Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom1-160210/Gau-112117.inp -scrdir=/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom1-160210/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 112118. 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 4-Feb-2014 ****************************************** %rwf=GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom1-160210.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Feb 4 16:02:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster3_bbb_AM1_BOMD_S0_MxPts500_StpSz27500_Micro0 B3LYP_631g2_Opt _S0_NoSymm_input0352.dat, no previous checkpoint file, 04/02/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -4.83989 0.76252 0.97101 6 -3.29079 -0.99979 0.72888 6 -4.33855 -1.78842 -0.06526 6 -5.68377 -1.56511 0.65008 6 -5.85651 -0.11651 1.00811 1 -4.08789 -2.85418 0.00031 1 -6.47593 -1.87806 -0.0442 1 -6.82902 0.2538 1.31364 1 -3.40303 -1.28222 1.78248 8 -3.55647 0.41378 0.63988 8 -1.93685 -1.19203 0.42745 8 -4.44505 -1.4342 -1.42948 1 -4.03115 -0.5637 -1.58949 8 -5.67632 -2.41452 1.80866 1 -6.31702 -2.05945 2.44461 6 -5.08222 2.20071 1.37098 8 -4.20075 3.171 1.07882 8 -6.08098 2.48366 1.99783 6 -3.15123 3.07101 0.09725 1 -2.27716 2.5697 0.51564 1 -3.48175 2.54835 -0.80108 1 -2.90387 4.10531 -0.14789 6 -0.60766 -0.47623 -1.48401 6 0.97697 -1.05959 0.25021 6 0.88891 -2.45924 -0.37981 6 -0.5872 -2.84409 -0.67305 6 -1.47501 -1.5905 -0.88158 1 -0.13008 -0.89061 -2.38776 1 1.27224 -3.1845 0.34979 1 -0.55938 -3.41263 -1.6075 1 -2.31485 -1.81949 -1.53503 1 0.46718 -1.06912 1.22037 8 0.39959 -0.05244 -0.56164 8 2.31576 -0.67853 0.586 8 1.61312 -2.52557 -1.60055 1 2.54443 -2.70813 -1.36147 8 -1.13516 -3.69029 0.31422 1 -1.49644 -3.09866 0.99764 6 -1.45139 0.73032 -1.93078 8 -0.90016 1.92799 -2.12775 8 -2.64008 0.60428 -2.15934 6 0.51855 2.19292 -2.18143 1 1.05151 1.37932 -2.68016 1 0.60463 3.10029 -2.78137 1 0.91813 2.36013 -1.18169 6 3.92196 1.08268 0.43215 6 6.03439 -0.01814 0.3748 6 5.59174 -0.43908 -1.04455 6 4.15578 -0.97606 -1.0435 6 3.14792 0.01439 -0.35978 1 4.35265 1.78704 -0.28414 1 6.26067 -1.24211 -1.3853 1 3.86498 -1.11558 -2.08838 1 2.52487 0.50039 -1.10522 1 6.43221 -0.87793 0.92479 8 4.96722 0.45591 1.18078 8 7.02665 0.96807 0.192 1 7.30117 1.28856 1.06579 8 5.61216 0.65295 -1.9499 1 6.39488 1.18407 -1.71997 8 4.12356 -2.25872 -0.41146 1 3.67082 -2.11907 0.4418 6 2.9636 1.92763 1.28179 8 2.84935 1.81248 2.61104 8 2.292 2.75428 0.7015 6 3.37666 0.72859 3.39764 1 2.81425 0.76954 4.33232 1 3.21499 -0.22959 2.90465 1 4.43977 0.87479 3.59481 NAtoms= 69 NQM= 69 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 IAtWgt= 16 1 12 16 16 12 1 1 1 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Feb 4 16:02:14 2014, MaxMem= 1048576000 cpu: 1.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3445 estimate D2E/DX2 ! ! R2 R(1,10) 1.3706 estimate D2E/DX2 ! ! R3 R(1,16) 1.5123 estimate D2E/DX2 ! ! R4 R(2,3) 1.5331 estimate D2E/DX2 ! ! R5 R(2,9) 1.0966 estimate D2E/DX2 ! ! R6 R(2,10) 1.4411 estimate D2E/DX2 ! ! R7 R(2,11) 1.4003 estimate D2E/DX2 ! ! R8 R(3,4) 1.5399 estimate D2E/DX2 ! ! R9 R(3,6) 1.0968 estimate D2E/DX2 ! ! R10 R(3,12) 1.4135 estimate D2E/DX2 ! ! R11 R(4,5) 1.5021 estimate D2E/DX2 ! ! R12 R(4,7) 1.0988 estimate D2E/DX2 ! ! R13 R(4,14) 1.4366 estimate D2E/DX2 ! ! R14 R(5,8) 1.0846 estimate D2E/DX2 ! ! R15 R(11,27) 1.4442 estimate D2E/DX2 ! ! R16 R(12,13) 0.9771 estimate D2E/DX2 ! ! R17 R(14,15) 0.9701 estimate D2E/DX2 ! ! R18 R(16,17) 1.3431 estimate D2E/DX2 ! ! R19 R(16,18) 1.2127 estimate D2E/DX2 ! ! R20 R(17,19) 1.4405 estimate D2E/DX2 ! ! R21 R(19,20) 1.091 estimate D2E/DX2 ! ! R22 R(19,21) 1.0906 estimate D2E/DX2 ! ! R23 R(19,22) 1.0914 estimate D2E/DX2 ! ! R24 R(23,27) 1.5352 estimate D2E/DX2 ! ! R25 R(23,28) 1.103 estimate D2E/DX2 ! ! R26 R(23,33) 1.43 estimate D2E/DX2 ! ! R27 R(23,39) 1.5386 estimate D2E/DX2 ! ! R28 R(24,25) 1.5374 estimate D2E/DX2 ! ! R29 R(24,32) 1.096 estimate D2E/DX2 ! ! R30 R(24,33) 1.4166 estimate D2E/DX2 ! ! R31 R(24,34) 1.4319 estimate D2E/DX2 ! ! R32 R(25,26) 1.5534 estimate D2E/DX2 ! ! R33 R(25,29) 1.0978 estimate D2E/DX2 ! ! R34 R(25,35) 1.4209 estimate D2E/DX2 ! ! R35 R(26,27) 1.5502 estimate D2E/DX2 ! ! R36 R(26,30) 1.0942 estimate D2E/DX2 ! ! R37 R(26,37) 1.411 estimate D2E/DX2 ! ! R38 R(27,31) 1.0885 estimate D2E/DX2 ! ! R39 R(34,50) 1.4378 estimate D2E/DX2 ! ! R40 R(35,36) 0.9787 estimate D2E/DX2 ! ! R41 R(37,38) 0.9735 estimate D2E/DX2 ! ! R42 R(39,40) 1.3331 estimate D2E/DX2 ! ! R43 R(39,41) 1.217 estimate D2E/DX2 ! ! R44 R(40,42) 1.4442 estimate D2E/DX2 ! ! R45 R(42,43) 1.093 estimate D2E/DX2 ! ! R46 R(42,44) 1.0912 estimate D2E/DX2 ! ! R47 R(42,45) 1.0895 estimate D2E/DX2 ! ! R48 R(46,50) 1.5387 estimate D2E/DX2 ! ! R49 R(46,51) 1.093 estimate D2E/DX2 ! ! R50 R(46,56) 1.4303 estimate D2E/DX2 ! ! R51 R(46,63) 1.5344 estimate D2E/DX2 ! ! R52 R(47,48) 1.5452 estimate D2E/DX2 ! ! R53 R(47,55) 1.0954 estimate D2E/DX2 ! ! R54 R(47,56) 1.4189 estimate D2E/DX2 ! ! R55 R(47,57) 1.4109 estimate D2E/DX2 ! ! R56 R(48,49) 1.5331 estimate D2E/DX2 ! ! R57 R(48,52) 1.0993 estimate D2E/DX2 ! ! R58 R(48,59) 1.4187 estimate D2E/DX2 ! ! R59 R(49,50) 1.5698 estimate D2E/DX2 ! ! R60 R(49,53) 1.0935 estimate D2E/DX2 ! ! R61 R(49,61) 1.4303 estimate D2E/DX2 ! ! R62 R(50,54) 1.0863 estimate D2E/DX2 ! ! R63 R(57,58) 0.9703 estimate D2E/DX2 ! ! R64 R(59,60) 0.9735 estimate D2E/DX2 ! ! R65 R(61,62) 0.976 estimate D2E/DX2 ! ! R66 R(63,64) 1.3391 estimate D2E/DX2 ! ! R67 R(63,65) 1.2129 estimate D2E/DX2 ! ! R68 R(64,66) 1.4393 estimate D2E/DX2 ! ! R69 R(66,67) 1.0916 estimate D2E/DX2 ! ! R70 R(66,68) 1.0896 estimate D2E/DX2 ! ! R71 R(66,69) 1.0911 estimate D2E/DX2 ! ! A1 A(5,1,10) 123.2558 estimate D2E/DX2 ! ! A2 A(5,1,16) 119.5582 estimate D2E/DX2 ! ! A3 A(10,1,16) 117.1247 estimate D2E/DX2 ! ! A4 A(3,2,9) 107.1731 estimate D2E/DX2 ! ! A5 A(3,2,10) 110.2791 estimate D2E/DX2 ! ! A6 A(3,2,11) 118.598 estimate D2E/DX2 ! ! A7 A(9,2,10) 107.0447 estimate D2E/DX2 ! ! A8 A(9,2,11) 105.6897 estimate D2E/DX2 ! ! A9 A(10,2,11) 107.4348 estimate D2E/DX2 ! ! A10 A(2,3,4) 106.3682 estimate D2E/DX2 ! ! A11 A(2,3,6) 108.2211 estimate D2E/DX2 ! ! A12 A(2,3,12) 114.9943 estimate D2E/DX2 ! ! A13 A(4,3,6) 108.2274 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.2545 estimate D2E/DX2 ! ! A15 A(6,3,12) 108.5683 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.5502 estimate D2E/DX2 ! ! A17 A(3,4,7) 107.1552 estimate D2E/DX2 ! ! A18 A(3,4,14) 106.5207 estimate D2E/DX2 ! ! A19 A(5,4,7) 110.0196 estimate D2E/DX2 ! ! A20 A(5,4,14) 112.2443 estimate D2E/DX2 ! ! A21 A(7,4,14) 110.1753 estimate D2E/DX2 ! ! A22 A(1,5,4) 122.4783 estimate D2E/DX2 ! ! A23 A(1,5,8) 117.5528 estimate D2E/DX2 ! ! A24 A(4,5,8) 119.9686 estimate D2E/DX2 ! ! A25 A(1,10,2) 114.0364 estimate D2E/DX2 ! ! A26 A(2,11,27) 122.8324 estimate D2E/DX2 ! ! A27 A(3,12,13) 110.451 estimate D2E/DX2 ! ! A28 A(4,14,15) 107.9907 estimate D2E/DX2 ! ! A29 A(1,16,17) 121.6237 estimate D2E/DX2 ! ! A30 A(1,16,18) 119.3794 estimate D2E/DX2 ! ! A31 A(17,16,18) 118.9748 estimate D2E/DX2 ! ! A32 A(16,17,19) 125.1884 estimate D2E/DX2 ! ! A33 A(17,19,20) 110.7497 estimate D2E/DX2 ! ! A34 A(17,19,21) 111.9469 estimate D2E/DX2 ! ! A35 A(17,19,22) 104.6205 estimate D2E/DX2 ! ! A36 A(20,19,21) 109.7836 estimate D2E/DX2 ! ! A37 A(20,19,22) 109.8774 estimate D2E/DX2 ! ! A38 A(21,19,22) 109.7462 estimate D2E/DX2 ! ! A39 A(27,23,28) 107.0666 estimate D2E/DX2 ! ! A40 A(27,23,33) 111.0968 estimate D2E/DX2 ! ! A41 A(27,23,39) 111.9195 estimate D2E/DX2 ! ! A42 A(28,23,33) 109.5637 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.1054 estimate D2E/DX2 ! ! A44 A(33,23,39) 109.9476 estimate D2E/DX2 ! ! A45 A(25,24,32) 109.1586 estimate D2E/DX2 ! ! A46 A(25,24,33) 112.8954 estimate D2E/DX2 ! ! A47 A(25,24,34) 113.0746 estimate D2E/DX2 ! ! A48 A(32,24,33) 108.8983 estimate D2E/DX2 ! ! A49 A(32,24,34) 103.275 estimate D2E/DX2 ! ! A50 A(33,24,34) 109.0423 estimate D2E/DX2 ! ! A51 A(24,25,26) 110.9362 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.0039 estimate D2E/DX2 ! ! A53 A(24,25,35) 111.4293 estimate D2E/DX2 ! ! A54 A(26,25,29) 107.0726 estimate D2E/DX2 ! ! A55 A(26,25,35) 108.0942 estimate D2E/DX2 ! ! A56 A(29,25,35) 111.2317 estimate D2E/DX2 ! ! A57 A(25,26,27) 111.6703 estimate D2E/DX2 ! ! A58 A(25,26,30) 105.4137 estimate D2E/DX2 ! ! A59 A(25,26,37) 112.6762 estimate D2E/DX2 ! ! A60 A(27,26,30) 108.6545 estimate D2E/DX2 ! ! A61 A(27,26,37) 110.8956 estimate D2E/DX2 ! ! A62 A(30,26,37) 107.2056 estimate D2E/DX2 ! ! A63 A(11,27,23) 109.6396 estimate D2E/DX2 ! ! A64 A(11,27,26) 106.519 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.8219 estimate D2E/DX2 ! ! A66 A(23,27,26) 108.4306 estimate D2E/DX2 ! ! A67 A(23,27,31) 110.6739 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.6411 estimate D2E/DX2 ! ! A69 A(23,33,24) 116.4896 estimate D2E/DX2 ! ! A70 A(24,34,50) 121.0074 estimate D2E/DX2 ! ! A71 A(25,35,36) 106.4897 estimate D2E/DX2 ! ! A72 A(26,37,38) 105.7152 estimate D2E/DX2 ! ! A73 A(23,39,40) 121.3783 estimate D2E/DX2 ! ! A74 A(23,39,41) 120.5934 estimate D2E/DX2 ! ! A75 A(40,39,41) 117.9813 estimate D2E/DX2 ! ! A76 A(39,40,42) 125.2051 estimate D2E/DX2 ! ! A77 A(40,42,43) 111.063 estimate D2E/DX2 ! ! A78 A(40,42,44) 104.5057 estimate D2E/DX2 ! ! A79 A(40,42,45) 110.7511 estimate D2E/DX2 ! ! A80 A(43,42,44) 109.2464 estimate D2E/DX2 ! ! A81 A(43,42,45) 110.7374 estimate D2E/DX2 ! ! A82 A(44,42,45) 110.3616 estimate D2E/DX2 ! ! A83 A(50,46,51) 107.9602 estimate D2E/DX2 ! ! A84 A(50,46,56) 109.4372 estimate D2E/DX2 ! ! A85 A(50,46,63) 110.6786 estimate D2E/DX2 ! ! A86 A(51,46,56) 109.7199 estimate D2E/DX2 ! ! A87 A(51,46,63) 104.7217 estimate D2E/DX2 ! ! A88 A(56,46,63) 114.0743 estimate D2E/DX2 ! ! A89 A(48,47,55) 110.5727 estimate D2E/DX2 ! ! A90 A(48,47,56) 113.4117 estimate D2E/DX2 ! ! A91 A(48,47,57) 105.8353 estimate D2E/DX2 ! ! A92 A(55,47,56) 104.4879 estimate D2E/DX2 ! ! A93 A(55,47,57) 110.9942 estimate D2E/DX2 ! ! A94 A(56,47,57) 111.6553 estimate D2E/DX2 ! ! A95 A(47,48,49) 111.2906 estimate D2E/DX2 ! ! A96 A(47,48,52) 108.0236 estimate D2E/DX2 ! ! A97 A(47,48,59) 111.8621 estimate D2E/DX2 ! ! A98 A(49,48,52) 108.319 estimate D2E/DX2 ! ! A99 A(49,48,59) 106.4716 estimate D2E/DX2 ! ! A100 A(52,48,59) 110.8387 estimate D2E/DX2 ! ! A101 A(48,49,50) 112.375 estimate D2E/DX2 ! ! A102 A(48,49,53) 107.0446 estimate D2E/DX2 ! ! A103 A(48,49,61) 109.6041 estimate D2E/DX2 ! ! A104 A(50,49,53) 109.0219 estimate D2E/DX2 ! ! A105 A(50,49,61) 111.032 estimate D2E/DX2 ! ! A106 A(53,49,61) 107.5673 estimate D2E/DX2 ! ! A107 A(34,50,46) 106.6911 estimate D2E/DX2 ! ! A108 A(34,50,49) 110.7343 estimate D2E/DX2 ! ! A109 A(34,50,54) 109.5762 estimate D2E/DX2 ! ! A110 A(46,50,49) 109.8306 estimate D2E/DX2 ! ! A111 A(46,50,54) 109.3349 estimate D2E/DX2 ! ! A112 A(49,50,54) 110.5875 estimate D2E/DX2 ! ! A113 A(46,56,47) 113.4987 estimate D2E/DX2 ! ! A114 A(47,57,58) 108.2498 estimate D2E/DX2 ! ! A115 A(48,59,60) 106.3093 estimate D2E/DX2 ! ! A116 A(49,61,62) 105.5732 estimate D2E/DX2 ! ! A117 A(46,63,64) 123.7517 estimate D2E/DX2 ! ! A118 A(46,63,65) 117.1451 estimate D2E/DX2 ! ! A119 A(64,63,65) 119.0956 estimate D2E/DX2 ! ! A120 A(63,64,66) 125.169 estimate D2E/DX2 ! ! A121 A(64,66,67) 104.5334 estimate D2E/DX2 ! ! A122 A(64,66,68) 111.1372 estimate D2E/DX2 ! ! A123 A(64,66,69) 110.7829 estimate D2E/DX2 ! ! A124 A(67,66,68) 110.1168 estimate D2E/DX2 ! ! A125 A(67,66,69) 110.0139 estimate D2E/DX2 ! ! A126 A(68,66,69) 110.1301 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -1.7516 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 178.053 estimate D2E/DX2 ! ! D3 D(16,1,5,4) -178.8189 estimate D2E/DX2 ! ! D4 D(16,1,5,8) 0.9858 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -17.8391 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 159.2946 estimate D2E/DX2 ! ! D7 D(5,1,16,17) -165.1539 estimate D2E/DX2 ! ! D8 D(5,1,16,18) 16.5733 estimate D2E/DX2 ! ! D9 D(10,1,16,17) 17.6016 estimate D2E/DX2 ! ! D10 D(10,1,16,18) -160.6713 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 50.6192 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -65.4782 estimate D2E/DX2 ! ! D13 D(9,2,3,12) 172.9645 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -65.5649 estimate D2E/DX2 ! ! D15 D(10,2,3,6) 178.3377 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 56.7805 estimate D2E/DX2 ! ! D17 D(11,2,3,4) 170.016 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 53.9185 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -67.6387 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 52.1959 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -64.0684 estimate D2E/DX2 ! ! D22 D(11,2,10,1) -177.1943 estimate D2E/DX2 ! ! D23 D(3,2,11,27) 27.8292 estimate D2E/DX2 ! ! D24 D(9,2,11,27) 147.9905 estimate D2E/DX2 ! ! D25 D(10,2,11,27) -97.9719 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 44.585 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 164.4762 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -77.6156 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 160.6782 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -79.4305 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 38.4776 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -80.7099 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 39.1814 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 157.0895 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -17.3464 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 102.8819 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -138.715 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -13.8137 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 166.3862 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -131.9686 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 48.2314 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 104.9651 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -74.8349 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 158.2268 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 37.1027 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -85.8759 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 116.1562 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -126.7163 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -6.3073 estimate D2E/DX2 ! ! D50 D(1,16,17,19) 17.1005 estimate D2E/DX2 ! ! D51 D(18,16,17,19) -164.6199 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -82.9554 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 39.9249 estimate D2E/DX2 ! ! D54 D(16,17,19,22) 158.712 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 169.8231 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 53.9013 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -67.6254 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 50.2267 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -65.695 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 172.7783 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -73.0998 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 170.9785 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 49.4517 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 36.5066 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -81.5889 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 160.9562 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 161.1001 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -21.4433 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -81.8461 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 95.6105 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 37.1273 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -145.4161 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 63.4511 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -53.6048 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -176.0587 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -57.8095 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -174.8654 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 62.6807 estimate D2E/DX2 ! ! D79 D(34,24,25,26) 177.7964 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 60.7406 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -61.7133 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 24.879 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -96.529 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 151.4517 estimate D2E/DX2 ! ! D85 D(25,24,34,50) 90.0319 estimate D2E/DX2 ! ! D86 D(32,24,34,50) -152.1266 estimate D2E/DX2 ! ! D87 D(33,24,34,50) -36.4381 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 25.9883 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 143.8008 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -99.6005 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 143.6134 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -98.5741 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 18.0246 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -96.4599 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 21.3525 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 137.9513 estimate D2E/DX2 ! ! D97 D(24,25,35,36) 84.3104 estimate D2E/DX2 ! ! D98 D(26,25,35,36) -153.5437 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -36.2669 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -87.3899 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 30.5379 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 152.0848 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 156.761 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -85.3111 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 36.2357 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 39.1757 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 157.1036 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -81.3495 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 87.7514 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -38.2559 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -156.722 estimate D2E/DX2 ! ! D112 D(24,34,50,46) 139.8856 estimate D2E/DX2 ! ! D113 D(24,34,50,49) -100.6295 estimate D2E/DX2 ! ! D114 D(24,34,50,54) 21.6246 estimate D2E/DX2 ! ! D115 D(23,39,40,42) 11.2363 estimate D2E/DX2 ! ! D116 D(41,39,40,42) -166.2846 estimate D2E/DX2 ! ! D117 D(39,40,42,43) 37.2571 estimate D2E/DX2 ! ! D118 D(39,40,42,44) 154.9352 estimate D2E/DX2 ! ! D119 D(39,40,42,45) -86.2251 estimate D2E/DX2 ! ! D120 D(51,46,50,34) -165.2511 estimate D2E/DX2 ! ! D121 D(51,46,50,49) 74.6802 estimate D2E/DX2 ! ! D122 D(51,46,50,54) -46.8322 estimate D2E/DX2 ! ! D123 D(56,46,50,34) 75.3732 estimate D2E/DX2 ! ! D124 D(56,46,50,49) -44.6955 estimate D2E/DX2 ! ! D125 D(56,46,50,54) -166.2079 estimate D2E/DX2 ! ! D126 D(63,46,50,34) -51.1791 estimate D2E/DX2 ! ! D127 D(63,46,50,49) -171.2477 estimate D2E/DX2 ! ! D128 D(63,46,50,54) 67.2399 estimate D2E/DX2 ! ! D129 D(50,46,56,47) 71.2035 estimate D2E/DX2 ! ! D130 D(51,46,56,47) -47.0813 estimate D2E/DX2 ! ! D131 D(63,46,56,47) -164.1991 estimate D2E/DX2 ! ! D132 D(50,46,63,64) 105.8205 estimate D2E/DX2 ! ! D133 D(50,46,63,65) -75.197 estimate D2E/DX2 ! ! D134 D(51,46,63,64) -138.0789 estimate D2E/DX2 ! ! D135 D(51,46,63,65) 40.9037 estimate D2E/DX2 ! ! D136 D(56,46,63,64) -18.1116 estimate D2E/DX2 ! ! D137 D(56,46,63,65) 160.8709 estimate D2E/DX2 ! ! D138 D(55,47,48,49) 85.8783 estimate D2E/DX2 ! ! D139 D(55,47,48,52) -32.9073 estimate D2E/DX2 ! ! D140 D(55,47,48,59) -155.1586 estimate D2E/DX2 ! ! D141 D(56,47,48,49) -31.1032 estimate D2E/DX2 ! ! D142 D(56,47,48,52) -149.8888 estimate D2E/DX2 ! ! D143 D(56,47,48,59) 87.8599 estimate D2E/DX2 ! ! D144 D(57,47,48,49) -153.8413 estimate D2E/DX2 ! ! D145 D(57,47,48,52) 87.3731 estimate D2E/DX2 ! ! D146 D(57,47,48,59) -34.8782 estimate D2E/DX2 ! ! D147 D(48,47,56,46) -29.953 estimate D2E/DX2 ! ! D148 D(55,47,56,46) -150.4423 estimate D2E/DX2 ! ! D149 D(57,47,56,46) 89.5091 estimate D2E/DX2 ! ! D150 D(48,47,57,58) 177.3793 estimate D2E/DX2 ! ! D151 D(55,47,57,58) -62.6158 estimate D2E/DX2 ! ! D152 D(56,47,57,58) 53.5314 estimate D2E/DX2 ! ! D153 D(47,48,49,50) 52.3542 estimate D2E/DX2 ! ! D154 D(47,48,49,53) 172.0152 estimate D2E/DX2 ! ! D155 D(47,48,49,61) -71.6055 estimate D2E/DX2 ! ! D156 D(52,48,49,50) 170.9626 estimate D2E/DX2 ! ! D157 D(52,48,49,53) -69.3764 estimate D2E/DX2 ! ! D158 D(52,48,49,61) 47.0029 estimate D2E/DX2 ! ! D159 D(59,48,49,50) -69.7848 estimate D2E/DX2 ! ! D160 D(59,48,49,53) 49.8761 estimate D2E/DX2 ! ! D161 D(59,48,49,61) 166.2554 estimate D2E/DX2 ! ! D162 D(47,48,59,60) 38.1476 estimate D2E/DX2 ! ! D163 D(49,48,59,60) 159.9243 estimate D2E/DX2 ! ! D164 D(52,48,59,60) -82.4791 estimate D2E/DX2 ! ! D165 D(48,49,50,34) -131.8167 estimate D2E/DX2 ! ! D166 D(48,49,50,46) -14.2375 estimate D2E/DX2 ! ! D167 D(48,49,50,54) 106.5218 estimate D2E/DX2 ! ! D168 D(53,49,50,34) 109.6798 estimate D2E/DX2 ! ! D169 D(53,49,50,46) -132.7409 estimate D2E/DX2 ! ! D170 D(53,49,50,54) -11.9816 estimate D2E/DX2 ! ! D171 D(61,49,50,34) -8.654 estimate D2E/DX2 ! ! D172 D(61,49,50,46) 108.9253 estimate D2E/DX2 ! ! D173 D(61,49,50,54) -130.3154 estimate D2E/DX2 ! ! D174 D(48,49,61,62) 108.9651 estimate D2E/DX2 ! ! D175 D(50,49,61,62) -15.7768 estimate D2E/DX2 ! ! D176 D(53,49,61,62) -134.9864 estimate D2E/DX2 ! ! D177 D(46,63,64,66) -13.4921 estimate D2E/DX2 ! ! D178 D(65,63,64,66) 167.544 estimate D2E/DX2 ! ! D179 D(63,64,66,67) -160.5462 estimate D2E/DX2 ! ! D180 D(63,64,66,68) -41.785 estimate D2E/DX2 ! ! D181 D(63,64,66,69) 80.9931 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 388 maximum allowed number of steps= 414. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 16:02:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.839888 0.762522 0.971008 2 6 0 -3.290787 -0.999789 0.728881 3 6 0 -4.338551 -1.788418 -0.065261 4 6 0 -5.683774 -1.565106 0.650075 5 6 0 -5.856506 -0.116514 1.008109 6 1 0 -4.087894 -2.854175 0.000314 7 1 0 -6.475930 -1.878055 -0.044203 8 1 0 -6.829019 0.253800 1.313644 9 1 0 -3.403026 -1.282224 1.782481 10 8 0 -3.556470 0.413784 0.639883 11 8 0 -1.936847 -1.192028 0.427450 12 8 0 -4.445051 -1.434195 -1.429480 13 1 0 -4.031153 -0.563696 -1.589487 14 8 0 -5.676322 -2.414520 1.808657 15 1 0 -6.317021 -2.059453 2.444610 16 6 0 -5.082222 2.200707 1.370977 17 8 0 -4.200752 3.170996 1.078822 18 8 0 -6.080981 2.483662 1.997829 19 6 0 -3.151232 3.071006 0.097247 20 1 0 -2.277164 2.569701 0.515635 21 1 0 -3.481749 2.548352 -0.801079 22 1 0 -2.903868 4.105307 -0.147892 23 6 0 -0.607661 -0.476229 -1.484007 24 6 0 0.976970 -1.059591 0.250207 25 6 0 0.888910 -2.459241 -0.379814 26 6 0 -0.587197 -2.844087 -0.673046 27 6 0 -1.475012 -1.590497 -0.881581 28 1 0 -0.130077 -0.890607 -2.387760 29 1 0 1.272242 -3.184501 0.349790 30 1 0 -0.559378 -3.412634 -1.607504 31 1 0 -2.314845 -1.819493 -1.535025 32 1 0 0.467178 -1.069118 1.220365 33 8 0 0.399590 -0.052439 -0.561639 34 8 0 2.315757 -0.678527 0.586003 35 8 0 1.613124 -2.525571 -1.600548 36 1 0 2.544432 -2.708134 -1.361471 37 8 0 -1.135163 -3.690289 0.314220 38 1 0 -1.496444 -3.098656 0.997636 39 6 0 -1.451394 0.730316 -1.930779 40 8 0 -0.900158 1.927986 -2.127747 41 8 0 -2.640082 0.604278 -2.159338 42 6 0 0.518547 2.192921 -2.181430 43 1 0 1.051508 1.379321 -2.680164 44 1 0 0.604628 3.100286 -2.781365 45 1 0 0.918131 2.360132 -1.181691 46 6 0 3.921959 1.082677 0.432145 47 6 0 6.034387 -0.018136 0.374800 48 6 0 5.591743 -0.439075 -1.044553 49 6 0 4.155783 -0.976060 -1.043495 50 6 0 3.147915 0.014393 -0.359778 51 1 0 4.352651 1.787036 -0.284136 52 1 0 6.260672 -1.242105 -1.385301 53 1 0 3.864978 -1.115581 -2.088375 54 1 0 2.524870 0.500394 -1.105216 55 1 0 6.432211 -0.877931 0.924794 56 8 0 4.967215 0.455913 1.180780 57 8 0 7.026645 0.968073 0.192003 58 1 0 7.301166 1.288557 1.065792 59 8 0 5.612158 0.652950 -1.949899 60 1 0 6.394883 1.184074 -1.719972 61 8 0 4.123560 -2.258717 -0.411458 62 1 0 3.670815 -2.119073 0.441797 63 6 0 2.963603 1.927631 1.281785 64 8 0 2.849354 1.812476 2.611043 65 8 0 2.291998 2.754283 0.701504 66 6 0 3.376659 0.728594 3.397639 67 1 0 2.814246 0.769540 4.332322 68 1 0 3.214992 -0.229594 2.904653 69 1 0 4.439765 0.874789 3.594809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1755486 0.0536733 0.0488944 Leave Link 202 at Tue Feb 4 16:02:14 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5283.1932654329 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Tue Feb 4 16:02:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 1.04D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 610 611 611 611 617 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 16:02:16 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 16:02:16 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2172.09880920250 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Feb 4 16:02:18 2014, MaxMem= 1048576000 cpu: 19.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2171.38716178427 DIIS: error= 1.32D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2171.38716178427 IErMin= 1 ErrMin= 1.32D-02 ErrMax= 1.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D+00 BMatP= 1.01D+00 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.173 Goal= None Shift= 0.000 GapD= 0.173 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.37D-03 MaxDP=1.99D-01 OVMax= 2.49D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.68D-03 CP: 9.94D-01 E= -2171.58674668169 Delta-E= -0.199584897420 Rises=F Damp=T DIIS: error= 8.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2171.58674668169 IErMin= 2 ErrMin= 8.46D-03 ErrMax= 8.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-01 BMatP= 1.01D+00 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.46D-02 Coeff-Com: 0.216D+00 0.784D+00 Coeff-En: 0.356D+00 0.644D+00 Coeff: 0.228D+00 0.772D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=6.45D-02 DE=-2.00D-01 OVMax= 2.01D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 9.24D-04 CP: 9.88D-01 6.90D-01 E= -2172.05864745491 Delta-E= -0.471900773222 Rises=F Damp=F DIIS: error= 9.42D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.05864745491 IErMin= 2 ErrMin= 8.46D-03 ErrMax= 9.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 1.60D-01 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.42D-02 Coeff-Com: 0.607D-01 0.465D+00 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.550D-01 0.421D+00 0.524D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.98D-04 MaxDP=5.90D-02 DE=-4.72D-01 OVMax= 7.95D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.75D-04 CP: 9.91D-01 8.04D-01 4.00D-01 E= -2172.14028278171 Delta-E= -0.081635326806 Rises=F Damp=F DIIS: error= 4.24D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.14028278171 IErMin= 4 ErrMin= 4.24D-03 ErrMax= 4.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-02 BMatP= 1.25D-01 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.24D-02 Coeff-Com: 0.566D-02 0.131D+00 0.340D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.213D+00 0.787D+00 Coeff: 0.542D-02 0.126D+00 0.335D+00 0.534D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.66D-04 MaxDP=2.35D-02 DE=-8.16D-02 OVMax= 4.01D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.27D-04 CP: 9.91D-01 7.67D-01 5.46D-01 5.18D-01 E= -2172.16165485744 Delta-E= -0.021372075724 Rises=F Damp=F DIIS: error= 9.71D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16165485744 IErMin= 5 ErrMin= 9.71D-04 ErrMax= 9.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 3.00D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.71D-03 Coeff-Com: -0.355D-03 0.248D-01 0.132D+00 0.300D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.226D-02 0.998D+00 Coeff: -0.352D-03 0.245D-01 0.131D+00 0.297D+00 0.548D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.54D-05 MaxDP=5.24D-03 DE=-2.14D-02 OVMax= 1.00D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.63D-05 CP: 9.91D-01 7.73D-01 5.55D-01 5.90D-01 5.36D-01 E= -2172.16314472997 Delta-E= -0.001489872531 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16314472997 IErMin= 6 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.95D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: -0.629D-03 0.143D-02 0.402D-01 0.112D+00 0.293D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.627D-03 0.143D-02 0.401D-01 0.111D+00 0.293D+00 0.555D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=1.62D-03 DE=-1.49D-03 OVMax= 2.46D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 9.91D-01 7.72D-01 5.53D-01 5.96D-01 5.89D-01 CP: 6.01D-01 E= -2172.16324129903 Delta-E= -0.000096569062 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16324129903 IErMin= 7 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.309D-03-0.100D-02 0.156D-01 0.470D-01 0.145D+00 0.348D+00 Coeff-Com: 0.445D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.428D-01 Coeff-En: 0.957D+00 Coeff: -0.309D-03-0.100D-02 0.156D-01 0.469D-01 0.145D+00 0.348D+00 Coeff: 0.446D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=6.96D-04 DE=-9.66D-05 OVMax= 1.06D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2172.16315265201 Delta-E= 0.000088647021 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16315265201 IErMin= 1 ErrMin= 7.52D-05 ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-06 BMatP= 7.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=6.96D-04 DE= 8.86D-05 OVMax= 1.01D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.86D-05 CP: 1.00D+00 E= -2172.16315165895 Delta-E= 0.000000993062 Rises=F Damp=F DIIS: error= 8.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16315265201 IErMin= 1 ErrMin= 7.52D-05 ErrMax= 8.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 7.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D+00 0.457D+00 Coeff: 0.543D+00 0.457D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=8.32D-04 DE= 9.93D-07 OVMax= 1.13D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 6.29D-06 CP: 1.00D+00 9.60D-01 E= -2172.16315740179 Delta-E= -0.000005742836 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16315740179 IErMin= 3 ErrMin= 4.48D-05 ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 7.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-01 0.340D+00 0.639D+00 Coeff: 0.207D-01 0.340D+00 0.639D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=2.94D-04 DE=-5.74D-06 OVMax= 4.19D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 9.70D-07 CP: 1.00D+00 9.80D-01 6.76D-01 E= -2172.16315944726 Delta-E= -0.000002045478 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16315944726 IErMin= 4 ErrMin= 7.54D-06 ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 2.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-02 0.184D+00 0.371D+00 0.449D+00 Coeff: -0.423D-02 0.184D+00 0.371D+00 0.449D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=3.02D-05 DE=-2.05D-06 OVMax= 6.32D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 9.82D-01 6.79D-01 4.83D-01 E= -2172.16315954032 Delta-E= -0.000000093059 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16315954032 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.961D-01 0.195D+00 0.258D+00 0.454D+00 Coeff: -0.299D-02 0.961D-01 0.195D+00 0.258D+00 0.454D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.36D-08 MaxDP=9.46D-06 DE=-9.31D-08 OVMax= 1.94D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.11D-08 CP: 1.00D+00 9.82D-01 6.78D-01 4.95D-01 6.82D-01 E= -2172.16315954242 Delta-E= -0.000000002093 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16315954242 IErMin= 6 ErrMin= 4.67D-07 ErrMax= 4.