121 6.3853 IR Inten -- 3.9736 25.2559 18.6178 Dip. str. -- 5.0714 32.1664 23.6138 Rot. str. -- -3.0651 32.8127 6.5580 E-M angle -- 120.0747 80.3195 87.6085 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 0.04 -0.03 -0.04 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 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 0.00 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 0.02 0.03 -0.03 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.08 0.14 -0.01 -0.02 0.03 -0.01 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.04 0.08 0.00 -0.01 0.01 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.03 -0.05 0.00 0.01 -0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.10 -0.07 23 1 0.03 -0.02 -0.04 0.01 -0.01 -0.01 -0.34 0.22 0.48 24 1 -0.20 0.02 0.05 -0.05 0.00 0.01 0.48 -0.04 -0.12 25 1 -0.01 0.05 0.00 0.00 0.01 0.00 0.02 -0.08 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.36 0.32 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.04 -0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.12 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 31 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 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 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.05 35 1 -0.17 -0.11 -0.34 -0.03 -0.02 -0.06 -0.02 -0.01 -0.04 36 1 0.22 0.59 -0.57 0.04 0.10 -0.09 0.03 0.09 -0.09 37 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 0.00 0.00 0.08 -0.01 0.00 0.00 0.00 0.00 49 6 -0.01 0.01 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 50 1 0.06 -0.05 -0.02 -0.50 0.38 0.20 -0.01 0.01 0.00 51 1 0.08 0.04 0.03 -0.50 -0.24 -0.17 -0.01 0.00 0.00 52 1 0.08 -0.04 -0.03 -0.29 0.16 0.11 0.00 0.00 0.00 53 1 0.01 -0.07 0.04 -0.03 0.24 -0.15 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3147.4409 3149.8570 3156.0778 Red. masses -- 1.0958 1.0935 1.0964 Frc consts -- 6.3957 6.3921 6.4346 IR Inten -- 25.5093 28.9811 9.8305 Dip. str. -- 32.3332 36.7055 12.4261 Rot. str. -- -20.7800 -17.2772 -2.6036 E-M angle -- 96.8790 99.6273 93.4501 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.03 0.03 2 6 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.06 0.02 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 0.00 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 -0.03 -0.04 0.05 0.00 0.00 -0.01 0.01 0.01 -0.01 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 0.04 -0.07 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.02 0.04 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 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.10 0.09 -0.05 0.00 0.00 0.00 0.20 -0.17 0.11 23 1 -0.14 0.09 0.19 0.00 0.00 0.00 0.34 -0.23 -0.49 24 1 0.45 -0.04 -0.11 0.06 -0.01 -0.02 0.65 -0.05 -0.15 25 1 0.01 -0.06 0.00 0.00 -0.01 0.00 0.03 -0.14 0.00 26 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 27 1 0.20 0.55 -0.50 -0.02 -0.05 0.04 -0.04 -0.11 0.10 28 1 0.16 0.06 0.06 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 29 1 0.02 -0.10 -0.19 0.00 0.01 0.03 0.00 0.02 0.04 30 1 0.00 0.00 0.00 -0.13 0.16 -0.02 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.00 0.00 32 1 0.01 0.00 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 33 1 0.00 0.01 0.01 0.03 0.12 0.22 0.00 -0.01 -0.02 34 1 -0.01 -0.02 0.02 -0.30 -0.58 0.66 0.02 0.04 -0.04 35 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.03 36 1 0.03 0.08 -0.08 0.00 0.01 -0.01 0.03 0.08 -0.08 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 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 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.04 0.02 -0.04 0.00 0.00 0.00 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.01 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 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3170.9023 3171.5837 3211.7692 Red. masses -- 1.0882 1.0934 1.0908 Frc consts -- 6.4464 6.4798 6.6297 IR Inten -- 28.3688 40.4506 25.2748 Dip. str. -- 35.6916 50.8810 31.3943 Rot. str. -- 14.3962 5.0905 -1.2297 E-M angle -- 80.2687 88.6187 90.8981 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 0.01 -0.01 0.00 0.06 -0.06 0.00 0.01 -0.01 0.00 8 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 9 6 0.03 0.04 -0.07 0.00 -0.01 0.01 0.00 -0.01 0.01 10 1 -0.35 -0.43 0.77 0.05 0.06 -0.12 0.06 0.09 -0.14 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 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.05 0.06 0.03 16 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 24 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.02 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 1 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 -0.09 0.12 -0.02 -0.55 0.73 -0.10 -0.07 0.08 -0.01 31 1 0.00 0.02 0.04 0.01 0.08 0.16 0.00 0.01 0.02 32 1 -0.02 -0.01 0.00 -0.16 -0.07 -0.04 -0.01 -0.01 0.00 33 1 0.00 0.00 -0.01 -0.01 -0.02 -0.04 0.00 0.00 0.00 34 1 0.01 0.02 -0.02 0.07 0.13 -0.15 0.00 0.01 -0.01 35 1 0.04 0.02 0.08 -0.01 0.00 -0.01 0.00 0.00 -0.01 36 1 -0.04 -0.11 0.10 0.01 0.01 -0.01 0.00 0.01 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 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 1 0.09 -0.09 -0.06 -0.08 0.08 0.06 0.61 -0.60 -0.42 44 1 -0.02 -0.02 -0.01 0.02 0.03 0.01 -0.10 -0.12 -0.06 45 1 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.09 -0.04 0.11 46 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 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 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 16 and mass 31.97207 Atom 47 has atomic number 16 and mass 31.97207 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 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 -- 4315.43214******************** X 0.99995 -0.00525 -0.00848 Y 0.00500 0.99958 -0.02849 Z 0.00863 0.02845 0.99956 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02007 0.00855 0.00780 Rotational constants (GHZ): 0.41821 0.17823 0.16246 Zero-point vibrational energy 1228426.8 (Joules/Mol) 293.60106 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.27 89.64 132.09 145.90 195.87 (Kelvin) 232.51 253.46 262.86 283.17 293.01 333.46 344.69 375.33 383.94 398.65 415.18 417.20 422.73 440.84 459.83 492.47 511.46 529.29 547.20 553.21 572.58 599.23 610.15 644.23 667.01 677.66 707.49 735.55 749.08 763.94 810.40 831.61 858.92 925.34 935.61 976.86 982.51 992.09 1048.18 1080.70 1128.81 1157.71 1166.36 1217.65 1260.50 1270.29 1275.56 1282.50 1327.07 1328.34 1343.84 1348.03 1368.76 1387.89 1394.47 1401.83 1405.88 1427.77 1433.02 1461.54 1477.60 1486.04 1500.14 1517.52 1533.81 1553.82 1571.94 1591.31 1610.21 1626.88 1643.16 1664.91 1680.94 1689.46 1691.69 1716.70 1726.34 1759.03 1767.71 1799.56 1805.82 1818.11 1833.23 1842.30 1850.14 1884.85 1891.08 1904.94 1908.89 1918.21 1935.28 1953.97 1970.36 1973.68 1986.35 1995.47 2009.72 2024.21 2041.53 2057.74 2067.09 2125.78 2138.95 2141.40 2143.55 2149.13 2151.47 2156.70 2164.65 2168.98 2174.37 2179.02 2182.71 2196.01 2205.14 2213.44 2488.85 2505.63 4338.85 4355.26 4363.55 4375.07 4377.05 4382.90 4388.17 4390.40 4395.00 4405.78 4407.69 4412.45 4415.82 4418.17 4440.85 4458.42 4464.15 4472.09 4474.77 4483.42 4485.42 4497.34 4506.71 4525.46 4528.46 4531.94 4540.89 4562.22 4563.20 4621.01 Zero-point correction= 0.467883 (Hartree/Particle) Thermal correction to Energy= 0.489293 Thermal correction to Enthalpy= 0.490237 Thermal correction to Gibbs Free Energy= 0.421125 Sum of electronic and zero-point Energies= -1651.417440 Sum of electronic and thermal Energies= -1651.396030 Sum of electronic and thermal Enthalpies= -1651.395086 Sum of electronic and thermal Free Energies= -1651.464198 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.036 90.980 145.458 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.539 Vibrational 305.258 85.019 67.465 Vibration 1 0.595 1.978 4.864 Vibration 2 0.597 1.972 4.383 Vibration 3 0.602 1.955 3.621 Vibration 4 0.604 1.948 3.427 Vibration 5 0.614 1.917 2.857 Vibration 6 0.622 1.889 2.531 Vibration 7 0.628 1.872 2.369 Vibration 8 0.630 1.863 2.301 Vibration 9 0.636 1.844 2.163 Vibration 10 0.639 1.835 2.100 Vibration 11 0.653 1.792 1.865 Vibration 12 0.657 1.780 1.806 Vibration 13 0.669 1.744 1.656 Vibration 14 0.672 1.734 1.617 Vibration 15 0.678 1.716 1.552 Vibration 16 0.685 1.695 1.482 Vibration 17 0.686 1.692 1.474 Vibration 18 0.689 1.685 1.452 Vibration 19 0.697 1.662 1.382 Vibration 20 0.706 1.636 1.312 Vibration 21 0.721 1.591 1.201 Vibration 22 0.731 1.564 1.142 Vibration 23 0.740 1.538 1.089 Vibration 24 0.750 1.512 1.038 Vibration 25 0.753 1.503 1.021 Vibration 26 0.764 1.475 0.970 Vibration 27 0.780 1.434 0.904 Vibration 28 0.786 1.418 0.878 Vibration 29 0.807 1.366 0.803 Vibration 30 0.821 1.331 0.756 Vibration 31 0.828 1.314 0.735 Vibration 32 0.847 1.268 0.679 Vibration 33 0.866 1.225 0.631 Vibration 34 0.876 1.204 0.608 Vibration 35 0.886 1.182 0.585 Vibration 36 0.919 1.111 0.517 Vibration 37 0.935 1.079 0.489 Vibration 38 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.197848-193 -193.703669 -446.019180 Total V=0 0.321475D+22 21.507147 49.522035 Vib (Bot) 0.973949-209 -209.011464 -481.266681 Vib (Bot) 1 0.423335D+01 0.626684 1.442993 Vib (Bot) 2 0.331343D+01 0.520278 1.197984 Vib (Bot) 3 0.223880D+01 0.350016 0.805942 Vib (Bot) 4 0.202334D+01 0.306069 0.704749 Vib (Bot) 5 0.149515D+01 0.174684 0.402224 Vib (Bot) 6 0.125038D+01 0.097043 0.223450 Vib (Bot) 7 0.114163D+01 0.057527 0.132461 Vib (Bot) 8 0.109835D+01 0.040740 0.093807 Vib (Bot) 9 0.101433D+01 0.006178 0.014225 Vib (Bot) 10 0.977734D+00 -0.009779 -0.022517 Vib (Bot) 11 0.849141D+00 -0.071020 -0.163530 Vib (Bot) 12 0.818614D+00 -0.086921 -0.200143 Vib (Bot) 13 0.744247D+00 -0.128283 -0.295382 Vib (Bot) 14 0.725381D+00 -0.139434 -0.321059 Vib (Bot) 15 0.694970D+00 -0.158034 -0.363887 Vib (Bot) 16 0.663214D+00 -0.178347 -0.410658 Vib (Bot) 17 0.659509D+00 -0.180779 -0.416259 Vib (Bot) 18 0.649504D+00 -0.187418 -0.431546 Vib (Bot) 19 0.618422D+00 -0.208715 -0.480585 Vib (Bot) 20 0.588319D+00 -0.230387 -0.530486 Vib (Bot) 21 0.541697D+00 -0.266244 -0.613049 Vib (Bot) 22 0.517151D+00 -0.286383 -0.659421 Vib (Bot) 23 0.495612D+00 -0.304858 -0.701961 Vib (Bot) 24 0.475295D+00 -0.323037 -0.743820 Vib (Bot) 25 0.468753D+00 -0.329056 -0.757680 Vib (Bot) 26 0.448542D+00 -0.348197 -0.801753 Vib (Bot) 27 0.422726D+00 -0.373941 -0.861031 Vib (Bot) 28 0.412755D+00 -0.384308 -0.884902 Vib (Bot) 29 0.383680D+00 -0.416031 -0.957947 Vib (Bot) 30 0.365797D+00 -0.436760 -1.005676 Vib (Bot) 31 0.357821D+00 -0.446334 -1.027723 Vib (Bot) 32 0.336681D+00 -0.472782 -1.088620 Vib (Bot) 