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.315D-01 0.640D-01 0.902D-01 0.254D+00 0.561D+00 Coeff: -0.116D-02 0.315D-01 0.640D-01 0.902D-01 0.254D+00 0.561D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=2.68D-06 DE=-2.09D-09 OVMax= 6.81D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 9.82D-01 6.78D-01 4.96D-01 7.22D-01 CP: 7.48D-01 E= -2172.16315954284 Delta-E= -0.000000000422 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16315954284 IErMin= 7 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.604D-02 0.123D-01 0.193D-01 0.871D-01 0.334D+00 Coeff-Com: 0.542D+00 Coeff: -0.290D-03 0.604D-02 0.123D-01 0.193D-01 0.871D-01 0.334D+00 Coeff: 0.542D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.00D-06 DE=-4.22D-10 OVMax= 1.62D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.52D-09 CP: 1.00D+00 9.82D-01 6.78D-01 4.96D-01 7.27D-01 CP: 8.20D-01 7.02D-01 E= -2172.16315954270 Delta-E= 0.000000000140 Rises=F Damp=F DIIS: error= 7.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2172.16315954284 IErMin= 8 ErrMin= 7.11D-08 ErrMax= 7.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-12 BMatP= 4.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-04-0.152D-02-0.314D-02-0.317D-02 0.109D-01 0.117D+00 Coeff-Com: 0.333D+00 0.547D+00 Coeff: 0.121D-04-0.152D-02-0.314D-02-0.317D-02 0.109D-01 0.117D+00 Coeff: 0.333D+00 0.547D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=4.14D-07 DE= 1.40D-10 OVMax= 3.23D-07 SCF Done: E(RB3LYP) = -2172.16315954 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0087 KE= 2.153490569537D+03 PE=-1.565349845140D+04 EE= 6.044651456889D+03 Leave Link 502 at Tue Feb 4 16:04:58 2014, MaxMem= 1048576000 cpu: 1271.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21238 -19.20335 -19.19874 -19.19584 -19.19494 Alpha occ. eigenvalues -- -19.19383 -19.19171 -19.19149 -19.18700 -19.18194 Alpha occ. eigenvalues -- -19.16898 -19.16033 -19.15999 -19.15864 -19.15501 Alpha occ. eigenvalues -- -19.14619 -19.14423 -19.12469 -10.34516 -10.33368 Alpha occ. eigenvalues -- -10.31779 -10.31675 -10.31439 -10.31197 -10.28354 Alpha occ. eigenvalues -- -10.27433 -10.27303 -10.26923 -10.26668 -10.26469 Alpha occ. eigenvalues -- -10.26392 -10.25575 -10.25511 -10.25208 -10.25156 Alpha occ. eigenvalues -- -10.24806 -10.24751 -10.22912 -10.19525 -1.12505 Alpha occ. eigenvalues -- -1.11641 -1.11016 -1.10473 -1.10166 -1.08852 Alpha occ. eigenvalues -- -1.06692 -1.05790 -1.04822 -1.03934 -1.03807 Alpha occ. eigenvalues -- -1.03670 -1.03468 -1.02959 -1.02747 -1.02586 Alpha occ. eigenvalues -- -1.01764 -1.00722 -0.82418 -0.81769 -0.79898 Alpha occ. eigenvalues -- -0.78921 -0.77730 -0.77190 -0.74533 -0.74055 Alpha occ. eigenvalues -- -0.71997 -0.70103 -0.69782 -0.69500 -0.66615 Alpha occ. eigenvalues -- -0.66388 -0.64973 -0.61467 -0.60318 -0.59799 Alpha occ. eigenvalues -- -0.58912 -0.57752 -0.56964 -0.56810 -0.56648 Alpha occ. eigenvalues -- -0.56199 -0.55882 -0.55004 -0.54021 -0.53997 Alpha occ. eigenvalues -- -0.53018 -0.52457 -0.51960 -0.51844 -0.51080 Alpha occ. eigenvalues -- -0.50535 -0.50135 -0.49585 -0.49309 -0.49200 Alpha occ. eigenvalues -- -0.48418 -0.48264 -0.47857 -0.46996 -0.46763 Alpha occ. eigenvalues -- -0.46369 -0.45702 -0.45522 -0.45057 -0.44684 Alpha occ. eigenvalues -- -0.44373 -0.43789 -0.43346 -0.43051 -0.42737 Alpha occ. eigenvalues -- -0.42672 -0.42521 -0.41520 -0.41290 -0.41010 Alpha occ. eigenvalues -- -0.40232 -0.39810 -0.39585 -0.38975 -0.37895 Alpha occ. eigenvalues -- -0.37471 -0.37337 -0.37139 -0.36921 -0.36359 Alpha occ. eigenvalues -- -0.36043 -0.35774 -0.35558 -0.34484 -0.34078 Alpha occ. eigenvalues -- -0.33523 -0.32982 -0.32787 -0.32206 -0.31716 Alpha occ. eigenvalues -- -0.31266 -0.31085 -0.30502 -0.30360 -0.30075 Alpha occ. eigenvalues -- -0.29661 -0.29191 -0.28961 -0.28543 -0.28178 Alpha occ. eigenvalues -- -0.27895 -0.27060 -0.26578 -0.26293 -0.24110 Alpha virt. eigenvalues -- -0.03975 -0.02252 -0.00956 0.03109 0.03902 Alpha virt. eigenvalues -- 0.05421 0.06437 0.06643 0.07658 0.08237 Alpha virt. eigenvalues -- 0.08795 0.09077 0.09380 0.09406 0.10197 Alpha virt. eigenvalues -- 0.10727 0.11086 0.11159 0.11436 0.11708 Alpha virt. eigenvalues -- 0.12529 0.13024 0.13233 0.13280 0.13886 Alpha virt. eigenvalues -- 0.14015 0.14303 0.14843 0.15110 0.15438 Alpha virt. eigenvalues -- 0.15506 0.15701 0.16274 0.16389 0.16648 Alpha virt. eigenvalues -- 0.17108 0.17199 0.17967 0.18088 0.18236 Alpha virt. eigenvalues -- 0.18736 0.18752 0.19053 0.19631 0.19810 Alpha virt. eigenvalues -- 0.19878 0.20209 0.20554 0.21327 0.22126 Alpha virt. eigenvalues -- 0.22358 0.22631 0.23312 0.23653 0.24157 Alpha virt. eigenvalues -- 0.24602 0.24731 0.26249 0.27085 0.27518 Alpha virt. eigenvalues -- 0.28310 0.29445 0.30870 0.31099 0.31476 Alpha virt. eigenvalues -- 0.32487 0.33767 0.34950 0.35928 0.36324 Alpha virt. eigenvalues -- 0.36683 0.38748 0.39245 0.40884 0.43130 Alpha virt. eigenvalues -- 0.45146 0.46226 0.47891 0.48182 0.49306 Alpha virt. eigenvalues -- 0.50126 0.50801 0.50951 0.51757 0.51917 Alpha virt. eigenvalues -- 0.52153 0.53018 0.53155 0.53587 0.53874 Alpha virt. eigenvalues -- 0.54398 0.55277 0.55543 0.56448 0.56683 Alpha virt. eigenvalues -- 0.57260 0.57488 0.57774 0.57901 0.58614 Alpha virt. eigenvalues -- 0.58851 0.59214 0.59297 0.59940 0.60554 Alpha virt. eigenvalues -- 0.61091 0.62011 0.62146 0.62280 0.62985 Alpha virt. eigenvalues -- 0.64088 0.64633 0.65160 0.65284 0.66131 Alpha virt. eigenvalues -- 0.66640 0.67084 0.67600 0.68623 0.68911 Alpha virt. eigenvalues -- 0.69446 0.70528 0.70936 0.72029 0.72344 Alpha virt. eigenvalues -- 0.73132 0.73374 0.74200 0.74512 0.75594 Alpha virt. eigenvalues -- 0.76762 0.77058 0.77719 0.78351 0.78574 Alpha virt. eigenvalues -- 0.79169 0.79503 0.79975 0.80473 0.80794 Alpha virt. eigenvalues -- 0.81190 0.81623 0.82669 0.83024 0.83868 Alpha virt. eigenvalues -- 0.84042 0.84496 0.84701 0.85066 0.85631 Alpha virt. eigenvalues -- 0.85807 0.86014 0.86285 0.86718 0.86986 Alpha virt. eigenvalues -- 0.87138 0.87529 0.88160 0.88551 0.88954 Alpha virt. eigenvalues -- 0.89314 0.89661 0.89909 0.90989 0.91289 Alpha virt. eigenvalues -- 0.91791 0.93042 0.93492 0.93680 0.95201 Alpha virt. eigenvalues -- 0.95250 0.95359 0.95796 0.95995 0.96683 Alpha virt. eigenvalues -- 0.97629 0.98620 0.98976 0.99919 1.00337 Alpha virt. eigenvalues -- 1.01163 1.01695 1.02048 1.02585 1.03045 Alpha virt. eigenvalues -- 1.03777 1.04306 1.04868 1.06136 1.06483 Alpha virt. eigenvalues -- 1.06873 1.07762 1.08095 1.08843 1.09085 Alpha virt. eigenvalues -- 1.09593 1.10537 1.10877 1.11501 1.11837 Alpha virt. eigenvalues -- 1.11907 1.12750 1.13554 1.14177 1.14225 Alpha virt. eigenvalues -- 1.15205 1.15878 1.17025 1.17649 1.17893 Alpha virt. eigenvalues -- 1.19146 1.20235 1.20684 1.22127 1.22820 Alpha virt. eigenvalues -- 1.23472 1.24376 1.24783 1.25287 1.26241 Alpha virt. eigenvalues -- 1.26903 1.28007 1.28542 1.29035 1.29616 Alpha virt. eigenvalues -- 1.30656 1.32491 1.32962 1.33643 1.34851 Alpha virt. eigenvalues -- 1.35783 1.35862 1.36682 1.37476 1.38492 Alpha virt. eigenvalues -- 1.38855 1.39131 1.40432 1.40933 1.41577 Alpha virt. eigenvalues -- 1.42711 1.44116 1.44411 1.45279 1.46309 Alpha virt. eigenvalues -- 1.46783 1.46805 1.48109 1.48536 1.50465 Alpha virt. eigenvalues -- 1.50810 1.51432 1.51750 1.52804 1.53553 Alpha virt. eigenvalues -- 1.54043 1.54508 1.55566 1.56876 1.57361 Alpha virt. eigenvalues -- 1.58743 1.58997 1.60576 1.61435 1.62257 Alpha virt. eigenvalues -- 1.62657 1.63735 1.64238 1.64859 1.65785 Alpha virt. eigenvalues -- 1.66289 1.66962 1.67335 1.68123 1.68603 Alpha virt. eigenvalues -- 1.69228 1.69713 1.70094 1.71350 1.71999 Alpha virt. eigenvalues -- 1.72504 1.72741 1.73502 1.74063 1.74468 Alpha virt. eigenvalues -- 1.75108 1.75537 1.75926 1.76731 1.77238 Alpha virt. eigenvalues -- 1.77555 1.77905 1.78435 1.79177 1.79829 Alpha virt. eigenvalues -- 1.79909 1.80602 1.81366 1.82950 1.83257 Alpha virt. eigenvalues -- 1.83609 1.84632 1.85196 1.85685 1.86697 Alpha virt. eigenvalues -- 1.86783 1.87299 1.87370 1.87922 1.88145 Alpha virt. eigenvalues -- 1.88694 1.89720 1.90266 1.90653 1.91706 Alpha virt. eigenvalues -- 1.92017 1.92570 1.93711 1.93891 1.95046 Alpha virt. eigenvalues -- 1.95407 1.95663 1.96098 1.96801 1.97699 Alpha virt. eigenvalues -- 1.98454 1.98637 1.99656 2.00183 2.00726 Alpha virt. eigenvalues -- 2.00990 2.01496 2.02059 2.03005 2.03974 Alpha virt. eigenvalues -- 2.04180 2.05235 2.06703 2.06909 2.07222 Alpha virt. eigenvalues -- 2.07691 2.07962 2.08011 2.09389 2.10114 Alpha virt. eigenvalues -- 2.10942 2.12078 2.12887 2.12913 2.13099 Alpha virt. eigenvalues -- 2.13974 2.14376 2.16021 2.16668 2.17628 Alpha virt. eigenvalues -- 2.18189 2.19019 2.19151 2.20021 2.21125 Alpha virt. eigenvalues -- 2.21607 2.21982 2.22535 2.23162 2.24025 Alpha virt. eigenvalues -- 2.24649 2.25427 2.26546 2.27057 2.28012 Alpha virt. eigenvalues -- 2.29281 2.29767 2.30366 2.31395 2.31704 Alpha virt. eigenvalues -- 2.33006 2.33795 2.35588 2.36658 2.37858 Alpha virt. eigenvalues -- 2.38180 2.39004 2.39853 2.40834 2.42282 Alpha virt. eigenvalues -- 2.44527 2.44796 2.46339 2.46855 2.47703 Alpha virt. eigenvalues -- 2.48080 2.48862 2.50019 2.50829 2.51692 Alpha virt. eigenvalues -- 2.52344 2.53399 2.54142 2.54304 2.55112 Alpha virt. eigenvalues -- 2.55780 2.56167 2.56627 2.56927 2.57817 Alpha virt. eigenvalues -- 2.60015 2.61274 2.61699 2.62375 2.62643 Alpha virt. eigenvalues -- 2.63509 2.64834 2.65248 2.65378 2.66872 Alpha virt. eigenvalues -- 2.67053 2.67691 2.68458 2.69234 2.71490 Alpha virt. eigenvalues -- 2.72244 2.73780 2.74766 2.77538 2.77863 Alpha virt. eigenvalues -- 2.78271 2.80042 2.81020 2.82467 2.84871 Alpha virt. eigenvalues -- 2.86192 2.86879 2.88381 2.88867 2.89043 Alpha virt. eigenvalues -- 2.90265 2.90595 2.93092 2.94661 2.96894 Alpha virt. eigenvalues -- 2.97574 2.97901 2.98915 2.99344 3.00917 Alpha virt. eigenvalues -- 3.04016 3.04701 3.07535 3.07976 3.08838 Alpha virt. eigenvalues -- 3.10735 3.11622 3.18811 3.19328 3.20425 Alpha virt. eigenvalues -- 3.27714 3.74223 3.77370 3.82801 3.85357 Alpha virt. eigenvalues -- 3.87784 3.92770 3.93975 3.96591 4.00538 Alpha virt. eigenvalues -- 4.00983 4.02052 4.09986 4.14030 4.16207 Alpha virt. eigenvalues -- 4.18811 4.21882 4.26031 4.27210 4.29403 Alpha virt. eigenvalues -- 4.29979 4.32534 4.34679 4.36405 4.38974 Alpha virt. eigenvalues -- 4.39207 4.43490 4.43722 4.47988 4.50991 Alpha virt. eigenvalues -- 4.54896 4.57955 4.59675 4.61024 4.64937 Alpha virt. eigenvalues -- 4.68304 4.68854 4.76155 4.91357 4.95550 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.295361 2 C 0.335249 3 C 0.082001 4 C 0.097915 5 C -0.220744 6 H 0.165129 7 H 0.154484 8 H 0.176775 9 H 0.162964 10 O -0.533804 11 O -0.540061 12 O -0.665231 13 H 0.452546 14 O -0.633898 15 H 0.398109 16 C 0.573613 17 O -0.448410 18 O -0.452869 19 C -0.227458 20 H 0.173912 21 H 0.185794 22 H 0.168863 23 C 0.037383 24 C 0.400123 25 C 0.025703 26 C 0.127456 27 C 0.020837 28 H 0.191868 29 H 0.145597 30 H 0.173764 31 H 0.211607 32 H 0.153809 33 O -0.522698 34 O -0.559873 35 O -0.664069 36 H 0.440452 37 O -0.632129 38 H 0.407875 39 C 0.660225 40 O -0.443940 41 O -0.483400 42 C -0.249198 43 H 0.159433 44 H 0.177787 45 H 0.231901 46 C 0.007582 47 C 0.330811 48 C 0.072917 49 C 0.095961 50 C 0.107068 51 H 0.192781 52 H 0.152807 53 H 0.167879 54 H 0.191241 55 H 0.149145 56 O -0.517041 57 O -0.633649 58 H 0.410850 59 O -0.644416 60 H 0.425743 61 O -0.660476 62 H 0.423012 63 C 0.617740 64 O -0.438170 65 O -0.460105 66 C -0.211781 67 H 0.171983 68 H 0.172773 69 H 0.164591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295361 2 C 0.498213 3 C 0.247130 4 C 0.252399 5 C -0.043969 10 O -0.533804 11 O -0.540061 12 O -0.212685 14 O -0.235790 16 C 0.573613 17 O -0.448410 18 O -0.452869 19 C 0.301110 23 C 0.229251 24 C 0.553932 25 C 0.171300 26 C 0.301220 27 C 0.232444 33 O -0.522698 34 O -0.559873 35 O -0.223617 37 O -0.224253 39 C 0.660225 40 O -0.443940 41 O -0.483400 42 C 0.319924 46 C 0.200363 47 C 0.479956 48 C 0.225724 49 C 0.263840 50 C 0.298309 56 O -0.517041 57 O -0.222799 59 O -0.218673 61 O -0.237463 63 C 0.617740 64 O -0.438170 65 O -0.460105 66 C 0.297567 Electronic spatial extent (au): = 21972.4684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.1409 Y= -2.2623 Z= 1.1777 Tot= 9.4900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.6939 YY= -249.1087 ZZ= -219.6206 XY= 15.7063 XZ= 13.6323 YZ= -15.0372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.1138 YY= -22.3009 ZZ= 7.1871 XY= 15.7063 XZ= 13.6323 YZ= -15.0372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 376.4155 YYY= 57.9260 ZZZ= 14.1320 XYY= 95.4214 XXY= -65.0275 XXZ= 73.9217 XZZ= 73.6194 YZZ= -8.9451 YYZ= -48.9439 XYZ= 50.5008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18438.5296 YYYY= -4842.4294 ZZZZ= -2617.5168 XXXY= 942.6883 XXXZ= 993.8291 YYYX= -102.6275 YYYZ= -387.4892 ZZZX= 510.9245 ZZZY= -330.4952 XXYY= -4481.0492 XXZZ= -3758.4934 YYZZ= -1252.6038 XXYZ= -399.0661 YYXZ= 294.7471 ZZXY= 101.5643 N-N= 5.283193265433D+03 E-N=-1.565349842815D+04 KE= 2.153490569537D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 16:04:59 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Feb 4 16:04:59 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 4 16:04:59 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Feb 4 16:05:40 2014, MaxMem= 1048576000 cpu: 325.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.59629996D+00-8.90075309D-01 4.63343520D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001490 -0.000003764 0.000001506 2 6 0.000000896 0.000002495 0.000001905 3 6 0.000000661 -0.000001245 -0.000004764 4 6 -0.000001165 0.000004609 -0.000002839 5 6 0.000001615 -0.000002197 0.000003031 6 1 0.000000631 0.000001097 0.000000735 7 1 0.000000721 -0.000000369 0.000002191 8 1 0.000000940 -0.000000954 0.000003682 9 1 0.000000829 -0.000002203 0.000000432 10 8 0.000000481 -0.000000701 0.000002598 11 8 0.000000632 -0.000004396 0.000000060 12 8 -0.000002607 0.000003062 0.000002968 13 1 0.000000136 0.000003918 -0.000000183 14 8 0.000001389 -0.000005367 0.000003095 15 1 0.000000131 -0.000001363 0.000001002 16 6 0.000001823 0.000003546 0.000009326 17 8 0.000002527 -0.000003309 0.000004295 18 8 -0.000000360 -0.000003305 0.000003669 19 6 -0.000000614 -0.000000951 0.000006805 20 1 0.000000792 0.000000837 0.000003188 21 1 -0.000000768 0.000000884 0.000004635 22 1 0.000000698 -0.000000131 0.000005984 23 6 -0.000000983 0.000004367 0.000001590 24 6 0.000002626 -0.000004053 -0.000000474 25 6 -0.000004708 0.000001955 0.000001818 26 6 0.000003834 -0.000004228 -0.000003320 27 6 -0.000002480 0.000007646 -0.000001820 28 1 -0.000001314 0.000002108 -0.000001318 29 1 -0.000000320 0.000000797 -0.000004739 30 1 -0.000000790 0.000002612 -0.000002643 31 1 0.000000326 0.000000491 -0.000000211 32 1 0.000001488 -0.000002723 -0.000001492 33 8 -0.000001548 0.000001126 -0.000003396 34 8 0.000000367 0.000003594 -0.000004590 35 8 0.000002566 0.000001893 -0.000008150 36 1 -0.000001815 0.000001607 -0.000003520 37 8 -0.000003152 0.000002038 -0.000004489 38 1 0.000000435 -0.000001527 -0.000001150 39 6 -0.000003456 -0.000001323 0.000001287 40 8 0.000002350 0.000005634 0.000008038 41 8 -0.000001781 0.000000228 0.000002217 42 6 0.000000159 -0.000003378 -0.000000657 43 1 -0.000001958 0.000006195 0.000001677 44 1 0.000000938 0.000003005 0.000003397 45 1 -0.000002558 0.000003725 0.000002444 46 6 -0.000001135 -0.000001399 0.000001044 47 6 0.000004443 -0.000008049 -0.000005396 48 6 -0.000004923 -0.000002746 -0.000003522 49 6 0.000002945 0.000002232 -0.000002350 50 6 -0.000006988 -0.000003478 -0.000000034 51 1 -0.000000390 -0.000000665 -0.000001309 52 1 -0.000001029 0.000001920 -0.000003401 53 1 -0.000000642 0.000002762 -0.000002435 54 1 0.000000917 0.000001531 -0.000000224 55 1 0.000001814 0.000000765 -0.000004710 56 8 -0.000005244 0.000004948 0.000005175 57 8 0.000001174 -0.000001145 -0.000001318 58 1 0.000000065 -0.000001325 -0.000002003 59 8 -0.000000065 0.000001957 -0.000004642 60 1 0.000002101 0.000006480 -0.000001796 61 8 -0.000002434 -0.000001041 -0.000002249 62 1 0.000001030 -0.000001471 -0.000005110 63 6 0.000001811 -0.000004263 0.000006124 64 8 0.000005197 -0.000005850 -0.000002902 65 8 -0.000000327 0.000002223 0.000000233 66 6 -0.000000010 -0.000002888 -0.000002262 67 1 0.000002473 -0.000005964 -0.000000180 68 1 0.000001894 -0.000002497 -0.000000219 69 1 0.000001196 -0.000004020 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009326 RMS 0.000003034 Leave Link 716 at Tue Feb 4 16:05:40 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007713 RMS 0.000001422 Search for a local minimum. Step number 1 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14220D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00256 0.00306 0.00311 0.00324 0.00501 Eigenvalues --- 0.00568 0.00603 0.00758 0.00820 0.00874 Eigenvalues --- 0.01034 0.01070 0.01107 0.01107 0.01156 Eigenvalues --- 0.01172 0.01192 0.01207 0.01217 0.01270 Eigenvalues --- 0.01291 0.01407 0.01415 0.01445 0.01447 Eigenvalues --- 0.01514 0.01546 0.01548 0.01687 0.01762 Eigenvalues --- 0.02305 0.02445 0.02497 0.02577 0.02983 Eigenvalues --- 0.02996 0.03178 0.03596 0.03969 0.04424 Eigenvalues --- 0.04477 0.04671 0.04672 0.04673 0.04758 Eigenvalues --- 0.04806 0.04913 0.04938 0.05025 0.05073 Eigenvalues --- 0.05204 0.05232 0.05457 0.05760 0.05907 Eigenvalues --- 0.06085 0.06095 0.06335 0.06381 0.06518 Eigenvalues --- 0.06696 0.06756 0.06792 0.06986 0.07042 Eigenvalues --- 0.07094 0.07218 0.07401 0.07966 0.08048 Eigenvalues --- 0.09153 0.09569 0.09605 0.09949 0.09992 Eigenvalues --- 0.10033 0.10690 0.10728 0.10728 0.10850 Eigenvalues --- 0.11012 0.11530 0.12697 0.13529 0.15054 Eigenvalues --- 0.15315 0.15419 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16761 Eigenvalues --- 0.16765 0.16918 0.17535 0.18520 0.19545 Eigenvalues --- 0.19567 0.19622 0.19956 0.19995 0.20157 Eigenvalues --- 0.20458 0.20492 0.23521 0.24980 0.24990 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25024 0.25670 0.26523 0.26526 0.27712 Eigenvalues --- 0.27863 0.28023 0.28066 0.28165 0.28645 Eigenvalues --- 0.28680 0.29024 0.31120 0.31416 0.33355 Eigenvalues --- 0.33761 0.33810 0.33921 0.34039 0.34066 Eigenvalues --- 0.34130 0.34191 0.34334 0.34408 0.34464 Eigenvalues --- 0.34467 0.34627 0.34656 0.34678 0.34689 Eigenvalues --- 0.34694 0.34744 0.34855 0.34865 0.34991 Eigenvalues --- 0.35243 0.35449 0.38135 0.38368 0.39011 Eigenvalues --- 0.39019 0.39119 0.39520 0.39682 0.39896 Eigenvalues --- 0.40053 0.40718 0.40844 0.40948 0.41333 Eigenvalues --- 0.42319 0.42663 0.43458 0.43840 0.43863 Eigenvalues --- 0.45563 0.48597 0.51641 0.51956 0.52175 Eigenvalues --- 0.52677 0.52678 0.53306 0.53366 0.54145 Eigenvalues --- 0.56525 0.57403 0.58787 0.96722 0.98598 Eigenvalues --- 0.98714 RFO step: Lambda= 0.00000000D+00 EMin= 2.55552046D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039529 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.86D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54068 0.00000 0.00000 0.00000 0.00000 2.54067 R2 2.58998 0.00000 0.00000 0.00000 0.00000 2.58997 R3 2.85785 0.00000 0.00000 0.00000 0.00000 2.85785 R4 2.89715 0.00000 0.00000 0.00000 0.00000 2.89714 R5 2.07219 0.00000 0.00000 0.00000 0.00000 2.07220 R6 2.72324 0.00000 0.00000 -0.00001 -0.00001 2.72323 R7 2.64627 0.00000 0.00000 0.00000 0.00000 2.64627 R8 2.90993 0.00000 0.00000 0.00000 0.00000 2.90993 R9 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 R10 2.67108 0.00000 0.00000 0.00000 0.00000 2.67108 R11 2.83865 0.00000 0.00000 -0.00001 -0.00001 2.83864 R12 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 R13 2.71482 0.00000 0.00000 0.00001 0.00001 2.71483 R14 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R15 2.72909 0.00000 0.00000 0.00000 0.00000 2.72908 R16 1.84641 0.00000 0.00000 0.00000 0.00000 1.84642 R17 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R18 2.53801 0.00000 0.00000 0.00000 0.00000 2.53801 R19 2.29158 0.00000 0.00000 0.00000 0.00000 2.29158 R20 2.72211 0.00000 0.00000 0.00000 0.00000 2.72211 R21 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R22 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R23 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R24 2.90109 0.00000 0.00000 -0.00001 -0.00001 2.90108 R25 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 R26 2.70232 0.00000 0.00000 -0.00001 -0.00001 2.70231 R27 2.90750 0.00000 0.00000 -0.00001 -0.00001 2.90749 R28 2.90533 0.00000 0.00000 0.00000 0.00000 2.90532 R29 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R30 2.67703 0.00000 0.00000 0.00000 0.00000 2.67703 R31 2.70589 0.00000 0.00000 0.00000 0.00000 2.70588 R32 2.93546 0.00000 0.00000 0.00000 0.00000 2.93546 R33 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R34 2.68519 0.00000 0.00000 0.00001 0.00001 2.68520 R35 2.92950 0.00000 0.00000 0.00000 0.00000 2.92950 R36 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R37 2.66647 0.00000 0.00000 0.00000 0.00000 2.66647 R38 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R39 2.71695 0.00000 0.00000 -0.00001 -0.00001 2.71694 R40 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 R41 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R42 2.51913 0.00000 0.00000 0.00001 0.00001 2.51914 R43 2.29981 0.00000 0.00000 0.00000 0.00000 2.29981 R44 2.72920 0.00000 0.00000 0.00000 0.00000 2.72920 R45 2.06554 0.00000 0.00000 -0.00001 -0.00001 2.06553 R46 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 R47 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R48 2.90767 0.00000 0.00000 0.00000 0.00000 2.90768 R49 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R50 2.70293 0.00000 0.00000 0.00000 0.00000 2.70293 R51 2.89953 0.00000 0.00000 -0.00001 -0.00001 2.89952 R52 2.92003 0.00000 0.00000 0.00001 0.00001 2.92004 R53 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1.90111 0.00000 0.00000 0.00007 0.00007 1.90117 D173 -2.27443 0.00000 0.00000 0.00005 0.00005 -2.27439 D174 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 D175 -0.27536 0.00000 0.00000 -0.00002 -0.00002 -0.27537 D176 -2.35596 0.00000 0.00000 -0.00001 -0.00001 -2.35596 D177 -0.23548 0.00000 0.00000 -0.00001 -0.00001 -0.23549 D178 2.92419 0.00000 0.00000 0.00009 0.00009 2.92428 D179 -2.80206 0.00000 0.00000 0.00005 0.00005 -2.80201 D180 -0.72929 0.00000 0.00000 0.00005 0.00005 -0.72924 D181 1.41360 0.00000 0.00000 0.00005 0.00005 1.41365 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-4.541522D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 16:05:40 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.839596 0.762559 0.971145 2 6 0 -3.290781 -0.999973 0.728827 3 6 0 -4.338628 -1.788258 -0.065545 4 6 0 -5.683849 -1.564867 0.649770 5 6 0 -5.856366 -0.116309 1.008035 6 1 0 -4.088147 -2.854068 -0.000175 7 1 0 -6.476020 -1.877583 -0.044593 8 1 0 -6.828837 0.254120 1.313563 9 1 0 -3.403142 -1.282583 1.782368 10 8 0 -3.556212 0.413659 0.640061 11 8 0 -1.936857 -1.192392 0.427446 12 8 0 -4.445007 -1.433704 -1.429688 13 1 0 -4.030952 -0.563240 -1.589491 14 8 0 -5.676583 -2.414477 1.808216 15 1 0 -6.317259 -2.059409 2.444194 16 6 0 -5.081699 2.200732 1.371300 17 8 0 -4.200029 3.170888 1.079313 18 8 0 -6.080535 2.483809 1.997973 19 6 0 -3.150432 3.070777 0.097833 20 1 0 -2.276473 2.569325 0.516273 21 1 0 -3.480951 2.548211 -0.800544 22 1 0 -2.902884 4.105048 -0.147244 23 6 0 -0.607774 -0.476441 -1.484020 24 6 0 0.976935 -1.059748 0.250144 25 6 0 0.888951 -2.459393 -0.379893 26 6 0 -0.587133 -2.844328 -0.673124 27 6 0 -1.475029 -1.590783 -0.881609 28 1 0 -0.130200 -0.890750 -2.387811 29 1 0 1.272332 -3.184635 0.349700 30 1 0 -0.559289 -3.412845 -1.607598 31 1 0 -2.314859 -1.819816 -1.535041 32 1 0 0.467163 -1.069325 1.220311 33 8 0 0.399478 -0.052616 -0.561676 34 8 0 2.315696 -0.678588 0.585927 35 8 0 1.613170 -2.525661 -1.600634 36 1 0 2.544487 -2.708168 -1.361552 37 8 0 -1.135057 -3.690579 0.314124 38 1 0 -1.496345 -3.098989 0.997574 39 6 0 -1.451621 0.730052 -1.930695 40 8 0 -0.900508 1.927814 -2.127468 41 8 0 -2.640282 0.603894 -2.159331 42 6 0 0.518170 2.192919 -2.181022 43 1 0 1.051282 1.379410 -2.679733 44 1 0 0.604210 3.100315 -2.780916 45 1 0 0.917628 2.360158 -1.181238 46 6 0 3.921771 1.082727 0.431893 47 6 0 6.034270 -0.017976 0.374907 48 6 0 5.591769 -0.439151 -1.044424 49 6 0 4.155836 -0.976211 -1.043419 50 6 0 3.147845 0.014261 -0.359905 51 1 0 4.352476 1.786970 -0.284495 52 1 0 6.260768 -1.242203 -1.384978 53 1 0 3.865130 -1.115864 -2.088308 54 1 0 2.524813 0.500111 -1.105451 55 1 0 6.432101 -0.877656 0.925070 56 8 0 4.967006 0.456167 1.180727 57 8 0 7.026500 0.968247 0.192037 58 1 0 7.300919 1.288896 1.065797 59 8 0 5.612238 0.652736 -1.949946 60 1 0 6.394900 1.183964 -1.720025 61 8 0 4.123621 -2.258803 -0.411243 62 1 0 3.670802 -2.119093 0.441960 63 6 0 2.963325 1.927794 1.281310 64 8 0 2.849040 1.812912 2.610585 65 8 0 2.291754 2.754342 0.700837 66 6 0 3.376381 0.729240 3.397442 67 1 0 2.813896 0.770320 4.332076 68 1 0 3.214844 -0.229065 2.904646 69 1 0 4.439457 0.875575 3.594667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1755508 0.0536772 0.0488958 Leave Link 202 at Tue Feb 4 16:05:40 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5283.2602162712 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Tue Feb 4 16:05:40 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 1.04D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 610 611 611 611 617 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 16:05:42 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 16:05:42 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom1-160210/Gau-112118.chk" B after Tr= -0.000004 -0.000034 -0.000043 Rot= 1.000000 0.000004 -0.000004 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Feb 4 16:05:43 2014, MaxMem= 1048576000 cpu: 7.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16315908550 DIIS: error= 8.28D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16315908550 IErMin= 1 ErrMin= 8.28D-06 ErrMax= 8.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=4.67D-05 OVMax= 7.36D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 E= -2172.16315951081 Delta-E= -0.000000425312 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16315951081 IErMin= 2 ErrMin= 2.25D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-09 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.104D+01 Coeff: -0.393D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=3.32D-05 DE=-4.25D-07 OVMax= 2.87D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.05D+00 E= -2172.16315950112 Delta-E= 0.000000009691 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16315951081 IErMin= 2 ErrMin= 2.25D-06 ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 6.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-01 0.706D+00 0.344D+00 Coeff: -0.501D-01 0.706D+00 0.344D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=2.46D-05 DE= 9.69D-09 OVMax= 2.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.51D-08 CP: 1.00D+00 1.08D+00 3.69D-01 E= -2172.16315951833 Delta-E= -0.000000017211 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16315951833 IErMin= 4 ErrMin= 6.20D-07 ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 6.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.217D+00 0.153D+00 0.647D+00 Coeff: -0.173D-01 0.217D+00 0.153D+00 0.647D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=2.82D-06 DE=-1.72D-08 OVMax= 3.07D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.08D+00 4.09D-01 7.84D-01 E= -2172.16315951833 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -2172.16315951833 IErMin= 5 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-02 0.597D-01 0.582D-01 0.394D+00 0.494D+00 Coeff: -0.532D-02 0.597D-01 0.582D-01 0.394D+00 0.494D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.25D-06 DE= 4.55D-12 OVMax= 9.37D-07 Cycle 6 Pass 1 IDiag 1: RMSU= 7.40D-09 CP: 1.00D+00 1.08D+00 4.12D-01 8.50D-01 6.42D-01 E= -2172.16315951844 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 4.34D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16315951844 IErMin= 6 ErrMin= 4.34D-08 ErrMax= 4.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-12 BMatP= 8.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-03 0.496D-03 0.771D-02 0.985D-01 0.211D+00 0.683D+00 Coeff: -0.347D-03 0.496D-03 0.771D-02 0.985D-01 0.211D+00 0.683D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=3.70D-07 DE=-1.08D-10 OVMax= 5.71D-07 SCF Done: E(RB3LYP) = -2172.16315952 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0087 KE= 2.153490693060D+03 PE=-1.565363218931D+04 EE= 6.044718120459D+03 Leave Link 502 at Tue Feb 4 16:07:04 2014, MaxMem= 1048576000 cpu: 640.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Feb 4 16:07:04 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 4 16:07:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Feb 4 16:07:45 2014, MaxMem= 1048576000 cpu: 327.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.59662991D+00-8.89759387D-01 4.63894818D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001263 -0.000001204 0.000008357 2 6 -0.000002010 0.000000108 0.000001154 3 6 -0.000003302 0.000002084 -0.000010326 4 6 0.000000681 0.000000211 -0.000001375 5 6 0.000001264 -0.000001351 0.000003803 6 1 -0.000000214 -0.000000782 0.000000244 7 1 0.000000238 0.000000293 0.000001727 8 1 0.000000807 -0.000000383 0.000003386 9 1 0.000000981 -0.000001780 0.000000208 10 8 0.000001803 -0.000002411 0.000004635 11 8 0.000002293 -0.000004591 -0.000001300 12 8 -0.000012176 -0.000014287 0.000017650 13 1 0.000002030 -0.000003710 -0.000003190 14 8 -0.000000070 -0.000002766 0.000002733 15 1 0.000000676 -0.000002444 0.000000895 16 6 -0.000010630 0.000000691 -0.000012628 17 8 0.000004813 -0.000002078 0.000010749 18 8 0.000006300 -0.000002294 0.000012342 19 6 -0.000000511 0.000000724 0.000004858 20 1 0.000000763 -0.000000039 0.000004381 21 1 -0.000001736 0.000003477 0.000005287 22 1 0.000000193 0.000000453 0.000005997 23 6 -0.000000149 0.000003338 0.000000229 24 6 0.000002642 -0.000003075 0.000000090 25 6 -0.000002916 0.000001294 0.000000405 26 6 0.000000237 0.000000434 0.000001086 27 6 -0.000001962 0.000003973 0.000000283 28 1 -0.000001552 0.000003310 -0.000001458 29 1 0.000000332 -0.000000330 -0.000004713 30 1 -0.000000939 0.000001864 -0.000003166 31 1 -0.000003539 0.000002629 -0.000001710 32 1 0.000001098 -0.000002465 -0.000001107 33 8 -0.000000378 -0.000001029 -0.000001058 34 8 -0.000002095 0.000003746 -0.000001328 35 8 0.000005783 0.000002694 -0.000005101 36 1 -0.000004825 -0.000001427 -0.000001464 37 8 0.000000950 -0.000000273 -0.000005643 38 1 -0.000000439 -0.000000533 -0.000003596 39 6 0.000008717 0.000008715 0.000000758 40 8 -0.000007063 -0.000004690 0.000004747 41 8 0.000009783 0.000021802 -0.000003114 42 6 0.000002906 0.000003407 0.000000630 43 1 -0.000002507 0.000004172 0.000001505 44 1 -0.000001616 0.000003699 0.000002351 45 1 -0.000000691 0.000001121 -0.000001347 46 6 -0.000002020 -0.000003706 -0.000001539 47 6 0.000003288 -0.000002113 -0.000006120 48 6 -0.000000053 0.000000766 -0.000002432 49 6 0.000002343 0.000001477 -0.000001466 50 6 -0.000002586 -0.000003450 -0.000000362 51 1 -0.000000046 -0.000000105 -0.000000580 52 1 -0.000001229 0.000001162 -0.000004171 53 1 0.000000046 0.000003644 -0.000003661 54 1 -0.000001167 0.000001784 -0.000001273 55 1 -0.000000442 -0.000001242 -0.000003731 56 8 -0.000002056 0.000001378 0.000000220 57 8 0.000001015 -0.000000044 -0.000001163 58 1 0.000000316 -0.000001436 -0.000001682 59 8 -0.000001829 0.000001261 -0.000002164 60 1 -0.000001178 0.000000487 0.000000160 61 8 -0.000003791 0.000001346 -0.000007544 62 1 -0.000000033 -0.000000884 -0.000004935 63 6 0.000011146 0.000002162 0.000008249 64 8 0.000001261 -0.000005428 -0.000003657 65 8 -0.000002628 -0.000000197 0.000004191 66 6 -0.000000828 -0.000004426 -0.000000623 67 1 0.000001846 -0.000005225 -0.000000143 68 1 0.000001708 -0.000003680 -0.000001450 69 1 0.000001684 -0.000003828 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021802 RMS 0.000004176 Leave Link 716 at Tue Feb 4 16:07:45 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050419 RMS 0.000008101 Search for a local minimum. Step number 2 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81009D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 DE= 2.43D-08 DEPred=-4.54D-09 R=-5.34D+00 Trust test=-5.34D+00 RLast= 8.27D-04 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00256 0.00306 0.00311 0.00324 0.00501 Eigenvalues --- 0.00568 0.00603 0.00758 0.00820 0.00874 Eigenvalues --- 0.01034 0.01070 0.01107 0.01107 0.01156 Eigenvalues --- 0.01172 0.01192 0.01207 0.01217 0.01270 Eigenvalues --- 0.01291 0.01407 0.01415 0.01445 0.01447 Eigenvalues --- 0.01514 0.01546 0.01548 0.01687 0.01762 Eigenvalues --- 0.02305 0.02445 0.02497 0.02577 0.02983 Eigenvalues --- 0.02996 0.03178 0.03596 0.03969 0.04424 Eigenvalues --- 0.04477 0.04671 0.04673 0.04673 0.04758 Eigenvalues --- 0.04806 0.04913 0.04938 0.05025 0.05073 Eigenvalues --- 0.05204 0.05232 0.05457 0.05760 0.05907 Eigenvalues --- 0.06085 0.06095 0.06335 0.06380 0.06518 Eigenvalues --- 0.06696 0.06756 0.06792 0.06986 0.07042 Eigenvalues --- 0.07094 0.07218 0.07401 0.07966 0.08048 Eigenvalues --- 0.09153 0.09569 0.09605 0.09949 0.09992 Eigenvalues --- 0.10033 0.10690 0.10727 0.10728 0.10850 Eigenvalues --- 0.11012 0.11530 0.12697 0.13530 0.15054 Eigenvalues --- 0.15316 0.15419 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16761 Eigenvalues --- 0.16765 0.16918 0.17535 0.18520 0.19545 Eigenvalues --- 0.19567 0.19622 0.19956 0.19995 0.20158 Eigenvalues --- 0.20458 0.20492 0.23521 0.24980 0.24990 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25024 0.25670 0.26523 0.26526 0.27712 Eigenvalues --- 0.27863 0.28023 0.28066 0.28165 0.28645 Eigenvalues --- 0.28680 0.29024 0.31120 0.31416 0.33355 Eigenvalues --- 0.33761 0.33810 0.33921 0.34039 0.34066 Eigenvalues --- 0.34130 0.34191 0.34334 0.34408 0.34464 Eigenvalues --- 0.34467 0.34627 0.34656 0.34678 0.34689 Eigenvalues --- 0.34694 0.34744 0.34855 0.34865 0.34991 Eigenvalues --- 0.35243 0.35449 0.38136 0.38368 0.39011 Eigenvalues --- 0.39019 0.39119 0.39520 0.39682 0.39896 Eigenvalues --- 0.40053 0.40718 0.40845 0.40948 0.41333 Eigenvalues --- 0.42319 0.42663 0.43458 0.43840 0.43863 Eigenvalues --- 0.45563 0.48597 0.51641 0.51956 0.52175 Eigenvalues --- 0.52677 0.52678 0.53306 0.53366 0.54144 Eigenvalues --- 0.56525 0.57403 0.58787 0.96722 0.98598 Eigenvalues --- 0.98714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.29317476D-07. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -2.43D-08 SmlDif= 1.00D-05 RMS Error= 0.5012635176D-04 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.06312 0.93688 Iteration 1 RMS(Cart)= 0.00039284 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.97D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R2 2.58997 0.00000 0.00000 0.00000 0.00000 2.58997 R3 2.85785 0.00000 0.00000 0.00000 0.00000 2.85785 R4 2.89714 0.00001 0.00000 0.00000 0.00000 2.89715 R5 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R6 2.72323 0.00000 0.00001 -0.00001 0.00000 2.72323 R7 2.64627 0.00001 0.00000 0.00000 0.00000 2.64627 R8 2.90993 0.00000 0.00000 0.00000 0.00000 2.90993 R9 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 R10 2.67108 -0.00002 0.00000 0.00000 0.00000 2.67108 R11 2.83864 0.00000 0.00001 -0.00001 0.00000 2.83864 R12 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 R13 2.71483 0.00000 -0.00001 0.00001 0.00000 2.71483 R14 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R15 2.72908 0.00000 0.00000 0.00000 0.00000 2.72908 R16 1.84642 0.00000 0.00000 0.00000 0.00000 1.84641 R17 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R18 2.53801 0.00000 0.00000 0.00000 0.00000 2.53801 R19 2.29158 0.00000 0.00000 0.00000 0.00000 2.29158 R20 2.72211 0.00000 0.00000 0.00000 0.00000 2.72211 R21 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R22 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R23 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R24 2.90108 0.00003 0.00001 0.00000 0.00001 2.90108 R25 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 R26 2.70231 0.00001 0.00001 -0.00001 0.00000 2.70231 R27 2.90749 0.00001 0.00001 -0.00001 0.00000 2.90749 R28 2.90532 0.00000 0.00000 -0.00001 0.00000 2.90532 R29 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R30 2.67703 0.00000 0.00000 0.00000 0.00000 2.67703 R31 2.70588 0.00000 0.00000 0.00000 0.00000 2.70588 R32 2.93546 -0.00001 0.00000 0.00000 0.00000 2.93546 R33 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R34 2.68520 0.00000 -0.00001 0.00001 0.00000 2.68520 R35 2.92950 0.00000 0.00000 0.00001 0.00000 2.92950 R36 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R37 2.66647 0.00000 0.00000 0.00000 0.00000 2.66647 R38 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R39 2.71694 0.00000 0.00001 -0.00001 0.00000 2.71694 R40 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 R41 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R42 2.51914 -0.00001 -0.00001 0.00000 0.00000 2.51914 R43 2.29981 -0.00001 0.00000 0.00000 0.00000 2.29981 R44 2.72920 0.00000 0.00000 0.00000 0.00000 2.72920 R45 2.06553 0.00000 0.00001 -0.00001 0.00000 2.06553 R46 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R47 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R48 2.90768 0.00000 0.00000 0.00000 0.00000 2.90768 R49 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R50 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1.91434 D169 -2.31671 0.00000 -0.00006 0.00007 0.00001 -2.31669 D170 -0.20908 0.00000 -0.00004 0.00005 0.00002 -0.20906 D171 -0.15098 0.00001 -0.00006 0.00008 0.00002 -0.15096 D172 1.90117 0.00000 -0.00006 0.00008 0.00002 1.90119 D173 -2.27439 0.00000 -0.00004 0.00006 0.00002 -2.27437 D174 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 D175 -0.27537 0.00000 0.00002 -0.00002 0.00000 -0.27538 D176 -2.35596 0.00000 0.00001 0.00000 0.00000 -2.35596 D177 -0.23549 0.00000 0.00001 0.00000 0.00001 -0.23548 D178 2.92428 0.00000 -0.00008 0.00007 -0.00002 2.92427 D179 -2.80201 0.00000 -0.00005 0.00005 0.00000 -2.80201 D180 -0.72924 0.00000 -0.00005 0.00005 0.00000 -0.72923 D181 1.41365 0.00000 -0.00005 0.00005 0.00000 1.41365 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001974 0.001800 NO RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-5.805642D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 4 16:07:46 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.839882 0.762464 0.971059 2 6 0 -3.290765 -0.999824 0.728893 3 6 0 -4.338548 -1.788454 -0.065227 4 6 0 -5.683739 -1.565175 0.650181 5 6 0 -5.856486 -0.116585 1.008204 6 1 0 -4.087864 -2.854205 0.000330 7 1 0 -6.475921 -1.878161 -0.044047 8 1 0 -6.828995 0.253719 1.313763 9 1 0 -3.402971 -1.282276 1.782492 10 8 0 -3.556466 0.413744 0.639910 11 8 0 -1.936832 -1.192048 0.427422 12 8 0 -4.445132 -1.434199 -1.429430 13 1 0 -4.031245 -0.563696 -1.589459 14 8 0 -5.676205 -2.414575 1.808780 15 1 0 -6.316883 -2.059509 2.444755 16 6 0 -5.082213 2.200662 1.370990 17 8 0 -4.200754 3.170933 1.078748 18 8 0 -6.081012 2.483652 1.997762 19 6 0 -3.151262 3.070868 0.097151 20 1 0 -2.277162 2.569630 0.515551 21 1 0 -3.481804 2.548117 -0.801110 22 1 0 -2.903929 4.105148 -0.148104 23 6 0 -0.607691 -0.476129 -1.484024 24 6 0 0.976965 -1.059576 0.250147 25 6 0 0.888900 -2.459202 -0.379919 26 6 0 -0.587204 -2.844035 -0.673183 27 6 0 -1.475024 -1.590432 -0.881642 28 1 0 -0.130135 -0.890455 -2.387817 29 1 0 1.272220 -3.184483 0.349666 30 1 0 -0.559381 -3.412526 -1.607673 31 1 0 -2.314864 -1.819408 -1.535081 32 1 0 0.467181 -1.069144 1.220308 33 8 0 0.399583 -0.052392 -0.561661 34 8 0 2.315747 -0.678512 0.585954 35 8 0 1.613139 -2.525496 -1.600647 36 1 0 2.544437 -2.708077 -1.361548 37 8 0 -1.135194 -3.690283 0.314030 38 1 0 -1.496458 -3.098692 0.997493 39 6 0 -1.451433 0.730442 -1.930691 40 8 0 -0.900199 1.928135 -2.127546 41 8 0 -2.640117 0.604407 -2.159277 42 6 0 0.518505 2.193081 -2.181209 43 1 0 1.051492 1.379494 -2.679927 44 1 0 0.604602 3.100444 -2.781144 45 1 0 0.918051 2.360314 -1.181459 46 6 0 3.921991 1.082657 0.432065 47 6 0 6.034374 -0.018263 0.374910 48 6 0 5.591797 -0.439232 -1.044458 49 6 0 4.155807 -0.976139 -1.043484 50 6 0 3.147934 0.014358 -0.359829 51 1 0 4.352752 1.786934 -0.284257 52 1 0 6.260703 -1.242317 -1.385117 53 1 0 3.865063 -1.115634 -2.088383 54 1 0 2.524928 0.500349 -1.105305 55 1 0 6.432123 -0.878047 0.924970 56 8 0 4.967178 0.455906 1.180805 57 8 0 7.026706 0.967874 0.192129 58 1 0 7.301178 1.288397 1.065919 59 8 0 5.612363 0.652755 -1.949858 60 1 0 6.395085 1.183874 -1.719891 61 8 0 4.123468 -2.258804 -0.411465 62 1 0 3.670680 -2.119151 0.441764 63 6 0 2.963657 1.927731 1.281602 64 8 0 2.849361 1.812681 2.610861 65 8 0 2.292171 2.754428 0.701242 66 6 0 3.376574 0.728838 3.397569 67 1 0 2.814095 0.769857 4.332208 68 1 0 3.214922 -0.229381 2.904642 69 1 0 4.439667 0.875020 3.594812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1755508 0.0536733 0.0488940 Leave Link 202 at Tue Feb 4 16:07:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5283.1995512456 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Tue Feb 4 16:07:46 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 1.04D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 610 611 611 611 617 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 16:07:47 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 16:07:47 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom1-160210/Gau-112118.chk" B after Tr= 0.000014 0.000039 0.000028 Rot= 1.000000 -0.000004 0.000003 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Feb 4 16:07:48 2014, MaxMem= 1048576000 cpu: 8.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16315913512 DIIS: error= 9.07D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16315913512 IErMin= 1 ErrMin= 9.07D-06 ErrMax= 9.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.346 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=4.97D-05 OVMax= 8.26D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 E= -2172.16315953632 Delta-E= -0.000000401197 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2172.16315953632 IErMin= 2 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.104D+01 Coeff: -0.424D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=3.33D-05 DE=-4.01D-07 OVMax= 3.11D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.87D-07 CP: 1.00D+00 1.06D+00 E= -2172.16315952808 Delta-E= 0.000000008235 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2172.16315953632 IErMin= 2 ErrMin= 2.32D-06 ErrMax= 5.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 5.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-01 0.708D+00 0.343D+00 Coeff: -0.508D-01 0.708D+00 0.343D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.58D-05 DE= 8.23D-09 OVMax= 2.57D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.40D-08 CP: 1.00D+00 1.08D+00 3.83D-01 E= -2172.16315954325 Delta-E= -0.000000015161 Rises=F Damp=F DIIS: error= 6.41D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16315954325 IErMin= 4 ErrMin= 6.41D-07 ErrMax= 6.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 5.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.206D+00 0.149D+00 0.662D+00 Coeff: -0.167D-01 0.206D+00 0.149D+00 0.662D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=2.64D-06 DE=-1.52D-08 OVMax= 3.35D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.08D+00 4.20D-01 8.01D-01 E= -2172.16315954354 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16315954354 IErMin= 5 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-11 BMatP= 2.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-02 0.578D-01 0.582D-01 0.404D+00 0.485D+00 Coeff: -0.530D-02 0.578D-01 0.582D-01 0.404D+00 0.485D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.13D-06 DE=-2.95D-10 OVMax= 9.42D-07 Cycle 6 Pass 1 IDiag 1: RMSU= 7.31D-09 CP: 1.00D+00 1.08D+00 4.24D-01 8.62D-01 6.41D-01 E= -2172.16315954326 Delta-E= 0.000000000282 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2172.16315954354 IErMin= 6 ErrMin= 4.00D-08 ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-12 BMatP= 7.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03-0.220D-02 0.625D-02 0.935D-01 0.210D+00 0.693D+00 Coeff: -0.157D-03-0.220D-02 0.625D-02 0.935D-01 0.210D+00 0.693D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.87D-09 MaxDP=3.50D-07 DE= 2.82D-10 OVMax= 5.77D-07 SCF Done: E(RB3LYP) = -2172.16315954 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0087 KE= 2.153490575775D+03 PE=-1.565351078472D+04 EE= 6.044657498154D+03 Leave Link 502 at Tue Feb 4 16:09:09 2014, MaxMem= 1048576000 cpu: 644.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Feb 4 16:09:10 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 4 16:09:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Feb 4 16:09:51 2014, MaxMem= 1048576000 cpu: 328.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.59623252D+00-8.90239813D-01 4.63632936D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001351 -0.000001677 0.000006251 2 6 0.000000542 0.000003473 -0.000000339 3 6 0.000001045 -0.000000100 -0.000000234 4 6 -0.000000679 0.000002072 -0.000001308 5 6 0.000000670 -0.000001423 0.000003404 6 1 0.000000419 0.000000371 -0.000001906 7 1 -0.000000123 0.000000118 0.000001655 8 1 0.000000774 -0.000000574 0.000003341 9 1 0.000001207 -0.000001831 0.000000147 10 8 -0.000000009 -0.000003459 0.000004170 11 8 -0.000000154 -0.000002392 0.000000653 12 8 0.000000707 0.000004097 -0.000000259 13 1 -0.000000103 0.000002233 0.000002900 14 8 0.000000955 -0.000003386 0.000001103 15 1 0.000000922 -0.000002108 0.000000653 16 6 -0.000006211 0.000002772 -0.000006508 17 8 0.000002732 -0.000002764 0.000010776 18 8 0.000004365 -0.000002875 0.000009839 19 6 -0.000001393 0.000001480 0.000004147 20 1 0.000000216 0.000000296 0.000004497 21 1 0.000000429 0.000002486 0.000005890 22 1 0.000000325 0.000000656 0.000006354 23 6 -0.000001123 0.000002875 0.000002462 24 6 0.000001537 -0.000001893 -0.000000723 25 6 -0.000001990 0.000001236 -0.000002736 26 6 0.000000351 -0.000000604 -0.000001961 27 6 -0.000000824 0.000004122 -0.000001161 28 1 -0.000001255 0.000002483 -0.000000947 29 1 0.000000143 -0.000000678 -0.000003915 30 1 -0.000000770 0.000001688 -0.000002953 31 1 -0.000000643 0.000001259 -0.000000655 32 1 0.000000714 -0.000001875 -0.000001063 33 8 0.000000571 -0.000000016 -0.000000639 34 8 -0.000000685 0.000002827 -0.000002091 35 8 -0.000003770 0.000002525 -0.000006054 36 1 -0.000000989 -0.000000337 -0.000003465 37 8 -0.000000670 -0.000001174 -0.000004699 38 1 0.000001526 -0.000000993 -0.000002937 39 6 -0.000001049 0.000000671 -0.000003455 40 8 -0.000000881 0.000002826 0.000006102 41 8 -0.000002916 -0.000002004 0.000002469 42 6 -0.000000521 0.000001564 0.000001003 43 1 -0.000001753 0.000003603 0.000001657 44 1 -0.000001092 0.000003552 0.000002844 45 1 -0.000000520 0.000001704 0.000001504 46 6 -0.000001961 -0.000003549 -0.000000907 47 6 0.000002739 -0.000001909 -0.000005455 48 6 0.000000229 0.000000512 -0.000002187 49 6 0.000001540 0.000003045 -0.000004431 50 6 -0.000001903 -0.000002983 0.000000758 51 1 -0.000000311 -0.000000217 -0.000000402 52 1 -0.000001093 0.000001156 -0.000004101 53 1 -0.000000511 0.000002573 -0.000003029 54 1 -0.000001134 0.000001520 -0.000000681 55 1 -0.000000296 -0.000001386 -0.000003757 56 8 -0.000001318 0.000000676 -0.000000085 57 8 0.000001173 -0.000000256 -0.000001213 58 1 0.000000168 -0.000001339 -0.000001651 59 8 -0.000002187 0.000000682 -0.000002141 60 1 -0.000001129 0.000000783 0.000000019 61 8 0.000001831 0.000000436 -0.000004162 62 1 0.000000570 0.000000421 -0.000003105 63 6 0.000007450 0.000002477 0.000005085 64 8 0.000001991 -0.000005567 -0.000001561 65 8 -0.000002241 -0.000001262 0.000002519 66 6 -0.000000465 -0.000003988 -0.000001020 67 1 0.000001868 -0.000005228 -0.000000071 68 1 0.000001748 -0.000003585 -0.000001423 69 1 0.000001859 -0.000003838 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010776 RMS 0.000002641 Leave Link 716 at Tue Feb 4 16:09:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012131 RMS 0.000002617 Search for a local minimum. Step number 3 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26169D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 DE= -2.48D-08 DEPred=-5.81D-08 R= 4.28D-01 Trust test= 4.28D-01 RLast= 5.71D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00256 0.00306 0.00311 0.00324 0.00501 Eigenvalues --- 0.00568 0.00603 0.00758 0.00820 0.00874 Eigenvalues --- 0.01034 0.01070 0.01107 0.01107 0.01156 Eigenvalues --- 0.01172 0.01192 0.01207 0.01217 0.01270 Eigenvalues --- 0.01291 0.01407 0.01415 0.01445 0.01447 Eigenvalues --- 0.01514 0.01546 0.01548 0.01687 0.01762 Eigenvalues --- 0.02305 0.02445 0.02497 0.02577 0.02983 Eigenvalues --- 0.02996 0.03178 0.03596 0.03969 0.04424 Eigenvalues --- 0.04477 0.04671 0.04673 0.04673 0.04758 Eigenvalues --- 0.04806 0.04913 0.04938 0.05025 0.05073 Eigenvalues --- 0.05204 0.05232 0.05457 0.05760 0.05907 Eigenvalues --- 0.06085 0.06095 0.06335 0.06380 0.06518 Eigenvalues --- 0.06696 0.06756 0.06792 0.06986 0.07042 Eigenvalues --- 0.07094 0.07218 0.07401 0.07966 0.08048 Eigenvalues --- 0.09153 0.09569 0.09605 0.09949 0.09992 Eigenvalues --- 0.10033 0.10690 0.10727 0.10728 0.10850 Eigenvalues --- 0.11012 0.11530 0.12697 0.13530 0.15054 Eigenvalues --- 0.15316 0.15419 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16761 Eigenvalues --- 0.16765 0.16918 0.17535 0.18520 0.19545 Eigenvalues --- 0.19567 0.19622 0.19956 0.19995 0.20158 Eigenvalues --- 0.20458 0.20492 0.23521 0.24980 0.24990 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25024 0.25670 0.26523 0.26526 0.27712 Eigenvalues --- 0.27863 0.28023 0.28066 0.28165 0.28645 Eigenvalues --- 0.28680 0.29024 0.31120 0.31416 0.33355 Eigenvalues --- 0.33761 0.33810 0.33921 0.34039 0.34066 Eigenvalues --- 0.34130 0.34191 0.34334 0.34408 0.34464 Eigenvalues --- 0.34467 0.34627 0.34656 0.34678 0.34689 Eigenvalues --- 0.34694 0.34744 0.34855 0.34865 0.34991 Eigenvalues --- 0.35243 0.35449 0.38136 0.38368 0.39011 Eigenvalues --- 0.39019 0.39119 0.39520 0.39682 0.39896 Eigenvalues --- 0.40053 0.40718 0.40845 0.40948 0.41333 Eigenvalues --- 0.42319 0.42663 0.43458 0.43840 0.43863 Eigenvalues --- 0.45563 0.48597 0.51641 0.51956 0.52175 Eigenvalues --- 0.52677 0.52678 0.53306 0.53366 0.54144 Eigenvalues --- 0.56525 0.57403 0.58787 0.96722 0.98598 Eigenvalues --- 0.98714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.08209681D-08. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -2.43D-08 SmlDif= 1.00D-05 RMS Error= 0.1350755891D-04 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.17279 0.07858 0.74863 Iteration 1 RMS(Cart)= 0.00016037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.07D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R2 2.58997 0.00000 0.00000 0.00000 0.00000 2.58998 R3 2.85785 0.00000 0.00000 0.00000 0.00000 2.85785 R4 2.89715 0.00000 0.00000 0.00000 0.00000 2.89715 R5 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R6 2.72323 0.00000 0.00000 0.00000 0.00000 2.72323 R7 2.64627 0.00000 0.00000 0.00000 0.00000 2.64627 R8 2.90993 0.00000 0.00000 0.00000 0.00000 2.90993 R9 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 R10 2.67108 0.00000 0.00000 0.00000 0.00000 2.67108 R11 2.83864 0.00000 0.00000 0.00000 0.00000 2.83864 R12 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 R13 2.71483 0.00000 -0.00001 0.00001 0.00000 2.71483 R14 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R15 2.72908 0.00000 0.00000 0.00000 0.00000 2.72909 R16 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 R17 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R18 2.53801 0.00000 0.00000 0.00000 0.00000 2.53801 R19 2.29158 0.00000 0.00000 0.00000 0.00000 2.29158 R20 2.72211 0.00000 0.00000 0.00000 0.00000 2.72211 R21 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R22 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R23 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R24 2.90108 -0.00001 0.00000 0.00000 0.00000 2.90108 R25 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 R26 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R27 2.90749 0.00000 0.00001 -0.00001 0.00000 2.90749 R28 2.90532 0.00000 0.00001 0.00000 0.00000 2.90532 R29 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R30 2.67703 0.00000 0.00000 0.00000 0.00000 2.67703 R31 2.70588 0.00000 0.00000 0.00000 0.00000 2.70588 R32 2.93546 0.00000 0.00000 0.00000 0.00000 2.93546 R33 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R34 2.68520 0.00000 -0.00001 0.00001 0.00000 2.68520 R35 2.92950 0.00000 0.00000 0.00000 0.00000 2.92950 R36 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R37 2.66647 0.00000 0.00000 0.00000 0.00000 2.66647 R38 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R39 2.71694 0.00000 0.00001 -0.00001 0.00000 2.71694 R40 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 R41 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R42 2.51914 0.00000 0.00000 0.00000 0.00000 2.51914 R43 2.29981 0.00000 0.00000 0.00000 0.00000 2.29981 R44 2.72920 0.00000 0.00000 0.00000 0.00000 2.72920 R45 2.06553 0.00000 0.00001 -0.00001 0.00000 2.06553 R46 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R47 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R48 2.90768 0.00000 0.00000 0.00000 0.00000 2.90768 R49 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 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-3.05197 D78 1.09401 0.00000 -0.00002 0.00000 -0.00001 1.09400 D79 3.10315 0.00000 -0.00001 -0.00001 -0.00002 3.10313 D80 1.06014 0.00000 -0.00001 -0.00001 -0.00002 1.06012 D81 -1.07708 0.00000 -0.00002 0.00000 -0.00002 -1.07710 D82 0.43424 0.00000 -0.00001 0.00003 0.00001 0.43425 D83 -1.68473 0.00000 -0.00002 0.00003 0.00002 -1.68471 D84 2.64336 0.00001 -0.00002 0.00005 0.00002 2.64338 D85 1.57127 0.00000 0.00006 -0.00002 0.00003 1.57131 D86 -2.65520 0.00000 0.00006 -0.00003 0.00003 -2.65517 D87 -0.63605 0.00000 0.00006 -0.00003 0.00003 -0.63602 D88 0.45355 0.00000 0.00003 -0.00003 -0.00001 0.45354 D89 2.50977 0.00000 0.00002 -0.00003 -0.00001 2.50976 D90 -1.73837 0.00000 0.00001 -0.00002 -0.00001 -1.73838 D91 2.50649 0.00000 0.00003 -0.00003 -0.00001 2.50649 D92 -1.72047 0.00000 0.00002 -0.00003 -0.00001 -1.72048 D93 0.31457 0.00000 0.00001 -0.00002 -0.00001 0.31457 D94 -1.68358 0.00000 0.00003 -0.00004 -0.00001 -1.68359 D95 0.37264 0.00000 0.00002 -0.00003 -0.00001 0.37263 D96 2.40769 0.00000 0.00001 -0.00002 -0.00001 2.40768 D97 1.47149 0.00000 0.00000 0.00002 0.00002 1.47151 D98 -2.67983 0.00000 -0.00001 0.00002 0.00002 -2.67982 D99 -0.63296 0.00000 -0.00001 0.00002 0.00001 -0.63295 D100 -1.52522 0.00000 -0.00002 0.00003 0.00002 -1.52521 D101 0.53301 0.00000 -0.00002 0.00004 0.00002 0.53303 D102 2.65441 0.00000 -0.00002 0.00004 0.00002 2.65443 D103 2.73601 0.00000 -0.00001 0.00003 0.00002 2.73603 D104 -1.48894 0.00000 -0.00001 0.00003 0.00002 -1.48892 D105 0.63246 0.00000 -0.00002 0.00004 0.00002 0.63247 D106 0.68377 0.00000 -0.00002 0.00003 0.00002 0.68378 D107 2.74200 0.00000 -0.00002 0.00004 0.00002 2.74202 D108 -1.41979 0.00000 -0.00002 0.00004 0.00001 -1.41977 D109 1.53151 0.00000 0.00003 -0.00003 -0.00001 1.53151 D110 -0.66772 0.00000 0.00002 -0.00003 0.00000 -0.66772 D111 -2.73534 0.00000 0.00002 -0.00002 -0.00001 -2.73534 D112 2.44148 0.00000 -0.00001 0.00001 -0.00001 2.44147 D113 -1.75631 0.00000 -0.00001 0.00000 -0.00001 -1.75632 D114 0.37743 0.00000 -0.00001 0.00001 0.00000 0.37743 D115 0.19612 0.00000 -0.00001 0.00003 0.00002 0.19614 D116 -2.90219 0.00000 -0.00002 0.00006 0.00004 -2.90216 D117 0.65016 0.00000 0.00008 -0.00008 -0.00001 0.65015 D118 2.70403 0.00000 0.00008 -0.00008 -0.00001 2.70402 D119 -1.50503 0.00000 0.00009 -0.00010 -0.00001 -1.50504 D120 -2.88424 0.00000 0.00005 -0.00003 0.00001 -2.88422 D121 1.30336 0.00000 0.00004 -0.00003 0.00001 1.30337 D122 -0.81742 0.00000 0.00003 -0.00002 0.00001 -0.81741 D123 1.31545 0.00000 0.00004 -0.00003 0.00001 1.31547 D124 -0.78014 0.00000 0.00004 -0.00003 0.00001 -0.78013 D125 -2.90091 0.00000 0.00003 -0.00002 0.00001 -2.90090 D126 -0.89330 0.00000 0.00004 -0.00003 0.00002 -0.89329 D127 -2.98889 0.00000 0.00004 -0.00003 0.00001 -2.98888 D128 1.17352 0.00000 0.00003 -0.00002 0.00001 1.17353 D129 1.24272 0.00000 0.00001 -0.00001 0.00000 1.24272 D130 -0.82172 0.00000 0.00000 0.00000 0.00000 -0.82172 D131 -2.86580 0.00000 -0.00001 0.00001 0.00000 -2.86580 D132 1.84693 0.00000 -0.00001 -0.00007 -0.00007 1.84686 D133 -1.31249 0.00000 0.00004 -0.00005 -0.00001 -1.31250 D134 -2.40993 0.00000 0.00000 -0.00007 -0.00007 -2.41000 D135 0.71384 0.00000 0.00005 -0.00006 -0.00001 0.71383 D136 -0.31611 0.00000 0.00001 -0.00008 -0.00007 -0.31619 D137 2.80765 0.00000 0.00006 -0.00007 -0.00001 2.80764 D138 1.49887 0.00000 -0.00001 0.00000 0.00000 1.49887 D139 -0.57432 0.00000 -0.00001 0.00001 0.00000 -0.57433 D140 -2.70800 0.00000 -0.00002 0.00002 0.00000 -2.70800 D141 -0.54287 0.00000 0.00002 -0.00001 0.00000 -0.54287 D142 -2.61606 0.00000 0.00001 -0.00001 0.00000 -2.61606 D143 1.53345 0.00000 0.00000 0.00000 0.00000 1.53345 D144 -2.68505 0.00000 0.00001 -0.00001 0.00000 -2.68505 D145 1.52495 0.00000 0.00000 0.00000 0.00000 1.52495 D146 -0.60872 0.00000 -0.00001 0.00001 0.00000 -0.60872 D147 -0.52273 0.00000 -0.00004 0.00004 0.00000 -0.52273 D148 -2.62569 0.00000 -0.00002 0.00002 0.00000 -2.62569 D149 1.56227 0.00000 -0.00003 0.00003 0.00000 1.56227 D150 3.09583 0.00000 0.00002 -0.00002 0.00000 3.09582 D151 -1.09287 0.00000 0.00002 -0.00002 0.00000 -1.09288 D152 0.93428 0.00000 0.00002 -0.00002 0.00000 0.93427 D153 0.91372 0.00000 0.00003 -0.00002 0.00001 0.91372 D154 3.00219 0.00000 0.00003 -0.00003 0.00001 3.00219 D155 -1.24980 0.00000 0.00004 -0.00003 0.00001 -1.24979 D156 2.98381 0.00000 0.00004 -0.00003 0.00001 2.98382 D157 -1.21090 0.00000 0.00004 -0.00003 0.00001 -1.21090 D158 0.82029 0.00000 0.00005 -0.00004 0.00001 0.82030 D159 -1.21803 0.00000 0.00004 -0.00003 0.00001 -1.21802 D160 0.87044 0.00000 0.00004 -0.00004 0.00001 0.87045 D161 2.90164 0.00000 0.00005 -0.00004 0.00001 2.90165 D162 0.66575 0.00000 0.00004 -0.00004 0.00000 0.66575 D163 2.79118 0.00000 0.00002 -0.00003 -0.00001 2.79117 D164 -1.43956 0.00000 0.00002 -0.00003 -0.00001 -1.43957 D165 -2.30057 0.00000 -0.00005 0.00004 -0.00001 -2.30058 D166 -0.24842 0.00000 -0.00005 0.00004 -0.00001 -0.24844 D167 1.85920 0.00000 -0.00004 0.00002 -0.00001 1.85919 D168 1.91434 0.00000 -0.00005 0.00004 -0.00001 1.91433 D169 -2.31669 0.00000 -0.00006 0.00005 -0.00001 -2.31670 D170 -0.20906 0.00000 -0.00004 0.00003 -0.00001 -0.20908 D171 -0.15096 0.00000 -0.00006 0.00005 -0.00001 -0.15097 D172 1.90119 0.00000 -0.00007 0.00005 -0.00001 1.90118 D173 -2.27437 0.00000 -0.00005 0.00004 -0.00002 -2.27438 D174 1.90180 0.00000 0.00000 0.00000 -0.00001 1.90180 D175 -0.27538 0.00000 0.00001 -0.00002 -0.00001 -0.27538 D176 -2.35596 0.00000 0.00000 -0.00001 -0.00001 -2.35597 D177 -0.23548 0.00000 0.00000 0.00003 0.00003 -0.23545 D178 2.92427 0.00000 -0.00005 0.00002 -0.00004 2.92423 D179 -2.80201 0.00000 -0.00004 0.00005 0.00001 -2.80200 D180 -0.72923 0.00000 -0.00004 0.00005 0.00001 -0.72923 D181 1.41365 0.00000 -0.00004 0.00005 0.00001 1.41366 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-7.080031D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3445 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3706 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5123 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5331 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0966 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4411 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5399 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0968 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4135 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5021 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0988 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4366 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0846 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4442 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9771 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9701 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3431 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2127 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4405 -DE/DX = 0.0 ! ! R21 R(19,20) 1.091 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0906 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0914 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5352 -DE/DX = 0.0 ! ! R25 R(23,28) 1.103 -DE/DX = 0.0 ! ! R26 R(23,33) 1.43 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5386 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5374 -DE/DX = 0.0 ! ! R29 R(24,32) 1.096 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4166 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4319 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5534 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0978 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4209 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5502 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0942 -DE/DX = 0.0 ! ! R37 R(26,37) 1.411 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0885 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4377 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9787 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9735 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3331 -DE/DX = 0.0 ! ! R43 R(39,41) 1.217 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4442 -DE/DX = 0.0 ! ! R45 R(42,43) 1.093 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0912 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0895 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5387 -DE/DX = 0.0 ! ! R49 R(46,51) 1.093 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4303 -DE/DX = 0.0 ! ! R51 R(46,63) 1.5344 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5452 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0954 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4189 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4109 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5331 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0993 -DE/DX = 0.0 ! ! R58 R(48,59) 1.4187 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5698 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0935 -DE/DX = 0.0 ! ! R61 R(49,61) 1.4303 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0863 -DE/DX = 0.0 ! ! R63 R(57,58) 0.9703 -DE/DX = 0.0 ! ! R64 R(59,60) 0.9735 -DE/DX = 0.0 ! ! R65 R(61,62) 0.976 -DE/DX = 0.0 ! ! R66 R(63,64) 1.3391 -DE/DX = 0.0 ! ! R67 R(63,65) 1.2129 -DE/DX = 0.0 ! ! R68 R(64,66) 1.4393 -DE/DX = 0.0 ! ! R69 R(66,67) 1.0916 -DE/DX = 0.0 ! ! R70 R(66,68) 1.0896 -DE/DX = 0.0 ! ! R71 R(66,69) 1.0911 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.256 -DE/DX = 0.0 ! ! A2 A(5,1,16) 119.5588 -DE/DX = 0.0 ! ! A3 A(10,1,16) 117.1238 -DE/DX = 0.0 ! ! A4 A(3,2,9) 107.1729 -DE/DX = 0.0 ! ! A5 A(3,2,10) 110.2788 -DE/DX = 0.0 ! ! A6 A(3,2,11) 118.5981 -DE/DX = 0.0 ! ! A7 A(9,2,10) 107.0452 -DE/DX = 0.0 ! ! A8 A(9,2,11) 105.6896 -DE/DX = 0.0 ! ! A9 A(10,2,11) 107.4349 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.3676 -DE/DX = 0.0 ! ! A11 A(2,3,6) 108.2204 -DE/DX = 0.0 ! ! A12 A(2,3,12) 114.995 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.2274 -DE/DX = 0.0 ! ! A14 A(4,3,12) 110.254 -DE/DX = 0.0 ! ! A15 A(6,3,12) 108.5695 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.5498 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.1552 -DE/DX = 0.0 ! ! A18 A(3,4,14) 106.5211 -DE/DX = 0.0 ! ! A19 A(5,4,7) 110.0201 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.2443 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.1749 -DE/DX = 0.0 ! ! A22 A(1,5,4) 122.4781 -DE/DX = 0.0 ! ! A23 A(1,5,8) 117.5528 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.9689 -DE/DX = 0.0 ! ! A25 A(1,10,2) 114.0364 -DE/DX = 0.0 ! ! A26 A(2,11,27) 122.8325 -DE/DX = 0.0 ! ! A27 A(3,12,13) 110.4519 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.9902 -DE/DX = 0.0 ! ! A29 A(1,16,17) 121.6226 -DE/DX = 0.0 ! ! A30 A(1,16,18) 119.3796 -DE/DX = 0.0 ! ! A31 A(17,16,18) 118.9759 -DE/DX = 0.0 ! ! A32 A(16,17,19) 125.1879 -DE/DX = 0.0 ! ! A33 A(17,19,20) 110.7504 -DE/DX = 0.0 ! ! A34 A(17,19,21) 111.9465 -DE/DX = 0.0 ! ! A35 A(17,19,22) 104.6207 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.7837 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.8769 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.7461 -DE/DX = 0.0 ! ! A39 A(27,23,28) 107.0664 -DE/DX = 0.0 ! ! A40 A(27,23,33) 111.0969 -DE/DX = 0.0 ! ! A41 A(27,23,39) 111.9194 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.564 -DE/DX = 0.0 ! ! A43 A(28,23,39) 107.1056 -DE/DX = 0.0 ! ! A44 A(33,23,39) 109.9473 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.1583 -DE/DX = 0.0 ! ! A46 A(25,24,33) 112.8956 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.0752 -DE/DX = 0.0 ! ! A48 A(32,24,33) 108.8987 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.2746 -DE/DX = 0.0 ! ! A50 A(33,24,34) 109.0418 -DE/DX = 0.0 ! ! A51 A(24,25,26) 110.9366 -DE/DX = 0.0 ! ! A52 A(24,25,29) 108.0036 -DE/DX = 0.0 ! ! A53 A(24,25,35) 111.4291 -DE/DX = 0.0 ! ! A54 A(26,25,29) 107.0726 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.0945 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.2315 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.6702 -DE/DX = 0.0 ! ! A58 A(25,26,30) 105.4139 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.6769 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.6547 -DE/DX = 0.0 ! ! A61 A(27,26,37) 110.8944 -DE/DX = 0.0 ! ! A62 A(30,26,37) 107.2059 -DE/DX = 0.0 ! ! A63 A(11,27,23) 109.64 -DE/DX = 0.0 ! ! A64 A(11,27,26) 106.5182 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.8222 -DE/DX = 0.0 ! ! A66 A(23,27,26) 108.431 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.6743 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.6404 -DE/DX = 0.0 ! ! A69 A(23,33,24) 116.49 -DE/DX = 0.0 ! ! A70 A(24,34,50) 121.0078 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.489 -DE/DX = 0.0 ! ! A72 A(26,37,38) 105.716 -DE/DX = 0.0 ! ! A73 A(23,39,40) 121.3778 -DE/DX = 0.0 ! ! A74 A(23,39,41) 120.5934 -DE/DX = 0.0 ! ! A75 A(40,39,41) 117.9818 -DE/DX = 0.0 ! ! A76 A(39,40,42) 125.2052 -DE/DX = 0.0 ! ! A77 A(40,42,43) 111.0638 -DE/DX = 0.0 ! ! A78 A(40,42,44) 104.5064 -DE/DX = 0.0 ! ! A79 A(40,42,45) 110.7501 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.2458 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.7383 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.3607 -DE/DX = 0.0 ! ! A83 A(50,46,51) 107.9591 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.4379 -DE/DX = 0.0 ! ! A85 A(50,46,63) 110.6797 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.72 -DE/DX = 0.0 ! ! A87 A(51,46,63) 104.7218 -DE/DX = 0.0 ! ! A88 A(56,46,63) 114.0733 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.5735 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.412 -DE/DX = 0.0 ! ! A91 A(48,47,57) 105.8349 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.4887 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.9933 -DE/DX = 0.0 ! ! A94 A(56,47,57) 111.6548 -DE/DX = 0.0 ! ! A95 A(47,48,49) 111.291 -DE/DX = 0.0 ! ! A96 A(47,48,52) 108.0229 -DE/DX = 0.0 ! ! A97 A(47,48,59) 111.8622 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.3188 -DE/DX = 0.0 ! ! A99 A(49,48,59) 106.4724 -DE/DX = 0.0 ! ! A100 A(52,48,59) 110.8383 -DE/DX = 0.0 ! ! A101 A(48,49,50) 112.3758 -DE/DX = 0.0 ! ! A102 A(48,49,53) 107.044 -DE/DX = 0.0 ! ! A103 A(48,49,61) 109.6046 -DE/DX = 0.0 ! ! A104 A(50,49,53) 109.0215 -DE/DX = 0.0 ! ! A105 A(50,49,61) 111.0319 -DE/DX = 0.0 ! ! A106 A(53,49,61) 107.567 -DE/DX = 0.0 ! ! A107 A(34,50,46) 106.6915 -DE/DX = 0.0 ! ! A108 A(34,50,49) 110.7342 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.577 -DE/DX = 0.0 ! ! A110 A(46,50,49) 109.8299 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.3345 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.5873 -DE/DX = 0.0 ! ! A113 A(46,56,47) 113.4985 -DE/DX = 0.0 ! ! A114 A(47,57,58) 108.2498 -DE/DX = 0.0 ! ! A115 A(48,59,60) 106.3111 -DE/DX = 0.0 ! ! A116 A(49,61,62) 105.5736 -DE/DX = 0.0 ! ! A117 A(46,63,64) 123.7513 -DE/DX = 0.0 ! ! A118 A(46,63,65) 117.1452 -DE/DX = 0.0 ! ! A119 A(64,63,65) 119.0958 -DE/DX = 0.0 ! ! A120 A(63,64,66) 125.1698 -DE/DX = 0.0 ! ! A121 A(64,66,67) 104.5338 -DE/DX = 0.0 ! ! A122 A(64,66,68) 111.1376 -DE/DX = 0.0 ! ! A123 A(64,66,69) 110.7827 -DE/DX = 0.0 ! ! A124 A(67,66,68) 110.1165 -DE/DX = 0.0 ! ! A125 A(67,66,69) 110.0135 -DE/DX = 0.0 ! ! A126 A(68,66,69) 110.1301 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -1.7524 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) 178.0525 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) -178.8201 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) 0.9848 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -17.8373 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 159.2968 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) -165.1523 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) 16.5674 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) 17.6026 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) -160.6776 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 50.6182 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -65.4786 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 172.9628 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -65.5662 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 178.3371 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 56.7784 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 170.0147 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 53.918 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -67.6407 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 52.1952 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -64.069 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) -177.1951 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) 27.8325 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) 147.9935 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) -97.9683 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 44.5872 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 164.4788 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -77.6133 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 160.6793 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -79.4292 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 38.4788 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -80.7077 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 39.1838 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 157.0918 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -17.3447 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 102.8829 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -138.7136 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -13.8151 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 166.3846 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -131.97 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 48.2297 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 104.9639 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -74.8364 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 158.2267 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 37.1029 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -85.8761 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 116.1557 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -126.7166 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) -6.3088 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) 17.0984 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) -164.6145 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -82.9578 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 39.9228 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) 158.7096 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 169.8235 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 53.9024 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -67.6241 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 50.2269 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -65.6942 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 172.7793 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -73.0992 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 170.9797 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 49.4532 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 36.5047 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -81.5908 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 160.9541 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 161.0974 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -21.4466 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -81.8489 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 95.6071 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 37.1248 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -145.4192 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 63.4523 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -53.6036 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -176.057 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -57.8085 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -174.8645 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 62.6822 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) 177.7974 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 60.7415 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -61.7119 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 24.8801 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -96.5278 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 151.4534 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) 90.0274 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -152.1315 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) -36.443 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 25.9864 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 143.7991 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -99.6013 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 143.6114 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -98.5759 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 18.0237 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -96.462 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 21.3508 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 137.9503 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 84.3104 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -153.5431 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -36.2662 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -87.3888 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 30.5393 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 152.0865 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 156.7618 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -85.3101 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 36.2371 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 39.1769 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 157.1049 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -81.3479 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 87.7492 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -38.2576 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -156.7233 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 139.8863 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -100.6293 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 21.6251 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 11.237 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) -166.2834 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) 37.2513 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 154.9295 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) -86.232 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -165.2546 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 74.6769 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -46.8346 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 75.3699 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -44.6986 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -166.2101 -DE/DX = 0.0 ! ! D126 D(63,46,50,34) -51.1824 -DE/DX = 0.0 ! ! D127 D(63,46,50,49) -171.2509 -DE/DX = 0.0 ! ! D128 D(63,46,50,54) 67.2376 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 71.2028 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -47.0811 -DE/DX = 0.0 ! ! D131 D(63,46,56,47) -164.1985 -DE/DX = 0.0 ! ! D132 D(50,46,63,64) 105.8212 -DE/DX = 0.0 ! ! D133 D(50,46,63,65) -75.2001 -DE/DX = 0.0 ! ! D134 D(51,46,63,64) -138.0788 -DE/DX = 0.0 ! ! D135 D(51,46,63,65) 40.8999 -DE/DX = 0.0 ! ! D136 D(56,46,63,64) -18.1119 -DE/DX = 0.0 ! ! D137 D(56,46,63,65) 160.8668 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 85.8788 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -32.9064 -DE/DX = 0.0 ! ! D140 D(55,47,48,59) -155.1567 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -31.1043 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -149.8895 -DE/DX = 0.0 ! ! D143 D(56,47,48,59) 87.8602 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -153.8418 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 87.3731 -DE/DX = 0.0 ! ! D146 D(57,47,48,59) -34.8772 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -29.9501 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -150.4409 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 89.5114 -DE/DX = 0.0 ! ! D150 D(48,47,57,58) 177.3779 -DE/DX = 0.0 ! ! D151 D(55,47,57,58) -62.617 -DE/DX = 0.0 ! ! D152 D(56,47,57,58) 53.5302 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 52.3521 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 172.0127 -DE/DX = 0.0 ! ! D155 D(47,48,49,61) -71.6085 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 170.9598 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -69.3796 -DE/DX = 0.0 ! ! D158 D(52,48,49,61) 46.9993 -DE/DX = 0.0 ! ! D159 D(59,48,49,50) -69.7879 -DE/DX = 0.0 ! ! D160 D(59,48,49,53) 49.8727 -DE/DX = 0.0 ! ! D161 D(59,48,49,61) 166.2516 -DE/DX = 0.0 ! ! D162 D(47,48,59,60) 38.1448 -DE/DX = 0.0 ! ! D163 D(49,48,59,60) 159.9227 -DE/DX = 0.0 ! ! D164 D(52,48,59,60) -82.4807 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -131.8131 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -14.2337 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 106.5245 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 109.6839 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -132.7367 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -11.9785 -DE/DX = 0.0 ! ! D171 D(61,49,50,34) -8.6492 -DE/DX = 0.0 ! ! D172 D(61,49,50,46) 108.9302 -DE/DX = 0.0 ! ! D173 D(61,49,50,54) -130.3116 -DE/DX = 0.0 ! ! D174 D(48,49,61,62) 108.9654 -DE/DX = 0.0 ! ! D175 D(50,49,61,62) -15.7778 -DE/DX = 0.0 ! ! D176 D(53,49,61,62) -134.9867 -DE/DX = 0.0 ! ! D177 D(46,63,64,66) -13.492 -DE/DX = 0.0 ! ! D178 D(65,63,64,66) 167.5481 -DE/DX = 0.0 ! ! D179 D(63,64,66,67) -160.5433 -DE/DX = 0.0 ! ! D180 D(63,64,66,68) -41.782 -DE/DX = 0.0 ! ! D181 D(63,64,66,69) 80.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 67 0.000 Angstoms. Leave Link 103 at Tue Feb 4 16:09:51 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.839882 0.762464 0.971059 2 6 0 -3.290765 -0.999824 0.728893 3 6 0 -4.338548 -1.788454 -0.065227 4 6 0 -5.683739 -1.565175 0.650181 5 6 0 -5.856486 -0.116585 1.008204 6 1 0 -4.087864 -2.854205 0.000330 7 1 0 -6.475921 -1.878161 -0.044047 8 1 0 -6.828995 0.253719 1.313763 9 1 0 -3.402971 -1.282276 1.782492 10 8 0 -3.556466 0.413744 0.639910 11 8 0 -1.936832 -1.192048 0.427422 12 8 0 -4.445132 -1.434199 -1.429430 13 1 0 -4.031245 -0.563696 -1.589459 14 8 0 -5.676205 -2.414575 1.808780 15 1 0 -6.316883 -2.059509 2.444755 16 6 0 -5.082213 2.200662 1.370990 17 8 0 -4.200754 3.170933 1.078748 18 8 0 -6.081012 2.483652 1.997762 19 6 0 -3.151262 3.070868 0.097151 20 1 0 -2.277162 2.569630 0.515551 21 1 0 -3.481804 2.548117 -0.801110 22 1 0 -2.903929 4.105148 -0.148104 23 6 0 -0.607691 -0.476129 -1.484024 24 6 0 0.976965 -1.059576 0.250147 25 6 0 0.888900 -2.459202 -0.379919 26 6 0 -0.587204 -2.844035 -0.673183 27 6 0 -1.475024 -1.590432 -0.881642 28 1 0 -0.130135 -0.890455 -2.387817 29 1 0 1.272220 -3.184483 0.349666 30 1 0 -0.559381 -3.412526 -1.607673 31 1 0 -2.314864 -1.819408 -1.535081 32 1 0 0.467181 -1.069144 1.220308 33 8 0 0.399583 -0.052392 -0.561661 34 8 0 2.315747 -0.678512 0.585954 35 8 0 1.613139 -2.525496 -1.600647 36 1 0 2.544437 -2.708077 -1.361548 37 8 0 -1.135194 -3.690283 0.314030 38 1 0 -1.496458 -3.098692 0.997493 39 6 0 -1.451433 0.730442 -1.930691 40 8 0 -0.900199 1.928135 -2.127546 41 8 0 -2.640117 0.604407 -2.159277 42 6 0 0.518505 2.193081 -2.181209 43 1 0 1.051492 1.379494 -2.679927 44 1 0 0.604602 3.100444 -2.781144 45 1 0 0.918051 2.360314 -1.181459 46 6 0 3.921991 1.082657 0.432065 47 6 0 6.034374 -0.018263 0.374910 48 6 0 5.591797 -0.439232 -1.044458 49 6 0 4.155807 -0.976139 -1.043484 50 6 0 3.147934 0.014358 -0.359829 51 1 0 4.352752 1.786934 -0.284257 52 1 0 6.260703 -1.242317 -1.385117 53 1 0 3.865063 -1.115634 -2.088383 54 1 0 2.524928 0.500349 -1.105305 55 1 0 6.432123 -0.878047 0.924970 56 8 0 4.967178 0.455906 1.180805 57 8 0 7.026706 0.967874 0.192129 58 1 0 7.301178 1.288397 1.065919 59 8 0 5.612363 0.652755 -1.949858 60 1 0 6.395085 1.183874 -1.719891 61 8 0 4.123468 -2.258804 -0.411465 62 1 0 3.670680 -2.119151 0.441764 63 6 0 2.963657 1.927731 1.281602 64 8 0 2.849361 1.812681 2.610861 65 8 0 2.292171 2.754428 0.701242 66 6 0 3.376574 0.728838 3.397569 67 1 0 2.814095 0.769857 4.332208 68 1 0 3.214922 -0.229381 2.904642 69 1 0 4.439667 0.875020 3.594812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1755508 0.0536733 0.0488940 Leave Link 202 at Tue Feb 4 16:09:51 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21238 -19.20336 -19.19875 -19.19584 -19.19494 Alpha occ. eigenvalues -- -19.19383 -19.19171 -19.19149 -19.18700 -19.18194 Alpha occ. eigenvalues -- -19.16898 -19.16032 -19.15999 -19.15864 -19.15501 Alpha occ. eigenvalues -- -19.14619 -19.14423 -19.12469 -10.34516 -10.33368 Alpha occ. eigenvalues -- -10.31779 -10.31675 -10.31439 -10.31197 -10.28355 Alpha occ. eigenvalues -- -10.27434 -10.27303 -10.26924 -10.26668 -10.26469 Alpha occ. eigenvalues -- -10.26392 -10.25575 -10.25512 -10.25208 -10.25155 Alpha occ. eigenvalues -- -10.24807 -10.24751 -10.22912 -10.19525 -1.12505 Alpha occ. eigenvalues -- -1.11641 -1.11016 -1.10473 -1.10166 -1.08852 Alpha occ. eigenvalues -- -1.06693 -1.05791 -1.04822 -1.03934 -1.03807 Alpha occ. eigenvalues -- -1.03670 -1.03468 -1.02959 -1.02747 -1.02586 Alpha occ. eigenvalues -- -1.01764 -1.00722 -0.82419 -0.81770 -0.79898 Alpha occ. eigenvalues -- -0.78921 -0.77730 -0.77190 -0.74533 -0.74055 Alpha occ. eigenvalues -- -0.71996 -0.70103 -0.69782 -0.69500 -0.66615 Alpha occ. eigenvalues -- -0.66388 -0.64973 -0.61467 -0.60318 -0.59799 Alpha occ. eigenvalues -- -0.58912 -0.57752 -0.56964 -0.56810 -0.56649 Alpha occ. eigenvalues -- -0.56199 -0.55882 -0.55004 -0.54021 -0.53997 Alpha occ. eigenvalues -- -0.53019 -0.52457 -0.51960 -0.51844 -0.51080 Alpha occ. eigenvalues -- -0.50534 -0.50135 -0.49585 -0.49309 -0.49200 Alpha occ. eigenvalues -- -0.48418 -0.48264 -0.47857 -0.46996 -0.46763 Alpha occ. eigenvalues -- -0.46369 -0.45702 -0.45522 -0.45057 -0.44684 Alpha occ. eigenvalues -- -0.44373 -0.43789 -0.43346 -0.43051 -0.42737 Alpha occ. eigenvalues -- -0.42672 -0.42521 -0.41520 -0.41290 -0.41010 Alpha occ. eigenvalues -- -0.40232 -0.39810 -0.39585 -0.38975 -0.37895 Alpha occ. eigenvalues -- -0.37471 -0.37337 -0.37139 -0.36921 -0.36359 Alpha occ. eigenvalues -- -0.36043 -0.35774 -0.35558 -0.34484 -0.34078 Alpha occ. eigenvalues -- -0.33523 -0.32982 -0.32787 -0.32206 -0.31716 Alpha occ. eigenvalues -- -0.31266 -0.31085 -0.30503 -0.30360 -0.30075 Alpha occ. eigenvalues -- -0.29661 -0.29191 -0.28962 -0.28543 -0.28178 Alpha occ. eigenvalues -- -0.27895 -0.27060 -0.26578 -0.26293 -0.24110 Alpha virt. eigenvalues -- -0.03975 -0.02252 -0.00956 0.03109 0.03902 Alpha virt. eigenvalues -- 0.05421 0.06437 0.06643 0.07658 0.08237 Alpha virt. eigenvalues -- 0.08795 0.09077 0.09380 0.09405 0.10197 Alpha virt. eigenvalues -- 0.10727 0.11086 0.11159 0.11436 0.11707 Alpha virt. eigenvalues -- 0.12529 0.13024 0.13233 0.13280 0.13886 Alpha virt. eigenvalues -- 0.14015 0.14303 0.14843 0.15110 0.15438 Alpha virt. eigenvalues -- 0.15506 0.15701 0.16274 0.16389 0.16647 Alpha virt. eigenvalues -- 0.17109 0.17199 0.17968 0.18088 0.18236 Alpha virt. eigenvalues -- 0.18736 0.18752 0.19053 0.19631 0.19810 Alpha virt. eigenvalues -- 0.19878 0.20210 0.20555 0.21327 0.22126 Alpha virt. eigenvalues -- 0.22358 0.22631 0.23311 0.23653 0.24157 Alpha virt. eigenvalues -- 0.24603 0.24730 0.26249 0.27085 0.27518 Alpha virt. eigenvalues -- 0.28310 0.29445 0.30870 0.31099 0.31476 Alpha virt. eigenvalues -- 0.32487 0.33767 0.34950 0.35928 0.36324 Alpha virt. eigenvalues -- 0.36684 0.38749 0.39245 0.40883 0.43129 Alpha virt. eigenvalues -- 0.45145 0.46227 0.47891 0.48182 0.49307 Alpha virt. eigenvalues -- 0.50126 0.50801 0.50950 0.51757 0.51916 Alpha virt. eigenvalues -- 0.52153 0.53018 0.53155 0.53587 0.53873 Alpha virt. eigenvalues -- 0.54398 0.55277 0.55543 0.56447 0.56683 Alpha virt. eigenvalues -- 0.57260 0.57488 0.57774 0.57901 0.58614 Alpha virt. eigenvalues -- 0.58851 0.59214 0.59296 0.59940 0.60554 Alpha virt. eigenvalues -- 0.61091 0.62011 0.62146 0.62280 0.62985 Alpha virt. eigenvalues -- 0.64088 0.64633 0.65160 0.65284 0.66131 Alpha virt. eigenvalues -- 0.66640 0.67085 0.67600 0.68623 0.68911 Alpha virt. eigenvalues -- 0.69447 0.70528 0.70935 0.72029 0.72344 Alpha virt. eigenvalues -- 0.73132 0.73374 0.74200 0.74511 0.75593 Alpha virt. eigenvalues -- 0.76762 0.77058 0.77719 0.78351 0.78574 Alpha virt. eigenvalues -- 0.79169 0.79503 0.79975 0.80473 0.80794 Alpha virt. eigenvalues -- 0.81190 0.81623 0.82671 0.83024 0.83868 Alpha virt. eigenvalues -- 0.84043 0.84496 0.84701 0.85067 0.85632 Alpha virt. eigenvalues -- 0.85808 0.86015 0.86285 0.86718 0.86986 Alpha virt. eigenvalues -- 0.87139 0.87529 0.88161 0.88551 0.88954 Alpha virt. eigenvalues -- 0.89314 0.89661 0.89909 0.90990 0.91288 Alpha virt. eigenvalues -- 0.91791 0.93042 0.93492 0.93679 0.95200 Alpha virt. eigenvalues -- 0.95250 0.95359 0.95796 0.95995 0.96682 Alpha virt. eigenvalues -- 0.97630 0.98620 0.98977 0.99920 1.00337 Alpha virt. eigenvalues -- 1.01164 1.01696 1.02048 1.02585 1.03045 Alpha virt. eigenvalues -- 1.03777 1.04306 1.04869 1.06136 1.06484 Alpha virt. eigenvalues -- 1.06874 1.07762 1.08095 1.08843 1.09085 Alpha virt. eigenvalues -- 1.09593 1.10538 1.10878 1.11501 1.11837 Alpha virt. eigenvalues -- 1.11907 1.12750 1.13554 1.14178 1.14226 Alpha virt. eigenvalues -- 1.15205 1.15879 1.17025 1.17649 1.17893 Alpha virt. eigenvalues -- 1.19146 1.20235 1.20684 1.22127 1.22820 Alpha virt. eigenvalues -- 1.23473 1.24375 1.24783 1.25287 1.26241 Alpha virt. eigenvalues -- 1.26903 1.28007 1.28541 1.29036 1.29617 Alpha virt. eigenvalues -- 1.30657 1.32491 1.32963 1.33643 1.34850 Alpha virt. eigenvalues -- 1.35783 1.35862 1.36682 1.37476 1.38492 Alpha virt. eigenvalues -- 1.38855 1.39132 1.40433 1.40933 1.41577 Alpha virt. eigenvalues -- 1.42710 1.44117 1.44412 1.45280 1.46309 Alpha virt. eigenvalues -- 1.46783 1.46805 1.48110 1.48536 1.50466 Alpha virt. eigenvalues -- 1.50811 1.51433 1.51749 1.52804 1.53553 Alpha virt. eigenvalues -- 1.54043 1.54510 1.55566 1.56876 1.57361 Alpha virt. eigenvalues -- 1.58744 1.58997 1.60576 1.61435 1.62257 Alpha virt. eigenvalues -- 1.62657 1.63735 1.64238 1.64860 1.65785 Alpha virt. eigenvalues -- 1.66288 1.66962 1.67335 1.68123 1.68603 Alpha virt. eigenvalues -- 1.69228 1.69712 1.70094 1.71351 1.71999 Alpha virt. eigenvalues -- 1.72504 1.72741 1.73502 1.74063 1.74469 Alpha virt. eigenvalues -- 1.75108 1.75537 1.75926 1.76731 1.77238 Alpha virt. eigenvalues -- 1.77554 1.77905 1.78435 1.79176 1.79829 Alpha virt. eigenvalues -- 1.79909 1.80603 1.81366 1.82951 1.83258 Alpha virt. eigenvalues -- 1.83610 1.84633 1.85196 1.85685 1.86698 Alpha virt. eigenvalues -- 1.86784 1.87299 1.87370 1.87922 1.88146 Alpha virt. eigenvalues -- 1.88695 1.89720 1.90266 1.90653 1.91707 Alpha virt. eigenvalues -- 1.92017 1.92571 1.93711 1.93891 1.95045 Alpha virt. eigenvalues -- 1.95406 1.95663 1.96098 1.96800 1.97698 Alpha virt. eigenvalues -- 1.98454 1.98637 1.99656 2.00182 2.00726 Alpha virt. eigenvalues -- 2.00990 2.01497 2.02059 2.03005 2.03974 Alpha virt. eigenvalues -- 2.04180 2.05235 2.06703 2.06909 2.07221 Alpha virt. eigenvalues -- 2.07691 2.07961 2.08011 2.09388 2.10114 Alpha virt. eigenvalues -- 2.10941 2.12078 2.12887 2.12913 2.13099 Alpha virt. eigenvalues -- 2.13973 2.14377 2.16021 2.16669 2.17629 Alpha virt. eigenvalues -- 2.18190 2.19018 2.19150 2.20021 2.21125 Alpha virt. eigenvalues -- 2.21607 2.21982 2.22535 2.23162 2.24026 Alpha virt. eigenvalues -- 2.24649 2.25426 2.26546 2.27057 2.28011 Alpha virt. eigenvalues -- 2.29281 2.29767 2.30366 2.31395 2.31704 Alpha virt. eigenvalues -- 2.33006 2.33796 2.35588 2.36659 2.37858 Alpha virt. eigenvalues -- 2.38180 2.39004 2.39852 2.40833 2.42282 Alpha virt. eigenvalues -- 2.44527 2.44796 2.46339 2.46854 2.47703 Alpha virt. eigenvalues -- 2.48079 2.48862 2.50019 2.50829 2.51692 Alpha virt. eigenvalues -- 2.52344 2.53399 2.54141 2.54303 2.55113 Alpha virt. eigenvalues -- 2.55780 2.56167 2.56626 2.56926 2.57817 Alpha virt. eigenvalues -- 2.60015 2.61274 2.61699 2.62375 2.62643 Alpha virt. eigenvalues -- 2.63509 2.64834 2.65247 2.65378 2.66873 Alpha virt. eigenvalues -- 2.67054 2.67691 2.68457 2.69236 2.71491 Alpha virt. eigenvalues -- 2.72245 2.73780 2.74765 2.77537 2.77862 Alpha virt. eigenvalues -- 2.78271 2.80042 2.81020 2.82467 2.84870 Alpha virt. eigenvalues -- 2.86192 2.86879 2.88380 2.88867 2.89043 Alpha virt. eigenvalues -- 2.90264 2.90595 2.93092 2.94661 2.96894 Alpha virt. eigenvalues -- 2.97575 2.97901 2.98916 2.99344 3.00916 Alpha virt. eigenvalues -- 3.04016 3.04700 3.07536 3.07976 3.08838 Alpha virt. eigenvalues -- 3.10736 3.11622 3.18811 3.19329 3.20425 Alpha virt. eigenvalues -- 3.27714 3.74223 3.77370 3.82801 3.85357 Alpha virt. eigenvalues -- 3.87784 3.92770 3.93974 3.96592 4.00538 Alpha virt. eigenvalues -- 4.00982 4.02052 4.09986 4.14029 4.16207 Alpha virt. eigenvalues -- 4.18812 4.21882 4.26031 4.27211 4.29402 Alpha virt. eigenvalues -- 4.29979 4.32534 4.34679 4.36406 4.38974 Alpha virt. eigenvalues -- 4.39206 4.43491 4.43726 4.47989 4.50991 Alpha virt. eigenvalues -- 4.54897 4.57955 4.59674 4.61025 4.64937 Alpha virt. eigenvalues -- 4.68303 4.68854 4.76155 4.91359 4.95550 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.295356 2 C 0.335249 3 C 0.082002 4 C 0.097913 5 C -0.220743 6 H 0.165130 7 H 0.154485 8 H 0.176776 9 H 0.162965 10 O -0.533805 11 O -0.540062 12 O -0.665229 13 H 0.452542 14 O -0.633899 15 H 0.398109 16 C 0.573618 17 O -0.448412 18 O -0.452870 19 C -0.227457 20 H 0.173904 21 H 0.185801 22 H 0.168861 23 C 0.037387 24 C 0.400121 25 C 0.025700 26 C 0.127457 27 C 0.020840 28 H 0.191866 29 H 0.145596 30 H 0.173766 31 H 0.211601 32 H 0.153808 33 O -0.522698 34 O -0.559870 35 O -0.664074 36 H 0.440457 37 O -0.632129 38 H 0.407876 39 C 0.660230 40 O -0.443946 41 O -0.483401 42 C -0.249199 43 H 0.159432 44 H 0.177784 45 H 0.231908 46 C 0.007581 47 C 0.330808 48 C 0.072926 49 C 0.095953 50 C 0.107070 51 H 0.192783 52 H 0.152810 53 H 0.167884 54 H 0.191241 55 H 0.149145 56 O -0.517043 57 O -0.633648 58 H 0.410850 59 O -0.644420 60 H 0.425744 61 O -0.660477 62 H 0.423014 63 C 0.617744 64 O -0.438167 65 O -0.460111 66 C -0.211780 67 H 0.171983 68 H 0.172776 69 H 0.164590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295356 2 C 0.498215 3 C 0.247132 4 C 0.252398 5 C -0.043966 10 O -0.533805 11 O -0.540062 12 O -0.212687 14 O -0.235791 16 C 0.573618 17 O -0.448412 18 O -0.452870 19 C 0.301108 23 C 0.229253 24 C 0.553929 25 C 0.171296 26 C 0.301222 27 C 0.232441 33 O -0.522698 34 O -0.559870 35 O -0.223617 37 O -0.224253 39 C 0.660230 40 O -0.443946 41 O -0.483401 42 C 0.319924 46 C 0.200364 47 C 0.479953 48 C 0.225736 49 C 0.263836 50 C 0.298311 56 O -0.517043 57 O -0.222798 59 O -0.218676 61 O -0.237463 63 C 0.617744 64 O -0.438167 65 O -0.460111 66 C 0.297570 Electronic spatial extent (au): = 21972.4881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.1407 Y= -2.2628 Z= 1.1784 Tot= 9.4901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.6970 YY= -249.1113 ZZ= -219.6189 XY= 15.7069 XZ= 13.6329 YZ= -15.0363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.1120 YY= -22.3022 ZZ= 7.1902 XY= 15.7069 XZ= 13.6329 YZ= -15.0363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 376.4156 YYY= 57.9133 ZZZ= 14.1438 XYY= 95.4196 XXY= -65.0410 XXZ= 73.9349 XZZ= 73.6092 YZZ= -8.9397 YYZ= -48.9364 XYZ= 50.5002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18438.8329 YYYY= -4842.5393 ZZZZ= -2617.3732 XXXY= 942.7134 XXXZ= 993.8548 YYYX= -102.6316 YYYZ= -387.5069 ZZZX= 510.9551 ZZZY= -330.4810 XXYY= -4481.0961 XXZZ= -3758.4470 YYZZ= -1252.5800 XXYZ= -399.0663 YYXZ= 294.7455 ZZXY= 101.5701 N-N= 5.283199551246D+03 E-N=-1.565351080563D+04 KE= 2.153490575775D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 16:09:52 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP28\FOpt\RB3LYP\6-31G(d)\C21H30O18\DMENDIVE\04-Feb-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster3_bbb_AM1_BOMD_S0_MxPts 500_StpSz27500_Micro0 B3LYP_631g2_Opt_S0_NoSymm_input0352.dat, no prev ious checkpoint file, 04/02/2014\\0,1\C,-4.8398822392,0.7624644277,0.9 710587707\C,-3.2907648926,-0.9998240239,0.7288926549\C,-4.3385475224,- 1.7884535112,-0.065226596\C,-5.683738714,-1.5651749759,0.6501811261\C, -5.8564857324,-0.1165850357,1.0082042526\H,-4.0878643287,-2.8542048113 ,0.0003295812\H,-6.4759210667,-1.8781609686,-0.0440473429\H,-6.8289947 ,0.2537189297,1.3137629707\H,-3.4029714375,-1.2822758857,1.7824919002\ O,-3.5564660458,0.4137436457,0.6399104251\O,-1.9368319023,-1.192048158 ,0.427422059\O,-4.4451320848,-1.4341990101,-1.4294296311\H,-4.03124528 66,-0.5636964378,-1.5894591236\O,-5.6762049419,-2.4145754479,1.8087796 323\H,-6.3168832282,-2.0595089097,2.4447554368\C,-5.0822131347,2.20066 16763,1.3709898382\O,-4.20075353,3.1709329127,1.0787480837\O,-6.081012 0855,2.4836520861,1.9977618356\C,-3.151262276,3.0708677119,0.097151218 5\H,-2.2771624473,2.5696303734,0.5155512578\H,-3.4818035574,2.54811666 55,-0.801109935\H,-2.9039286964,4.1051479509,-0.148104061\C,-0.6076906 9,-0.4761288427,-1.4840237678\C,0.9769647227,-1.0595763498,0.250146740 9\C,0.8888996684,-2.4592018623,-0.379919297\C,-0.5872037579,-2.8440347 753,-0.6731828886\C,-1.4750235604,-1.5904316694,-0.881642218\H,-0.1301 349995,-0.8904546972,-2.3878169023\H,1.272219562,-3.1844834616,0.34966 6239\H,-0.5593813329,-3.4125257372,-1.6076729745\H,-2.3148644689,-1.81 94076775,-1.5350810914\H,0.4671812215,-1.0691436419,1.2203076112\O,0.3 995826491,-0.0523917794,-0.5616609184\O,2.3157466623,-0.6785121313,0.5 85953797\O,1.6131394064,-2.525495831,-1.6006470503\H,2.5444370148,-2.7 080772929,-1.3615480167\O,-1.1351936568,-3.6902832518,0.3140303943\H,- 1.4964576324,-3.0986922244,0.9974926873\C,-1.4514334997,0.7304422636,- 1.9306906244\O,-0.9001993381,1.9281347696,-2.1275458295\O,-2.640116763 8,0.6044071133,-2.1592767\C,0.5185048322,2.1930805837,-2.1812085437\H, 1.0514915308,1.3794941249,-2.6799269673\H,0.6046015745,3.1004442876,-2 .7811436019\H,0.9180511942,2.3603141289,-1.1814593812\C,3.9219909693,1 .0826573818,0.4320646674\C,6.0343737094,-0.0182627743,0.3749095794\C,5 .5917966232,-0.4392321976,-1.0444581583\C,4.155806775,-0.976138567,-1. 