33 0.318266D+00 -0.497209 -1.144867 Vib (Bot) 34 0.309852D+00 -0.508845 -1.171659 Vib (Bot) 35 0.300936D+00 -0.521526 -1.200859 Vib (Bot) 36 0.275057D+00 -0.560577 -1.290777 Vib (Bot) 37 0.264166D+00 -0.578124 -1.331179 Vib (Bot) 38 0.250904D+00 -0.600493 -1.382686 Vib (V=0) 0.158253D+07 6.199352 14.274535 Vib (V=0) 1 0.476277D+01 0.677860 1.560830 Vib (V=0) 2 0.385094D+01 0.585567 1.348318 Vib (V=0) 3 0.279396D+01 0.446220 1.027459 Vib (V=0) 4 0.258420D+01 0.412327 0.949417 Vib (V=0) 5 0.207653D+01 0.317339 0.730701 Vib (V=0) 6 0.184665D+01 0.266384 0.613371 Vib (V=0) 7 0.174633D+01 0.242125 0.557514 Vib (V=0) 8 0.170680D+01 0.232183 0.534621 Vib (V=0) 9 0.163087D+01 0.212418 0.489111 Vib (V=0) 10 0.159816D+01 0.203621 0.468856 Vib (V=0) 11 0.148541D+01 0.171847 0.395693 Vib (V=0) 12 0.145923D+01 0.164125 0.377911 Vib (V=0) 13 0.139661D+01 0.145074 0.334046 Vib (V=0) 14 0.138101D+01 0.140197 0.322815 Vib (V=0) 15 0.135614D+01 0.132306 0.304646 Vib (V=0) 16 0.133057D+01 0.124039 0.285610 Vib (V=0) 17 0.132762D+01 0.123073 0.283387 Vib (V=0) 18 0.131967D+01 0.120465 0.277380 Vib (V=0) 19 0.129526D+01 0.112358 0.258715 Vib (V=0) 20 0.127209D+01 0.104517 0.240659 Vib (V=0) 21 0.123718D+01 0.092433 0.212835 Vib (V=0) 22 0.121934D+01 0.086124 0.198307 Vib (V=0) 23 0.120401D+01 0.080630 0.185659 Vib (V=0) 24 0.118986D+01 0.075495 0.173835 Vib (V=0) 25 0.118537D+01 0.073853 0.170053 Vib (V=0) 26 0.117171D+01 0.068819 0.158462 Vib (V=0) 27 0.115475D+01 0.062488 0.143884 Vib (V=0) 28 0.114836D+01 0.060077 0.138332 Vib (V=0) 29 0.113025D+01 0.053173 0.122435 Vib (V=0) 30 0.111952D+01 0.049033 0.112902 Vib (V=0) 31 0.111485D+01 0.047215 0.108716 Vib (V=0) 32 0.110279D+01 0.042492 0.097842 Vib (V=0) 33 0.109270D+01 0.038501 0.088652 Vib (V=0) 34 0.108822D+01 0.036719 0.084548 Vib (V=0) 35 0.108358D+01 0.034860 0.080268 Vib (V=0) 36 0.107066D+01 0.029653 0.068278 Vib (V=0) 37 0.106549D+01 0.027551 0.063439 Vib (V=0) 38 0.105942D+01 0.025069 0.057723 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.788704D+07 6.896914 15.880732 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004746 -0.000007384 0.000000489 2 6 -0.000006176 0.000011202 0.000010490 3 6 -0.000006370 -0.000000636 0.000001655 4 6 0.000009975 -0.000003781 0.000010185 5 6 0.000002561 0.000000113 0.000000040 6 6 0.000003616 -0.000008248 0.000007924 7 6 0.000008096 -0.000004367 0.000008690 8 6 0.000015250 0.000003290 0.000000879 9 6 0.000006579 -0.000005899 0.000005096 10 1 0.000006102 -0.000005256 0.000000307 11 6 -0.000037388 -0.000014752 -0.000010522 12 6 0.000007568 -0.000005614 -0.000008789 13 6 -0.000002792 0.000001787 0.000005048 14 6 0.000001925 0.000007689 0.000000654 15 6 0.000006922 0.000004860 -0.000003086 16 1 0.000008166 0.000001428 -0.000004429 17 6 0.000014732 -0.000070663 0.000026228 18 6 -0.000002690 0.000021567 -0.000018140 19 6 -0.000003304 0.000003147 -0.000011222 20 6 0.000001353 0.000007251 -0.000005060 21 8 -0.000000586 0.000011528 0.000007994 22 1 -0.000001642 -0.000003285 0.000010036 23 1 -0.000008602 -0.000003105 0.000005235 24 1 -0.000004012 0.000000490 0.000002660 25 1 -0.000001084 -0.000004589 0.000005651 26 1 -0.000001036 -0.000000175 0.000004469 27 1 0.000002339 -0.000007526 0.000015538 28 1 0.000004284 -0.000005567 0.000010053 29 1 0.000007225 -0.000007192 0.000012331 30 1 0.000005366 -0.000001991 0.000002491 31 1 0.000009785 -0.000004919 0.000006771 32 1 0.000007923 -0.000004072 0.000002691 33 1 -0.000005223 0.000002555 -0.000000176 34 1 0.000003078 0.000001825 -0.000009059 35 1 0.000003449 0.000001083 -0.000000706 36 1 -0.000003147 -0.000001078 0.000006606 37 1 -0.000003929 0.000004587 -0.000009392 38 1 -0.000004600 0.000001006 -0.000010864 39 1 -0.000004156 0.000002681 -0.000000964 40 1 -0.000004336 0.000005411 -0.000012254 41 1 -0.000004926 0.000003651 -0.000008218 42 1 0.000003528 0.000005092 -0.000011748 43 1 0.000010190 -0.000000349 -0.000007908 44 1 0.000003188 0.000005725 -0.000006911 45 1 0.000009746 0.000004796 -0.000009066 46 16 -0.000002122 0.000034416 -0.000011936 47 16 -0.000021153 0.000020849 -0.000021906 48 6 0.000003721 -0.000003817 0.000005905 49 6 -0.000012028 0.000002905 -0.000002529 50 1 -0.000001697 0.000000000 0.000002953 51 1 -0.000002479 0.000000674 -0.000000279 52 1 -0.000007756 0.000003978 0.000000869 53 1 -0.000008689 -0.000001323 0.000005229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070663 RMS 0.000010183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031041 RMS 0.000003846 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 --- 0.00210 0.00295 0.00340 0.00363 0.00409 Eigenvalues --- 0.00556 0.00666 0.00718 0.00770 0.00796 Eigenvalues --- 0.01104 0.01161 0.01732 0.01911 0.02076 Eigenvalues --- 0.02266 0.02526 0.02768 0.03154 0.03504 Eigenvalues --- 0.03585 0.03831 0.03877 0.03911 0.03942 Eigenvalues --- 0.03971 0.04037 0.04049 0.04067 0.04204 Eigenvalues --- 0.04272 0.04313 0.04341 0.04471 0.04534 Eigenvalues --- 0.04593 0.04608 0.04671 0.04752 0.04829 Eigenvalues --- 0.04904 0.04908 0.04986 0.05194 0.05307 Eigenvalues --- 0.05399 0.05538 0.05627 0.05827 0.06113 Eigenvalues --- 0.06289 0.06800 0.06927 0.07019 0.07240 Eigenvalues --- 0.07346 0.07532 0.07614 0.07808 0.07835 Eigenvalues --- 0.08063 0.08202 0.08428 0.08864 0.08996 