0434838264\C,3.1479344584,0.0143575092,-0.3598293831\H,4.3527521457,1. 7869339048,-0.2842567607\H,6.2607030729,-1.2423166464,-1.3851173628\H, 3.8650628795,-1.115634459,-2.0883832549\H,2.5249281039,0.5003488502,-1 .1053045218\H,6.4321231492,-0.8780466688,0.9249696856\O,4.9671778642,0 .4559063206,1.1808053009\O,7.0267064035,0.9678744359,0.192128734\H,7.3 011775507,1.2883967119,1.0659190338\O,5.6123625638,0.6527549756,-1.949 8577441\H,6.3950854245,1.1838739774,-1.7198914557\O,4.1234675365,-2.25 88044575,-0.4114647175\H,3.6706797629,-2.1191512597,0.4417641721\C,2.9 636567755,1.9277313913,1.281601707\O,2.8493611488,1.8126808093,2.61086 10056\O,2.2921713722,2.7544284751,0.7012424348\C,3.3765738466,0.728837 7786,3.3975686948\H,2.8140946988,0.7698574173,4.3322083188\H,3.2149223 18,-0.2293805604,2.904641794\H,4.4396673597,0.8750204019,3.5948120065\ \Version=ES64L-G09RevD.01\HF=-2172.1631595\RMSD=3.871e-09\RMSF=2.641e- 06\Dipole=3.5962325,-0.8902398,0.4636329\Quadrupole=11.2354213,-16.581 1537,5.3457324,11.6777205,10.135739,-11.1791087\PG=C01 [X(C21H30O18)]\ \@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Leave Link 9999 at Tue Feb 4 16:09:52 2014, MaxMem= 1048576000 cpu: 0.2 Job cpu time: 0 days 1 hours 0 minutes 37.1 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 16:09:52 2014. (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Tue Feb 4 16:09:52 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom1-160210/Gau-112118.chk" ---------------------------------------------------------------------- GalacEster3_bbb_AM1_BOMD_S0_MxPts500_StpSz27500_Micro0 B3LYP_631g2_Opt _S0_NoSymm_input0352.dat, no previous checkpoint file, 04/02/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.8398822392,0.7624644277,0.9710587707 C,0,-3.2907648926,-0.9998240239,0.7288926549 C,0,-4.3385475224,-1.7884535112,-0.065226596 C,0,-5.683738714,-1.5651749759,0.6501811261 C,0,-5.8564857324,-0.1165850357,1.0082042526 H,0,-4.0878643287,-2.8542048113,0.0003295812 H,0,-6.4759210667,-1.8781609686,-0.0440473429 H,0,-6.8289947,0.2537189297,1.3137629707 H,0,-3.4029714375,-1.2822758857,1.7824919002 O,0,-3.5564660458,0.4137436457,0.6399104251 O,0,-1.9368319023,-1.192048158,0.427422059 O,0,-4.4451320848,-1.4341990101,-1.4294296311 H,0,-4.0312452866,-0.5636964378,-1.5894591236 O,0,-5.6762049419,-2.4145754479,1.8087796323 H,0,-6.3168832282,-2.0595089097,2.4447554368 C,0,-5.0822131347,2.2006616763,1.3709898382 O,0,-4.20075353,3.1709329127,1.0787480837 O,0,-6.0810120855,2.4836520861,1.9977618356 C,0,-3.151262276,3.0708677119,0.0971512185 H,0,-2.2771624473,2.5696303734,0.5155512578 H,0,-3.4818035574,2.5481166655,-0.801109935 H,0,-2.9039286964,4.1051479509,-0.148104061 C,0,-0.60769069,-0.4761288427,-1.4840237678 C,0,0.9769647227,-1.0595763498,0.2501467409 C,0,0.8888996684,-2.4592018623,-0.379919297 C,0,-0.5872037579,-2.8440347753,-0.6731828886 C,0,-1.4750235604,-1.5904316694,-0.881642218 H,0,-0.1301349995,-0.8904546972,-2.3878169023 H,0,1.272219562,-3.1844834616,0.349666239 H,0,-0.5593813329,-3.4125257372,-1.6076729745 H,0,-2.3148644689,-1.8194076775,-1.5350810914 H,0,0.4671812215,-1.0691436419,1.2203076112 O,0,0.3995826491,-0.0523917794,-0.5616609184 O,0,2.3157466623,-0.6785121313,0.585953797 O,0,1.6131394064,-2.525495831,-1.6006470503 H,0,2.5444370148,-2.7080772929,-1.3615480167 O,0,-1.1351936568,-3.6902832518,0.3140303943 H,0,-1.4964576324,-3.0986922244,0.9974926873 C,0,-1.4514334997,0.7304422636,-1.9306906244 O,0,-0.9001993381,1.9281347696,-2.1275458295 O,0,-2.6401167638,0.6044071133,-2.1592767 C,0,0.5185048322,2.1930805837,-2.1812085437 H,0,1.0514915308,1.3794941249,-2.6799269673 H,0,0.6046015745,3.1004442876,-2.7811436019 H,0,0.9180511942,2.3603141289,-1.1814593812 C,0,3.9219909693,1.0826573818,0.4320646674 C,0,6.0343737094,-0.0182627743,0.3749095794 C,0,5.5917966232,-0.4392321976,-1.0444581583 C,0,4.155806775,-0.976138567,-1.0434838264 C,0,3.1479344584,0.0143575092,-0.3598293831 H,0,4.3527521457,1.7869339048,-0.2842567607 H,0,6.2607030729,-1.2423166464,-1.3851173628 H,0,3.8650628795,-1.115634459,-2.0883832549 H,0,2.5249281039,0.5003488502,-1.1053045218 H,0,6.4321231492,-0.8780466688,0.9249696856 O,0,4.9671778642,0.4559063206,1.1808053009 O,0,7.0267064035,0.9678744359,0.192128734 H,0,7.3011775507,1.2883967119,1.0659190338 O,0,5.6123625638,0.6527549756,-1.9498577441 H,0,6.3950854245,1.1838739774,-1.7198914557 O,0,4.1234675365,-2.2588044575,-0.4114647175 H,0,3.6706797629,-2.1191512597,0.4417641721 C,0,2.9636567755,1.9277313913,1.281601707 O,0,2.8493611488,1.8126808093,2.6108610056 O,0,2.2921713722,2.7544284751,0.7012424348 C,0,3.3765738466,0.7288377786,3.3975686948 H,0,2.8140946988,0.7698574173,4.3322083188 H,0,3.214922318,-0.2293805604,2.904641794 H,0,4.4396673597,0.8750204019,3.5948120065 Recover connectivity data from disk. NAtoms= 69 NQM= 69 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 IAtWgt= 16 1 12 16 16 12 1 1 1 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 0 0 0 1 1 1 AtZEff= -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Feb 4 16:09:52 2014, MaxMem= 1048576000 cpu: 1.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3445 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3706 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5331 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0966 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4411 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4003 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5399 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0968 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4135 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5021 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0988 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4366 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0846 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4442 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9771 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9701 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3431 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2127 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4405 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.091 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0906 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0914 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5352 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.103 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.43 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5386 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5374 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.096 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4166 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4319 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5534 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0978 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4209 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5502 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0942 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.411 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0885 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4377 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9787 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9735 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3331 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.217 calculate D2E/DX2 analytically ! ! R44 R(40,42) 1.4442 calculate D2E/DX2 analytically ! ! R45 R(42,43) 1.093 calculate D2E/DX2 analytically ! ! R46 R(42,44) 1.0912 calculate D2E/DX2 analytically ! ! R47 R(42,45) 1.0895 calculate D2E/DX2 analytically ! ! R48 R(46,50) 1.5387 calculate D2E/DX2 analytically ! ! R49 R(46,51) 1.093 calculate D2E/DX2 analytically ! ! R50 R(46,56) 1.4303 calculate D2E/DX2 analytically ! ! R51 R(46,63) 1.5344 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.5452 calculate D2E/DX2 analytically ! ! R53 R(47,55) 1.0954 calculate D2E/DX2 analytically ! ! R54 R(47,56) 1.4189 calculate D2E/DX2 analytically ! ! R55 R(47,57) 1.4109 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.5331 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.0993 calculate D2E/DX2 analytically ! ! R58 R(48,59) 1.4187 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.5698 calculate D2E/DX2 analytically ! ! R60 R(49,53) 1.0935 calculate D2E/DX2 analytically ! ! R61 R(49,61) 1.4303 calculate D2E/DX2 analytically ! ! R62 R(50,54) 1.0863 calculate D2E/DX2 analytically ! ! R63 R(57,58) 0.9703 calculate D2E/DX2 analytically ! ! R64 R(59,60) 0.9735 calculate D2E/DX2 analytically ! ! R65 R(61,62) 0.976 calculate D2E/DX2 analytically ! ! R66 R(63,64) 1.3391 calculate D2E/DX2 analytically ! ! R67 R(63,65) 1.2129 calculate D2E/DX2 analytically ! ! R68 R(64,66) 1.4393 calculate D2E/DX2 analytically ! ! R69 R(66,67) 1.0916 calculate D2E/DX2 analytically ! ! R70 R(66,68) 1.0896 calculate D2E/DX2 analytically ! ! R71 R(66,69) 1.0911 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 123.256 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 119.5588 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 117.1238 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 107.1729 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 110.2788 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 118.5981 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 107.0452 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 105.6896 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 107.4349 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.3676 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 108.2204 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 114.995 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 108.2274 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 110.254 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 108.5695 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.5498 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.1552 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 106.5211 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 110.0201 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.2443 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 110.1749 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 122.4781 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 117.5528 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 119.9689 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 114.0364 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 122.8325 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 110.4519 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 107.9902 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 121.6226 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 119.3796 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 118.9759 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 125.1879 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 110.7504 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 111.9465 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 104.6207 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 109.7837 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.8769 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.7461 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 107.0664 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 111.0969 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 111.9194 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.564 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 107.1056 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 109.9473 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 109.1583 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 112.8956 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 113.0752 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 108.8987 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.2746 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 109.0418 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 110.9366 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 108.0036 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 111.4291 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 107.0726 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 108.0945 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 111.2315 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.6702 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 105.4139 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.6769 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.6547 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 110.8944 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 107.2059 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 109.64 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 106.5182 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.8222 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 108.431 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 110.6743 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.6404 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 116.49 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 121.0078 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.489 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 105.716 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 121.3778 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 120.5934 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 117.9818 calculate D2E/DX2 analytically ! ! A76 A(39,40,42) 125.2052 calculate D2E/DX2 analytically ! ! A77 A(40,42,43) 111.0638 calculate D2E/DX2 analytically ! ! A78 A(40,42,44) 104.5064 calculate D2E/DX2 analytically ! ! A79 A(40,42,45) 110.7501 calculate D2E/DX2 analytically ! ! A80 A(43,42,44) 109.2458 calculate D2E/DX2 analytically ! ! A81 A(43,42,45) 110.7383 calculate D2E/DX2 analytically ! ! A82 A(44,42,45) 110.3607 calculate D2E/DX2 analytically ! ! A83 A(50,46,51) 107.9591 calculate D2E/DX2 analytically ! ! A84 A(50,46,56) 109.4379 calculate D2E/DX2 analytically ! ! A85 A(50,46,63) 110.6797 calculate D2E/DX2 analytically ! ! A86 A(51,46,56) 109.72 calculate D2E/DX2 analytically ! ! A87 A(51,46,63) 104.7218 calculate D2E/DX2 analytically ! ! A88 A(56,46,63) 114.0733 calculate D2E/DX2 analytically ! ! A89 A(48,47,55) 110.5735 calculate D2E/DX2 analytically ! ! A90 A(48,47,56) 113.412 calculate D2E/DX2 analytically ! ! A91 A(48,47,57) 105.8349 calculate D2E/DX2 analytically ! ! A92 A(55,47,56) 104.4887 calculate D2E/DX2 analytically ! ! A93 A(55,47,57) 110.9933 calculate D2E/DX2 analytically ! ! A94 A(56,47,57) 111.6548 calculate D2E/DX2 analytically ! ! A95 A(47,48,49) 111.291 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 108.0229 calculate D2E/DX2 analytically ! ! A97 A(47,48,59) 111.8622 calculate D2E/DX2 analytically ! ! A98 A(49,48,52) 108.3188 calculate D2E/DX2 analytically ! ! A99 A(49,48,59) 106.4724 calculate D2E/DX2 analytically ! ! A100 A(52,48,59) 110.8383 calculate D2E/DX2 analytically ! ! A101 A(48,49,50) 112.3758 calculate D2E/DX2 analytically ! ! A102 A(48,49,53) 107.044 calculate D2E/DX2 analytically ! ! A103 A(48,49,61) 109.6046 calculate D2E/DX2 analytically ! ! A104 A(50,49,53) 109.0215 calculate D2E/DX2 analytically ! ! A105 A(50,49,61) 111.0319 calculate D2E/DX2 analytically ! ! A106 A(53,49,61) 107.567 calculate D2E/DX2 analytically ! ! A107 A(34,50,46) 106.6915 calculate D2E/DX2 analytically ! ! A108 A(34,50,49) 110.7342 calculate D2E/DX2 analytically ! ! A109 A(34,50,54) 109.577 calculate D2E/DX2 analytically ! ! A110 A(46,50,49) 109.8299 calculate D2E/DX2 analytically ! ! A111 A(46,50,54) 109.3345 calculate D2E/DX2 analytically ! ! A112 A(49,50,54) 110.5873 calculate D2E/DX2 analytically ! ! A113 A(46,56,47) 113.4985 calculate D2E/DX2 analytically ! ! A114 A(47,57,58) 108.2498 calculate D2E/DX2 analytically ! ! A115 A(48,59,60) 106.3111 calculate D2E/DX2 analytically ! ! A116 A(49,61,62) 105.5736 calculate D2E/DX2 analytically ! ! A117 A(46,63,64) 123.7513 calculate D2E/DX2 analytically ! ! A118 A(46,63,65) 117.1452 calculate D2E/DX2 analytically ! ! A119 A(64,63,65) 119.0958 calculate D2E/DX2 analytically ! ! A120 A(63,64,66) 125.1698 calculate D2E/DX2 analytically ! ! A121 A(64,66,67) 104.5338 calculate D2E/DX2 analytically ! ! A122 A(64,66,68) 111.1376 calculate D2E/DX2 analytically ! ! A123 A(64,66,69) 110.7827 calculate D2E/DX2 analytically ! ! A124 A(67,66,68) 110.1165 calculate D2E/DX2 analytically ! ! A125 A(67,66,69) 110.0135 calculate D2E/DX2 analytically ! ! A126 A(68,66,69) 110.1301 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -1.7524 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) 178.0525 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) -178.8201 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) 0.9848 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -17.8373 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 159.2968 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) -165.1523 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) 16.5674 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) 17.6026 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) -160.6776 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 50.6182 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -65.4786 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 172.9628 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -65.5662 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) 178.3371 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 56.7784 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 170.0147 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 53.918 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -67.6407 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 52.1952 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -64.069 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) -177.1951 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) 27.8325 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) 147.9935 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) -97.9683 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 44.5872 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 164.4788 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -77.6133 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 160.6793 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -79.4292 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 38.4788 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -80.7077 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 39.1838 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 157.0918 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -17.3447 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 102.8829 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -138.7136 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -13.8151 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 166.3846 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -131.97 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 48.2297 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 104.9639 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -74.8364 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 158.2267 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 37.1029 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -85.8761 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 116.1557 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -126.7166 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) -6.3088 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) 17.0984 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) -164.6145 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -82.9578 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 39.9228 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) 158.7096 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) 169.8235 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 53.9024 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -67.6241 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 50.2269 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -65.6942 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 172.7793 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -73.0992 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 170.9797 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 49.4532 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 36.5047 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -81.5908 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 160.9541 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 161.0974 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -21.4466 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -81.8489 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 95.6071 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 37.1248 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -145.4192 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 63.4523 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -53.6036 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -176.057 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -57.8085 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -174.8645 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 62.6822 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) 177.7974 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 60.7415 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -61.7119 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) 24.8801 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -96.5278 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 151.4534 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,50) 90.0274 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,50) -152.1315 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,50) -36.443 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 25.9864 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 143.7991 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -99.6013 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 143.6114 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -98.5759 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 18.0237 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -96.462 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 21.3508 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 137.9503 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 84.3104 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) -153.5431 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -36.2662 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -87.3888 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 30.5393 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 152.0865 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 156.7618 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -85.3101 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 36.2371 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 39.1769 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 157.1049 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -81.3479 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 87.7492 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -38.2576 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -156.7233 calculate D2E/DX2 analytically ! ! D112 D(24,34,50,46) 139.8863 calculate D2E/DX2 analytically ! ! D113 D(24,34,50,49) -100.6293 calculate D2E/DX2 analytically ! ! D114 D(24,34,50,54) 21.6251 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,42) 11.237 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,42) -166.2834 calculate D2E/DX2 analytically ! ! D117 D(39,40,42,43) 37.2513 calculate D2E/DX2 analytically ! ! D118 D(39,40,42,44) 154.9295 calculate D2E/DX2 analytically ! ! D119 D(39,40,42,45) -86.232 calculate D2E/DX2 analytically ! ! D120 D(51,46,50,34) -165.2546 calculate D2E/DX2 analytically ! ! D121 D(51,46,50,49) 74.6769 calculate D2E/DX2 analytically ! ! D122 D(51,46,50,54) -46.8346 calculate D2E/DX2 analytically ! ! D123 D(56,46,50,34) 75.3699 calculate D2E/DX2 analytically ! ! D124 D(56,46,50,49) -44.6986 calculate D2E/DX2 analytically ! ! D125 D(56,46,50,54) -166.2101 calculate D2E/DX2 analytically ! ! D126 D(63,46,50,34) -51.1824 calculate D2E/DX2 analytically ! ! D127 D(63,46,50,49) -171.2509 calculate D2E/DX2 analytically ! ! D128 D(63,46,50,54) 67.2376 calculate D2E/DX2 analytically ! ! D129 D(50,46,56,47) 71.2028 calculate D2E/DX2 analytically ! ! D130 D(51,46,56,47) -47.0811 calculate D2E/DX2 analytically ! ! D131 D(63,46,56,47) -164.1985 calculate D2E/DX2 analytically ! ! D132 D(50,46,63,64) 105.8212 calculate D2E/DX2 analytically ! ! D133 D(50,46,63,65) -75.2001 calculate D2E/DX2 analytically ! ! D134 D(51,46,63,64) -138.0788 calculate D2E/DX2 analytically ! ! D135 D(51,46,63,65) 40.8999 calculate D2E/DX2 analytically ! ! D136 D(56,46,63,64) -18.1119 calculate D2E/DX2 analytically ! ! D137 D(56,46,63,65) 160.8668 calculate D2E/DX2 analytically ! ! D138 D(55,47,48,49) 85.8788 calculate D2E/DX2 analytically ! ! D139 D(55,47,48,52) -32.9064 calculate D2E/DX2 analytically ! ! D140 D(55,47,48,59) -155.1567 calculate D2E/DX2 analytically ! ! D141 D(56,47,48,49) -31.1043 calculate D2E/DX2 analytically ! ! D142 D(56,47,48,52) -149.8895 calculate D2E/DX2 analytically ! ! D143 D(56,47,48,59) 87.8602 calculate D2E/DX2 analytically ! ! D144 D(57,47,48,49) -153.8418 calculate D2E/DX2 analytically ! ! D145 D(57,47,48,52) 87.3731 calculate D2E/DX2 analytically ! ! D146 D(57,47,48,59) -34.8772 calculate D2E/DX2 analytically ! ! D147 D(48,47,56,46) -29.9501 calculate D2E/DX2 analytically ! ! D148 D(55,47,56,46) -150.4409 calculate D2E/DX2 analytically ! ! D149 D(57,47,56,46) 89.5114 calculate D2E/DX2 analytically ! ! D150 D(48,47,57,58) 177.3779 calculate D2E/DX2 analytically ! ! D151 D(55,47,57,58) -62.617 calculate D2E/DX2 analytically ! ! D152 D(56,47,57,58) 53.5302 calculate D2E/DX2 analytically ! ! D153 D(47,48,49,50) 52.3521 calculate D2E/DX2 analytically ! ! D154 D(47,48,49,53) 172.0127 calculate D2E/DX2 analytically ! ! D155 D(47,48,49,61) -71.6085 calculate D2E/DX2 analytically ! ! D156 D(52,48,49,50) 170.9598 calculate D2E/DX2 analytically ! ! D157 D(52,48,49,53) -69.3796 calculate D2E/DX2 analytically ! ! D158 D(52,48,49,61) 46.9993 calculate D2E/DX2 analytically ! ! D159 D(59,48,49,50) -69.7879 calculate D2E/DX2 analytically ! ! D160 D(59,48,49,53) 49.8727 calculate D2E/DX2 analytically ! ! D161 D(59,48,49,61) 166.2516 calculate D2E/DX2 analytically ! ! D162 D(47,48,59,60) 38.1448 calculate D2E/DX2 analytically ! ! D163 D(49,48,59,60) 159.9227 calculate D2E/DX2 analytically ! ! D164 D(52,48,59,60) -82.4807 calculate D2E/DX2 analytically ! ! D165 D(48,49,50,34) -131.8131 calculate D2E/DX2 analytically ! ! D166 D(48,49,50,46) -14.2337 calculate D2E/DX2 analytically ! ! D167 D(48,49,50,54) 106.5245 calculate D2E/DX2 analytically ! ! D168 D(53,49,50,34) 109.6839 calculate D2E/DX2 analytically ! ! D169 D(53,49,50,46) -132.7367 calculate D2E/DX2 analytically ! ! D170 D(53,49,50,54) -11.9785 calculate D2E/DX2 analytically ! ! D171 D(61,49,50,34) -8.6492 calculate D2E/DX2 analytically ! ! D172 D(61,49,50,46) 108.9302 calculate D2E/DX2 analytically ! ! D173 D(61,49,50,54) -130.3116 calculate D2E/DX2 analytically ! ! D174 D(48,49,61,62) 108.9654 calculate D2E/DX2 analytically ! ! D175 D(50,49,61,62) -15.7778 calculate D2E/DX2 analytically ! ! D176 D(53,49,61,62) -134.9867 calculate D2E/DX2 analytically ! ! D177 D(46,63,64,66) -13.492 calculate D2E/DX2 analytically ! ! D178 D(65,63,64,66) 167.5481 calculate D2E/DX2 analytically ! ! D179 D(63,64,66,67) -160.5433 calculate D2E/DX2 analytically ! ! D180 D(63,64,66,68) -41.782 calculate D2E/DX2 analytically ! ! D181 D(63,64,66,69) 80.9963 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 Leave Link 103 at Tue Feb 4 16:09:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.839882 0.762464 0.971059 2 6 0 -3.290765 -0.999824 0.728893 3 6 0 -4.338548 -1.788454 -0.065227 4 6 0 -5.683739 -1.565175 0.650181 5 6 0 -5.856486 -0.116585 1.008204 6 1 0 -4.087864 -2.854205 0.000330 7 1 0 -6.475921 -1.878161 -0.044047 8 1 0 -6.828995 0.253719 1.313763 9 1 0 -3.402971 -1.282276 1.782492 10 8 0 -3.556466 0.413744 0.639910 11 8 0 -1.936832 -1.192048 0.427422 12 8 0 -4.445132 -1.434199 -1.429430 13 1 0 -4.031245 -0.563696 -1.589459 14 8 0 -5.676205 -2.414575 1.808780 15 1 0 -6.316883 -2.059509 2.444755 16 6 0 -5.082213 2.200662 1.370990 17 8 0 -4.200754 3.170933 1.078748 18 8 0 -6.081012 2.483652 1.997762 19 6 0 -3.151262 3.070868 0.097151 20 1 0 -2.277162 2.569630 0.515551 21 1 0 -3.481804 2.548117 -0.801110 22 1 0 -2.903929 4.105148 -0.148104 23 6 0 -0.607691 -0.476129 -1.484024 24 6 0 0.976965 -1.059576 0.250147 25 6 0 0.888900 -2.459202 -0.379919 26 6 0 -0.587204 -2.844035 -0.673183 27 6 0 -1.475024 -1.590432 -0.881642 28 1 0 -0.130135 -0.890455 -2.387817 29 1 0 1.272220 -3.184483 0.349666 30 1 0 -0.559381 -3.412526 -1.607673 31 1 0 -2.314864 -1.819408 -1.535081 32 1 0 0.467181 -1.069144 1.220308 33 8 0 0.399583 -0.052392 -0.561661 34 8 0 2.315747 -0.678512 0.585954 35 8 0 1.613139 -2.525496 -1.600647 36 1 0 2.544437 -2.708077 -1.361548 37 8 0 -1.135194 -3.690283 0.314030 38 1 0 -1.496458 -3.098692 0.997493 39 6 0 -1.451433 0.730442 -1.930691 40 8 0 -0.900199 1.928135 -2.127546 41 8 0 -2.640117 0.604407 -2.159277 42 6 0 0.518505 2.193081 -2.181209 43 1 0 1.051492 1.379494 -2.679927 44 1 0 0.604602 3.100444 -2.781144 45 1 0 0.918051 2.360314 -1.181459 46 6 0 3.921991 1.082657 0.432065 47 6 0 6.034374 -0.018263 0.374910 48 6 0 5.591797 -0.439232 -1.044458 49 6 0 4.155807 -0.976139 -1.043484 50 6 0 3.147934 0.014358 -0.359829 51 1 0 4.352752 1.786934 -0.284257 52 1 0 6.260703 -1.242317 -1.385117 53 1 0 3.865063 -1.115634 -2.088383 54 1 0 2.524928 0.500349 -1.105305 55 1 0 6.432123 -0.878047 0.924970 56 8 0 4.967178 0.455906 1.180805 57 8 0 7.026706 0.967874 0.192129 58 1 0 7.301178 1.288397 1.065919 59 8 0 5.612363 0.652755 -1.949858 60 1 0 6.395085 1.183874 -1.719891 61 8 0 4.123468 -2.258804 -0.411465 62 1 0 3.670680 -2.119151 0.441764 63 6 0 2.963657 1.927731 1.281602 64 8 0 2.849361 1.812681 2.610861 65 8 0 2.292171 2.754428 0.701242 66 6 0 3.376574 0.728838 3.397569 67 1 0 2.814095 0.769857 4.332208 68 1 0 3.214922 -0.229381 2.904642 69 1 0 4.439667 0.875020 3.594812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1755508 0.0536733 0.0488940 Leave Link 202 at Tue Feb 4 16:09:52 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5283.1995512456 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Tue Feb 4 16:09:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 1.04D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 610 611 611 611 617 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Tue Feb 4 16:09:54 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 4 16:09:54 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_Opt_S0_NoSymm_Geom1-160210/Gau-112118.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Feb 4 16:09:55 2014, MaxMem= 1048576000 cpu: 9.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2172.16315954338 DIIS: error= 2.84D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16315954338 IErMin= 1 ErrMin= 2.84D-08 ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.66D-09 MaxDP=5.64D-07 OVMax= 8.17D-07 SCF Done: E(RB3LYP) = -2172.16315954 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0087 KE= 2.153490580079D+03 PE=-1.565351080994D+04 EE= 6.044657519068D+03 Leave Link 502 at Tue Feb 4 16:10:13 2014, MaxMem= 1048576000 cpu: 142.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 645 NBasis= 645 NAE= 150 NBE= 150 NFC= 0 NFV= 0 NROrb= 645 NOA= 150 NOB= 150 NVA= 495 NVB= 495 Leave Link 801 at Tue Feb 4 16:10:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 69. Will process 70 centers per pass. Leave Link 1101 at Tue Feb 4 16:10:15 2014, MaxMem= 1048576000 cpu: 12.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 4 16:10:15 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 69. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575344. G2DrvN: will do 70 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 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. Leave Link 1110 at Tue Feb 4 16:20:55 2014, MaxMem= 1048576000 cpu: 5110.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1048574661 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 210 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 210 vectors produced by pass 0 Test12= 7.42D-14 1.00D-09 XBig12= 2.07D+02 4.66D+00. AX will form 72 AO Fock derivatives at one time. 207 vectors produced by pass 1 Test12= 7.42D-14 1.00D-09 XBig12= 5.35D+01 1.21D+00. 207 vectors produced by pass 2 Test12= 7.42D-14 1.00D-09 XBig12= 3.96D-01 5.77D-02. 207 vectors produced by pass 3 Test12= 7.42D-14 1.00D-09 XBig12= 2.03D-03 4.60D-03. 207 vectors produced by pass 4 Test12= 7.42D-14 1.00D-09 XBig12= 3.98D-06 1.51D-04. 178 vectors produced by pass 5 Test12= 7.42D-14 1.00D-09 XBig12= 4.36D-09 5.88D-06. 10 vectors produced by pass 6 Test12= 7.42D-14 1.00D-09 XBig12= 3.72D-12 1.20D-07. 3 vectors produced by pass 7 Test12= 7.42D-14 1.00D-09 XBig12= 3.15D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 1229 with 210 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Tue Feb 4 17:02:31 2014, MaxMem= 1048576000 cpu: 19919.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21238 -19.20336 -19.19875 -19.19584 -19.19494 Alpha occ. eigenvalues -- -19.19383 -19.19171 -19.19149 -19.18700 -19.18194 Alpha occ. eigenvalues -- -19.16898 -19.16032 -19.15999 -19.15864 -19.15501 Alpha occ. eigenvalues -- -19.14619 -19.14423 -19.12469 -10.34516 -10.33368 Alpha occ. eigenvalues -- -10.31779 -10.31675 -10.31439 -10.31197 -10.28354 Alpha occ. eigenvalues -- -10.27434 -10.27303 -10.26924 -10.26668 -10.26469 Alpha occ. eigenvalues -- -10.26392 -10.25575 -10.25512 -10.25208 -10.25155 Alpha occ. eigenvalues -- -10.24807 -10.24751 -10.22912 -10.19525 -1.12505 Alpha occ. eigenvalues -- -1.11641 -1.11016 -1.10473 -1.10166 -1.08852 Alpha occ. eigenvalues -- -1.06693 -1.05791 -1.04822 -1.03934 -1.03807 Alpha occ. eigenvalues -- -1.03670 -1.03468 -1.02959 -1.02747 -1.02586 Alpha occ. eigenvalues -- -1.01764 -1.00722 -0.82419 -0.81770 -0.79898 Alpha occ. eigenvalues -- -0.78921 -0.77730 -0.77190 -0.74533 -0.74055 Alpha occ. eigenvalues -- -0.71996 -0.70103 -0.69782 -0.69500 -0.66615 Alpha occ. eigenvalues -- -0.66388 -0.64973 -0.61467 -0.60318 -0.59799 Alpha occ. eigenvalues -- -0.58912 -0.57752 -0.56964 -0.56810 -0.56649 Alpha occ. eigenvalues -- -0.56199 -0.55882 -0.55004 -0.54021 -0.53997 Alpha occ. eigenvalues -- -0.53019 -0.52457 -0.51960 -0.51844 -0.51080 Alpha occ. eigenvalues -- -0.50534 -0.50135 -0.49585 -0.49309 -0.49200 Alpha occ. eigenvalues -- -0.48418 -0.48264 -0.47857 -0.46996 -0.46763 Alpha occ. eigenvalues -- -0.46369 -0.45701 -0.45522 -0.45057 -0.44684 Alpha occ. eigenvalues -- -0.44373 -0.43789 -0.43346 -0.43051 -0.42737 Alpha occ. eigenvalues -- -0.42672 -0.42521 -0.41520 -0.41290 -0.41010 Alpha occ. eigenvalues -- -0.40232 -0.39810 -0.39585 -0.38975 -0.37895 Alpha occ. eigenvalues -- -0.37471 -0.37337 -0.37139 -0.36921 -0.36359 Alpha occ. eigenvalues -- -0.36043 -0.35774 -0.35558 -0.34484 -0.34078 Alpha occ. eigenvalues -- -0.33523 -0.32982 -0.32787 -0.32206 -0.31716 Alpha occ. eigenvalues -- -0.31266 -0.31085 -0.30503 -0.30360 -0.30075 Alpha occ. eigenvalues -- -0.29661 -0.29191 -0.28962 -0.28543 -0.28178 Alpha occ. eigenvalues -- -0.27895 -0.27060 -0.26578 -0.26293 -0.24110 Alpha virt. eigenvalues -- -0.03975 -0.02252 -0.00956 0.03109 0.03902 Alpha virt. eigenvalues -- 0.05421 0.06437 0.06643 0.07658 0.08237 Alpha virt. eigenvalues -- 0.08795 0.09077 0.09380 0.09405 0.10197 Alpha virt. eigenvalues -- 0.10727 0.11086 0.11159 0.11436 0.11707 Alpha virt. eigenvalues -- 0.12529 0.13025 0.13233 0.13280 0.13886 Alpha virt. eigenvalues -- 0.14015 0.14303 0.14843 0.15110 0.15438 Alpha virt. eigenvalues -- 0.15506 0.15701 0.16274 0.16389 0.16647 Alpha virt. eigenvalues -- 0.17109 0.17199 0.17968 0.18088 0.18236 Alpha virt. eigenvalues -- 0.18736 0.18752 0.19053 0.19631 0.19810 Alpha virt. eigenvalues -- 0.19878 0.20210 0.20555 0.21327 0.22126 Alpha virt. eigenvalues -- 0.22358 0.22631 0.23311 0.23653 0.24157 Alpha virt. eigenvalues -- 0.24603 0.24730 0.26249 0.27085 0.27518 Alpha virt. eigenvalues -- 0.28310 0.29445 0.30870 0.31099 0.31476 Alpha virt. eigenvalues -- 0.32487 0.33767 0.34950 0.35928 0.36324 Alpha virt. eigenvalues -- 0.36684 0.38749 0.39245 0.40883 0.43129 Alpha virt. eigenvalues -- 0.45145 0.46227 0.47891 0.48182 0.49307 Alpha virt. eigenvalues -- 0.50126 0.50801 0.50951 0.51757 0.51916 Alpha virt. eigenvalues -- 0.52153 0.53018 0.53155 0.53587 0.53873 Alpha virt. eigenvalues -- 0.54398 0.55277 0.55543 0.56447 0.56683 Alpha virt. eigenvalues -- 0.57260 0.57488 0.57774 0.57901 0.58614 Alpha virt. eigenvalues -- 0.58851 0.59214 0.59296 0.59940 0.60554 Alpha virt. eigenvalues -- 0.61091 0.62011 0.62146 0.62280 0.62985 Alpha virt. eigenvalues -- 0.64088 0.64634 0.65160 0.65284 0.66131 Alpha virt. eigenvalues -- 0.66640 0.67085 0.67600 0.68623 0.68911 Alpha virt. eigenvalues -- 0.69447 0.70528 0.70935 0.72029 0.72344 Alpha virt. eigenvalues -- 0.73132 0.73374 0.74200 0.74511 0.75593 Alpha virt. eigenvalues -- 0.76762 0.77058 0.77719 0.78351 0.78574 Alpha virt. eigenvalues -- 0.79169 0.79503 0.79975 0.80473 0.80794 Alpha virt. eigenvalues -- 0.81190 0.81623 0.82671 0.83024 0.83868 Alpha virt. eigenvalues -- 0.84043 0.84496 0.84701 0.85067 0.85632 Alpha virt. eigenvalues -- 0.85808 0.86015 0.86285 0.86718 0.86986 Alpha virt. eigenvalues -- 0.87139 0.87529 0.88161 0.88551 0.88954 Alpha virt. eigenvalues -- 0.89314 0.89661 0.89909 0.90990 0.91288 Alpha virt. eigenvalues -- 0.91791 0.93042 0.93492 0.93679 0.95200 Alpha virt. eigenvalues -- 0.95250 0.95359 0.95796 0.95995 0.96682 Alpha virt. eigenvalues -- 0.97630 0.98620 0.98977 0.99920 1.00337 Alpha virt. eigenvalues -- 1.01164 1.01696 1.02048 1.02585 1.03045 Alpha virt. eigenvalues -- 1.03777 1.04306 1.04869 1.06136 1.06484 Alpha virt. eigenvalues -- 1.06874 1.07762 1.08095 1.08843 1.09085 Alpha virt. eigenvalues -- 1.09593 1.10538 1.10878 1.11501 1.11837 Alpha virt. eigenvalues -- 1.11907 1.12750 1.13554 1.14178 1.14226 Alpha virt. eigenvalues -- 1.15205 1.15879 1.17025 1.17649 1.17893 Alpha virt. eigenvalues -- 1.19146 1.20235 1.20684 1.22127 1.22820 Alpha virt. eigenvalues -- 1.23473 1.24375 1.24783 1.25287 1.26241 Alpha virt. eigenvalues -- 1.26903 1.28007 1.28541 1.29036 1.29617 Alpha virt. eigenvalues -- 1.30657 1.32491 1.32963 1.33643 1.34851 Alpha virt. eigenvalues -- 1.35783 1.35862 1.36682 1.37476 1.38492 Alpha virt. eigenvalues -- 1.38855 1.39132 1.40433 1.40933 1.41577 Alpha virt. eigenvalues -- 1.42710 1.44117 1.44412 1.45280 1.46309 Alpha virt. eigenvalues -- 1.46783 1.46805 1.48110 1.48536 1.50466 Alpha virt. eigenvalues -- 1.50811 1.51433 1.51749 1.52804 1.53553 Alpha virt. eigenvalues -- 1.54043 1.54510 1.55566 1.56876 1.57361 Alpha virt. eigenvalues -- 1.58744 1.58997 1.60576 1.61435 1.62257 Alpha virt. eigenvalues -- 1.62657 1.63735 1.64238 1.64860 1.65785 Alpha virt. eigenvalues -- 1.66288 1.66962 1.67335 1.68123 1.68603 Alpha virt. eigenvalues -- 1.69228 1.69712 1.70094 1.71351 1.71999 Alpha virt. eigenvalues -- 1.72504 1.72741 1.73502 1.74063 1.74469 Alpha virt. eigenvalues -- 1.75108 1.75537 1.75926 1.76731 1.77238 Alpha virt. eigenvalues -- 1.77554 1.77905 1.78435 1.79176 1.79829 Alpha virt. eigenvalues -- 1.79909 1.80603 1.81366 1.82951 1.83258 Alpha virt. eigenvalues -- 1.83610 1.84633 1.85196 1.85685 1.86698 Alpha virt. eigenvalues -- 1.86784 1.87299 1.87370 1.87922 1.88146 Alpha virt. eigenvalues -- 1.88695 1.89720 1.90266 1.90653 1.91707 Alpha virt. eigenvalues -- 1.92017 1.92571 1.93711 1.93891 1.95045 Alpha virt. eigenvalues -- 1.95406 1.95663 1.96098 1.96800 1.97698 Alpha virt. eigenvalues -- 1.98454 1.98637 1.99656 2.00182 2.00726 Alpha virt. eigenvalues -- 2.00990 2.01497 2.02059 2.03005 2.03974 Alpha virt. eigenvalues -- 2.04180 2.05235 2.06703 2.06909 2.07221 Alpha virt. eigenvalues -- 2.07691 2.07961 2.08011 2.09388 2.10114 Alpha virt. eigenvalues -- 2.10941 2.12078 2.12887 2.12913 2.13099 Alpha virt. eigenvalues -- 2.13973 2.14377 2.16021 2.16669 2.17629 Alpha virt. eigenvalues -- 2.18190 2.19018 2.19150 2.20021 2.21125 Alpha virt. eigenvalues -- 2.21607 2.21982 2.22535 2.23162 2.24026 Alpha virt. eigenvalues -- 2.24649 2.25426 2.26546 2.27057 2.28011 Alpha virt. eigenvalues -- 2.29281 2.29767 2.30366 2.31395 2.31704 Alpha virt. eigenvalues -- 2.33006 2.33796 2.35588 2.36659 2.37858 Alpha virt. eigenvalues -- 2.38180 2.39004 2.39852 2.40834 2.42282 Alpha virt. eigenvalues -- 2.44527 2.44796 2.46339 2.46854 2.47703 Alpha virt. eigenvalues -- 2.48079 2.48862 2.50019 2.50829 2.51692 Alpha virt. eigenvalues -- 2.52344 2.53399 2.54141 2.54303 2.55113 Alpha virt. eigenvalues -- 2.55780 2.56167 2.56626 2.56926 2.57817 Alpha virt. eigenvalues -- 2.60015 2.61274 2.61699 2.62375 2.62643 Alpha virt. eigenvalues -- 2.63509 2.64834 2.65247 2.65378 2.66873 Alpha virt. eigenvalues -- 2.67054 2.67691 2.68457 2.69236 2.71491 Alpha virt. eigenvalues -- 2.72245 2.73780 2.74765 2.77537 2.77862 Alpha virt. eigenvalues -- 2.78271 2.80042 2.81020 2.82467 2.84870 Alpha virt. eigenvalues -- 2.86192 2.86879 2.88380 2.88867 2.89043 Alpha virt. eigenvalues -- 2.90264 2.90595 2.93092 2.94661 2.96894 Alpha virt. eigenvalues -- 2.97575 2.97901 2.98916 2.99344 3.00916 Alpha virt. eigenvalues -- 3.04016 3.04700 3.07536 3.07976 3.08838 Alpha virt. eigenvalues -- 3.10736 3.11622 3.18811 3.19329 3.20425 Alpha virt. eigenvalues -- 3.27714 3.74223 3.77370 3.82801 3.85357 Alpha virt. eigenvalues -- 3.87784 3.92770 3.93974 3.96592 4.00538 Alpha virt. eigenvalues -- 4.00982 4.02052 4.09986 4.14029 4.16207 Alpha virt. eigenvalues -- 4.18812 4.21882 4.26031 4.27211 4.29402 Alpha virt. eigenvalues -- 4.29979 4.32534 4.34679 4.36406 4.38974 Alpha virt. eigenvalues -- 4.39206 4.43491 4.43726 4.47989 4.50991 Alpha virt. eigenvalues -- 4.54897 4.57955 4.59674 4.61025 4.64937 Alpha virt. eigenvalues -- 4.68303 4.68854 4.76155 4.91359 4.95550 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.295357 2 C 0.335249 3 C 0.082003 4 C 0.097913 5 C -0.220744 6 H 0.165129 7 H 0.154485 8 H 0.176776 9 H 0.162965 10 O -0.533805 11 O -0.540062 12 O -0.665229 13 H 0.452542 14 O -0.633900 15 H 0.398109 16 C 0.573620 17 O -0.448411 18 O -0.452874 19 C -0.227457 20 H 0.173903 21 H 0.185801 22 H 0.168861 23 C 0.037388 24 C 0.400122 25 C 0.025700 26 C 0.127456 27 C 0.020840 28 H 0.191866 29 H 0.145596 30 H 0.173766 31 H 0.211601 32 H 0.153808 33 O -0.522698 34 O -0.559869 35 O -0.664074 36 H 0.440457 37 O -0.632130 38 H 0.407876 39 C 0.660230 40 O -0.443946 41 O -0.483401 42 C -0.249200 43 H 0.159432 44 H 0.177784 45 H 0.231908 46 C 0.007581 47 C 0.330808 48 C 0.072926 49 C 0.095953 50 C 0.107070 51 H 0.192783 52 H 0.152810 53 H 0.167884 54 H 0.191241 55 H 0.149145 56 O -0.517043 57 O -0.633648 58 H 0.410850 59 O -0.644420 60 H 0.425744 61 O -0.660477 62 H 0.423014 63 C 0.617745 64 O -0.438166 65 O -0.460112 66 C -0.211780 67 H 0.171983 68 H 0.172776 69 H 0.164590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295357 2 C 0.498214 3 C 0.247132 4 C 0.252398 5 C -0.043968 10 O -0.533805 11 O -0.540062 12 O -0.212687 14 O -0.235791 16 C 0.573620 17 O -0.448411 18 O -0.452874 19 C 0.301108 23 C 0.229254 24 C 0.553930 25 C 0.171296 26 C 0.301222 27 C 0.232441 33 O -0.522698 34 O -0.559869 35 O -0.223617 37 O -0.224253 39 C 0.660230 40 O -0.443946 41 O -0.483401 42 C 0.319924 46 C 0.200363 47 C 0.479953 48 C 0.225736 49 C 0.263837 50 C 0.298311 56 O -0.517043 57 O -0.222798 59 O -0.218676 61 O -0.237463 63 C 0.617745 64 O -0.438166 65 O -0.460112 66 C 0.297570 APT charges: 1 1 C 0.368373 2 C 0.949341 3 C 0.294324 4 C 0.519225 5 C -0.232015 6 H -0.002676 7 H -0.074731 8 H 0.062499 9 H -0.039411 10 O -0.832244 11 O -0.863110 12 O -0.667118 13 H 0.394884 14 O -0.625953 15 H 0.261514 16 C 1.262251 17 O -0.827225 18 O -0.781713 19 C 0.476842 20 H -0.017359 21 H 0.020490 22 H -0.017248 23 C 0.360227 24 C 0.956722 25 C 0.280503 26 C 0.443749 27 C 0.363731 28 H -0.013386 29 H -0.040546 30 H -0.026338 31 H 0.062955 32 H -0.062912 33 O -0.779191 34 O -0.889306 35 O -0.684466 36 H 0.384173 37 O -0.616666 38 H 0.294168 39 C 1.167200 40 O -0.837547 41 O -0.868254 42 C 0.484634 43 H -0.026980 44 H -0.015573 45 H 0.061722 46 C 0.313913 47 C 0.900232 48 C 0.378489 49 C 0.376881 50 C 0.394445 51 H 0.013256 52 H -0.071604 53 H -0.023416 54 H 0.027096 55 H -0.073533 56 O -0.814057 57 O -0.691270 58 H 0.284426 59 O -0.616588 60 H 0.313832 61 O -0.667563 62 H 0.316764 63 C 1.148950 64 O -0.786563 65 O -0.787336 66 C 0.469502 67 H -0.015177 68 H 0.004023 69 H -0.022259 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.368373 2 C 0.909930 3 C 0.291648 4 C 0.444494 5 C -0.169516 10 O -0.832244 11 O -0.863110 12 O -0.272234 14 O -0.364439 16 C 1.262251 17 O -0.827225 18 O -0.781713 19 C 0.462724 23 C 0.346841 24 C 0.893811 25 C 0.239957 26 C 0.417411 27 C 0.426686 33 O -0.779191 34 O -0.889306 35 O -0.300293 37 O -0.322499 39 C 1.167200 40 O -0.837547 41 O -0.868254 42 C 0.503803 46 C 0.327169 47 C 0.826699 48 C 0.306885 49 C 0.353464 50 C 0.421541 56 O -0.814057 57 O -0.406845 59 O -0.302756 61 O -0.350799 63 C 1.148950 64 O -0.786563 65 O -0.787336 66 C 0.436089 Electronic spatial extent (au): = 21972.4884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.1407 Y= -2.2628 Z= 1.1784 Tot= 9.4901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.6973 YY= -249.1113 ZZ= -219.6189 XY= 15.7069 XZ= 13.6330 YZ= -15.0363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.1119 YY= -22.3021 ZZ= 7.1903 XY= 15.7069 XZ= 13.6330 YZ= -15.0363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 376.4180 YYY= 57.9134 ZZZ= 14.1437 XYY= 95.4197 XXY= -65.0413 XXZ= 73.9343 XZZ= 73.6095 YZZ= -8.9398 YYZ= -48.9364 XYZ= 50.5004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18438.8501 YYYY= -4842.5399 ZZZZ= -2617.3737 XXXY= 942.7169 XXXZ= 993.8606 YYYX= -102.6316 YYYZ= -387.5070 ZZZX= 510.9556 ZZZY= -330.4812 XXYY= -4481.0975 XXZZ= -3758.4489 YYZZ= -1252.5802 XXYZ= -399.0675 YYXZ= 294.7460 ZZXY= 101.5706 N-N= 5.283199551246D+03 E-N=-1.565351077863D+04 KE= 2.153490580079D+03 Exact polarizability: 326.581 10.753 257.642 -18.736 -3.561 225.078 Approx polarizability: 415.036 16.120 382.650 -15.386 -14.339 353.774 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 4 17:02:32 2014, MaxMem= 1048576000 cpu: 6.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Feb 4 17:02:33 2014, MaxMem= 1048576000 cpu: 4.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 4 17:02:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 4 17:11:28 2014, MaxMem= 1048576000 cpu: 4273.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.59624371D+00-8.90235661D-01 4.63633411D-01 Polarizability= 3.26580529D+02 1.07531833D+01 2.57642291D+02 -1.87364164D+01-3.56081366D+00 2.25077693D+02 Full mass-weighted force constant matrix: Low frequencies --- -7.9022 -4.9379 -3.1038 0.0005 0.0010 0.0011 Low frequencies --- 10.0389 17.9703 30.1504 Diagonal vibrational polarizability: 454.3462506 161.5935285 175.5431622 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 9.8448 17.8733 30.1275 Red. masses -- 7.2838 7.6695 5.1489 Frc consts -- 0.0004 0.0014 0.0028 IR Inten -- 0.4377 0.2285 0.3994 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.06 0.07 0.05 -0.04 0.02 0.01 0.02 2 6 0.03 -0.03 0.00 0.00 -0.01 0.00 0.04 0.03 0.02 3 6 -0.01 0.01 0.01 -0.02 0.01 0.02 0.03 0.00 0.07 4 6 0.01 0.04 0.05 -0.02 0.07 0.01 0.05 -0.01 0.11 5 6 0.06 0.04 0.07 0.04 0.09 -0.02 0.04 -0.01 0.09 6 1 -0.04 0.00 0.00 -0.06 0.00 0.05 0.05 0.01 0.08 7 1 -0.01 0.07 0.06 -0.03 0.09 0.02 0.03 -0.04 0.15 8 1 0.08 0.06 0.10 0.05 0.13 -0.03 0.05 -0.02 0.12 9 1 0.05 -0.04 0.00 -0.01 0.01 0.01 0.07 0.07 0.03 10 8 0.07 -0.02 0.03 0.06 -0.01 -0.03 0.02 0.03 -0.02 11 8 0.02 -0.06 -0.03 0.00 -0.07 0.01 0.03 0.04 -0.02 12 8 -0.03 0.02 0.02 -0.01 -0.03 0.01 -0.02 -0.02 0.07 13 1 -0.01 0.02 0.02 0.00 -0.04 -0.01 -0.03 -0.03 0.03 14 8 0.02 0.02 0.03 -0.05 0.10 0.03 0.12 0.01 0.13 15 1 0.03 0.03 0.05 -0.04 0.14 0.02 0.14 0.02 0.15 16 6 0.14 0.01 0.10 0.12 0.06 -0.06 0.01 0.02 -0.01 17 8 0.16 -0.01 0.10 0.17 0.03 -0.05 -0.08 0.05 -0.17 18 8 0.16 0.02 0.13 0.12 0.11 -0.08 0.06 0.00 0.09 19 6 0.13 -0.02 0.06 0.17 -0.02 -0.03 -0.17 0.03 -0.26 20 1 0.12 -0.06 0.02 0.14 -0.07 -0.03 -0.09 0.14 -0.29 21 1 0.08 0.01 0.06 0.15 0.00 -0.04 -0.21 -0.09 -0.18 22 1 0.15 -0.02 0.08 0.23 -0.03 -0.02 -0.27 0.02 -0.39 23 6 -0.02 -0.01 -0.05 -0.01 -0.06 0.01 0.00 0.00 -0.04 24 6 -0.02 -0.02 -0.05 -0.01 -0.04 0.02 0.00 0.00 -0.05 25 6 0.00 -0.01 -0.07 0.00 -0.04 0.01 0.00 0.00 -0.05 26 6 0.00 -0.02 -0.10 0.01 -0.06 0.01 0.00 0.01 -0.02 27 6 -0.01 -0.03 -0.05 0.00 -0.06 0.01 0.00 0.01 -0.02 28 1 -0.02 -0.01 -0.05 0.01 -0.07 0.02 -0.02 -0.01 -0.05 29 1 -0.01 -0.02 -0.06 0.01 -0.04 0.01 0.01 0.00 -0.06 30 1 0.02 0.02 -0.12 0.02 -0.05 0.01 -0.02 0.00 -0.02 31 1 -0.02 -0.02 -0.04 0.00 -0.07 0.01 -0.01 0.01 0.00 32 1 -0.04 -0.03 -0.06 -0.01 -0.05 0.02 -0.01 0.01 -0.06 33 8 -0.02 -0.01 -0.05 -0.03 -0.05 0.02 0.02 0.00 -0.06 34 8 -0.03 -0.01 -0.03 -0.02 -0.03 0.01 0.00 0.00 -0.04 35 8 0.02 0.01 -0.05 0.01 -0.03 0.02 -0.02 0.01 -0.06 36 1 0.02 0.00 -0.03 0.01 0.01 0.01 -0.01 0.03 -0.07 37 8 0.01 -0.07 -0.14 0.01 -0.06 0.00 0.01 0.02 -0.01 38 1 0.00 -0.10 -0.11 -0.01 -0.07 0.00 0.03 0.02 0.00 39 6 -0.02 -0.01 -0.04 0.00 -0.07 -0.02 -0.02 -0.01 -0.04 40 8 0.00 -0.03 -0.09 0.00 -0.07 -0.03 -0.04 0.01 -0.02 41 8 -0.03 0.00 0.00 0.00 -0.07 -0.04 -0.01 -0.04 -0.06 42 6 0.00 -0.06 -0.14 0.00 -0.06 0.00 -0.05 0.05 0.03 43 1 -0.03 -0.09 -0.11 0.02 -0.07 0.01 -0.02 0.08 0.01 44 1 0.01 -0.09 -0.18 0.01 -0.07 -0.01 -0.06 0.07 0.06 45 1 0.02 -0.03 -0.15 -0.02 -0.06 0.01 -0.08 0.03 0.04 46 6 -0.06 0.02 -0.02 -0.06 0.01 0.06 0.00 -0.01 0.04 47 6 -0.05 0.02 0.12 -0.02 0.10 -0.07 -0.01 -0.04 0.04 48 6 0.02 -0.01 0.10 -0.06 0.13 -0.07 0.02 0.02 0.02 49 6 0.02 -0.01 0.04 -0.04 0.07 -0.03 0.01 0.03 -0.03 50 6 -0.02 -0.01 -0.02 -0.05 0.02 0.03 0.01 0.02 -0.01 51 1 -0.04 0.00 -0.02 -0.11 0.06 0.08 0.02 0.01 0.07 52 1 0.04 -0.01 0.16 -0.04 0.17 -0.12 0.01 0.03 0.00 53 1 0.08 -0.01 0.02 -0.07 0.08 -0.02 0.02 0.07 -0.04 54 1 0.00 -0.04 -0.05 -0.07 0.04 0.06 0.02 0.05 0.00 55 1 -0.09 0.03 0.16 0.05 0.10 -0.12 -0.04 -0.07 0.02 56 8 -0.09 0.05 0.05 -0.01 0.02 -0.01 -0.02 -0.05 0.04 57 8 -0.04 0.01 0.15 -0.08 0.16 -0.08 0.01 -0.05 0.10 58 1 -0.09 0.03 0.16 -0.05 0.14 -0.08 0.00 -0.08 0.12 59 8 0.07 -0.02 0.08 -0.15 0.16 -0.03 0.04 0.06 0.06 60 1 0.06 -0.02 0.12 -0.16 0.19 -0.05 0.05 0.04 0.09 61 8 -0.01 -0.01 0.03 0.04 0.06 -0.05 -0.01 0.01 -0.07 62 1 -0.05 0.00 0.02 0.06 0.02 -0.03 -0.01 -0.01 -0.07 63 6 -0.10 0.04 -0.08 -0.07 -0.07 0.12 -0.01 -0.04 0.04 64 8 -0.17 0.07 -0.09 -0.02 -0.12 0.12 -0.04 -0.08 0.04 65 8 -0.08 0.02 -0.13 -0.13 -0.08 0.18 0.00 -0.02 0.05 66 6 -0.19 0.10 -0.03 0.05 -0.14 0.05 -0.05 -0.10 0.02 67 1 -0.24 0.12 -0.06 0.08 -0.20 0.08 -0.07 -0.12 0.01 68 1 -0.15 0.08 -0.01 0.06 -0.12 0.02 -0.04 -0.08 -0.01 69 1 -0.20 0.12 0.02 0.05 -0.11 0.02 -0.05 -0.10 0.04 4 5 6 A A A Frequencies -- 36.3621 45.7017 50.0119 Red. masses -- 6.0946 5.9146 6.1537 Frc consts -- 0.0047 0.0073 0.0091 IR Inten -- 2.0647 1.1740 1.6191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.03 0.01 -0.03 -0.02 0.01 0.00 2 6 -0.01 0.01 -0.04 -0.03 -0.05 -0.02 -0.04 -0.01 0.01 3 6 -0.01 0.04 -0.07 -0.04 -0.03 -0.03 -0.03 0.01 -0.02 4 6 -0.02 0.02 -0.08 -0.06 0.04 -0.07 -0.06 0.03 -0.07 5 6 0.00 0.01 0.01 0.00 0.05 -0.06 -0.04 0.02 -0.05 6 1 -0.02 0.04 -0.10 -0.09 -0.03 0.01 -0.05 0.00 -0.01 7 1 -0.01 0.08 -0.10 -0.05 0.08 -0.09 -0.03 0.06 -0.12 8 1 0.01 -0.01 0.05 0.01 0.08 -0.05 -0.04 0.03 -0.06 9 1 -0.03 -0.02 -0.05 -0.06 -0.04 -0.02 -0.07 -0.03 0.00 10 8 0.00 0.01 0.00 0.02 -0.04 -0.03 -0.02 -0.01 0.03 11 8 -0.01 0.01 -0.03 -0.03 -0.10 0.01 -0.03 -0.01 0.04 12 8 0.00 0.08 -0.06 0.00 -0.07 -0.04 0.02 0.00 -0.03 13 1 0.05 0.06 -0.04 0.00 -0.07 -0.06 0.04 -0.01 -0.02 14 8 -0.04 -0.04 -0.12 -0.13 0.04 -0.07 -0.13 0.01 -0.09 15 1 -0.04 -0.06 -0.11 -0.13 0.07 -0.08 -0.14 0.01 -0.11 16 6 0.03 -0.02 0.13 0.10 0.00 0.01 0.00 0.00 0.05 17 8 -0.04 0.01 0.00 0.09 -0.01 -0.04 0.00 -0.01 0.03 18 8 0.13 -0.07 0.31 0.15 0.01 0.10 0.03 -0.01 0.09 19 6 -0.19 0.03 -0.15 0.01 -0.04 -0.13 -0.04 -0.01 -0.02 20 1 -0.08 0.13 -0.25 0.04 -0.02 -0.19 -0.02 0.01 -0.05 21 1 -0.28 -0.07 -0.07 -0.07 -0.07 -0.08 -0.08 -0.03 0.01 22 1 -0.31 0.03 -0.27 -0.02 -0.05 -0.19 -0.07 -0.01 -0.04 23 6 0.03 -0.01 -0.01 -0.03 -0.01 0.04 0.00 -0.04 0.05 24 6 -0.01 0.00 0.03 0.00 -0.01 0.02 0.04 -0.02 0.01 25 6 -0.02 -0.01 0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 26 6 -0.01 0.00 0.01 0.03 -0.03 -0.01 0.02 -0.02 0.10 27 6 0.00 0.00 -0.02 0.00 -0.05 0.01 0.00 -0.03 0.06 28 1 0.04 -0.02 0.00 -0.01 0.02 0.03 0.01 -0.06 0.06 29 1 -0.06 0.00 0.10 0.05 0.00 -0.03 0.12 -0.01 -0.09 30 1 0.02 0.00 0.01 0.04 -0.01 -0.02 -0.05 -0.10 0.15 31 1 0.01 0.01 -0.03 0.01 -0.06 0.00 0.01 -0.06 0.05 32 1 -0.03 0.03 0.03 0.01 -0.04 0.03 0.07 -0.05 0.03 33 8 0.01 -0.01 0.01 -0.04 0.00 0.05 -0.02 -0.01 0.05 34 8 -0.01 0.00 0.04 -0.01 0.03 0.02 0.04 -0.01 -0.02 35 8 0.03 -0.06 0.10 0.01 0.05 -0.02 -0.08 0.08 -0.10 36 1 0.02 -0.06 0.14 0.01 0.02 -0.03 -0.05 0.09 -0.19 37 8 -0.06 -0.01 -0.02 0.06 -0.05 -0.02 0.10 0.06 0.22 38 1 -0.05 -0.01 -0.02 0.01 -0.07 -0.03 0.06 0.13 0.14 39 6 0.05 0.00 -0.03 -0.06 -0.03 0.04 0.01 -0.05 0.01 40 8 0.08 -0.02 -0.08 -0.12 0.02 0.16 0.05 -0.08 -0.09 41 8 0.04 0.03 -0.02 -0.03 -0.09 -0.06 0.00 -0.02 0.05 42 6 0.09 -0.06 -0.08 -0.14 0.12 0.25 0.06 -0.13 -0.13 43 1 0.07 -0.10 -0.05 -0.06 0.21 0.20 0.02 -0.19 -0.08 44 1 0.12 -0.09 -0.11 -0.18 0.19 0.34 0.08 -0.18 -0.21 45 1 0.09 -0.04 -0.09 -0.19 0.06 0.28 0.08 -0.07 -0.15 46 6 -0.01 0.00 0.01 0.02 0.01 -0.01 0.01 0.02 0.01 47 6 0.01 0.05 -0.03 0.00 -0.03 0.00 -0.02 -0.06 0.02 48 6 -0.02 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.06 -0.03 49 6 -0.01 -0.04 0.05 -0.02 0.00 0.01 -0.01 0.09 -0.10 50 6 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.00 0.05 -0.02 51 1 -0.04 0.00 -0.01 0.03 -0.02 -0.03 0.03 0.02 0.03 52 1 -0.01 0.00 0.00 -0.03 -0.04 0.00 0.00 0.07 -0.07 53 1 -0.03 -0.09 0.07 -0.03 0.00 0.01 0.01 0.19 -0.12 54 1 0.00 -0.04 0.02 -0.01 0.01 0.01 -0.03 0.07 0.02 55 1 0.07 0.09 -0.02 -0.02 -0.03 0.00 -0.10 -0.12 -0.02 56 8 0.02 0.03 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.01 57 8 -0.04 0.09 -0.10 0.02 -0.05 0.00 0.06 -0.12 0.11 58 1 -0.01 0.12 -0.12 0.03 -0.05 -0.01 0.03 -0.18 0.14 59 8 -0.08 -0.04 -0.05 0.01 -0.03 -0.01 0.07 0.13 0.06 60 1 -0.09 -0.01 -0.09 0.02 -0.04 -0.01 0.08 0.08 0.11 61 8 0.03 -0.01 0.11 -0.03 0.01 0.01 -0.03 0.03 -0.21 62 1 0.03 0.02 0.11 -0.04 0.01 0.01 -0.01 -0.02 -0.19 63 6 -0.01 -0.01 0.02 0.06 0.07 -0.02 0.00 0.01 0.01 64 8 0.03 0.01 0.02 0.06 0.10 -0.02 0.02 0.04 0.01 65 8 -0.04 -0.03 0.02 0.09 0.09 -0.03 -0.01 -0.01 0.00 66 6 0.06 0.02 0.02 0.02 0.09 0.00 0.02 0.04 0.02 67 1 0.09 0.03 0.04 0.03 0.12 0.00 0.03 0.05 0.02 68 1 0.06 0.01 0.04 -0.01 0.09 0.01 0.02 0.04 0.03 69 1 0.07 0.03 -0.01 0.03 0.06 -0.01 0.03 0.05 0.01 7 8 9 A A A Frequencies -- 55.1462 69.2887 76.1914 Red. masses -- 6.0002 6.8529 6.6452 Frc consts -- 0.0108 0.0194 0.0227 IR Inten -- 0.2981 1.9974 8.2176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.02 0.01 -0.01 -0.01 0.03 -0.02 2 6 -0.01 0.01 0.02 -0.01 0.03 -0.05 0.01 0.06 -0.05 3 6 0.01 0.02 -0.01 0.00 0.00 -0.02 0.02 0.03 -0.03 4 6 -0.01 0.03 -0.05 0.00 0.00 -0.02 0.02 0.02 -0.03 5 6 -0.01 0.03 -0.04 0.00 -0.01 0.01 0.01 0.02 -0.01 6 1 0.00 0.02 0.00 0.01 0.00 0.01 0.03 0.03 -0.01 7 1 0.01 0.04 -0.07 0.00 0.01 -0.02 0.02 0.02 -0.03 8 1 -0.02 0.03 -0.06 0.01 -0.03 0.07 0.01 -0.01 0.03 9 1 -0.03 0.01 0.02 0.00 0.05 -0.05 0.01 0.07 -0.04 10 8 0.00 0.02 0.03 -0.03 0.02 -0.08 -0.01 0.05 -0.06 11 8 0.00 0.01 0.04 0.00 0.07 -0.06 0.01 0.09 -0.04 12 8 0.04 0.02 -0.01 -0.01 -0.05 -0.03 0.00 0.00 -0.04 13 1 0.05 0.02 0.00 -0.01 -0.06 -0.08 0.02 -0.02 -0.07 14 8 -0.06 0.02 -0.05 0.01 -0.02 -0.03 0.03 0.01 -0.03 15 1 -0.07 0.03 -0.07 -0.02 -0.05 -0.03 0.02 -0.01 -0.04 16 6 -0.01 0.02 0.01 0.02 -0.01 0.07 -0.01 0.01 0.04 17 8 -0.03 0.03 -0.01 0.06 -0.03 0.14 -0.01 0.03 0.09 18 8 0.00 0.01 0.03 0.02 -0.02 0.08 -0.01 -0.01 0.05 19 6 -0.04 0.03 -0.03 0.05 0.01 0.13 0.01 0.06 0.10 20 1 -0.02 0.06 -0.03 0.04 -0.04 0.10 0.01 0.06 0.10 21 1 -0.04 -0.01 -0.01 0.04 0.07 0.10 0.03 0.08 0.08 22 1 -0.07 0.03 -0.06 0.07 0.02 0.19 0.00 0.07 0.12 23 6 0.03 -0.01 0.06 -0.01 -0.04 -0.10 0.02 -0.03 -0.07 24 6 0.05 -0.04 0.03 -0.02 0.08 -0.05 0.02 -0.01 -0.05 25 6 0.02 -0.03 0.03 0.01 0.04 0.06 0.00 -0.04 0.02 26 6 0.01 -0.01 0.07 0.01 0.00 0.08 -0.01 -0.02 0.06 27 6 0.02 0.00 0.05 0.01 -0.02 -0.02 0.02 -0.01 -0.02 28 1 0.02 0.00 0.06 -0.03 -0.08 -0.09 -0.03 -0.04 -0.08 29 1 0.03 -0.04 0.02 0.01 0.10 0.12 -0.01 -0.01 0.06 30 1 -0.02 -0.03 0.08 0.02 -0.08 0.14 -0.04 -0.09 0.10 31 1 0.03 0.00 0.04 0.01 -0.07 -0.01 0.02 -0.03 -0.01 32 1 0.08 -0.04 0.05 -0.06 0.16 -0.07 0.01 0.05 -0.06 33 8 0.03 -0.02 0.06 0.01 0.02 -0.15 0.07 -0.04 -0.12 34 8 0.07 -0.06 -0.02 -0.04 0.11 -0.02 0.03 -0.04 -0.05 35 8 0.00 -0.03 0.02 0.01 -0.05 0.07 -0.01 -0.11 0.02 36 1 0.00 -0.01 -0.01 0.01 -0.02 0.09 0.00 -0.06 0.02 37 8 0.02 0.02 0.10 0.01 0.09 0.16 -0.02 0.08 0.14 38 1 0.01 0.05 0.08 0.02 0.15 0.11 0.01 0.14 0.09 39 6 0.04 0.01 0.07 -0.04 -0.07 -0.13 -0.01 -0.03 -0.02 40 8 0.03 0.01 0.12 -0.08 -0.05 -0.11 -0.08 0.02 0.10 41 8 0.04 0.01 0.05 -0.03 -0.11 -0.15 0.01 -0.08 -0.09 42 6 0.03 0.02 0.11 -0.10 0.03 -0.05 -0.09 0.11 0.12 43 1 0.03 0.04 0.09 -0.03 0.07 -0.03 -0.05 0.19 0.03 44 1 0.02 0.04 0.13 -0.12 0.05 -0.03 -0.16 0.18 0.21 45 1 0.04 0.00 0.11 -0.15 0.04 -0.03 -0.09 0.03 0.13 46 6 -0.02 0.00 -0.06 0.05 0.03 0.02 -0.02 -0.01 -0.02 47 6 0.02 0.08 -0.01 0.02 -0.02 -0.01 0.01 0.02 0.03 48 6 0.06 0.02 0.00 -0.01 -0.01 0.00 0.05 0.01 0.02 49 6 0.07 -0.02 -0.03 -0.02 0.02 0.03 0.06 -0.02 -0.02 50 6 0.03 -0.05 -0.04 0.01 0.07 0.00 0.03 -0.03 -0.05 51 1 -0.04 0.01 -0.07 0.06 0.04 0.04 -0.03 0.02 0.00 52 1 0.08 0.02 0.04 -0.03 -0.03 -0.01 0.08 0.02 0.04 53 1 0.10 -0.02 -0.03 -0.04 -0.02 0.04 0.09 -0.02 -0.03 54 1 0.01 -0.09 -0.05 0.05 0.10 -0.02 0.03 -0.05 -0.06 55 1 0.05 0.11 0.02 0.01 -0.03 -0.01 -0.01 0.02 0.05 56 8 0.00 0.06 -0.03 0.03 -0.01 0.01 -0.02 0.02 0.00 57 8 -0.02 0.11 -0.03 0.03 -0.04 -0.01 0.01 0.02 0.06 58 1 -0.05 0.16 -0.03 0.05 -0.05 -0.02 -0.01 0.02 0.06 59 8 0.04 -0.01 -0.03 0.00 -0.01 0.00 0.06 0.01 0.02 60 1 0.01 0.03 -0.03 0.01 -0.03 -0.01 0.05 0.02 0.04 61 8 0.07 -0.03 -0.05 -0.03 0.05 0.09 0.05 -0.02 -0.02 62 1 0.09 -0.05 -0.03 -0.04 0.09 0.08 0.05 -0.02 -0.03 63 6 -0.06 -0.02 -0.08 0.07 0.04 0.04 -0.11 -0.09 -0.04 64 8 -0.23 -0.16 -0.11 -0.01 -0.08 0.03 -0.02 0.00 -0.02 65 8 0.03 0.06 -0.08 0.16 0.14 0.08 -0.25 -0.24 -0.07 66 6 -0.24 -0.18 -0.13 -0.11 -0.18 -0.04 0.14 0.13 0.05 67 1 -0.33 -0.28 -0.19 -0.16 -0.24 -0.07 0.21 0.17 0.09 68 1 -0.13 -0.16 -0.21 -0.13 -0.13 -0.14 0.19 0.06 0.16 69 1 -0.27 -0.13 -0.02 -0.12 -0.25 0.03 0.15 0.24 -0.06 10 11 12 A A A Frequencies -- 85.4395 95.8285 96.2544 Red. masses -- 7.1240 7.3631 6.8593 Frc consts -- 0.0306 0.0398 0.0374 IR Inten -- 2.6627 1.0016 0.4115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.01 0.01 0.00 2 6 -0.02 -0.03 0.05 0.02 0.01 -0.04 -0.01 0.01 -0.01 3 6 -0.02 -0.03 0.05 0.03 0.00 -0.04 -0.02 0.00 0.00 4 6 -0.05 0.02 -0.03 0.06 -0.04 0.02 -0.01 0.00 0.01 5 6 -0.04 0.03 -0.08 0.05 -0.05 0.07 -0.01 0.00 0.01 6 1 -0.04 -0.03 0.10 0.05 0.00 -0.08 -0.02 0.00 0.01 7 1 -0.02 0.02 -0.07 0.03 -0.04 0.06 -0.02 0.00 0.02 8 1 -0.05 0.06 -0.14 0.06 -0.08 0.13 -0.01 0.00 0.02 9 1 -0.02 -0.04 0.05 0.01 0.03 -0.03 0.00 0.01 -0.01 10 8 0.00 -0.03 0.07 0.01 0.00 -0.08 -0.01 0.00 -0.02 11 8 -0.01 -0.04 0.05 0.02 0.02 -0.02 -0.01 0.01 -0.02 12 8 0.05 -0.10 0.02 -0.01 0.05 -0.02 -0.03 -0.01 0.00 13 1 -0.02 -0.06 0.02 0.03 0.03 -0.02 -0.02 -0.01 -0.01 14 8 -0.15 0.05 0.00 0.15 -0.08 -0.01 0.00 0.01 0.02 15 1 -0.15 0.12 -0.04 0.14 -0.15 0.02 0.01 0.01 0.02 16 6 0.00 0.00 -0.01 0.04 -0.02 -0.01 -0.01 0.00 0.01 17 8 0.01 -0.01 -0.01 0.05 -0.03 -0.02 0.00 0.00 0.01 18 8 0.00 0.01 -0.01 0.05 -0.01 0.00 -0.01 0.00 0.01 19 6 -0.04 -0.02 -0.06 0.06 -0.04 -0.01 0.00 0.01 0.01 20 1 -0.01 -0.01 -0.09 0.05 -0.06 -0.01 -0.01 0.00 0.01 21 1 -0.08 -0.03 -0.03 0.06 -0.01 -0.02 0.00 0.01 0.01 22 1 -0.05 -0.02 -0.09 0.08 -0.04 0.02 0.00 0.01 0.02 23 6 -0.05 0.06 0.02 0.05 0.03 0.04 -0.01 -0.01 -0.02 24 6 0.01 0.09 -0.03 -0.01 0.01 0.07 0.01 -0.03 -0.05 25 6 0.04 0.10 -0.03 0.02 0.06 -0.04 0.02 0.01 -0.13 26 6 0.05 0.06 -0.02 0.03 0.02 0.03 0.01 -0.01 0.00 27 6 0.00 0.03 0.03 0.03 0.02 -0.01 -0.01 -0.01 -0.01 28 1 -0.08 0.07 0.00 0.15 0.05 0.09 -0.02 -0.01 -0.02 29 1 0.06 0.10 -0.04 0.11 0.01 -0.14 0.11 -0.03 -0.21 30 1 0.05 0.09 -0.04 0.00 -0.05 0.07 -0.07 -0.08 0.04 31 1 0.00 0.00 0.04 0.04 0.02 -0.03 -0.01 -0.02 -0.01 32 1 0.02 0.08 -0.03 0.00 -0.09 0.08 -0.01 -0.09 -0.06 33 8 -0.01 0.09 -0.02 -0.06 0.05 0.16 -0.01 -0.01 -0.02 34 8 0.01 0.10 -0.03 -0.03 0.04 0.09 -0.01 -0.03 -0.01 35 8 0.05 0.12 -0.03 -0.05 0.22 -0.10 -0.06 0.12 -0.19 36 1 0.03 0.04 -0.02 -0.06 0.08 -0.16 -0.06 0.05 -0.25 37 8 0.11 0.00 -0.04 0.09 0.09 0.13 0.10 0.07 0.12 38 1 0.07 -0.04 -0.03 0.06 0.15 0.06 0.08 0.14 0.06 39 6 -0.09 0.04 0.03 0.06 0.01 -0.04 -0.01 -0.01 -0.01 40 