Eigenvalues --- 0.09009 0.09167 0.09347 0.09520 0.09841 Eigenvalues --- 0.10197 0.10383 0.10458 0.10744 0.11141 Eigenvalues --- 0.11969 0.12115 0.12388 0.12596 0.12974 Eigenvalues --- 0.14056 0.14508 0.14618 0.14921 0.14946 Eigenvalues --- 0.15320 0.15516 0.16102 0.16607 0.16651 Eigenvalues --- 0.16932 0.17497 0.17632 0.18432 0.18692 Eigenvalues --- 0.18993 0.19926 0.20812 0.21293 0.21923 Eigenvalues --- 0.22243 0.22527 0.23348 0.23704 0.24129 Eigenvalues --- 0.24767 0.24952 0.25139 0.26449 0.26537 Eigenvalues --- 0.27090 0.27477 0.27735 0.28705 0.28775 Eigenvalues --- 0.29129 0.30344 0.30965 0.31902 0.32479 Eigenvalues --- 0.32692 0.32781 0.32903 0.33020 0.33121 Eigenvalues --- 0.33397 0.33410 0.33447 0.33553 0.33607 Eigenvalues --- 0.33619 0.33700 0.33754 0.33856 0.33896 Eigenvalues --- 0.33995 0.34072 0.34115 0.34127 0.34314 Eigenvalues --- 0.34393 0.34473 0.34777 0.34899 0.35216 Eigenvalues --- 0.35276 0.35766 0.35809 0.36318 0.37661 Eigenvalues --- 0.45834 0.59126 0.80342 Angle between quadratic step and forces= 67.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022766 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94823 -0.00001 0.00000 -0.00005 -0.00005 2.94818 R2 2.92653 0.00000 0.00000 0.00000 0.00000 2.92652 R3 2.06500 0.00000 0.00000 0.00000 0.00000 2.06499 R4 2.05868 0.00000 0.00000 0.00000 0.00000 2.05868 R5 2.87804 0.00001 0.00000 0.00004 0.00004 2.87808 R6 2.05814 0.00000 0.00000 0.00001 0.00001 2.05814 R7 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 R8 2.97082 0.00001 0.00000 0.00001 0.00001 2.97084 R9 2.96471 0.00001 0.00000 0.00002 0.00002 2.96472 R10 2.07242 0.00000 0.00000 0.00000 0.00000 2.07243 R11 2.88301 0.00000 0.00000 -0.00001 -0.00001 2.88300 R12 2.53319 0.00000 0.00000 0.00001 0.00001 2.53320 R13 2.92847 0.00000 0.00000 -0.00001 -0.00001 2.92847 R14 2.89532 0.00001 0.00000 0.00002 0.00002 2.89534 R15 2.06182 0.00000 0.00000 -0.00001 -0.00001 2.06181 R16 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R17 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R18 2.05729 0.00000 0.00000 -0.00001 -0.00001 2.05729 R19 2.06974 0.00000 0.00000 0.00001 0.00001 2.06974 R20 2.06980 0.00000 0.00000 0.00000 0.00000 2.06979 R21 2.91298 0.00000 0.00000 0.00003 0.00003 2.91301 R22 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R23 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R24 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R25 2.83572 0.00000 0.00000 -0.00002 -0.00002 2.83570 R26 2.91830 0.00001 0.00000 0.00006 0.00006 2.91837 R27 2.31738 -0.00001 0.00000 -0.00001 -0.00001 2.31736 R28 3.00259 0.00000 0.00000 -0.00001 -0.00001 3.00258 R29 2.91736 0.00000 0.00000 0.00000 0.00000 2.91737 R30 2.96621 0.00000 0.00000 0.00000 0.00000 2.96621 R31 2.98638 0.00001 0.00000 -0.00001 -0.00001 2.98637 R32 2.07246 0.00000 0.00000 0.00001 0.00001 2.07248 R33 2.97435 0.00001 0.00000 0.00003 0.00003 2.97439 R34 2.06723 0.00000 0.00000 0.00000 0.00000 2.06724 R35 2.06073 0.00000 0.00000 -0.00001 -0.00001 2.06072 R36 2.05050 -0.00001 0.00000 -0.00001 -0.00001 2.05049 R37 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 R38 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R39 2.90995 0.00001 0.00000 0.00004 0.00004 2.90999 R40 3.57740 -0.00003 0.00000 -0.00040 -0.00040 3.57700 R41 3.55517 0.00003 0.00000 0.00037 0.00037 3.55555 R42 2.88678 0.00000 0.00000 -0.00002 -0.00002 2.88676 R43 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 R44 2.07821 0.00000 0.00000 0.00001 0.00001 2.07822 R45 2.87986 0.00000 0.00000 -0.00001 -0.00001 2.87985 R46 2.06541 -0.00001 0.00000 -0.00001 -0.00001 2.06540 R47 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R48 2.07311 0.00000 0.00000 -0.00001 -0.00001 2.07311 R49 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 R50 3.45765 -0.00001 0.00000 -0.00005 -0.00005 3.45760 R51 3.46590 0.00000 0.00000 0.00000 0.00000 3.46591 R52 2.87549 0.00000 0.00000 0.00001 0.00001 2.87550 R53 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R54 2.06772 0.00000 0.00000 0.00000 0.00000 2.06771 R55 2.06690 0.00000 0.00000 -0.00001 -0.00001 2.06689 R56 2.06874 0.00000 0.00000 -0.00001 -0.00001 2.06873 A1 1.81073 0.00000 0.00000 -0.00001 -0.00001 1.81072 A2 1.94726 0.00000 0.00000 0.00003 0.00003 1.94729 A3 1.94906 0.00000 0.00000 -0.00002 -0.00002 1.94905 A4 1.92155 0.00000 0.00000 -0.00001 -0.00001 1.92153 A5 1.95395 0.00000 0.00000 0.00001 0.00001 1.95396 A6 1.88189 0.00000 0.00000 0.00000 0.00000 1.88189 A7 1.81345 0.00000 0.00000 0.00002 0.00002 1.81347 A8 1.95373 0.00000 0.00000 -0.00004 -0.00004 1.95369 A9 1.94362 0.00000 0.00000 0.00002 0.00002 1.94365 A10 1.96496 0.00000 0.00000 0.00001 0.00001 1.96497 A11 1.91848 0.00000 0.00000 0.00002 0.00002 1.91850 A12 1.87076 0.00000 0.00000 -0.00003 -0.00003 1.87073 A13 1.78757 0.00000 0.00000 0.00001 0.00001 1.78757 A14 1.94887 0.00000 0.00000 -0.00004 -0.00004 1.94883 A15 1.95785 0.00000 0.00000 0.00001 0.00001 1.95785 A16 1.98667 0.00000 0.00000 0.00000 0.00000 1.98667 A17 1.92434 0.00000 0.00000 0.00002 0.00002 1.92436 A18 1.86083 0.00000 0.00000 0.00001 0.00001 1.86084 A19 1.86001 0.00000 0.00000 -0.00003 -0.00003 1.85998 A20 2.21855 0.00000 0.00000 0.00003 0.00003 2.21858 A21 2.16470 0.00000 0.00000 0.00002 0.00002 2.16472 A22 1.67345 0.00000 0.00000 0.00000 0.00000 1.67344 A23 1.92929 0.00000 0.00000 0.00003 0.00003 1.92932 A24 1.99696 0.00001 0.00000 0.00002 0.00002 1.99697 A25 1.96200 0.00000 0.00000 -0.00002 -0.00002 1.96198 A26 2.03923 0.00000 0.00000 0.00000 0.00000 2.03923 A27 1.86061 -0.00001 0.00000 -0.00002 -0.00002 1.86059 A28 1.98305 0.00000 0.00000 0.00001 0.00001 1.98307 A29 1.92556 0.00000 0.00000 0.00001 0.00001 1.92557 A30 1.91335 0.00000 0.00000 -0.00001 -0.00001 1.91333 A31 1.88168 0.00000 0.00000 0.00001 0.00001 1.88168 A32 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87433 A33 1.88258 0.00000 0.00000 0.00000 0.00000 1.88258 A34 1.98181 0.00000 0.00000 0.00001 0.00001 1.98181 A35 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A36 1.91612 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0.00001 1.90713 A93 1.87503 0.00000 0.00000 0.00000 0.00000 1.87504 A94 2.02605 0.00000 0.00000 0.00000 0.00000 2.02605 A95 1.89195 0.00000 0.00000 -0.00002 -0.00002 1.89192 A96 1.86587 0.00000 0.00000 0.00003 0.00003 1.86590 A97 1.93645 0.00000 0.00000 0.00000 0.00000 1.93646 A98 1.88498 0.00000 0.00000 -0.00001 -0.00001 1.88497 A99 1.84924 0.00000 0.00000 0.00000 0.00000 1.84924 A100 1.71833 0.00001 0.00000 0.00004 0.00004 1.71837 A101 1.69380 -0.00001 0.00000 -0.00002 -0.00002 1.69378 A102 1.86525 0.00000 0.00000 0.00000 0.00000 1.86525 A103 1.92797 0.00000 0.00000 0.00001 0.00001 1.92797 A104 1.87162 0.00000 0.00000 -0.00001 -0.00001 1.87162 A105 1.94162 0.00000 0.00000 -0.00001 -0.00001 1.94161 A106 1.95154 0.00000 0.00000 0.00000 0.00000 1.95154 A107 1.90444 0.00000 0.00000 0.00001 0.00001 1.90444 A108 1.88417 0.00000 0.00000 0.00002 0.00002 1.88418 A109 1.93232 0.00000 0.00000 -0.00002 -0.00002 1.93230 A110 1.86466 0.00000 0.00000 0.00002 0.00002 1.86468 A111 1.93399 0.00000 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-0.00013 2.80937 D110 0.75875 0.00000 0.00000 -0.00009 -0.00009 0.75865 D111 2.95124 0.00000 0.00000 -0.00011 -0.00011 2.95113 D112 -1.34540 0.00000 0.00000 -0.00010 -0.00010 -1.34551 D113 2.80618 0.00000 0.00000 -0.00007 -0.00007 2.80611 D114 -1.28451 0.00000 0.00000 -0.00008 -0.00008 -1.28459 D115 0.70203 0.00000 0.00000 -0.00008 -0.00008 0.70195 D116 -0.25679 0.00000 0.00000 -0.00041 -0.00041 -0.25720 D117 -2.41150 0.00000 0.00000 -0.00045 -0.00045 -2.41194 D118 1.87735 0.00000 0.00000 -0.00045 -0.00045 1.87690 D119 1.71785 0.00000 0.00000 -0.00035 -0.00035 1.71750 D120 -0.43686 0.00000 0.00000 -0.00039 -0.00039 -0.43725 D121 -2.43119 0.00000 0.00000 -0.00040 -0.00040 -2.43159 D122 -2.63942 0.00000 0.00000 -0.00031 -0.00031 -2.63973 D123 1.48905 0.00000 0.00000 -0.00035 -0.00035 1.48871 D124 -0.50528 0.00000 0.00000 -0.00035 -0.00035 -0.50563 D125 0.74261 0.00000 0.00000 -0.00020 -0.00020 0.74241 D126 2.77210 0.00000 0.00000 0.00001 0.00001 2.77211 D127 -1.44225 0.00001 0.00000 0.00006 0.00006 -1.44219 D128 3.12315 -0.00001 0.00000 -0.00032 -0.00032 3.12283 D129 -1.13055 0.00000 0.00000 -0.00011 -0.00011 -1.13066 D130 0.93829 0.00000 0.00000 -0.00006 -0.00006 0.93823 D131 -1.18352 0.00000 0.00000 -0.00026 -0.00026 -1.18378 D132 0.84597 0.00000 0.00000 -0.00005 -0.00005 0.84592 D133 2.91480 0.00000 0.00000 0.00000 0.00000 2.91480 D134 -0.95686 0.00000 0.00000 0.00014 0.00014 -0.95672 D135 -3.11950 0.00000 0.00000 0.00011 0.00011 -3.11939 D136 1.14133 0.00001 0.00000 0.00017 0.00017 1.14149 D137 -3.00053 0.00000 0.00000 -0.00012 -0.00012 -3.00065 D138 1.12001 0.00000 0.00000 -0.00016 -0.00016 1.11986 D139 -0.90235 0.00000 0.00000 -0.00009 -0.00009 -0.90244 D140 1.27502 0.00000 0.00000 -0.00011 -0.00011 1.27491 D141 -0.88762 0.00000 0.00000 -0.00014 -0.00014 -0.88776 D142 -2.90999 0.00000 0.00000 -0.00008 -0.00008 -2.91006 D143 1.99784 0.00000 0.00000 -0.00048 -0.00048 1.99736 D144 -2.19487 0.00000 0.00000 -0.00031 -0.00031 -2.19517 D145 -0.15510 0.00000 0.00000 -0.00044 -0.00044 -0.15553 D146 -2.34629 0.00000 0.00000 0.00030 0.00030 -2.34599 D147 1.73239 0.00000 0.00000 0.00046 0.00046 1.73285 D148 -0.26940 0.00000 0.00000 0.00044 0.00044 -0.26897 D149 1.07600 -0.00001 0.00000 -0.00009 -0.00009 1.07592 D150 -1.05662 0.00000 0.00000 -0.00007 -0.00007 -1.05669 D151 -3.11568 0.00000 0.00000 -0.00007 -0.00007 -3.11575 D152 -3.07074 0.00000 0.00000 -0.00005 -0.00005 -3.07079 D153 1.07982 0.00000 0.00000 -0.00003 -0.00003 1.07979 D154 -0.97925 0.00000 0.00000 -0.00003 -0.00003 -0.97928 D155 -1.01693 0.00000 0.00000 -0.00007 -0.00007 -1.01701 D156 3.13363 0.00000 0.00000 -0.00005 -0.00005 3.13357 D157 1.07456 0.00000 0.00000 -0.00005 -0.00005 1.07451 D158 -0.98971 0.00000 0.00000 0.00010 0.00010 -0.98962 D159 3.12373 0.00000 0.00000 0.00013 0.00013 3.12386 D160 1.10414 0.00000 0.00000 0.00013 0.00013 1.10427 D161 1.13586 0.00000 0.00000 0.00010 0.00010 1.13596 D162 -1.03388 0.00000 0.00000 0.00013 0.00013 -1.03375 D163 -3.05347 0.00000 0.00000 0.00013 0.00013 -3.05334 D164 -3.08412 0.00000 0.00000 0.00009 0.00009 -3.08403 D165 1.02933 0.00000 0.00000 0.00012 0.00012 1.02945 D166 -0.99027 0.00000 0.00000 0.00012 0.00012 -0.99014 D167 0.63903 0.00000 0.00000 0.00029 0.00029 0.63932 D168 -1.47553 0.00000 0.00000 0.00029 0.00029 -1.47524 D169 2.73420 0.00000 0.00000 0.00028 0.00028 2.73448 D170 0.72317 0.00000 0.00000 -0.00032 -0.00032 0.72284 D171 -1.39659 0.00000 0.00000 -0.00030 -0.00030 -1.39689 D172 2.82154 0.00000 0.00000 -0.00034 -0.00034 2.82121 D173 -0.90331 0.00000 0.00000 0.00002 0.00002 -0.90329 D174 1.21541 0.00000 0.00000 -0.00001 -0.00001 1.21540 D175 -2.94794 0.00000 0.00000 0.00000 0.00000 -2.94794 D176 1.20257 0.00000 0.00000 0.00002 0.00002 1.20259 D177 -2.96190 0.00000 0.00000 0.00000 0.00000 -2.96190 D178 -0.84207 0.00000 0.00000 0.00000 0.00000 -0.84206 D179 -2.94638 0.00000 0.00000 0.00003 0.00003 -2.94635 D180 -0.82766 0.00000 0.00000 0.00000 0.00000 -0.82766 D181 1.29217 0.00000 0.00000 0.00001 0.00001 1.29218 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-3.679349D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5487 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,4) 1.523 -DE/DX = 0.0 ! ! R6 R(2,24) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,25) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5721 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5689 -DE/DX = 0.0 ! ! R10 R(3,26) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5256 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3405 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5497 -DE/DX = 0.0 ! ! R14 R(5,7) 1.5321 -DE/DX = 0.0 ! ! R15 R(6,27) 1.0911 -DE/DX = 0.0 ! ! R16 R(6,28) 1.0958 -DE/DX = 0.0 ! ! R17 R(6,29) 1.0948 -DE/DX = 0.0 ! ! R18 R(7,30) 1.0887 -DE/DX = 0.0 ! ! R19 R(7,31) 1.0953 -DE/DX = 0.0 ! ! R20 R(7,32) 1.0953 -DE/DX = 0.0 ! ! R21 R(8,11) 1.5415 -DE/DX = 0.0 ! ! R22 R(8,33) 1.0959 -DE/DX = 0.0 ! ! R23 R(8,34) 1.0895 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R25 R(9,14) 1.5006 -DE/DX = 0.0 ! ! R26 R(11,12) 1.5443 -DE/DX = 0.0 ! ! R27 R(11,21) 1.2263 -DE/DX = 0.0 ! ! R28 R(12,13) 1.5889 -DE/DX = 0.0 ! ! R29 R(12,15) 1.5438 -DE/DX = 0.0 ! ! R30 R(12,20) 1.5697 -DE/DX = 0.0 ! ! R31 R(13,14) 1.5803 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0967 -DE/DX = 0.0 ! ! R33 R(13,17) 1.574 -DE/DX = 0.0 ! ! R34 R(14,35) 1.0939 -DE/DX = 0.0 ! ! R35 R(14,36) 1.0905 -DE/DX = 0.0 ! ! R36 R(15,43) 1.0851 -DE/DX = 0.0 ! ! R37 R(15,44) 1.0947 -DE/DX = 0.0 ! ! R38 R(15,45) 1.0944 -DE/DX = 0.0 ! ! R39 R(17,18) 1.5399 -DE/DX = 0.0 ! ! R40 R(17,46) 1.8931 -DE/DX = 0.0 ! ! R41 R(17,47) 1.8813 -DE/DX = 0.0 ! ! R42 R(18,19) 1.5276 -DE/DX = 0.0 ! ! R43 R(18,37) 1.0934 -DE/DX = 0.0 ! ! R44 R(18,38) 1.0997 -DE/DX = 0.0 ! ! R45 R(19,20) 1.524 -DE/DX = 0.0 ! ! R46 R(19,39) 1.093 -DE/DX = 0.0 ! ! R47 R(19,40) 1.0964 -DE/DX = 0.0 ! ! R48 R(20,41) 1.097 -DE/DX = 0.0 ! ! R49 R(20,42) 1.0974 -DE/DX = 0.0 ! ! R50 R(46,48) 1.8297 -DE/DX = 0.0 ! ! R51 R(47,49) 1.8341 -DE/DX = 0.0 ! ! R52 R(48,49) 1.5216 -DE/DX = 0.0 ! ! R53 R(48,50) 1.0931 -DE/DX = 0.0 ! ! R54 R(48,51) 1.0942 -DE/DX = 0.0 ! ! R55 R(49,52) 1.0938 -DE/DX = 0.0 ! ! R56 R(49,53) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.7471 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.5697 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.673 -DE/DX = 0.0 ! ! A4 A(3,1,22) 110.0965 -DE/DX = 0.0 ! ! A5 A(3,1,23) 111.9531 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.8242 -DE/DX = 0.0 ! ! A7 A(1,2,4) 103.9028 -DE/DX = 0.0 ! ! A8 A(1,2,24) 111.9406 -DE/DX = 0.0 ! ! A9 A(1,2,25) 111.3612 -DE/DX = 0.0 ! ! A10 A(4,2,24) 112.584 -DE/DX = 0.0 ! ! A11 A(4,2,25) 109.921 -DE/DX = 0.0 ! ! A12 A(24,2,25) 107.1864 -DE/DX = 0.0 ! ! A13 A(1,3,5) 102.4202 -DE/DX = 0.0 ! ! A14 A(1,3,8) 111.6621 -DE/DX = 0.0 ! ! A15 A(1,3,26) 112.1764 -DE/DX = 0.0 ! ! A16 A(5,3,8) 113.8276 -DE/DX = 0.0 ! ! A17 A(5,3,26) 110.2566 -DE/DX = 0.0 ! ! A18 A(8,3,26) 106.6175 -DE/DX = 0.0 ! ! A19 A(2,4,5) 106.5706 -DE/DX = 0.0 ! ! A20 A(2,4,9) 127.1138 -DE/DX = 0.0 ! ! A21 A(5,4,9) 124.0281 -DE/DX = 0.0 ! ! A22 A(3,5,4) 95.8815 -DE/DX = 0.0 ! ! A23 A(3,5,6) 110.5399 -DE/DX = 0.0 ! ! A24 A(3,5,7) 114.4172 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.4144 -DE/DX = 0.0 ! ! A26 A(4,5,7) 116.8393 -DE/DX = 0.0 ! ! A27 A(6,5,7) 106.6054 -DE/DX = 0.0 ! ! A28 A(5,6,27) 113.6206 -DE/DX = 0.0 ! ! A29 A(5,6,28) 110.3265 -DE/DX = 0.0 ! ! A30 A(5,6,29) 109.6268 -DE/DX = 0.0 ! ! A31 A(27,6,28) 107.8121 -DE/DX = 0.0 ! ! A32 A(27,6,29) 107.3914 -DE/DX = 0.0 ! ! A33 A(28,6,29) 107.8638 -DE/DX = 0.0 ! ! A34 A(5,7,30) 113.5491 -DE/DX = 0.0 ! ! A35 A(5,7,31) 110.6524 -DE/DX = 0.0 ! ! A36 A(5,7,32) 109.7856 -DE/DX = 0.0 ! ! A37 A(30,7,31) 107.5814 -DE/DX = 0.0 ! ! A38 A(30,7,32) 107.5486 -DE/DX = 0.0 ! ! A39 A(31,7,32) 107.4937 -DE/DX = 0.0 ! ! A40 A(3,8,11) 117.1134 -DE/DX = 0.0 ! ! A41 A(3,8,33) 106.2838 -DE/DX = 0.0 ! ! A42 A(3,8,34) 109.9169 -DE/DX = 0.0 ! ! A43 A(11,8,33) 103.9236 -DE/DX = 0.0 ! ! A44 A(11,8,34) 111.7796 -DE/DX = 0.0 ! ! A45 A(33,8,34) 107.028 -DE/DX = 0.0 ! ! A46 A(4,9,10) 117.8464 -DE/DX = 0.0 ! ! A47 A(4,9,14) 125.6579 -DE/DX = 0.0 ! ! A48 A(10,9,14) 116.1042 -DE/DX = 0.0 ! ! A49 A(8,11,12) 124.4344 -DE/DX = 0.0 ! ! A50 A(8,11,21) 117.8737 -DE/DX = 0.0 ! ! A51 A(12,11,21) 117.2389 -DE/DX = 0.0 ! ! A52 A(11,12,13) 112.345 -DE/DX = 0.0 ! ! A53 A(11,12,15) 114.3323 -DE/DX = 0.0 ! ! A54 A(11,12,20) 105.5048 -DE/DX = 0.0 ! ! A55 A(13,12,15) 109.1074 -DE/DX = 0.0 ! ! A56 A(13,12,20) 110.9947 -DE/DX = 0.0 ! ! A57 A(15,12,20) 104.2024 -DE/DX = 0.0 ! ! A58 A(12,13,14) 116.641 -DE/DX = 0.0 ! ! A59 A(12,13,16) 101.9615 -DE/DX = 0.0 ! ! A60 A(12,13,17) 116.8911 -DE/DX = 0.0 ! ! A61 A(14,13,16) 106.7341 -DE/DX = 0.0 ! ! A62 A(14,13,17) 110.3339 -DE/DX = 0.0 ! ! A63 A(16,13,17) 102.2498 -DE/DX = 0.0 ! ! A64 A(9,14,13) 115.17 -DE/DX = 0.0 ! ! A65 A(9,14,35) 110.5888 -DE/DX = 0.0 ! ! A66 A(9,14,36) 109.3804 -DE/DX = 0.0 ! ! A67 A(13,14,35) 107.1182 -DE/DX = 0.0 ! ! A68 A(13,14,36) 107.6263 -DE/DX = 0.0 ! ! A69 A(35,14,36) 106.5713 -DE/DX = 0.0 ! ! A70 A(12,15,43) 113.5922 -DE/DX = 0.0 ! ! A71 A(12,15,44) 110.7272 -DE/DX = 0.0 ! ! A72 A(12,15,45) 109.4361 -DE/DX = 0.0 ! ! A73 A(43,15,44) 108.1776 -DE/DX = 0.0 ! ! A74 A(43,15,45) 107.5187 -DE/DX = 0.0 ! ! A75 A(44,15,45) 107.1417 -DE/DX = 0.0 ! ! A76 A(13,17,18) 111.6842 -DE/DX = 0.0 ! ! A77 A(13,17,46) 107.619 -DE/DX = 0.0 ! ! A78 A(13,17,47) 114.4668 -DE/DX = 0.0 ! ! A79 A(18,17,46) 106.2781 -DE/DX = 0.0 ! ! A80 A(18,17,47) 109.5308 -DE/DX = 0.0 ! ! A81 A(46,17,47) 106.8007 -DE/DX = 0.0 ! ! A82 A(17,18,19) 112.0248 -DE/DX = 0.0 ! ! A83 A(17,18,37) 108.914 -DE/DX = 0.0 ! ! A84 A(17,18,38) 108.4064 -DE/DX = 0.0 ! ! A85 A(19,18,37) 111.5736 -DE/DX = 0.0 ! ! A86 A(19,18,38) 108.9213 -DE/DX = 0.0 ! ! A87 A(37,18,38) 106.8186 -DE/DX = 0.0 ! ! A88 A(18,19,20) 109.531 -DE/DX = 0.0 ! ! A89 A(18,19,39) 110.1775 -DE/DX = 0.0 ! ! A90 A(18,19,40) 109.5425 -DE/DX = 0.0 ! ! A91 A(20,19,39) 110.8517 -DE/DX = 0.0 ! ! A92 A(20,19,40) 109.27 -DE/DX = 0.0 ! ! A93 A(39,19,40) 107.4314 -DE/DX = 0.0 ! ! A94 A(12,20,19) 116.0841 -DE/DX = 0.0 ! ! A95 A(12,20,41) 108.4005 -DE/DX = 0.0 ! ! A96 A(12,20,42) 106.9065 -DE/DX = 0.0 ! ! A97 A(19,20,41) 110.9506 -DE/DX = 0.0 ! ! A98 A(19,20,42) 108.0013 -DE/DX = 0.0 ! ! A99 A(41,20,42) 105.9538 -DE/DX = 0.0 ! ! A100 A(17,46,48) 98.4531 -DE/DX = 0.0 ! ! A101 A(17,47,49) 97.0476 -DE/DX = 0.0 ! ! A102 A(46,48,49) 106.8709 -DE/DX = 0.0 ! ! A103 A(46,48,50) 110.4643 -DE/DX = 0.0 ! ! A104 A(46,48,51) 107.2362 -DE/DX = 0.0 ! ! A105 A(49,48,50) 111.2466 -DE/DX = 0.0 ! ! A106 A(49,48,51) 111.8151 -DE/DX = 0.0 ! ! A107 A(50,48,51) 109.1161 -DE/DX = 0.0 ! ! A108 A(47,49,48) 107.9547 -DE/DX = 0.0 ! ! A109 A(47,49,52) 110.7139 -DE/DX = 0.0 ! ! A110 A(47,49,53) 106.8369 -DE/DX = 0.0 ! ! A111 A(48,49,52) 110.8097 -DE/DX = 0.0 ! ! A112 A(48,49,53) 111.6605 -DE/DX = 0.0 ! ! A113 A(52,49,53) 108.7988 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 6.32 -DE/DX = 0.0 ! ! D2 D(3,1,2,24) -115.4309 -DE/DX = 0.0 ! ! D3 D(3,1,2,25) 124.5954 -DE/DX = 0.0 ! ! D4 D(22,1,2,4) -112.1752 -DE/DX = 0.0 ! ! D5 D(22,1,2,24) 126.0739 -DE/DX = 0.0 ! ! D6 D(22,1,2,25) 6.1002 -DE/DX = 0.0 ! ! D7 D(23,1,2,4) 127.0753 -DE/DX = 0.0 ! ! D8 D(23,1,2,24) 5.3243 -DE/DX = 0.0 ! ! D9 D(23,1,2,25) -114.6493 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) -35.7238 -DE/DX = 0.0 ! ! D11 D(2,1,3,8) 86.4558 -DE/DX = 0.0 ! ! D12 D(2,1,3,26) -153.9278 -DE/DX = 0.0 ! ! D13 D(22,1,3,5) 83.7827 -DE/DX = 0.0 ! ! D14 D(22,1,3,8) -154.0377 -DE/DX = 0.0 ! ! D15 D(22,1,3,26) -34.4213 -DE/DX = 0.0 ! ! D16 D(23,1,3,5) -156.2899 -DE/DX = 0.0 ! ! D17 D(23,1,3,8) -34.1104 -DE/DX = 0.0 ! ! D18 D(23,1,3,26) 85.506 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 26.6826 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -136.5144 -DE/DX = 0.0 ! ! D21 D(24,2,4,5) 148.0044 -DE/DX = 0.0 ! ! D22 D(24,2,4,9) -15.1926 -DE/DX = 0.0 ! ! D23 D(25,2,4,5) -92.581 -DE/DX = 0.0 ! ! D24 D(25,2,4,9) 104.2221 -DE/DX = 0.0 ! ! D25 D(1,3,5,4) 50.0936 -DE/DX = 0.0 ! ! D26 D(1,3,5,6) -66.5181 -DE/DX = 0.0 ! ! D27 D(1,3,5,7) 173.1338 -DE/DX = 0.0 ! ! D28 D(8,3,5,4) -70.6008 -DE/DX = 0.0 ! ! D29 D(8,3,5,6) 172.7876 -DE/DX = 0.0 ! ! D30 D(8,3,5,7) 52.4394 -DE/DX = 0.0 ! ! D31 D(26,3,5,4) 169.6488 -DE/DX = 0.0 ! ! D32 D(26,3,5,6) 53.0372 -DE/DX = 0.0 ! ! D33 D(26,3,5,7) -67.311 -DE/DX = 0.0 ! ! D34 D(1,3,8,11) -38.9958 -DE/DX = 0.0 ! ! D35 D(1,3,8,33) 76.548 -DE/DX = 0.0 ! ! D36 D(1,3,8,34) -167.9637 -DE/DX = 0.0 ! ! D37 D(5,3,8,11) 76.3698 -DE/DX = 0.0 ! ! D38 D(5,3,8,33) -168.0863 -DE/DX = 0.0 ! ! D39 D(5,3,8,34) -52.5981 -DE/DX = 0.0 ! ! D40 D(26,3,8,11) -161.8418 -DE/DX = 0.0 ! ! D41 D(26,3,8,33) -46.2979 -DE/DX = 0.0 ! ! D42 D(26,3,8,34) 69.1904 -DE/DX = 0.0 ! ! D43 D(2,4,5,3) -47.3256 -DE/DX = 0.0 ! ! D44 D(2,4,5,6) 67.7639 -DE/DX = 0.0 ! ! D45 D(2,4,5,7) -168.5144 -DE/DX = 0.0 ! ! D46 D(9,4,5,3) 116.5243 -DE/DX = 0.0 ! ! D47 D(9,4,5,6) -128.3863 -DE/DX = 0.0 ! ! D48 D(9,4,5,7) -4.6646 -DE/DX = 0.0 ! ! D49 D(2,4,9,10) 178.3578 -DE/DX = 0.0 ! ! D50 D(2,4,9,14) 5.8449 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) 17.8893 -DE/DX = 0.0 ! ! D52 D(5,4,9,14) -154.6236 -DE/DX = 0.0 ! ! D53 D(3,5,6,27) 60.1879 -DE/DX = 0.0 ! ! D54 D(3,5,6,28) -61.013 -DE/DX = 0.0 ! ! D55 D(3,5,6,29) -179.6596 -DE/DX = 0.0 ! ! D56 D(4,5,6,27) -45.6499 -DE/DX = 0.0 ! ! D57 D(4,5,6,28) -166.8507 -DE/DX = 0.0 ! ! D58 D(4,5,6,29) 74.5027 -DE/DX = 0.0 ! ! D59 D(7,5,6,27) -174.8953 -DE/DX = 0.0 ! ! D60 D(7,5,6,28) 63.9039 -DE/DX = 0.0 ! ! D61 D(7,5,6,29) -54.7427 -DE/DX = 0.0 ! ! D62 D(3,5,7,30) -54.4079 -DE/DX = 0.0 ! ! D63 D(3,5,7,31) -175.4993 -DE/DX = 0.0 ! ! D64 D(3,5,7,32) 66.0116 -DE/DX = 0.0 ! ! D65 D(4,5,7,30) 56.4369 -DE/DX = 0.0 ! ! D66 D(4,5,7,31) -64.6545 -DE/DX = 0.0 ! ! D67 D(4,5,7,32) 176.8563 -DE/DX = 0.0 ! ! D68 D(6,5,7,30) -176.9199 -DE/DX = 0.0 ! ! D69 D(6,5,7,31) 61.9887 -DE/DX = 0.0 ! ! D70 D(6,5,7,32) -56.5005 -DE/DX = 0.0 ! ! D71 D(3,8,11,12) -120.9953 -DE/DX = 0.0 ! ! D72 D(3,8,11,21) 66.9591 -DE/DX = 0.0 ! ! D73 D(33,8,11,12) 122.1656 -DE/DX = 0.0 ! ! D74 D(33,8,11,21) -49.8799 -DE/DX = 0.0 ! ! D75 D(34,8,11,12) 7.0814 -DE/DX = 0.0 ! ! D76 D(34,8,11,21) -164.9642 -DE/DX = 0.0 ! ! D77 D(4,9,14,13) 96.088 -DE/DX = 0.0 ! ! D78 D(4,9,14,35) -142.315 -DE/DX = 0.0 ! ! D79 D(4,9,14,36) -25.2428 -DE/DX = 0.0 ! ! D80 D(10,9,14,13) -76.5406 -DE/DX = 0.0 ! ! D81 D(10,9,14,35) 45.0564 -DE/DX = 0.0 ! ! D82 D(10,9,14,36) 162.1286 -DE/DX = 0.0 ! ! D83 D(8,11,12,13) 132.1857 -DE/DX = 0.0 ! ! D84 D(8,11,12,15) 7.1356 -DE/DX = 0.0 ! ! D85 D(8,11,12,20) -106.7481 -DE/DX = 0.0 ! ! D86 D(21,11,12,13) -55.7226 -DE/DX = 0.0 ! ! D87 D(21,11,12,15) 179.2273 -DE/DX = 0.0 ! ! D88 D(21,11,12,20) 65.3436 -DE/DX = 0.0 ! ! D89 D(11,12,13,14) -51.8452 -DE/DX = 0.0 ! ! D90 D(11,12,13,16) -167.6659 -DE/DX = 0.0 ! ! D91 D(11,12,13,17) 81.8091 -DE/DX = 0.0 ! ! D92 D(15,12,13,14) 76.0233 -DE/DX = 0.0 ! ! D93 D(15,12,13,16) -39.7975 -DE/DX = 0.0 ! ! D94 D(15,12,13,17) -150.3225 -DE/DX = 0.0 ! ! D95 D(20,12,13,14) -169.7053 -DE/DX = 0.0 ! ! D96 D(20,12,13,16) 74.4739 -DE/DX = 0.0 ! ! D97 D(20,12,13,17) -36.0511 -DE/DX = 0.0 ! ! D98 D(11,12,15,43) 60.9491 -DE/DX = 0.0 ! ! D99 D(11,12,15,44) -61.0048 -DE/DX = 0.0 ! ! D100 D(11,12,15,45) -178.8902 -DE/DX = 0.0 ! ! D101 D(13,12,15,43) -65.7939 -DE/DX = 0.0 ! ! D102 D(13,12,15,44) 172.2522 -DE/DX = 0.0 ! ! D103 D(13,12,15,45) 54.3668 -DE/DX = 0.0 ! ! D104 D(20,12,15,43) 175.599 -DE/DX = 0.0 ! ! D105 D(20,12,15,44) 53.6451 -DE/DX = 0.0 ! ! D106 D(20,12,15,45) -64.2403 -DE/DX = 0.0 ! ! D107 D(11,12,20,19) -78.4687 -DE/DX = 0.0 ! ! D108 D(11,12,20,41) 47.1521 -DE/DX = 0.0 ! ! D109 D(11,12,20,42) 160.9724 -DE/DX = 0.0 ! ! D110 D(13,12,20,19) 43.4729 -DE/DX = 0.0 ! ! D111 D(13,12,20,41) 169.0938 -DE/DX = 0.0 ! ! D112 D(13,12,20,42) -77.086 -DE/DX = 0.0 ! ! D113 D(15,12,20,19) 160.7822 -DE/DX = 0.0 ! ! D114 D(15,12,20,41) -73.5969 -DE/DX = 0.0 ! ! D115 D(15,12,20,42) 40.2233 -DE/DX = 0.0 ! ! D116 D(12,13,14,9) -14.713 -DE/DX = 0.0 ! ! D117 D(12,13,14,35) -138.1687 -DE/DX = 0.0 ! ! D118 D(12,13,14,36) 107.5645 -DE/DX = 0.0 ! ! D119 D(16,13,14,9) 98.4255 -DE/DX = 0.0 ! ! D120 D(16,13,14,35) -25.0303 -DE/DX = 0.0 ! ! D121 D(16,13,14,36) -139.297 -DE/DX = 0.0 ! ! D122 D(17,13,14,9) -151.2277 -DE/DX = 0.0 ! ! D123 D(17,13,14,35) 85.3165 -DE/DX = 0.0 ! ! D124 D(17,13,14,36) -28.9503 -DE/DX = 0.0 ! ! D125 D(12,13,17,18) 42.5486 -DE/DX = 0.0 ! ! D126 D(12,13,17,46) 158.8296 -DE/DX = 0.0 ! ! D127 D(12,13,17,47) -82.6351 -DE/DX = 0.0 ! ! D128 D(14,13,17,18) 178.9435 -DE/DX = 0.0 ! ! D129 D(14,13,17,46) -64.7755 -DE/DX = 0.0 ! ! D130 D(14,13,17,47) 53.7598 -DE/DX = 0.0 ! ! D131 D(16,13,17,18) -67.8105 -DE/DX = 0.0 ! ! D132 D(16,13,17,46) 48.4705 -DE/DX = 0.0 ! ! D133 D(16,13,17,47) 167.0058 -DE/DX = 0.0 ! ! D134 D(13,17,18,19) -54.8238 -DE/DX = 0.0 ! ! D135 D(13,17,18,37) -178.7339 -DE/DX = 0.0 ! ! D136 D(13,17,18,38) 65.3932 -DE/DX = 0.0 ! ! D137 D(46,17,18,19) -171.9177 -DE/DX = 0.0 ! ! D138 D(46,17,18,37) 64.1721 -DE/DX = 0.0 ! ! D139 D(46,17,18,38) -51.7007 -DE/DX = 0.0 ! ! D140 D(47,17,18,19) 73.053 -DE/DX = 0.0 ! ! D141 D(47,17,18,37) -50.8571 -DE/DX = 0.0 ! ! D142 D(47,17,18,38) -166.7299 -DE/DX = 0.0 ! ! D143 D(13,17,46,48) 114.4679 -DE/DX = 0.0 ! ! D144 D(18,17,46,48) -125.7566 -DE/DX = 0.0 ! ! D145 D(47,17,46,48) -8.8864 -DE/DX = 0.0 ! ! D146 D(13,17,47,49) -134.4325 -DE/DX = 0.0 ! ! D147 D(18,17,47,49) 99.2587 -DE/DX = 0.0 ! ! D148 D(46,17,47,49) -15.4356 -DE/DX = 0.0 ! ! D149 D(17,18,19,20) 61.6505 -DE/DX = 0.0 ! ! D150 D(17,18,19,39) -60.5398 -DE/DX = 0.0 ! ! D151 D(17,18,19,40) -178.5156 -DE/DX = 0.0 ! ! D152 D(37,18,19,20) -175.9407 -DE/DX = 0.0 ! ! D153 D(37,18,19,39) 61.8691 -DE/DX = 0.0 ! ! D154 D(37,18,19,40) -56.1068 -DE/DX = 0.0 ! ! D155 D(38,18,19,20) -58.266 -DE/DX = 0.0 ! ! D156 D(38,18,19,39) 179.5437 -DE/DX = 0.0 ! ! D157 D(38,18,19,40) 61.5678 -DE/DX = 0.0 ! ! D158 D(18,19,20,12) -56.7064 -DE/DX = 0.0 ! ! D159 D(18,19,20,41) 178.9768 -DE/DX = 0.0 ! ! D160 D(18,19,20,42) 63.2626 -DE/DX = 0.0 ! ! D161 D(39,19,20,12) 65.08 -DE/DX = 0.0 ! ! D162 D(39,19,20,41) -59.2369 -DE/DX = 0.0 ! ! D163 D(39,19,20,42) -174.951 -DE/DX = 0.0 ! ! D164 D(40,19,20,12) -176.7071 -DE/DX = 0.0 ! ! D165 D(40,19,20,41) 58.9761 -DE/DX = 0.0 ! ! D166 D(40,19,20,42) -56.7381 -DE/DX = 0.0 ! ! D167 D(17,46,48,49) 36.6138 -DE/DX = 0.0 ! ! D168 D(17,46,48,50) -84.5417 -DE/DX = 0.0 ! ! D169 D(17,46,48,51) 156.6583 -DE/DX = 0.0 ! ! D170 D(17,47,49,48) 41.4344 -DE/DX = 0.0 ! ! D171 D(17,47,49,52) -80.0186 -DE/DX = 0.0 ! ! D172 D(17,47,49,53) 161.6624 -DE/DX = 0.0 ! ! D173 D(46,48,49,47) -51.7556 -DE/DX = 0.0 ! ! D174 D(46,48,49,52) 69.6379 -DE/DX = 0.0 ! ! D175 D(46,48,49,53) -168.9045 -DE/DX = 0.0 ! ! D176 D(50,48,49,47) 68.902 -DE/DX = 0.0 ! ! D177 D(50,48,49,52) -169.7044 -DE/DX = 0.0 ! ! D178 D(50,48,49,53) -48.2469 -DE/DX = 0.0 ! ! D179 D(51,48,49,47) -168.8149 -DE/DX = 0.0 ! ! D180 D(51,48,49,52) -47.4214 -DE/DX = 0.0 ! ! 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FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 8 hours 4 minutes 12.4 seconds. File lengths (MBytes): RWF= 1624 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 17:26:07 2014.