8 -0.10 0.02 -0.07 0.06 0.01 -0.04 -0.01 -0.01 -0.02 41 8 -0.10 0.02 0.11 0.08 -0.01 -0.12 -0.02 -0.01 -0.01 42 6 -0.10 0.01 -0.15 0.07 0.03 0.09 -0.01 -0.02 -0.01 43 1 -0.13 -0.01 -0.15 0.11 0.05 0.11 -0.01 -0.02 -0.01 44 1 -0.13 -0.01 -0.19 0.11 0.04 0.12 0.00 -0.02 -0.01 45 1 -0.05 0.04 -0.17 -0.02 0.01 0.12 -0.01 -0.02 -0.01 46 6 0.04 0.04 -0.03 -0.06 0.05 -0.02 0.02 -0.07 0.06 47 6 0.06 0.02 0.02 -0.06 -0.02 -0.02 0.03 0.09 0.05 48 6 0.07 -0.07 0.05 -0.09 -0.08 0.02 0.05 -0.07 0.07 49 6 0.06 -0.04 0.06 -0.10 -0.04 0.04 0.04 -0.05 0.04 50 6 0.06 0.02 -0.03 -0.06 0.00 0.04 0.02 -0.04 0.02 51 1 0.00 0.09 -0.01 -0.12 0.06 -0.05 0.09 -0.09 0.08 52 1 0.06 -0.10 0.12 -0.11 -0.11 0.05 0.05 -0.12 0.17 53 1 0.09 -0.09 0.06 -0.11 -0.01 0.04 0.08 0.01 0.02 54 1 0.10 0.01 -0.08 -0.08 -0.03 0.04 0.05 -0.02 0.01 55 1 0.04 0.05 0.09 -0.12 -0.02 0.04 0.26 0.20 0.07 56 8 0.06 0.10 -0.02 -0.01 0.12 -0.03 -0.03 -0.14 0.07 57 8 0.09 -0.02 -0.03 0.03 -0.12 -0.10 -0.21 0.33 -0.03 58 1 0.08 0.04 -0.05 0.04 -0.06 -0.12 -0.18 0.35 -0.05 59 8 0.11 -0.13 -0.01 -0.08 -0.13 -0.03 0.07 -0.18 -0.06 60 1 0.11 -0.12 -0.03 -0.05 -0.14 -0.08 0.01 -0.09 -0.05 61 8 0.02 0.00 0.14 -0.14 -0.03 0.04 -0.05 -0.07 -0.03 62 1 -0.06 0.05 0.09 -0.21 -0.02 0.01 -0.04 -0.09 -0.03 63 6 -0.04 -0.08 0.01 -0.09 -0.01 0.00 0.05 -0.02 0.03 64 8 -0.02 -0.16 0.01 -0.13 -0.07 -0.01 0.10 0.06 0.05 65 8 -0.14 -0.14 0.05 -0.14 -0.03 0.02 0.07 -0.02 0.01 66 6 0.10 -0.12 -0.02 0.02 0.00 -0.01 -0.02 0.02 0.06 67 1 0.12 -0.18 -0.01 0.04 -0.04 0.01 -0.04 0.07 0.05 68 1 0.17 -0.13 -0.03 0.11 -0.03 0.02 -0.09 0.03 0.06 69 1 0.09 -0.04 -0.05 0.01 0.12 -0.04 -0.01 -0.08 0.09 13 14 15 A A A Frequencies -- 108.8530 115.5434 116.3948 Red. masses -- 6.5915 7.3315 6.0255 Frc consts -- 0.0460 0.0577 0.0481 IR Inten -- 4.4019 5.2681 5.3496 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.09 -0.06 0.01 -0.10 -0.01 0.04 -0.08 2 6 0.10 0.02 0.02 -0.02 0.02 0.00 -0.02 0.02 -0.05 3 6 0.13 -0.03 0.02 -0.01 -0.06 0.07 -0.03 -0.01 0.00 4 6 0.09 0.00 -0.08 -0.03 -0.01 0.02 -0.01 0.03 0.02 5 6 0.05 0.02 -0.21 -0.06 0.01 -0.11 -0.01 0.04 -0.07 6 1 0.15 -0.02 0.11 0.00 -0.05 0.15 -0.03 -0.01 0.04 7 1 0.14 -0.10 -0.09 -0.01 -0.12 0.05 -0.04 -0.05 0.08 8 1 0.02 0.02 -0.30 -0.05 0.00 -0.08 0.00 0.04 -0.04 9 1 0.10 0.02 0.02 -0.02 0.12 0.03 -0.02 0.09 -0.04 10 8 0.09 0.02 0.03 -0.06 0.01 -0.13 -0.01 0.03 -0.13 11 8 0.09 0.03 0.00 -0.02 0.01 0.03 -0.02 -0.05 -0.03 12 8 0.22 -0.16 -0.02 0.03 -0.19 0.03 -0.04 -0.08 -0.02 13 1 0.07 -0.09 -0.04 -0.09 -0.14 -0.01 -0.07 -0.07 -0.04 14 8 0.06 0.13 0.02 -0.02 0.14 0.13 0.05 0.14 0.10 15 1 0.08 0.24 -0.02 0.00 0.23 0.10 0.12 0.25 0.13 16 6 0.02 -0.01 0.00 -0.02 -0.02 0.03 -0.04 0.01 0.02 17 8 0.00 0.02 0.08 0.05 -0.05 0.17 -0.12 0.09 0.03 18 8 0.01 -0.09 0.02 -0.01 -0.05 0.05 -0.03 -0.08 0.09 19 6 -0.06 0.12 0.00 -0.07 0.04 0.04 -0.04 0.14 0.12 20 1 0.01 0.20 -0.05 0.00 0.07 -0.09 -0.06 0.15 0.17 21 1 -0.07 0.07 0.03 -0.15 0.06 0.06 0.05 0.16 0.07 22 1 -0.17 0.14 -0.03 -0.15 0.06 0.04 -0.04 0.16 0.17 23 6 0.00 0.00 -0.04 0.04 0.07 0.08 0.01 -0.05 0.00 24 6 -0.01 -0.01 -0.03 0.00 0.03 0.09 0.00 -0.07 0.00 25 6 0.03 -0.01 -0.03 -0.03 0.05 0.04 0.01 -0.05 -0.05 26 6 0.03 -0.01 0.00 -0.02 0.06 -0.03 0.00 -0.05 -0.04 27 6 0.04 -0.01 -0.01 0.00 0.06 0.02 -0.01 -0.05 -0.03 28 1 -0.04 0.02 -0.07 0.13 0.06 0.13 0.03 -0.03 0.01 29 1 0.04 0.00 -0.03 -0.05 0.02 0.03 0.02 -0.08 -0.09 30 1 0.00 -0.04 0.02 0.02 0.12 -0.07 0.00 -0.03 -0.05 31 1 0.02 -0.02 0.03 0.01 0.09 -0.01 0.00 -0.04 -0.04 32 1 -0.07 -0.01 -0.06 0.07 0.00 0.12 0.01 -0.11 0.01 33 8 0.04 -0.02 -0.08 -0.05 0.08 0.18 -0.02 -0.06 0.04 34 8 -0.05 0.02 0.03 0.05 -0.04 0.02 0.00 -0.04 0.01 35 8 0.00 -0.02 -0.04 0.00 0.09 0.06 -0.01 0.01 -0.06 36 1 0.00 -0.03 -0.05 0.00 0.06 0.06 -0.01 0.00 -0.08 37 8 0.04 0.02 0.04 -0.06 -0.02 -0.12 0.01 -0.06 -0.05 38 1 0.09 0.05 0.04 -0.06 -0.07 -0.07 -0.03 -0.08 -0.06 39 6 -0.02 0.02 0.06 0.04 0.01 -0.08 0.02 -0.04 0.01 40 8 -0.01 0.03 0.10 0.02 0.00 -0.21 0.03 -0.04 0.06 41 8 -0.04 0.06 0.14 0.06 -0.06 -0.15 0.02 -0.04 -0.02 42 6 -0.01 -0.01 -0.06 0.02 0.05 0.04 0.04 -0.09 0.01 43 1 -0.08 -0.05 -0.08 0.13 0.09 0.08 0.00 -0.12 0.02 44 1 -0.05 -0.04 -0.11 0.09 0.07 0.09 0.06 -0.11 -0.01 45 1 0.09 0.02 -0.11 -0.13 0.02 0.10 0.07 -0.08 0.00 46 6 -0.02 -0.02 0.04 0.04 -0.06 0.02 -0.05 0.06 -0.06 47 6 -0.07 -0.06 -0.03 0.03 -0.02 -0.02 0.00 0.06 0.04 48 6 -0.11 -0.02 -0.03 0.03 0.02 -0.03 0.02 -0.01 0.06 49 6 -0.10 -0.01 0.01 0.03 0.00 -0.03 0.02 0.00 0.02 50 6 -0.05 0.01 0.03 0.02 -0.03 0.00 -0.02 -0.02 0.01 51 1 0.00 -0.02 0.05 0.07 -0.06 0.04 -0.13 0.05 -0.12 52 1 -0.11 -0.01 -0.07 0.03 0.03 -0.06 0.03 -0.02 0.11 53 1 -0.14 -0.02 0.02 0.02 0.02 -0.03 0.05 0.02 0.01 54 1 -0.05 0.03 0.04 0.01 -0.02 0.03 -0.04 -0.07 -0.01 55 1 -0.05 -0.07 -0.07 0.09 -0.02 -0.06 -0.09 0.07 0.11 56 8 -0.04 -0.08 0.02 0.01 -0.12 0.02 0.01 0.21 -0.04 57 8 -0.07 -0.06 -0.05 -0.03 0.05 0.02 0.09 -0.03 0.00 58 1 -0.03 -0.09 -0.05 -0.01 0.00 0.03 0.02 0.07 -0.01 59 8 -0.15 -0.01 -0.01 0.01 0.04 -0.01 0.06 -0.04 0.02 60 1 -0.13 -0.01 -0.05 0.00 0.05 0.01 0.05 -0.04 0.03 61 8 -0.09 0.00 0.03 0.05 -0.02 -0.07 -0.01 -0.02 0.00 62 1 -0.10 0.01 0.02 0.13 -0.04 -0.03 -0.06 -0.04 -0.03 63 6 -0.03 0.00 0.02 0.01 -0.05 -0.02 -0.01 0.06 0.00 64 8 -0.08 0.02 0.01 -0.10 -0.06 -0.03 0.18 0.07 0.03 65 8 0.01 0.01 -0.01 0.06 -0.05 -0.07 -0.07 0.06 0.09 66 6 -0.07 0.05 0.04 0.04 0.06 0.03 -0.01 -0.10 -0.08 67 1 -0.04 0.09 0.06 0.08 0.09 0.06 -0.10 -0.17 -0.12 68 1 -0.09 0.03 0.09 0.10 0.00 0.12 -0.06 -0.01 -0.22 69 1 -0.06 0.05 0.01 0.03 0.18 -0.03 -0.01 -0.23 0.05 16 17 18 A A A Frequencies -- 121.8984 127.6391 131.5588 Red. masses -- 5.0229 5.1568 6.0625 Frc consts -- 0.0440 0.0495 0.0618 IR Inten -- 7.4229 2.9388 1.3654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 0.04 0.00 0.05 0.04 0.02 0.09 2 6 -0.01 -0.01 0.01 0.06 0.02 0.08 0.04 -0.01 0.07 3 6 0.01 -0.01 -0.01 0.09 -0.02 0.09 0.03 0.08 0.00 4 6 0.01 -0.04 -0.01 0.04 0.00 -0.02 0.02 0.05 -0.03 5 6 -0.05 -0.03 -0.08 0.05 -0.02 0.05 0.02 0.04 -0.03 6 1 0.02 -0.01 -0.03 0.09 -0.01 0.15 0.02 0.07 -0.06 7 1 0.01 -0.12 0.03 0.10 0.09 -0.14 0.04 0.06 -0.06 8 1 -0.07 -0.02 -0.14 0.05 -0.03 0.06 0.00 0.07 -0.15 9 1 0.01 -0.05 0.00 0.07 0.05 0.09 0.04 -0.10 0.05 10 8 -0.03 -0.02 0.05 0.04 0.02 0.04 0.09 0.02 0.22 11 8 0.00 0.05 -0.01 0.06 0.05 0.06 0.04 -0.05 0.04 12 8 0.00 0.02 0.00 0.18 -0.10 0.06 0.03 0.17 0.03 13 1 0.00 0.02 0.01 0.06 -0.05 0.05 0.17 0.10 0.03 14 8 0.07 0.03 0.05 -0.13 -0.09 -0.09 -0.02 0.04 -0.04 15 1 0.10 0.06 0.06 -0.29 -0.20 -0.20 -0.06 0.02 -0.07 16 6 0.03 -0.03 -0.01 0.01 0.01 0.01 -0.05 0.02 0.03 17 8 0.24 -0.16 0.19 -0.05 0.04 -0.07 -0.02 0.03 0.14 18 8 -0.01 0.05 -0.10 0.01 0.00 0.02 -0.15 0.01 -0.11 19 6 -0.09 -0.09 -0.17 0.05 0.00 0.04 -0.15 0.09 0.01 20 1 0.09 0.00 -0.44 0.00 -0.02 0.13 -0.03 0.22 -0.08 21 1 -0.34 -0.14 -0.04 0.13 0.00 0.01 -0.20 -0.01 0.09 22 1 -0.25 -0.07 -0.28 0.10 -0.01 0.06 -0.30 0.10 -0.11 23 6 0.00 0.01 -0.01 0.01 0.03 0.02 -0.01 -0.06 -0.01 24 6 -0.01 0.00 0.00 -0.01 0.02 0.02 0.01 -0.05 -0.03 25 6 -0.04 -0.01 0.02 -0.03 0.01 0.03 0.04 -0.04 -0.06 26 6 -0.04 0.01 0.02 -0.03 0.03 0.00 0.03 -0.04 -0.03 27 6 -0.01 0.03 -0.01 0.01 0.05 0.04 0.00 -0.05 0.03 28 1 -0.01 0.01 -0.02 0.03 0.01 0.04 -0.01 -0.09 0.00 29 1 -0.05 -0.01 0.03 -0.04 0.01 0.04 0.05 -0.05 -0.08 30 1 -0.05 -0.02 0.04 -0.03 0.06 -0.01 0.01 0.00 -0.06 31 1 -0.01 0.04 -0.01 -0.01 0.07 0.06 -0.01 -0.05 0.05 32 1 -0.01 0.02 0.00 0.00 0.03 0.02 -0.01 -0.08 -0.04 33 8 0.01 0.00 -0.02 0.00 0.03 0.03 0.00 -0.05 -0.03 34 8 0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 35 8 -0.04 -0.04 0.02 -0.03 0.00 0.03 0.02 -0.01 -0.07 36 1 -0.03 -0.01 0.01 -0.02 0.00 0.03 0.02 -0.02 -0.08 37 8 -0.07 0.05 0.04 -0.06 0.01 -0.04 0.07 -0.09 -0.05 38 1 -0.03 0.08 0.04 0.00 -0.01 0.01 0.06 -0.13 -0.02 39 6 0.01 0.03 0.01 0.02 0.02 -0.05 0.00 -0.08 -0.08 40 8 0.03 0.03 0.02 0.01 0.01 -0.12 -0.02 -0.09 -0.18 41 8 0.01 0.05 0.02 0.03 -0.01 -0.09 0.01 -0.10 -0.11 42 6 0.03 0.02 0.02 0.00 0.07 0.04 -0.03 0.02 0.13 43 1 0.02 0.03 0.01 0.08 0.13 0.03 0.13 0.11 0.15 44 1 0.03 0.03 0.04 0.02 0.12 0.11 0.01 0.08 0.23 45 1 0.03 0.01 0.03 -0.09 0.03 0.08 -0.23 -0.04 0.21 46 6 -0.04 0.02 -0.03 -0.04 0.00 -0.03 -0.01 0.01 0.01 47 6 -0.02 0.03 0.02 -0.04 0.00 0.01 0.00 0.01 0.00 48 6 0.01 0.00 0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.01 49 6 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.01 0.00 0.02 50 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.02 51 1 -0.06 0.02 -0.05 -0.03 0.00 -0.03 -0.03 0.01 -0.01 52 1 0.01 -0.01 0.05 -0.01 -0.02 0.02 -0.01 -0.01 0.02 53 1 0.03 0.01 -0.02 0.00 0.01 -0.03 -0.01 0.00 0.02 54 1 -0.02 -0.03 -0.02 -0.04 -0.03 -0.02 0.00 0.00 0.02 55 1 -0.04 0.04 0.05 -0.05 0.00 0.02 -0.01 0.01 0.02 56 8 -0.02 0.08 -0.02 -0.05 0.00 -0.01 0.01 0.05 0.00 57 8 0.01 0.00 0.02 -0.05 0.00 0.02 0.02 -0.01 -0.02 58 1 -0.04 0.05 0.01 -0.09 0.03 0.02 0.03 0.00 -0.03 59 8 0.04 -0.02 0.01 0.01 -0.02 -0.01 -0.02 -0.02 0.00 60 1 0.03 -0.02 0.02 0.00 -0.02 0.01 -0.01 -0.02 -0.01 61 8 -0.02 -0.01 -0.03 -0.03 -0.02 -0.05 -0.02 0.00 0.02 62 1 -0.01 -0.02 -0.03 0.00 -0.02 -0.03 -0.06 -0.01 0.00 63 6 -0.01 0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.01 64 8 0.14 0.07 0.02 0.18 0.11 0.02 -0.05 -0.02 0.00 65 8 -0.07 0.00 0.04 -0.11 -0.06 0.01 0.02 0.04 0.02 66 6 -0.04 -0.07 -0.05 -0.12 -0.09 -0.05 0.04 0.03 0.01 67 1 -0.11 -0.09 -0.08 -0.20 -0.07 -0.09 0.05 0.01 0.02 68 1 -0.12 0.00 -0.15 -0.28 0.00 -0.16 0.09 0.01 0.04 69 1 -0.04 -0.21 0.04 -0.11 -0.33 0.06 0.03 0.10 -0.01 19 20 21 A A A Frequencies -- 135.6704 141.9004 145.2503 Red. masses -- 5.7101 4.0561 6.5501 Frc consts -- 0.0619 0.0481 0.0814 IR Inten -- 3.1941 6.4538 3.4799 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 0.03 0.04 0.00 0.05 0.01 -0.03 2 6 -0.01 -0.01 -0.04 0.01 0.06 -0.02 0.03 0.02 -0.01 3 6 -0.01 0.05 -0.11 0.00 0.00 0.04 0.06 0.03 -0.06 4 6 0.03 0.01 -0.03 0.01 0.01 0.04 0.08 -0.01 -0.05 5 6 0.02 0.01 -0.05 0.07 -0.01 0.18 0.07 -0.01 -0.02 6 1 -0.01 0.05 -0.17 0.01 0.01 0.08 0.08 0.03 -0.08 7 1 -0.02 -0.04 0.05 0.00 0.15 -0.02 0.06 -0.01 -0.03 8 1 0.01 0.02 -0.07 0.11 -0.03 0.32 0.07 -0.03 -0.02 9 1 -0.06 -0.06 -0.06 0.00 0.16 0.00 -0.03 0.02 -0.02 10 8 0.03 0.01 0.02 0.00 0.05 -0.17 0.06 0.02 -0.02 11 8 -0.01 -0.06 0.01 0.00 -0.02 0.01 0.03 -0.02 0.05 12 8 -0.08 0.15 -0.07 0.00 -0.06 0.02 0.05 0.05 -0.05 13 1 0.07 0.08 -0.07 -0.03 -0.05 0.00 0.08 0.03 -0.05 14 8 0.17 0.04 -0.01 -0.07 -0.13 -0.07 0.14 -0.04 -0.07 15 1 0.25 0.06 0.07 -0.27 -0.34 -0.15 0.09 -0.13 -0.08 16 6 0.00 0.00 0.00 0.00 0.04 -0.01 0.03 0.00 -0.02 17 8 -0.02 0.03 0.01 0.07 0.02 0.14 0.01 0.03 0.01 18 8 -0.01 -0.02 -0.01 -0.06 0.04 -0.11 0.02 -0.03 -0.02 19 6 -0.02 0.05 0.02 -0.09 0.16 -0.05 0.00 0.08 0.00 20 1 -0.01 0.06 0.02 0.03 0.25 -0.22 0.02 0.09 -0.02 21 1 -0.01 0.06 0.01 -0.19 0.14 -0.01 0.01 0.08 -0.01 22 1 -0.03 0.06 0.03 -0.24 0.19 -0.08 -0.03 0.09 0.01 23 6 0.00 0.01 0.06 0.00 0.00 0.02 -0.02 -0.01 0.05 24 6 0.00 0.05 0.07 0.01 -0.01 0.01 -0.03 0.04 0.07 25 6 0.04 0.05 0.06 0.02 0.00 -0.02 -0.05 0.01 0.12 26 6 0.06 0.00 0.03 0.02 -0.01 -0.02 -0.03 -0.01 0.05 27 6 0.02 -0.03 0.02 0.01 -0.01 0.01 0.00 -0.02 0.04 28 1 0.06 0.04 0.08 0.01 0.01 0.02 0.02 0.01 0.06 29 1 0.05 0.06 0.06 0.03 -0.01 -0.03 -0.06 0.03 0.15 30 1 0.10 0.01 0.03 0.02 0.02 -0.03 0.05 0.03 0.02 31 1 0.04 -0.05 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.06 32 1 0.05 0.03 0.09 0.01 -0.03 0.01 0.03 0.08 0.10 33 8 -0.06 0.05 0.11 -0.01 0.00 0.03 -0.06 0.02 0.08 34 8 0.01 0.04 0.01 0.00 -0.01 0.01 0.00 0.03 -0.01 35 8 0.08 0.10 0.08 0.02 0.04 -0.02 -0.05 -0.02 0.13 36 1 0.06 0.03 0.10 0.02 0.01 -0.02 -0.03 0.07 0.12 37 8 0.09 -0.03 0.02 0.04 -0.03 -0.03 -0.11 -0.08 -0.06 38 1 0.01 -0.05 0.00 0.01 -0.06 -0.03 -0.08 -0.14 0.01 39 6 -0.04 -0.03 0.03 -0.01 -0.01 0.03 -0.05 -0.03 0.03 40 8 -0.09 -0.02 -0.03 -0.02 0.01 0.11 -0.07 -0.02 0.03 41 8 -0.04 -0.06 0.04 0.00 -0.03 -0.01 -0.05 -0.05 0.03 42 6 -0.09 0.01 -0.04 -0.01 -0.06 -0.07 -0.08 -0.04 -0.07 43 1 -0.08 0.02 -0.05 -0.11 -0.12 -0.08 -0.11 -0.08 -0.05 44 1 -0.12 0.01 -0.04 -0.04 -0.11 -0.15 -0.10 -0.08 -0.13 45 1 -0.09 0.01 -0.04 0.10 -0.01 -0.13 -0.02 0.01 -0.10 46 6 0.03 -0.05 -0.01 0.01 -0.01 0.01 -0.04 0.04 -0.04 47 6 0.00 -0.05 -0.03 0.01 -0.01 -0.01 -0.04 0.02 0.03 48 6 -0.01 0.02 -0.05 0.00 0.01 -0.01 0.02 -0.04 0.02 49 6 0.01 -0.02 -0.02 0.00 -0.01 0.01 -0.03 0.07 -0.07 50 6 0.01 -0.01 -0.03 0.01 -0.01 0.01 -0.04 0.05 -0.04 51 1 0.08 -0.04 0.03 0.01 -0.01 0.01 0.00 0.04 -0.02 52 1 0.01 0.05 -0.10 0.00 0.02 -0.03 -0.04 -0.15 0.14 53 1 -0.01 -0.08 0.00 0.00 -0.02 0.01 0.02 0.14 -0.09 54 1 0.01 0.00 -0.03 0.01 -0.01 0.01 -0.08 0.04 -0.02 55 1 0.02 -0.07 -0.08 0.01 -0.01 -0.02 -0.03 0.05 0.07 56 8 -0.02 -0.13 0.00 0.01 -0.01 0.00 -0.08 -0.01 -0.02 57 8 -0.04 -0.01 0.03 0.01 -0.01 -0.01 -0.08 0.06 0.05 58 1 -0.04 -0.06 0.04 0.01 -0.01 -0.01 -0.11 0.07 0.06 59 8 -0.05 0.06 0.00 -0.04 0.02 0.01 0.23 -0.13 -0.07 60 1 -0.05 0.06 0.00 -0.03 0.02 0.00 0.22 -0.14 0.01 61 8 0.07 0.01 0.04 0.02 -0.01 0.02 -0.12 0.03 -0.16 62 1 0.13 0.04 0.07 0.02 -0.01 0.02 -0.04 0.01 -0.12 63 6 0.01 -0.06 -0.04 0.01 -0.01 0.00 -0.01 0.02 0.02 64 8 0.13 0.08 -0.01 0.00 0.01 0.00 -0.03 -0.09 0.00 65 8 -0.07 -0.15 -0.08 0.01 -0.02 -0.02 0.02 0.09 0.08 66 6 -0.16 -0.08 -0.04 -0.02 0.00 0.00 0.15 -0.01 0.00 67 1 -0.21 -0.01 -0.07 -0.03 0.00 0.00 0.20 -0.04 0.03 68 1 -0.36 -0.02 -0.11 -0.03 0.00 0.00 0.23 -0.04 0.04 69 1 -0.14 -0.34 0.04 -0.02 -0.02 0.01 0.14 0.13 -0.07 22 23 24 A A A Frequencies -- 155.1089 166.0771 171.3906 Red. masses -- 7.4935 5.2093 5.4815 Frc consts -- 0.1062 0.0847 0.0949 IR Inten -- 1.5238 0.9372 10.5087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.01 0.00 0.02 0.01 0.00 0.01 2 6 0.00 -0.03 0.06 0.02 0.01 0.03 0.02 0.00 0.02 3 6 -0.01 0.00 0.05 0.03 0.03 -0.01 0.03 0.00 0.01 4 6 -0.03 0.00 0.02 0.02 0.00 -0.03 0.02 0.00 -0.02 5 6 -0.04 0.01 -0.04 -0.02 0.00 -0.06 0.01 0.00 -0.02 6 1 -0.03 0.00 0.01 0.05 0.03 -0.03 0.04 0.01 0.01 7 1 -0.01 -0.03 0.01 0.04 -0.03 -0.04 0.03 -0.01 -0.02 8 1 -0.05 0.03 -0.09 -0.04 0.00 -0.12 0.00 -0.01 -0.05 9 1 0.01 -0.04 0.06 0.01 -0.04 0.02 0.02 -0.01 0.02 10 8 0.00 -0.03 0.06 0.01 0.01 0.09 0.02 0.00 0.04 11 8 -0.01 -0.04 0.04 0.02 0.05 0.03 0.01 0.02 0.00 12 8 0.01 0.07 0.06 0.03 0.05 0.00 0.06 0.00 0.00 13 1 0.04 0.06 0.08 0.06 0.03 -0.01 0.02 0.01 0.00 14 8 -0.07 0.07 0.07 0.04 0.02 -0.02 0.03 0.00 -0.02 15 1 -0.03 0.15 0.06 0.01 0.00 -0.04 -0.01 -0.03 -0.04 16 6 -0.03 -0.02 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 -0.02 -0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 18 8 -0.04 -0.02 0.00 0.00 0.01 0.02 0.00 0.00 0.00 19 6 -0.03 -0.06 0.02 0.02 -0.08 0.01 0.01 -0.01 0.00 20 1 -0.02 -0.02 0.03 0.00 -0.08 0.05 0.00 -0.02 0.00 21 1 -0.03 -0.10 0.04 0.02 -0.09 0.02 0.01 -0.01 0.00 22 1 -0.05 -0.06 -0.04 0.05 -0.09 -0.02 0.01 -0.01 0.00 23 6 -0.02 -0.03 -0.02 0.02 0.02 0.03 -0.03 0.01 0.00 24 6 0.00 0.08 -0.03 0.00 -0.02 0.03 -0.04 -0.01 0.00 25 6 0.03 0.06 0.02 -0.04 0.00 -0.01 -0.03 0.01 -0.03 26 6 0.04 0.01 0.00 -0.05 0.02 -0.01 -0.02 0.00 -0.01 27 6 -0.01 -0.02 0.03 0.00 0.04 0.02 -0.02 0.01 -0.01 28 1 -0.03 -0.09 0.00 0.03 0.00 0.04 0.00 0.02 0.02 29 1 0.03 0.09 0.06 -0.02 -0.04 -0.05 -0.01 0.00 -0.06 30 1 0.07 0.05 -0.02 -0.06 0.04 -0.02 -0.06 -0.03 0.01 31 1 -0.01 -0.04 0.04 -0.01 0.08 0.03 -0.03 0.01 0.01 32 1 0.00 0.10 -0.02 -0.01 -0.02 0.03 0.00 -0.03 0.02 33 8 -0.02 0.03 -0.06 0.03 0.01 0.04 -0.07 0.01 0.05 34 8 -0.02 0.14 -0.05 0.02 -0.10 0.05 -0.03 -0.04 -0.04 35 8 0.05 0.03 0.04 -0.08 0.06 -0.04 -0.01 0.07 -0.03 36 1 0.05 0.03 0.07 -0.07 0.03 -0.08 -0.03 -0.02 -0.02 37 8 0.07 -0.06 -0.04 -0.09 0.01 -0.04 0.01 0.05 0.06 38 1 0.06 -0.11 0.00 -0.03 -0.01 0.00 0.02 0.09 0.03 39 6 0.06 -0.01 -0.07 -0.02 -0.02 -0.02 -0.02 0.01 -0.02 40 8 0.12 0.03 0.31 -0.11 0.04 0.14 -0.02 0.01 0.04 41 8 0.11 0.01 -0.33 0.02 -0.13 -0.18 -0.01 0.01 -0.08 42 6 0.14 -0.12 -0.03 -0.12 0.01 -0.22 -0.01 -0.03 -0.03 43 1 -0.05 -0.22 -0.05 -0.25 -0.06 -0.25 -0.06 -0.06 -0.05 44 1 0.11 -0.19 -0.14 -0.23 -0.06 -0.35 -0.01 -0.04 -0.05 45 1 0.35 -0.05 -0.12 0.11 0.11 -0.33 0.04 -0.03 -0.05 46 6 0.02 0.02 -0.01 0.02 -0.02 0.05 -0.08 -0.03 -0.12 47 6 -0.03 -0.04 -0.02 0.06 0.04 0.01 -0.06 -0.01 0.05 48 6 -0.01 -0.02 -0.04 0.01 0.01 0.03 0.00 0.03 0.03 49 6 -0.03 0.05 -0.04 0.02 -0.03 0.03 0.04 -0.09 0.03 50 6 -0.01 0.09 -0.07 0.03 -0.06 0.09 -0.04 -0.09 -0.08 51 1 0.09 0.05 0.06 -0.04 -0.04 0.00 -0.05 -0.07 -0.13 52 1 -0.05 -0.06 -0.01 0.03 0.04 0.00 0.08 0.12 -0.03 53 1 -0.04 0.00 -0.03 0.03 0.05 0.02 0.08 -0.20 0.03 54 1 0.02 0.11 -0.08 0.01 -0.05 0.10 -0.03 -0.16 -0.14 55 1 -0.02 -0.04 -0.04 0.07 0.05 0.02 -0.09 -0.02 0.05 56 8 -0.06 -0.10 -0.02 0.10 0.08 0.04 -0.12 -0.02 -0.05 57 8 -0.07 0.00 0.03 0.09 0.00 -0.07 -0.07 0.02 0.15 58 1 -0.05 -0.06 0.04 0.11 0.05 -0.10 -0.25 0.09 0.19 59 8 0.08 -0.04 -0.06 -0.07 0.02 0.04 -0.12 0.10 0.11 60 1 0.09 -0.07 -0.04 -0.07 0.04 0.01 -0.16 0.15 0.13 61 8 -0.05 0.09 0.04 0.02 -0.08 -0.08 0.11 -0.04 0.14 62 1 -0.06 0.15 0.03 0.04 -0.15 -0.05 0.06 0.00 0.11 63 6 -0.02 -0.02 -0.01 0.02 0.00 0.02 0.01 0.00 -0.08 64 8 0.00 -0.01 -0.01 -0.02 0.03 0.02 0.08 -0.09 -0.08 65 8 -0.06 -0.06 -0.01 0.04 -0.01 -0.01 0.07 0.11 0.02 66 6 -0.03 -0.02 0.00 -0.04 0.02 0.03 0.22 -0.05 -0.12 67 1 0.03 0.05 0.03 -0.14 -0.05 -0.02 0.28 -0.09 -0.08 68 1 -0.13 -0.02 0.03 0.06 0.03 -0.02 0.27 -0.07 -0.10 69 1 0.00 -0.10 -0.07 -0.07 0.07 0.14 0.22 0.04 -0.19 25 26 27 A A A Frequencies -- 189.2112 196.4152 199.4042 Red. masses -- 4.4217 5.1121 1.0711 Frc consts -- 0.0933 0.1162 0.0251 IR Inten -- 17.3418 8.2598 1.2292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.09 0.04 0.01 0.11 0.00 0.00 0.00 2 6 -0.02 0.03 0.06 0.03 -0.01 -0.04 0.00 0.00 0.00 3 6 0.04 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.04 -0.04 -0.03 0.02 0.03 -0.01 0.00 0.00 0.00 5 6 0.00 -0.02 -0.07 0.03 0.01 0.05 0.00 0.00 0.00 6 1 0.07 0.01 -0.03 0.00 0.00 0.06 -0.01 0.00 0.00 7 1 0.04 -0.09 -0.02 0.00 0.07 -0.01 0.00 0.00 0.00 8 1 0.00 -0.04 -0.04 0.02 0.02 0.00 0.00 0.00 0.01 9 1 -0.09 0.11 0.07 0.08 -0.11 -0.06 0.00 0.00 0.00 10 8 -0.01 0.01 -0.09 0.04 0.01 0.14 0.00 0.00 0.00 11 8 -0.01 -0.03 0.15 0.00 0.05 -0.14 0.00 -0.01 0.00 12 8 0.07 0.07 0.02 0.05 -0.16 -0.07 -0.01 0.00 0.00 13 1 0.05 0.09 0.06 -0.07 -0.12 -0.12 0.00 0.00 0.00 14 8 0.12 -0.01 -0.01 0.01 -0.03 -0.05 -0.01 0.00 0.00 15 1 -0.29 -0.37 -0.23 0.38 0.23 0.18 0.03 0.04 0.03 16 6 0.02 -0.02 -0.03 0.00 0.03 0.03 0.00 0.00 0.00 17 8 0.02 -0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 18 8 0.05 -0.03 0.04 -0.03 0.05 -0.03 0.00 -0.01 0.00 19 6 0.03 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 -0.07 -0.05 0.03 0.10 0.05 0.00 0.01 0.00 21 1 0.01 0.15 -0.07 0.02 -0.12 0.06 0.00 0.00 0.00 22 1 0.10 0.04 0.11 -0.08 -0.01 -0.12 -0.01 0.01 0.00 23 6 -0.13 -0.01 0.03 -0.02 -0.05 -0.08 0.00 0.00 0.00 24 6 -0.04 0.02 -0.05 -0.08 0.04 0.03 0.00 0.01 0.00 25 6 -0.06 0.01 -0.02 -0.07 0.04 0.04 0.00 0.01 0.01 26 6 -0.07 0.00 0.03 -0.05 -0.02 -0.01 0.01 0.00 0.00 27 6 -0.08 0.00 0.11 -0.03 -0.04 -0.12 0.00 0.00 0.00 28 1 -0.21 -0.06 0.01 0.05 0.00 -0.06 0.00 0.00 -0.01 29 1 -0.02 0.02 -0.03 -0.03 0.03 0.00 0.00 0.01 0.02 30 1 -0.10 0.05 0.00 0.02 -0.08 0.03 0.02 0.00 0.00 31 1 -0.12 0.00 0.16 -0.03 -0.06 -0.11 0.00 -0.01 0.00 32 1 -0.03 0.04 -0.04 -0.03 0.09 0.05 0.00 0.02 0.00 33 8 -0.05 0.00 -0.06 -0.10 -0.01 0.01 0.01 0.00 -0.01 34 8 -0.03 0.03 -0.05 -0.04 0.02 -0.01 0.00 0.01 0.00 35 8 -0.10 0.01 -0.05 -0.06 0.17 0.04 0.01 0.00 0.01 36 1 -0.09 0.02 -0.08 -0.07 0.12 0.02 0.01 0.00 0.01 37 8 -0.03 -0.06 0.00 -0.12 0.04 0.00 0.01 0.00 0.00 38 1 0.00 -0.10 0.06 -0.08 0.09 -0.02 0.00 -0.01 0.00 39 6 -0.08 0.02 0.00 -0.03 -0.05 -0.02 0.00 0.00 0.00 40 8 0.01 -0.03 -0.02 0.02 -0.06 0.05 0.01 0.00 0.00 41 8 -0.08 0.09 -0.05 -0.05 0.00 0.02 0.00 0.01 0.00 42 6 0.04 -0.12 0.12 0.04 -0.17 0.14 0.01 0.01 0.00 43 1 0.04 -0.16 0.19 0.02 -0.24 0.23 0.01 0.01 0.00 44 1 0.15 -0.14 0.10 0.15 -0.21 0.08 0.00 0.01 0.01 45 1 -0.05 -0.11 0.15 -0.02 -0.13 0.15 0.00 0.00 0.00 46 6 0.05 -0.01 0.03 0.04 -0.02 0.02 0.01 0.00 0.00 47 6 0.07 0.02 0.00 0.06 0.02 -0.01 -0.01 -0.01 0.00 48 6 0.03 0.02 0.01 0.03 0.02 0.00 -0.01 0.00 0.00 49 6 0.03 0.00 0.03 0.02 0.02 0.01 -0.01 0.00 0.00 50 6 0.03 0.01 0.00 0.01 0.01 0.01 0.00 0.01 0.00 51 1 0.04 0.00 0.03 0.03 -0.02 0.01 0.02 -0.01 0.01 52 1 0.04 0.04 -0.02 0.02 0.02 -0.01 -0.01 0.00 0.00 53 1 0.04 -0.02 0.02 0.03 0.02 0.01 -0.01 0.01 0.00 54 1 0.08 0.05 -0.02 0.04 0.04 0.00 0.00 0.01 0.00 55 1 0.08 0.02 -0.01 0.08 0.02 -0.02 0.00 -0.01 0.00 56 8 0.07 0.01 0.02 0.06 0.00 0.01 0.00 -0.01 0.01 57 8 0.06 0.02 -0.03 0.06 0.02 -0.02 -0.02 0.00 0.00 58 1 0.10 0.01 -0.03 0.11 -0.01 -0.02 -0.02 0.01 0.01 59 8 -0.02 0.04 0.03 0.05 0.03 0.00 -0.02 0.00 0.01 60 1 -0.01 0.04 0.01 0.05 0.02 0.00 -0.02 0.00 0.01 61 8 0.02 0.01 0.05 0.03 0.02 0.01 -0.02 0.00 -0.01 62 1 -0.03 0.02 0.02 0.04 0.02 0.02 -0.02 0.00 -0.01 63 6 0.02 -0.02 0.00 0.02 -0.02 -0.01 0.01 0.00 -0.01 64 8 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 -0.01 65 8 0.01 -0.06 -0.04 0.01 -0.06 -0.05 0.00 -0.01 -0.01 66 6 -0.02 0.01 0.01 -0.02 0.00 0.00 0.02 0.01 -0.01 67 1 -0.08 -0.02 -0.02 -0.06 -0.02 -0.02 -0.37 -0.36 -0.22 68 1 0.03 0.01 -0.02 0.01 0.01 -0.02 0.53 0.05 -0.25 69 1 -0.04 0.04 0.07 -0.03 0.02 0.04 -0.11 0.32 0.46 28 29 30 A A A Frequencies -- 208.0349 215.8088 219.1777 Red. masses -- 1.5680 4.7646 5.0856 Frc consts -- 0.0400 0.1307 0.1439 IR Inten -- 118.6107 4.9726 6.4819 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.04 -0.03 -0.05 -0.10 0.05 0.03 2 6 0.00 -0.02 0.01 0.03 -0.03 0.00 -0.05 0.07 -0.01 3 6 0.00 -0.01 -0.01 -0.01 -0.02 0.04 0.00 0.04 -0.04 4 6 0.01 -0.01 0.00 -0.01 -0.02 0.02 0.00 0.03 -0.03 5 6 0.04 -0.02 0.02 0.03 -0.01 -0.04 -0.07 0.01 0.05 6 1 0.01 -0.01 -0.04 0.00 -0.02 -0.03 0.00 0.04 0.04 7 1 0.00 0.03 -0.01 0.01 -0.02 0.00 -0.02 0.01 0.00 8 1 0.04 -0.02 0.04 0.04 0.03 -0.04 -0.09 -0.05 0.09 9 1 -0.03 0.00 0.01 0.08 -0.01 0.01 -0.11 0.08 -0.01 10 8 0.02 -0.02 -0.03 0.04 -0.03 -0.03 -0.11 0.07 -0.03 11 8 0.00 -0.03 0.05 0.02 -0.03 -0.05 -0.02 0.07 0.08 12 8 0.00 0.03 0.00 -0.08 0.10 0.07 0.06 -0.08 -0.07 13 1 0.01 0.03 0.02 0.04 0.04 0.09 0.00 -0.06 -0.11 14 8 -0.08 -0.05 -0.02 -0.09 0.04 0.06 0.09 -0.03 -0.06 15 1 0.66 0.56 0.39 -0.48 -0.20 -0.20 0.48 0.20 0.20 16 6 0.02 -0.02 -0.02 0.03 -0.05 -0.03 -0.06 0.07 0.04 17 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 18 8 0.01 -0.05 -0.02 0.02 -0.09 -0.02 -0.03 0.14 0.05 19 6 0.00 0.06 -0.01 0.01 0.05 0.01 0.00 -0.12 0.00 20 1 0.01 0.05 -0.03 0.06 0.16 0.04 -0.03 -0.16 0.02 21 1 0.00 0.10 -0.03 0.07 -0.04 0.03 -0.04 -0.13 0.03 22 1 -0.01 0.07 0.04 -0.10 0.06 -0.05 0.07 -0.14 -0.04 23 6 -0.03 0.01 0.01 0.02 -0.04 -0.08 0.01 -0.04 0.01 24 6 -0.01 0.01 -0.01 -0.04 0.08 0.04 0.04 0.04 0.00 25 6 -0.02 0.00 0.01 -0.02 0.07 0.11 0.05 0.03 0.03 26 6 -0.01 0.00 0.02 0.02 -0.02 0.04 0.05 0.03 0.02 27 6 -0.01 0.00 0.03 0.02 -0.04 -0.04 0.02 0.01 0.10 28 1 -0.05 0.00 0.01 -0.03 -0.05 -0.10 -0.08 -0.10 -0.01 29 1 -0.01 0.01 0.02 0.03 0.07 0.09 0.07 0.03 0.01 30 1 -0.02 0.00 0.02 0.11 -0.04 0.05 0.07 0.15 -0.05 31 1 -0.02 0.01 0.04 0.02 -0.06 -0.04 0.02 -0.01 0.11 32 1 -0.01 0.02 -0.01 -0.09 0.24 0.01 -0.02 0.10 -0.03 33 8 0.00 0.01 -0.02 0.07 -0.01 -0.15 0.12 -0.02 -0.12 34 8 0.00 0.00 0.00 -0.01 0.01 0.04 0.02 0.04 0.03 35 8 -0.03 -0.02 0.00 -0.02 0.20 0.11 0.01 0.07 0.00 36 1 -0.03 0.00 -0.01 -0.03 0.13 0.07 0.01 0.03 -0.03 37 8 -0.01 0.00 0.02 -0.03 -0.03 0.00 0.07 -0.14 -0.11 38 1 0.00 -0.01 0.03 -0.02 -0.03 0.01 0.04 -0.28 -0.01 39 6 -0.01 0.02 -0.01 0.02 -0.02 -0.01 0.02 -0.05 0.02 40 8 0.00 0.02 -0.01 0.03 -0.02 0.01 0.02 -0.05 0.00 41 8 -0.01 0.03 -0.03 0.01 0.01 0.06 0.02 -0.05 0.05 42 6 0.00 0.02 -0.01 0.02 0.04 0.02 0.02 -0.03 0.04 43 1 0.00 0.03 -0.02 0.06 0.08 0.00 0.05 -0.02 0.08 44 1 0.00 0.03 0.00 -0.02 0.06 0.06 0.01 -0.04 0.03 45 1 0.00 0.01 -0.01 0.01 0.02 0.03 -0.02 0.00 0.05 46 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.02 47 6 0.01 0.01 0.01 0.01 0.02 0.03 -0.02 0.00 0.03 48 6 0.00 0.00 0.01 -0.01 -0.01 0.05 -0.02 -0.02 0.04 49 6 0.01 -0.01 0.01 0.00 -0.03 0.01 -0.02 -0.02 0.00 50 6 0.01 -0.01 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.03 -0.03 0.02 0.01 -0.01 52 1 0.01 0.01 0.00 0.02 0.02 0.02 0.01 0.01 0.01 53 1 0.02 0.00 0.00 0.03 0.06 -0.01 0.01 0.03 -0.01 54 1 0.01 0.00 0.00 0.01 -0.04 0.02 0.01 -0.01 0.00 55 1 0.02 0.01 0.01 0.03 0.04 0.06 -0.01 0.01 0.05 56 8 0.01 0.01 0.01 0.02 0.03 0.02 -0.02 0.01 0.01 57 8 0.01 0.01 0.00 0.00 0.03 0.00 -0.04 0.01 0.01 58 1 0.01 0.02 -0.01 -0.07 0.13 -0.01 -0.11 0.09 0.01 59 8 -0.02 0.01 0.02 -0.08 0.01 0.08 -0.10 0.00 0.06 60 1 -0.02 0.01 0.01 -0.10 0.05 0.08 -0.11 0.03 0.05 61 8 -0.01 -0.02 -0.01 -0.07 -0.10 -0.14 -0.09 -0.05 -0.07 62 1 0.00 -0.02 -0.01 0.08 -0.16 -0.05 -0.03 -0.07 -0.03 63 6 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 -0.03 64 8 0.00 0.00 0.00 0.02 -0.02 -0.03 0.02 -0.02 -0.03 65 8 0.01 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.00 -0.02 66 6 0.00 0.00 0.00 0.04 -0.03 -0.05 0.04 -0.03 -0.06 67 1 0.05 0.04 0.02 0.15 0.05 0.01 0.10 0.00 -0.02 68 1 -0.06 -0.01 0.02 -0.09 -0.03 0.00 -0.03 -0.03 -0.04 69 1 0.02 -0.04 -0.06 0.07 -0.10 -0.18 0.06 -0.06 -0.13 31 32 33 A A A Frequencies -- 223.7842 231.2947 236.2639 Red. masses -- 1.1010 5.7712 6.0213 Frc consts -- 0.0325 0.1819 0.1980 IR Inten -- 0.0636 6.0738 16.8680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.06 0.00 -0.10 0.01 -0.01 -0.02 2 6 0.01 0.00 0.00 0.06 0.11 0.02 0.04 0.02 -0.01 3 6 0.01 0.00 0.01 0.08 0.05 0.07 0.02 0.01 0.02 4 6 0.00 0.00 0.00 0.03 -0.04 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 0.01 -0.01 -0.02 6 1 0.01 0.00 0.00 0.15 0.05 0.00 0.05 0.01 0.00 7 1 0.01 0.00 -0.01 0.11 -0.05 -0.09 0.04 -0.01 -0.03 8 1 0.00 0.00 -0.01 -0.03 -0.08 -0.02 0.01 -0.01 -0.03 9 1 0.03 0.00 0.00 0.11 0.20 0.05 0.08 0.03 -0.01 10 8 0.00 0.00 0.01 -0.05 0.07 -0.13 0.01 0.01 -0.01 11 8 0.01 0.02 -0.02 0.07 0.15 -0.02 0.04 0.06 -0.06 12 8 0.01 0.01 0.01 0.03 0.19 0.11 -0.04 0.06 0.04 13 1 0.02 0.01 0.02 0.18 0.13 0.14 0.06 0.01 0.03 14 8 -0.02 0.00 0.00 -0.14 -0.02 0.00 -0.07 0.01 0.02 15 1 0.00 0.03 0.01 0.19 0.33 0.14 -0.10 0.04 -0.03 16 6 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.00 -0.02 -0.01 17 8 0.00 0.00 0.01 0.02 -0.07 -0.01 0.00 -0.02 0.00 18 8 0.00 0.00 0.00 0.02 -0.03 0.04 0.00 -0.03 0.00 19 6 -0.03 0.01 -0.03 0.04 -0.09 0.01 0.00 -0.02 0.00 20 1 -0.21 -0.49 -0.26 0.09 0.06 0.10 -0.03 -0.10 -0.04 21 1 -0.25 0.49 -0.24 0.11 -0.25 0.08 -0.03 0.06 -0.04 22 1 0.34 0.02 0.39 -0.07 -0.10 -0.13 0.06 -0.01 0.06 23 6 0.01 -0.01 -0.01 0.04 -0.05 -0.03 0.08 0.00 0.02 24 6 0.00 0.00 0.01 0.00 -0.03 0.02 0.05 -0.03 0.00 25 6 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.04 -0.04 26 6 0.01 0.00 0.00 -0.02 0.00 -0.02 -0.02 0.00 -0.02 27 6 0.01 -0.01 -0.02 0.02 0.01 -0.01 0.04 0.01 -0.04 28 1 0.01 0.00 -0.01 0.05 -0.04 -0.03 0.16 0.03 0.05 29 1 0.00 0.00 0.00 0.03 -0.06 -0.09 0.02 -0.05 -0.05 30 1 0.02 -0.01 0.00 -0.02 0.03 -0.04 -0.01 -0.01 -0.01 31 1 0.01 -0.01 -0.02 -0.01 0.02 0.02 0.04 0.04 -0.06 32 1 -0.01 0.01 0.01 0.00 -0.01 0.02 0.09 -0.14 0.02 33 8 0.00 -0.01 0.00 0.03 -0.05 -0.01 -0.04 0.01 0.13 34 8 0.00 -0.01 0.01 0.01 -0.04 -0.01 0.01 0.13 0.03 35 8 0.01 0.02 0.01 -0.01 0.15 -0.04 -0.08 -0.15 -0.09 36 1 0.01 0.01 0.02 -0.02 0.06 -0.06 -0.04 -0.02 -0.13 37 8 0.00 0.00 0.00 -0.06 -0.01 -0.06 -0.10 0.02 -0.05 38 1 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.06 0.03 -0.04 39 6 0.00 -0.01 0.00 0.00 -0.08 0.03 0.04 -0.05 0.03 40 8 0.00 -0.01 0.01 -0.04 -0.07 0.01 -0.01 -0.03 0.02 41 8 0.00 -0.01 0.00 -0.01 -0.11 0.11 0.04 -0.10 0.07 42 6 0.00 -0.01 0.01 -0.04 -0.07 0.04 -0.02 -0.02 0.01 43 1 0.00 -0.02 0.02 -0.03 -0.10 0.11 0.00 -0.07 0.13 44 1 0.01 -0.02 0.00 -0.02 -0.11 -0.02 -0.01 -0.09 -0.11 45 1 -0.01 -0.01 0.01 -0.08 -0.01 0.04 -0.04 0.11 0.00 46 6 -0.01 0.00 0.00 -0.04 0.00 -0.01 0.11 0.03 0.02 47 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.05 0.01 0.04 48 6 0.00 0.00 0.00 0.00 0.02 -0.06 -0.01 0.01 0.06 49 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.05 0.06 0.04 50 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.03 0.11 0.01 51 1 -0.01 0.00 0.00 -0.03 0.00 0.00 0.16 0.01 0.04 52 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.03 0.02 0.01 53 1 0.00 0.00 0.00 -0.03 -0.06 0.01 -0.01 0.09 0.02 54 1 -0.01 -0.01 0.00 -0.04 -0.03 -0.01 0.04 0.17 0.05 55 1 -0.01 0.00 0.00 -0.06 -0.05 -0.06 0.11 0.04 0.04 56 8 0.00 0.00 0.00 -0.04 -0.03 -0.03 0.05 -0.03 0.05 57 8 0.00 0.00 0.00 -0.01 -0.04 0.02 -0.01 0.07 0.01 58 1 0.00 0.00 0.00 0.04 -0.13 0.04 0.01 0.08 0.01 59 8 0.00 0.00 -0.01 0.08 -0.01 -0.09 -0.05 0.05 0.11 60 1 0.00 0.00 0.00 0.10 -0.04 -0.09 -0.05 0.05 0.10 61 8 0.01 -0.01 -0.01 0.11 0.07 0.11 -0.22 0.09 0.06 62 1 0.02 -0.01 0.00 0.01 0.10 0.05 -0.34 0.16 -0.01 63 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.06 -0.01 -0.06 64 8 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 -0.04 -0.07 65 8 0.00 0.00 0.00 -0.01 0.03 0.04 0.00 -0.10 -0.13 66 6 0.00 0.00 0.00 -0.03 0.02 0.04 0.08 -0.08 -0.16 67 1 -0.01 0.00 0.00 -0.09 -0.02 0.00 0.17 -0.10 -0.10 68 1 0.00 0.00 0.00 0.04 0.02 0.01 -0.01 -0.06 -0.18 69 1 0.00 0.01 0.01 -0.05 0.06 0.11 0.10 -0.13 -0.26 34 35 36 A A A Frequencies -- 240.7181 249.8356 265.6847 Red. masses -- 1.2156 3.3279 4.8973 Frc consts -- 0.0415 0.1224 0.2037 IR Inten -- 1.0944 12.4131 3.5070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.03 0.01 2 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.01 0.02 0.00 3 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.02 0.03 0.02 4 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.06 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.06 6 1 0.01 0.00 0.00 -0.05 -0.03 -0.01 -0.03 0.02 0.03 7 1 0.01 0.00 0.00 -0.04 0.00 0.03 -0.01 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.05 0.02 0.17 9 1 0.01 0.00 0.00 -0.07 -0.07 -0.01 0.04 0.11 0.02 10 8 0.00 0.00 0.00 0.01 -0.03 0.04 -0.01 0.02 -0.12 11 8 0.00 0.01 -0.01 -0.02 -0.05 0.05 -0.02 -0.08 -0.04 12 8 -0.01 0.01 0.01 -0.05 -0.06 -0.04 0.18 0.05 0.02 13 1 0.00 0.01 0.00 -0.05 -0.06 -0.06 0.10 0.10 0.10 14 8 -0.01 0.00 0.00 0.04 -0.01 0.00 0.02 0.06 0.00 15 1 -0.01 0.01 0.00 -0.02 -0.08 -0.02 0.05 0.08 0.02 16 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.02 0.04 17 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 18 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 0.01 0.00 19 6 0.00 -0.01 0.00 0.00 0.08 -0.01 -0.05 -0.18 0.01 20 1 0.01 0.02 0.02 -0.01 0.02 -0.05 -0.08 -0.21 0.04 21 1 0.01 -0.03 0.01 -0.02 0.16 -0.05 -0.11 -0.24 0.07 22 1 -0.02 -0.01 -0.02 0.03 0.09 0.08 0.03 -0.23 -0.10 23 6 -0.01 0.02 0.00 0.03 -0.03 0.02 -0.05 -0.04 -0.04 24 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.08 -0.05 0.03 25 6 0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.02 -0.04 0.01 26 6 0.02 0.01 -0.01 -0.05 -0.02 0.04 0.00 -0.09 0.00 27 6 0.01 0.01 -0.01 -0.01 0.00 0.05 -0.03 -0.09 -0.05 28 1 -0.01 0.03 0.00 -0.03 -0.08 0.01 -0.02 -0.01 -0.04 29 1 -0.01 0.02 0.02 0.03 -0.05 -0.06 0.00 -0.04 0.01 30 1 0.01 0.01 -0.01 -0.04 -0.01 0.03 0.01 -0.13 0.03 31 1 0.01 0.01 -0.01 0.00 0.03 0.03 -0.03 -0.11 -0.04 32 1 0.00 0.00 -0.01 -0.01 0.05 0.00 -0.11 -0.06 0.01 33 8 -0.01 0.02 0.00 0.10 -0.04 -0.07 -0.08 -0.06 0.01 34 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.08 -0.04 0.08 35 8 0.04 -0.04 0.02 -0.12 0.10 -0.05 0.01 0.02 0.03 36 1 0.04 -0.03 0.04 -0.11 0.07 -0.13 0.01 0.03 0.04 37 8 0.03 0.02 0.00 -0.08 -0.04 0.00 0.06 -0.07 0.06 38 1 0.02 0.03 -0.01 -0.07 -0.06 0.02 0.01 -0.05 0.02 39 6 -0.02 0.01 0.00 0.07 -0.01 0.01 0.00 0.03 -0.02 40 8 -0.02 0.01 0.00 0.04 0.00 0.00 0.01 0.03 -0.01 41 8 -0.02 0.01 -0.01 0.07 -0.04 0.02 -0.01 0.12 -0.01 42 6 -0.01 -0.02 0.04 0.01 0.15 -0.04 -0.02 0.16 -0.07 43 1 0.07 -0.28 0.56 0.15 0.03 0.32 0.06 0.15 0.03 44 1 0.09 -0.34 -0.43 -0.06 -0.07 -0.39 -0.11 0.10 -0.18 45 1 -0.16 0.48 0.02 -0.07 0.57 -0.07 -0.02 0.31 -0.09 46 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 47 6 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.03 0.02 0.00 48 6 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.02 0.04 0.00 49 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.04 0.06 0.03 50 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.07 -0.02 0.09 51 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.09 -0.01 52 1 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.08 -0.02 0.01 53 1 0.00 0.00 -0.01 -0.03 -0.03 0.02 -0.07 0.08 0.03 54 1 0.00 -0.01 0.00 -0.03 0.02 0.02 -0.08 0.01 0.13 55 1 -0.01 0.00 0.01 -0.02 -0.03 -0.05 0.05 0.01 -0.03 56 8 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.03 -0.01 0.03 57 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.02 -0.01 58 1 -0.02 0.02 -0.01 0.02 -0.08 0.04 0.15 -0.09 -0.01 59 8 -0.01 -0.01 0.01 0.04 0.01 -0.05 0.10 0.02 -0.01 60 1 -0.02 0.00 0.01 0.06 -0.02 -0.05 0.12 -0.03 0.02 61 8 0.00 -0.03 -0.04 0.04 0.08 0.12 0.02 0.04 -0.01 62 1 0.05 -0.05 -0.01 -0.13 0.13 0.03 0.04 -0.01 0.01 63 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 65 8 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.04 -0.07 66 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.05 -0.04 -0.10 67 1 0.00 0.01 0.01 0.00 -0.03 -0.03 0.09 -0.10 -0.07 68 1 0.00 0.00 0.01 0.02 0.00 -0.05 0.03 -0.01 -0.15 69 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.06 -0.04 -0.15 37 38 39 A A A Frequencies -- 275.0188 284.7831 298.2103 Red. masses -- 4.2247 4.3268 1.2558 Frc consts -- 0.1883 0.2068 0.0658 IR Inten -- 0.7892 2.2442 207.6609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.02 -0.11 -0.01 -0.02 -0.01 0.00 0.00 2 6 -0.02 -0.01 0.04 -0.01 -0.01 0.03 0.00 0.00 0.00 3 6 0.00 -0.02 0.02 0.01 -0.01 0.05 0.00 0.00 0.00 4 6 -0.02 -0.07 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 5 6 -0.09 -0.05 -0.06 -0.10 -0.04 -0.03 0.00 0.00 0.00 6 1 0.03 -0.02 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 7 1 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 8 1 -0.12 -0.06 -0.16 -0.13 -0.06 -0.10 -0.01 0.00 0.00 9 1 0.01 -0.05 0.03 0.08 0.00 0.04 0.01 0.00 0.00 10 8 -0.06 -0.01 0.09 -0.09 -0.01 0.04 0.00 0.00 0.00 11 8 -0.02 0.05 0.00 -0.03 0.01 -0.09 0.00 0.00 -0.01 12 8 -0.01 0.00 0.03 0.13 0.05 0.06 0.01 0.00 0.00 13 1 -0.02 0.01 0.04 0.11 0.07 0.14 0.01 0.00 0.01 14 8 0.01 -0.09 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 15 1 0.09 -0.06 0.06 0.11 -0.03 0.07 0.00 -0.01 0.00 16 6 0.00 0.01 -0.04 -0.02 0.02 -0.02 0.00 0.00 0.00 17 8 0.04 -0.01 -0.03 0.03 -0.01 -0.02 0.00 0.00 0.00 18 8 0.07 0.07 0.04 0.04 0.10 0.04 0.00 0.01 0.00 19 6 0.07 0.20 -0.01 0.05 0.15 -0.01 0.00 0.01 0.00 20 1 0.13 0.30 -0.02 0.09 0.22 -0.01 0.00 0.01 0.00 21 1 0.17 0.22 -0.06 0.13 0.16 -0.04 0.00 0.01 0.00 22 1 -0.07 0.26 0.08 -0.06 0.19 0.06 0.00 0.01 0.00 23 6 -0.01 0.01 -0.01 0.01 -0.07 -0.05 0.00 -0.01 0.00 24 6 -0.03 -0.05 0.02 -0.02 0.01 0.00 0.00 0.01 -0.01 25 6 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.01 0.00 26 6 0.01 0.02 -0.04 0.01 -0.06 0.01 0.00 -0.01 0.00 27 6 -0.01 0.02 0.00 -0.02 -0.08 -0.07 0.00 -0.01 -0.01 28 1 -0.05 0.00 -0.03 0.11 -0.05 0.00 0.02 -0.01 0.01 29 1 -0.03 -0.05 -0.03 0.01 0.02 0.02 0.00 0.02 0.01 30 1 -0.02 0.03 -0.04 0.05 -0.09 0.02 0.01 -0.01 0.01 31 1 -0.01 0.02 0.01 -0.01 -0.11 -0.09 0.00 -0.01 -0.01 32 1 -0.12 -0.07 -0.03 0.06 -0.01 0.04 0.03 0.02 0.01 33 8 0.03 -0.04 -0.03 -0.12 -0.01 0.06 -0.02 0.01 0.01 34 8 -0.06 -0.05 0.13 -0.01 0.04 -0.08 0.01 0.00 -0.04 35 8 0.10 0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 36 1 0.08 -0.01 0.07 -0.01 0.01 0.01 -0.01 0.01 0.00 37 8 0.06 0.04 -0.01 0.04 -0.09 0.01 0.00 -0.01 0.00 38 1 0.05 0.05 -0.02 0.01 -0.10 0.01 0.01 -0.02 0.01 39 6 -0.02 0.02 -0.01 0.05 -0.04 -0.02 0.01 -0.01 0.00 40 8 -0.02 0.01 -0.01 0.04 -0.02 0.03 0.01 -0.01 0.01 41 8 -0.02 0.00 -0.04 0.03 0.01 0.03 0.00 0.00 0.01 42 6 -0.01 -0.04 0.01 0.00 0.14 -0.05 0.00 0.01 0.00 43 1 -0.05 -0.03 -0.04 0.10 0.16 0.03 0.01 0.02 0.00 44 1 0.03 -0.01 0.06 -0.13 0.09 -0.15 -0.01 0.01 -0.01 45 1 0.00 -0.11 0.02 0.00 0.30 -0.07 0.00 0.03 -0.01 46 6 -0.01 -0.03 0.06 0.01 0.01 -0.04 0.00 0.01 0.00 47 6 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 0.03 0.03 48 6 -0.04 0.03 0.00 0.03 -0.02 0.01 0.01 0.01 0.04 49 6 -0.06 0.06 0.03 0.03 -0.03 -0.02 0.03 -0.01 0.00 50 6 -0.06 -0.02 0.13 0.02 0.01 -0.08 0.02 0.01 -0.03 51 1 -0.02 -0.09 0.00 0.00 0.04 -0.02 0.03 0.02 0.03 52 1 -0.11 -0.03 0.02 0.06 0.01 -0.02 0.04 0.03 0.05 53 1 -0.11 0.10 0.04 0.08 -0.05 -0.03 0.06 -0.01 -0.01 54 1 -0.10 -0.01 0.17 0.05 0.01 -0.11 0.03 0.00 -0.05 55 1 0.01 -0.01 -0.04 0.03 0.02 0.03 0.01 0.04 0.03 56 8 0.01 -0.02 0.04 0.02 0.03 -0.03 -0.03 -0.02 0.02 57 8 -0.01 0.01 0.00 0.03 0.00 -0.02 -0.01 0.03 -0.01 58 1 0.18 -0.17 0.01 -0.20 0.23 -0.03 0.72 -0.60 -0.01 59 8 0.08 0.00 -0.03 -0.03 0.01 0.05 -0.05 -0.02 0.01 60 1 0.13 -0.06 -0.03 -0.09 0.07 0.11 0.09 -0.13 -0.24 61 8 0.03 0.03 -0.03 -0.04 -0.02 0.00 0.01 -0.02 -0.02 62 1 0.10 -0.05 0.01 -0.05 0.02 -0.01 0.02 -0.02 -0.01 63 6 0.00 0.02 -0.01 0.02 -0.03 0.00 -0.01 0.01 0.00 64 8 -0.01 0.02 -0.02 0.01 -0.02 0.01 0.00 0.01 0.00 65 8 -0.01 -0.02 -0.07 0.03 -0.01 0.03 -0.02 0.02 0.02 66 6 0.07 -0.05 -0.15 -0.05 0.03 0.11 0.01 0.00 -0.02 67 1 0.13 -0.15 -0.11 -0.09 0.11 0.08 0.02 -0.02 -0.01 68 1 0.05 0.00 -0.23 -0.03 -0.01 0.18 0.01 0.01 -0.03 69 1 0.08 -0.05 -0.21 -0.05 0.03 0.16 0.01 0.00 -0.03 40 41 42 A A A Frequencies -- 314.9306 325.8506 334.5419 Red. masses -- 5.9964 4.5302 4.1587 Frc consts -- 0.3504 0.2834 0.2742 IR Inten -- 14.9976 4.1660 3.7085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 -0.14 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.03 0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 -0.06 -0.06 0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.14 0.05 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.03 0.03 0.19 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.02 -0.07 0.05 0.02 0.00 -0.01 -0.01 0.00 0.00 10 8 -0.07 -0.12 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.08 -0.16 -0.03 0.00 0.01 -0.03 0.00 0.00 0.01 12 8 0.30 0.11 0.02 0.01 0.00 0.00 -0.02 -0.01 0.00 13 1 0.16 0.22 0.26 0.02 0.00 0.00 -0.02 -0.01 -0.01 14 8 0.07 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.02 0.11 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.02 0.03 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 22 1 -0.06 0.07 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 23 6 0.03 0.04 0.03 0.00 -0.01 -0.01 -0.01 0.01 0.01 24 6 0.07 -0.01 0.01 0.00 0.04 -0.01 -0.01 -0.05 0.03 25 6 0.03 -0.01 0.01 0.00 0.02 0.00 0.02 -0.04 0.00 26 6 0.01 0.02 -0.03 0.00 -0.01 0.02 0.01 0.00 -0.01 27 6 0.03 0.01 -0.06 0.00 -0.02 -0.02 0.00 0.01 0.01 28 1 -0.03 0.05 -0.01 0.04 0.00 0.00 -0.05 0.01 -0.02 29 1 0.01 -0.04 -0.01 0.03 0.05 0.01 0.00 -0.07 -0.02 30 1 0.04 -0.02 0.00 0.03 -0.01 0.02 -0.01 0.01 -0.01 31 1 0.08 0.03 -0.13 0.01 -0.03 -0.02 0.00 0.00 0.02 32 1 0.06 0.03 0.00 -0.01 0.01 -0.01 -0.05 -0.05 0.01 33 8 0.12 -0.02 -0.04 -0.04 0.04 0.02 0.04 -0.06 -0.02 34 8 0.08 -0.01 -0.01 -0.02 0.08 0.04 -0.02 -0.01 0.07 35 8 0.04 0.05 0.01 -0.08 -0.06 -0.05 0.04 0.02 0.02 36 1 0.04 0.02 0.00 -0.06 -0.01 -0.09 0.04 0.02 0.03 37 8 -0.14 0.16 -0.01 0.00 -0.04 -0.01 0.00 0.02 0.00 38 1 -0.26 0.28 -0.18 0.01 -0.07 0.03 0.00 0.04 -0.02 39 6 -0.02 0.00 0.03 0.00 -0.01 -0.01 -0.02 0.03 0.00 40 8 -0.06 0.00 -0.03 0.01 -0.01 0.01 -0.02 0.03 -0.02 41 8 0.00 -0.07 -0.01 0.00 0.01 0.01 -0.01 0.02 -0.03 42 6 -0.04 -0.10 0.03 0.01 0.02 0.00 -0.01 -0.02 0.00 43 1 -0.10 -0.13 0.02 0.02 0.03 -0.01 -0.03 -0.04 0.01 44 1 0.06 -0.09 0.06 -0.02 0.02 0.00 0.03 -0.02 -0.01 45 1 -0.06 -0.16 0.05 0.01 0.02 0.00 -0.01 -0.02 0.00 46 6 0.02 0.03 0.01 0.04 0.03 0.05 0.00 -0.02 -0.10 47 6 -0.01 -0.01 0.00 0.03 0.03 -0.02 -0.01 0.09 0.01 48 6 0.00 -0.01 0.00 0.01 0.04 -0.04 -0.03 0.07 0.01 49 6 0.01 0.00 -0.01 0.03 -0.01 0.04 -0.05 0.03 0.00 50 6 0.05 0.03 -0.01 0.04 0.02 0.05 -0.06 -0.03 0.00 51 1 0.05 0.05 0.03 0.04 0.03 0.05 -0.04 -0.06 -0.17 52 1 0.02 0.00 0.00 0.03 0.04 -0.01 -0.04 0.05 0.05 53 1 0.01 0.01 -0.01 0.00 0.03 0.04 -0.01 0.04 -0.02 54 1 0.03 0.02 0.00 0.08 0.03 0.03 -0.12 -0.05 0.04 55 1 -0.03 -0.02 0.00 -0.08 -0.08 -0.10 -0.07 0.04 -0.01 56 8 -0.01 -0.01 0.01 0.03 0.01 0.03 -0.02 0.10 -0.04 57 8 -0.02 -0.01 0.03 0.08 0.00 0.26 0.04 0.05 0.13 58 1 -0.06 0.00 0.04 -0.35 0.09 0.36 0.25 -0.26 0.18 59 8 -0.06 -0.03 -0.03 -0.15 -0.11 -0.24 -0.03 0.00 -0.08 60 1 -0.04 -0.02 -0.10 -0.10 -0.07 -0.53 0.07 -0.07 -0.27 61 8 -0.04 0.02 0.01 0.08 -0.05 -0.06 -0.10 0.05 0.01 62 1 -0.13 0.05 -0.04 0.27 -0.14 0.05 -0.15 0.09 -0.02 63 6 0.00 0.02 0.00 0.00 0.03 0.02 0.09 -0.10 -0.09 64 8 -0.01 0.01 0.00 -0.03 0.03 0.02 0.11 -0.14 -0.09 65 8 -0.02 0.01 0.01 -0.02 -0.01 -0.01 0.09 -0.07 -0.06 66 6 0.00 0.00 -0.02 0.02 -0.01 -0.06 -0.05 0.00 0.20 67 1 0.02 -0.02 -0.01 0.06 -0.08 -0.03 -0.18 0.25 0.12 68 1 0.00 0.00 -0.03 0.01 0.02 -0.11 -0.04 -0.11 0.40 69 1 0.01 -0.01 -0.03 0.03 -0.01 -0.10 -0.07 -0.02 0.32 43 44 45 A A A Frequencies -- 343.4052 354.1763 367.8316 Red. masses -- 4.7409 5.3759 6.1506 Frc consts -- 0.3294 0.3973 0.4903 IR Inten -- 23.5161 10.0113 28.3579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 0.05 -0.09 0.02 -0.05 0.09 2 6 -0.02 -0.03 0.02 -0.02 0.04 0.06 -0.03 0.01 0.00 3 6 -0.02 0.00 -0.01 0.01 0.01 0.05 -0.04 0.04 -0.04 4 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.04 0.08 -0.01 5 6 0.00 0.01 0.03 0.03 0.02 -0.08 -0.01 0.01 0.12 6 1 -0.06 -0.01 -0.01 0.06 0.02 0.08 -0.11 0.03 -0.03 7 1 -0.04 0.03 0.02 0.03 -0.01 -0.01 -0.08 0.10 0.02 8 1 0.01 0.02 0.06 0.02 0.04 -0.14 0.03 0.03 0.22 9 1 -0.04 -0.01 0.02 -0.08 0.08 0.07 -0.07 -0.02 -0.01 10 8 0.00 -0.03 -0.02 0.05 0.05 0.01 -0.02 -0.02 0.00 11 8 -0.02 -0.03 0.04 -0.03 -0.11 0.11 -0.01 0.11 0.04 12 8 0.05 0.01 0.00 -0.06 -0.03 0.04 0.08 0.01 -0.07 13 1 0.06 0.02 0.03 -0.01 -0.07 -0.02 -0.05 0.08 -0.01 14 8 0.02 0.02 0.00 0.04 -0.09 -0.06 0.01 0.11 0.01 15 1 0.01 -0.01 0.00 0.17 -0.06 0.06 -0.08 0.04 -0.05 16 6 0.01 -0.01 0.00 -0.01 0.05 -0.02 0.04 -0.11 0.00 17 8 0.00 0.00 0.00 0.00 0.05 0.04 0.01 -0.11 -0.05 18 8 0.00 -0.03 -0.01 0.00 0.00 0.02 0.00 -0.14 -0.05 19 6 0.00 0.01 0.00 -0.03 -0.07 0.02 0.05 0.06 -0.04 20 1 0.00 0.00 -0.01 -0.06 -0.13 0.02 0.09 0.11 -0.06 21 1 -0.01 0.02 -0.01 -0.09 -0.07 0.05 0.12 0.11 -0.09 22 1 0.00 0.01 0.01 0.06 -0.10 -0.04 -0.05 0.11 0.07 23 6 0.03 -0.02 0.00 -0.05 -0.07 0.01 0.02 -0.01 -0.01 24 6 -0.03 0.07 -0.02 -0.03 -0.04 -0.04 -0.11 0.08 -0.07 25 6 0.00 0.05 -0.06 0.00 -0.02 -0.09 -0.12 0.08 -0.06 26 6 -0.02 0.05 -0.02 -0.05 0.03 -0.09 -0.07 0.08 -0.07 27 6 -0.01 0.03 0.02 -0.08 0.00 0.03 -0.06 0.07 0.05 28 1 0.03 -0.08 0.03 -0.08 -0.16 0.03 0.06 -0.10 0.05 29 1 0.01 0.08 -0.03 -0.10 -0.05 -0.07 -0.22 0.13 0.04 30 1 -0.03 0.06 -0.03 -0.13 0.02 -0.08 -0.15 0.12 -0.09 31 1 0.00 0.05 0.02 -0.12 0.02 0.08 -0.09 0.15 0.06 32 1 -0.14 -0.03 -0.08 0.00 -0.07 -0.03 -0.10 0.10 -0.06 33 8 -0.02 0.07 -0.03 -0.08 -0.06 -0.01 -0.05 0.13 -0.01 34 8 -0.15 0.22 0.15 -0.04 0.02 -0.07 -0.04 -0.17 -0.11 35 8 -0.04 -0.08 -0.09 0.23 0.08 0.05 0.04 -0.04 0.06 36 1 -0.05 -0.08 -0.09 0.18 -0.01 0.22 0.02 -0.02 0.18 37 8 -0.05 0.06 -0.03 -0.11 0.18 0.00 0.16 0.01 0.00 38 1 -0.09 0.08 -0.07 -0.22 0.33 -0.18 0.19 -0.05 0.06 39 6 0.05 -0.07 0.01 0.05 -0.08 0.01 0.06 -0.09 -0.01 40 8 0.04 -0.07 0.04 0.07 -0.09 0.04 0.05 -0.09 0.05 41 8 0.05 -0.10 0.07 0.04 -0.06 0.05 0.05 -0.12 0.09 42 6 0.03 0.02 0.00 0.03 0.10 -0.03 0.03 0.02 0.01 43 1 0.07 0.06 -0.01 0.14 0.17 -0.04 0.09 0.08 -0.02 44 1 -0.06 0.03 0.00 -0.14 0.11 -0.05 -0.07 0.04 0.02 45 1 0.03 0.05 0.00 0.05 0.18 -0.05 0.04 0.04 0.00 46 6 -0.03 -0.01 -0.06 0.01 0.00 0.03 -0.03 -0.06 0.04 47 6 -0.02 0.00 -0.01 0.04 0.01 0.01 0.00 0.03 0.01 48 6 -0.02 0.02 0.00 0.02 -0.01 0.01 -0.02 0.03 0.01 49 6 -0.03 -0.02 0.04 0.01 0.01 -0.01 -0.03 0.02 -0.02 50 6 -0.06 -0.03 0.04 0.00 0.02 -0.03 -0.04 -0.04 0.01 51 1 -0.03 -0.04 -0.09 0.01 0.02 0.04 -0.08 -0.07 0.00 52 1 -0.06 -0.01 0.00 0.02 0.00 0.01 -0.03 0.01 0.03 53 1 -0.06 -0.04 0.05 0.04 0.03 -0.02 -0.01 0.03 -0.02 54 1 -0.02 -0.07 -0.02 0.04 0.06 -0.04 -0.03 0.02 0.04 55 1 0.00 0.02 0.01 0.03 0.00 0.00 -0.02 0.01 -0.01 56 8 -0.04 0.00 -0.04 0.03 -0.01 0.01 0.03 0.05 0.03 57 8 -0.02 0.00 -0.06 0.05 0.01 0.04 0.03 0.01 0.03 58 1 0.17 -0.12 -0.08 -0.08 0.08 0.05 -0.04 0.04 0.04 59 8 0.10 0.05 0.05 -0.05 -0.03 -0.02 0.00 -0.01 -0.04 60 1 0.09 0.01 0.17 -0.04 -0.02 -0.10 0.01 -0.01 -0.06 61 8 0.14 -0.09 -0.06 -0.06 -0.01 -0.04 -0.06 0.04 0.02 62 1 0.62 -0.19 0.20 0.02 0.01 0.00 -0.32 0.05 -0.11 63 6 0.01 -0.03 -0.04 0.00 0.01 0.02 0.01 -0.03 0.01 64 8 0.04 -0.05 -0.04 -0.02 0.03 0.02 0.00 0.01 0.02 65 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.03 -0.04 66 6 -0.02 0.00 0.06 0.01 0.00 -0.03 0.02 -0.01 -0.01 67 1 -0.08 0.08 0.02 0.03 -0.04 -0.01 0.04 -0.02 0.00 68 1 0.01 -0.04 0.13 0.01 0.02 -0.06 0.00 0.00 -0.02 69 1 -0.03 0.02 0.13 0.01 0.01 -0.05 0.02 -0.01 -0.03 46 47 48 A A A Frequencies -- 374.1185 384.7557 398.0466 Red. masses -- 6.3854 7.8210 6.0436 Frc consts -- 0.5266 0.6822 0.5642 IR Inten -- 15.4943 2.0644 13.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.12 0.00 0.00 0.01 -0.01 0.05 -0.13 2 6 0.01 -0.05 0.02 0.00 0.04 0.00 -0.05 0.16 0.04 3 6 0.01 -0.06 0.06 0.00 0.03 0.00 -0.11 0.17 0.13 4 6 0.03 -0.06 0.01 -0.01 0.02 0.00 -0.11 0.11 0.06 5 6 0.02 0.01 -0.13 0.00 0.00 0.02 -0.05 0.10 0.01 6 1 0.04 -0.06 0.02 0.01 0.04 0.03 -0.09 0.18 0.29 7 1 0.04 -0.07 0.00 -0.01 0.02 0.00 -0.12 0.12 0.07 8 1 -0.01 0.02 -0.24 0.00 0.01 0.02 -0.02 0.25 -0.08 9 1 0.06 -0.01 0.04 -0.01 0.03 0.00 0.03 0.17 0.06 10 8 0.03 -0.03 -0.02 0.01 0.04 0.02 0.06 0.17 0.12 11 8 -0.02 -0.16 -0.04 -0.01 0.02 0.00 -0.12 -0.06 -0.09 12 8 -0.02 0.02 0.10 0.00 -0.01 -0.01 0.03 -0.06 0.08 13 1 0.05 -0.01 0.12 -0.02 -0.01 -0.04 -0.03 -0.05 -0.02 14 8 0.02 -0.13 -0.03 0.00 0.01 0.00 0.09 -0.09 -0.09 15 1 0.17 -0.08 0.08 -0.01 0.00 -0.01 0.24 -0.22 0.13 16 6 -0.02 0.13 -0.01 0.00 -0.03 -0.01 0.00 -0.07 -0.10 17 8 -0.02 0.16 0.07 0.01 -0.05 -0.02 0.04 -0.10 -0.01 18 8 0.01 0.12 0.04 0.00 -0.04 0.00 0.01 -0.25 -0.01 19 6 -0.07 -0.08 0.05 0.02 0.01 -0.01 0.05 -0.03 -0.03 20 1 -0.13 -0.16 0.07 0.03 0.03 -0.02 0.05 -0.03 -0.04 21 1 -0.19 -0.14 0.13 0.05 0.03 -0.03 0.07 0.01 -0.06 22 1 0.08 -0.15 -0.10 -0.01 0.03 0.03 0.02 -0.01 0.04 23 6 0.07 0.07 -0.01 -0.04 -0.04 -0.01 0.02 0.02 0.00 24 6 -0.07 0.13 -0.04 0.06 0.00 -0.02 0.03 0.00 0.03 25 6 -0.11 0.10 0.01 0.04 -0.01 0.00 0.00 0.01 0.04 26 6 -0.01 0.01 -0.04 0.00 -0.02 0.03 0.01 0.01 0.00 27 6 0.02 0.01 -0.08 -0.02 -0.03 0.01 -0.03 -0.01 -0.07 28 1 0.11 0.07 0.01 -0.02 -0.04 0.00 0.01 0.03 -0.02 29 1 -0.12 0.19 0.10 0.06 -0.01 -0.02 -0.02 -0.01 0.02 30 1 0.04 -0.03 -0.01 0.01 -0.02 0.03 0.07 0.02 -0.01 31 1 0.06 0.09 -0.15 -0.03 -0.07 0.03 0.03 -0.03 -0.14 32 1 -0.09 0.19 -0.05 0.13 -0.01 0.02 0.02 0.02 0.03 33 8 0.04 0.18 -0.03 -0.06 -0.02 0.03 0.05 -0.02 -0.01 34 8 0.01 -0.14 -0.04 0.08 0.00 -0.07 0.04 0.01 0.05 35 8 -0.13 -0.09 0.02 0.03 0.03 -0.02 -0.07 -0.02 0.00 36 1 -0.11 -0.02 -0.01 0.03 -0.05 -0.07 -0.05 0.00 -0.05 37 8 0.12 0.01 0.02 -0.08 -0.01 0.00 0.07 -0.02 0.00 38 1 -0.03 0.01 -0.06 -0.07 0.00 -0.01 -0.33 -0.03 -0.20 39 6 0.03 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.03 0.00 40 8 0.00 0.01 0.01 0.02 -0.04 0.01 -0.02 0.05 -0.02 41 8 0.04 -0.10 0.05 -0.03 0.06 -0.02 0.01 -0.01 -0.01 42 6 0.02 -0.06 0.03 0.00 0.04 -0.01 -0.01 -0.03 0.01 43 1 -0.02 -0.07 0.02 0.04 0.07 -0.03 -0.05 -0.06 0.01 44 1 0.08 -0.05 0.06 -0.07 0.05 -0.01 0.06 -0.03 0.01 45 1 0.02 -0.11 0.04 0.01 0.06 -0.02 -0.01 -0.05 0.01 46 6 -0.01 -0.03 0.03 0.10 0.08 0.08 0.01 0.02 -0.02 47 6 -0.06 0.01 0.02 -0.21 -0.04 0.13 0.01 -0.01 -0.01 48 6 -0.05 0.03 0.00 -0.15 0.00 0.06 0.01 -0.01 -0.01 49 6 -0.03 0.02 -0.01 -0.04 0.07 -0.06 0.01 -0.01 0.00 50 6 -0.01 -0.03 0.03 0.08 0.09 0.02 0.02 0.00 0.01 51 1 -0.04 -0.06 -0.02 0.16 0.04 0.08 0.02 0.01 -0.01 52 1 -0.05 0.01 0.04 -0.10 -0.02 0.20 0.02 0.00 -0.03 53 1 -0.06 0.01 -0.01 -0.11 0.07 -0.05 0.00 -0.01 0.01 54 1 -0.02 0.01 0.07 0.12 0.20 0.06 -0.01 -0.03 0.01 55 1 -0.07 -0.01 0.00 -0.24 -0.06 0.12 0.01 -0.01 -0.01 56 8 0.00 0.08 0.05 -0.01 0.20 0.24 -0.01 -0.02 -0.02 57 8 -0.04 -0.02 -0.01 -0.23 -0.12 -0.10 -0.01 0.01 0.00 58 1 -0.02 -0.01 -0.02 -0.20 0.10 -0.19 0.02 -0.04 0.01 59 8 0.03 0.00 -0.03 -0.05 -0.08 -0.01 0.01 0.01 0.01 60 1 0.03 -0.01 0.01 0.02 -0.16 -0.09 0.00 0.02 0.02 61 8 0.03 0.04 0.03 0.26 0.07 -0.05 -0.01 -0.01 0.01 62 1 -0.24 0.00 -0.11 0.04 -0.08 -0.14 -0.03 0.00 0.00 63 6 0.02 -0.02 -0.01 0.08 -0.01 -0.04 0.00 0.01 -0.01 64 8 0.02 -0.02 -0.01 0.07 -0.08 -0.05 0.00 0.00 -0.01 65 8 0.04 -0.03 -0.04 0.07 -0.07 -0.10 -0.02 0.02 0.02 66 6 0.01 -0.01 0.01 0.04 -0.05 0.04 -0.01 0.00 0.00 67 1 0.01 0.02 0.01 0.03 0.06 0.03 -0.02 0.01 0.00 68 1 0.00 -0.02 0.04 0.01 -0.09 0.12 0.00 0.00 0.01 69 1 0.01 -0.02 0.01 0.04 -0.07 0.04 -0.01 0.00 0.01 49 50 51 A A A Frequencies -- 418.4837 450.4907 452.9448 Red. masses -- 4.8273 3.5123 5.2340 Frc consts -- 0.4981 0.4200 0.6327 IR Inten -- 10.6637 7.6653 13.0379 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.11 0.01 0.00 0.01 0.04 0.00 0.03 2 6 -0.02 -0.14 0.04 0.00 0.00 0.01 -0.03 0.01 -0.01 3 6 -0.09 -0.06 0.02 0.01 0.00 0.00 0.03 -0.03 -0.04 4 6 -0.06 0.07 0.04 0.01 0.00 -0.01 0.04 -0.08 -0.01 5 6 -0.03 0.10 0.01 0.01 0.00 0.00 0.08 -0.05 -0.02 6 1 -0.26 -0.10 -0.02 0.01 0.00 0.00 0.11 -0.02 -0.08 7 1 -0.11 0.11 0.08 0.01 0.00 -0.01 0.02 -0.08 0.01 8 1 -0.02 0.17 -0.05 0.01 -0.01 0.00 0.07 -0.08 -0.01 9 1 0.03 -0.18 0.03 -0.01 0.01 0.01 -0.06 0.01 -0.01 10 8 -0.04 -0.16 0.00 0.00 0.01 -0.01 0.03 0.01 0.00 11 8 0.02 0.24 -0.03 -0.01 -0.02 0.01 -0.08 0.01 -0.03 12 8 0.02 0.01 0.04 0.00 0.00 0.00 0.04 0.02 -0.03 13 1 -0.05 0.06 0.14 -0.04 0.02 0.02 -0.06 0.08 0.03 14 8 0.06 -0.07 -0.05 0.00 0.01 -0.01 -0.04 0.00 0.06 15 1 0.13 -0.17 0.08 0.01 0.02 -0.01 -0.10 0.06 -0.03 16 6 0.09 0.06 -0.07 0.00 -0.01 0.01 0.01 0.01 0.02 17 8 0.01 0.20 0.07 0.00 -0.01 -0.01 0.00 0.03 0.00 18 8 0.05 -0.14 -0.05 0.00 0.01 0.00 0.00 0.03 -0.01 19 6 -0.05 -0.05 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 -0.10 -0.11 0.04 0.00 0.01 0.00 -0.01 -0.02 0.00 21 1 -0.18 -0.14 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.01 22 1 0.08 -0.12 -0.17 0.00 0.01 0.01 0.01 -0.02 -0.02 23 6 -0.01 -0.03 -0.02 0.04 0.04 0.00 -0.06 -0.06 -0.01 24 6 0.02 -0.04 0.02 -0.04 -0.06 -0.01 0.03 -0.03 0.08 25 6 0.01 -0.02 0.00 -0.07 -0.06 -0.02 -0.09 0.02 0.03 26 6 -0.02 0.04 0.02 -0.08 -0.04 -0.02 -0.06 0.15 -0.09 27 6 -0.03 0.04 0.04 -0.04 0.03 -0.01 -0.13 0.05 -0.03 28 1 0.00 -0.05 -0.01 0.00 0.03 -0.02 -0.11 -0.10 -0.01 29 1 0.00 -0.06 -0.03 -0.10 -0.09 -0.04 -0.26 -0.11 -0.01 30 1 -0.06 0.07 0.00 -0.14 -0.07 -0.01 -0.04 0.20 -0.12 31 1 -0.05 0.01 0.08 -0.04 0.10 -0.02 -0.13 0.06 -0.04 32 1 0.04 -0.05 0.03 -0.02 -0.04 0.00 0.06 0.02 0.10 33 8 -0.03 -0.06 0.02 0.02 -0.06 -0.01 0.00 -0.12 -0.01 34 8 0.01 0.02 0.01 -0.08 0.07 -0.08 0.09 -0.03 0.08 35 8 0.02 0.01 0.00 0.01 0.04 0.04 -0.11 -0.03 0.05 36 1 0.02 0.01 0.02 0.00 0.12 0.13 -0.08 0.10 0.04 37 8 0.01 -0.04 -0.02 0.04 -0.06 0.05 0.18 0.09 -0.05 38 1 0.44 -0.13 0.28 0.19 -0.07 0.15 -0.01 0.05 -0.12 39 6 0.00 -0.01 -0.02 0.08 0.09 0.03 -0.01 -0.04 0.00 40 8 0.00 -0.01 0.00 -0.06 0.17 -0.05 0.02 -0.07 0.02 41 8 -0.01 0.02 0.00 0.11 -0.11 0.04 -0.02 0.01 0.00 42 6 -0.01 0.01 -0.01 0.00 -0.05 0.01 -0.01 0.03 -0.01 43 1 0.00 0.01 0.00 -0.15 -0.16 0.04 0.05 0.07 -0.03 44 1 -0.02 0.01 -0.01 0.21 -0.08 0.00 -0.10 0.04 -0.01 45 1 -0.01 0.02 -0.01 -0.02 -0.12 0.03 0.00 0.06 -0.02 46 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.08 0.07 -0.03 47 6 0.00 0.00 0.01 0.02 0.01 0.05 0.04 -0.05 0.01 48 6 0.00 -0.01 0.01 -0.01 -0.01 0.06 0.03 -0.03 0.02 49 6 0.00 0.01 0.00 0.00 0.06 0.00 0.03 0.05 0.02 50 6 0.01 0.01 0.00 -0.05 0.05 -0.06 0.04 0.04 0.05 51 1 0.02 0.01 0.00 0.03 0.01 0.03 0.16 0.00 -0.05 52 1 0.00 -0.01 0.00 -0.04 -0.04 0.07 -0.01 -0.04 -0.04 53 1 0.01 0.01 0.00 0.06 0.03 -0.01 0.01 0.09 0.02 54 1 0.00 0.01 0.00 0.02 0.09 -0.09 -0.03 -0.01 0.08 55 1 0.00 0.00 0.01 0.04 0.04 0.08 0.07 -0.02 0.03 56 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.00 -0.09 0.00 57 8 0.00 0.00 -0.01 0.05 -0.02 -0.04 -0.01 -0.01 -0.03 58 1 -0.01 0.01 -0.01 -0.13 0.24 -0.08 -0.14 0.15 -0.04 59 8 -0.01 -0.01 0.01 -0.06 -0.04 0.04 -0.06 -0.01 0.06 60 1 0.00 -0.02 -0.02 0.18 -0.25 -0.30 0.21 -0.26 -0.31 61 8 0.01 0.00 -0.01 0.05 0.05 -0.04 0.04 0.05 -0.02 62 1 0.06 0.01 0.02 0.45 0.05 0.17 0.06 0.03 0.00 63 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 0.07 -0.07 64 8 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.06 -0.10 65 8 -0.01 0.00 0.00 0.02 -0.01 -0.02 -0.12 0.06 0.07 66 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 67 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.08 0.13 -0.02 68 1 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 -0.04 0.12 69 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 0.01 0.08 52 53 54 A A A Frequencies -- 463.6994 476.6468 478.2985 Red. masses -- 2.7850 6.9141 2.3689 Frc consts -- 0.3528 0.9255 0.3193 IR Inten -- 27.3568 5.0944 30.7871 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 -0.05 0.15 0.01 0.00 0.00 2 6 -0.03 0.01 -0.01 0.09 -0.06 0.09 0.00 0.01 0.00 3 6 0.01 -0.02 -0.02 0.03 -0.04 0.15 0.00 0.01 0.01 4 6 0.02 -0.04 0.00 0.02 0.14 -0.13 0.00 0.00 0.00 5 6 0.04 -0.03 -0.01 -0.08 0.07 -0.04 0.01 0.00 -0.01 6 1 0.06 -0.01 -0.04 -0.14 -0.08 0.21 0.02 0.02 0.00 7 1 0.00 -0.04 0.01 0.11 0.13 -0.24 0.00 0.00 0.00 8 1 0.04 -0.04 0.00 -0.07 0.04 0.00 0.01 0.01 -0.01 9 1 -0.04 0.00 -0.01 0.17 0.03 0.12 0.00 0.02 0.00 10 8 0.02 0.01 0.01 -0.06 -0.11 -0.13 0.01 0.03 0.00 11 8 -0.05 0.01 -0.01 0.11 -0.03 0.05 -0.02 -0.03 -0.01 12 8 0.03 0.01 -0.02 -0.18 -0.04 0.20 0.01 0.00 0.00 13 1 -0.02 0.04 0.01 0.08 -0.19 0.07 -0.17 0.09 0.05 14 8 -0.02 0.00 0.04 0.13 0.11 -0.26 0.00 -0.01 0.00 15 1 -0.06 0.03 -0.01 0.32 0.07 -0.05 0.01 0.00 0.00 16 6 0.01 0.01 0.01 0.00 -0.06 0.10 -0.01 -0.01 0.00 17 8 0.00 0.02 0.00 -0.03 -0.10 -0.04 0.00 -0.02 0.00 18 8 0.00 0.00 0.00 -0.04 0.06 -0.01 -0.01 0.01 0.01 19 6 0.00 -0.01 0.00 0.01 0.04 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.02 0.00 0.04 0.09 -0.02 0.01 0.01 0.00 21 1 -0.02 -0.01 0.01 0.09 0.08 -0.06 0.02 0.01 -0.01 22 1 0.01 -0.01 -0.02 -0.08 0.09 0.09 -0.01 0.01 0.02 23 6 -0.02 -0.02 0.00 0.00 -0.03 -0.07 0.00 0.01 0.01 24 6 0.02 -0.05 0.04 -0.01 -0.02 0.04 -0.01 0.02 -0.03 25 6 -0.03 -0.02 0.03 -0.04 -0.01 0.04 -0.04 0.00 -0.06 26 6 -0.04 0.06 -0.03 0.01 0.04 -0.06 -0.08 -0.06 -0.01 27 6 -0.07 0.03 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 -0.02 28 1 -0.06 -0.04 -0.02 0.01 -0.04 -0.05 0.02 0.02 0.02 29 1 -0.11 -0.10 -0.02 -0.10 -0.06 0.02 -0.04 0.02 -0.04 30 1 -0.03 0.09 -0.05 0.04 0.04 -0.06 -0.13 -0.13 0.04 31 1 -0.07 0.02 -0.01 -0.07 -0.02 0.06 -0.04 0.06 -0.04 32 1 0.06 -0.02 0.06 0.03 0.02 0.06 -0.01 0.01 -0.03 33 8 -0.01 -0.11 0.00 -0.05 -0.08 0.00 0.01 0.05 0.00 34 8 0.00 0.08 -0.02 0.02 0.01 0.01 0.02 -0.02 0.02 35 8 -0.04 0.01 0.04 -0.08 -0.01 0.04 0.08 0.02 0.00 36 1 -0.05 -0.04 0.03 -0.06 0.04 -0.01 0.04 -0.04 0.09 37 8 0.08 0.02 -0.01 0.07 0.07 -0.03 -0.06 -0.05 0.04 38 1 -0.04 -0.01 -0.05 0.04 0.10 -0.07 0.59 -0.06 0.38 39 6 0.03 0.03 0.01 0.02 0.02 -0.04 0.01 0.01 0.01 40 8 -0.02 0.05 -0.02 -0.01 0.04 0.00 -0.01 0.02 -0.01 41 8 0.04 -0.04 0.01 0.01 0.00 0.02 0.02 -0.02 0.01 42 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 43 1 -0.05 -0.04 0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.00 44 1 0.05 -0.02 -0.01 0.04 0.00 0.00 0.03 -0.01 0.01 45 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 46 6 0.01 0.01 0.02 0.04 0.02 0.00 0.07 0.04 0.01 47 6 -0.06 0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.03 -0.02 48 6 -0.01 0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 -0.04 49 6 0.00 -0.07 -0.03 0.01 -0.01 0.00 0.00 -0.01 0.02 50 6 0.04 0.00 -0.04 0.03 0.01 0.01 0.05 0.01 0.05 51 1 -0.03 0.08 0.06 0.06 0.01 0.00 0.12 -0.03 -0.03 52 1 0.06 0.05 0.00 0.02 0.01 -0.02 0.01 0.01 -0.05 53 1 -0.02 -0.12 -0.01 -0.01 -0.01 0.00 -0.06 0.00 0.03 54 1 0.09 0.02 -0.07 0.03 0.01 0.01 0.05 0.02 0.06 55 1 -0.08 -0.03 -0.05 0.00 -0.03 -0.02 0.02 -0.05 -0.06 56 8 0.02 0.09 0.02 0.02 0.00 0.02 0.04 -0.02 0.04 57 8 -0.06 0.01 0.04 -0.03 0.00 0.01 -0.03 0.01 0.02 58 1 0.19 -0.29 0.06 0.05 -0.08 0.01 0.08 -0.13 0.03 59 8 0.05 0.01 -0.07 0.01 0.00 -0.02 0.02 0.01 -0.04 60 1 -0.39 0.43 0.50 -0.14 0.15 0.16 -0.24 0.26 0.28 61 8 -0.03 -0.07 0.02 0.01 -0.01 0.00 -0.03 -0.03 0.00 62 1 0.03 -0.02 0.04 -0.06 -0.02 -0.03 -0.01 -0.03 0.01 63 6 0.00 -0.02 0.05 0.01 0.03 -0.02 0.02 0.06 -0.06 64 8 -0.03 0.04 0.06 0.01 -0.01 -0.03 0.03 -0.05 -0.09 65 8 0.06 -0.04 -0.04 -0.03 0.02 0.02 -0.10 0.05 0.06 66 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 67 1 0.05 -0.08 0.01 -0.02 0.04 -0.01 -0.06 0.12 -0.02 68 1 0.00 0.03 -0.07 -0.01 -0.01 0.03 -0.01 -0.03 0.10 69 1 0.02 -0.01 -0.05 -0.01 0.00 0.01 -0.02 0.01 0.06 55 56 57 A A A Frequencies -- 492.4405 496.8112 508.8146 Red. masses -- 1.7504 1.9723 2.2143 Frc consts -- 0.2501 0.2868 0.3378 IR Inten -- 84.8364 124.0991 92.4902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.03 -0.01 0.07 2 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 0.01 0.00 3 6 -0.01 0.00 0.02 -0.01 0.01 0.01 0.01 -0.04 0.03 4 6 0.00 0.00 -0.01 -0.01 0.01 0.00 0.02 -0.02 -0.04 5 6 0.01 0.00 -0.02 0.00 0.01 0.00 0.03 -0.02 -0.03 6 1 0.01 0.01 0.02 0.00 0.01 0.02 0.05 -0.04 0.08 7 1 0.00 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.02 -0.05 8 1 0.01 0.02 -0.02 0.00 0.02 -0.01 0.03 -0.04 -0.02 9 1 0.01 0.02 0.00 0.02 0.01 -0.01 0.00 0.02 0.01 10 8 0.02 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.02 11 8 -0.02 -0.04 -0.03 -0.01 -0.03 -0.02 -0.08 0.06 -0.08 12 8 0.00 0.00 0.02 0.00 0.00 0.01 -0.02 0.00 0.06 13 1 -0.09 0.04 0.04 -0.02 0.01 0.01 0.47 -0.24 -0.06 14 8 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.02 0.02 -0.02 15 1 0.03 0.00 0.00 0.02 -0.01 0.01 0.03 0.05 -0.03 16 6 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.04 -0.01 0.04 17 8 -0.01 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.03 -0.01 18 8 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 1 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 22 1 -0.02 0.01 0.02 -0.01 0.01 0.02 0.02 -0.01 -0.02 23 6 -0.02 0.00 0.02 -0.01 0.01 0.03 -0.01 0.04 0.08 24 6 0.03 0.01 0.01 0.03 0.00 0.02 0.03 0.00 -0.02 25 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.03 0.00 -0.04 26 6 -0.01 0.02 -0.01 0.02 0.03 -0.01 -0.05 -0.03 0.01 27 6 -0.03 0.00 -0.02 0.01 0.00 -0.02 -0.03 0.00 0.00 28 1 -0.03 0.02 0.01 -0.02 0.04 0.01 -0.04 0.08 0.04 29 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 -0.04 30 1 -0.01 -0.02 0.02 0.03 0.01 0.00 -0.07 -0.02 0.00 31 1 -0.01 0.01 -0.04 0.03 -0.01 -0.04 0.03 0.02 -0.09 32 1 0.03 0.02 0.02 0.03 0.01 0.02 0.03 -0.01 -0.03 33 8 0.02 -0.01 0.00 0.04 0.00 0.00 0.06 0.04 0.00 34 8 0.03 0.01 0.02 0.02 -0.02 -0.01 0.03 -0.02 -0.03 35 8 0.00 0.00 0.00 -0.04 -0.02 0.00 0.04 0.01 -0.01 36 1 -0.01 -0.03 0.01 -0.01 0.17 0.02 0.01 0.05 0.12 37 8 -0.02 0.02 -0.02 0.00 0.04 -0.03 0.00 -0.06 0.04 38 1 0.63 0.00 0.34 0.47 0.03 0.22 -0.32 -0.07 -0.12 39 6 -0.01 -0.01 0.02 -0.03 -0.03 0.03 -0.03 0.00 0.07 40 8 0.01 -0.03 0.00 0.02 -0.07 0.01 0.02 -0.06 0.00 41 8 -0.01 0.00 -0.01 -0.03 0.02 -0.02 -0.02 0.02 -0.04 42 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 43 1 0.03 0.03 -0.01 0.05 0.05 -0.01 0.05 0.04 -0.02 44 1 -0.03 0.01 -0.01 -0.07 0.02 0.00 -0.06 0.02 0.00 45 1 0.00 0.02 -0.01 0.00 0.04 -0.01 0.01 0.03 -0.01 46 6 0.00 0.02 -0.02 -0.06 -0.01 0.00 0.01 0.01 0.01 47 6 -0.02 -0.01 -0.03 0.00 0.03 0.04 -0.01 0.01 -0.01 48 6 -0.01 -0.02 -0.03 0.01 0.01 0.06 -0.02 0.01 -0.01 49 6 -0.01 -0.03 -0.01 0.01 0.06 0.03 -0.02 -0.01 0.02 50 6 0.01 0.00 -0.01 -0.04 0.02 -0.02 0.01 0.00 0.00 51 1 -0.05 0.06 -0.01 -0.06 0.01 0.02 0.02 0.01 0.01 52 1 -0.01 -0.01 -0.05 0.00 -0.02 0.10 -0.02 0.01 -0.01 53 1 -0.03 -0.06 0.00 0.08 0.05 0.01 -0.03 -0.07 0.04 54 1 -0.01 -0.03 -0.01 -0.07 0.00 -0.01 0.02 0.02 0.00 55 1 -0.04 -0.01 -0.01 0.00 0.05 0.06 -0.01 -0.01 -0.02 56 8 0.01 0.06 -0.06 -0.07 -0.04 -0.01 0.01 0.02 0.02 57 8 -0.05 0.02 0.02 0.07 -0.03 -0.03 -0.01 -0.01 0.00 58 1 -0.09 -0.04 0.05 0.10 0.06 -0.07 -0.02 0.00 0.01 59 8 0.02 0.05 0.05 -0.03 -0.07 -0.03 0.02 0.02 -0.01 60 1 0.38 -0.34 -0.31 -0.40 0.33 0.31 0.08 -0.05 -0.03 61 8 -0.02 -0.03 0.01 0.00 0.07 -0.01 -0.07 -0.02 0.02 62 1 0.04 0.00 0.04 0.38 0.09 0.18 0.55 0.07 0.32 63 6 0.01 -0.02 0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 64 8 -0.03 0.04 0.06 0.01 0.00 0.02 0.00 0.00 0.00 65 8 0.05 -0.05 -0.03 0.04 -0.02 -0.04 0.00 0.00 0.00 66 6 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 67 1 0.04 -0.08 0.02 0.01 -0.03 0.01 0.00 0.00 0.00 68 1 0.00 0.03 -0.07 0.01 -0.01 -0.01 0.01 0.00 0.00 69 1 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 514.4375 515.5496 525.0912 Red. masses -- 2.1054 2.5096 2.0961 Frc consts -- 0.3283 0.3930 0.3405 IR Inten -- 4.1404 94.8270 163.4334 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 0.00 0.01 -0.02 -0.06 0.02 -0.08 2 6 -0.06 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 3 6 0.00 -0.03 0.02 0.01 -0.01 0.00 0.03 0.01 -0.02 4 6 0.01 -0.03 -0.04 0.01 0.00 0.00 0.03 0.03 0.02 5 6 0.04 -0.02 -0.03 0.01 -0.01 0.02 -0.02 -0.01 0.09 6 1 0.06 -0.02 0.07 0.03 0.00 0.06 0.01 0.00 0.04 7 1 0.00 -0.03 -0.03 -0.01 0.01 0.00 0.03 0.05 0.00 8 1 0.04 -0.04 -0.02 0.02 -0.02 0.04 -0.02 -0.05 0.13 9 1 -0.04 0.03 0.01 -0.03 0.00 0.00 -0.02 -0.05 -0.01 10 8 0.01 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.01 0.04 11 8 -0.09 0.03 -0.05 -0.04 -0.02 -0.01 0.03 -0.04 0.04 12 8 -0.01 0.01 0.04 0.00 0.01 0.00 -0.01 0.00 -0.03 13 1 0.43 -0.21 -0.05 0.56 -0.28 -0.14 0.69 -0.36 -0.24 14 8 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 0.02 0.01 15 1 0.02 0.04 -0.02 -0.01 0.02 -0.01 -0.05 0.03 -0.02 16 6 0.03 -0.01 0.04 -0.01 0.00 -0.01 -0.03 0.01 -0.07 17 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.02 -0.02 0.02 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 6 -0.03 0.01 0.02 -0.03 0.00 0.00 0.01 -0.02 -0.05 24 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 25 6 0.03 0.02 -0.01 0.05 0.01 0.04 -0.01 0.00 0.00 26 6 -0.01 0.01 0.03 0.06 0.05 0.03 0.02 0.01 -0.01 27 6 -0.04 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 28 1 -0.06 0.01 0.01 -0.06 0.01 -0.02 0.03 -0.05 -0.02 29 1 0.03 0.03 0.01 0.07 0.01 0.03 0.00 0.01 0.01 30 1 -0.01 0.01 0.03 0.09 0.06 0.02 0.02 0.01 -0.01 31 1 0.02 -0.07 -0.04 0.05 -0.14 0.00 0.02 -0.09 0.04 32 1 -0.06 0.00 -0.02 0.00 0.00 0.01 0.01 0.02 0.00 33 8 0.00 0.01 -0.01 -0.03 -0.04 0.00 -0.04 -0.01 0.00 34 8 -0.02 0.01 0.05 -0.03 0.02 -0.02 0.02 -0.07 -0.03 35 8 0.04 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.00 0.00 36 1 0.04 -0.12 -0.09 -0.02 -0.04 -0.07 -0.01 0.09 0.02 37 8 -0.03 -0.02 0.00 -0.02 0.05 -0.05 0.00 0.03 -0.02 38 1 0.11 -0.06 0.10 0.40 0.02 0.19 0.14 0.05 0.05 39 6 0.01 0.02 0.03 0.01 0.02 0.02 0.03 0.01 -0.04 40 8 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.04 0.00 41 8 0.02 -0.03 0.00 0.02 -0.03 0.01 0.02 0.01 0.02 42 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 43 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.03 0.01 44 1 0.03 0.00 0.00 0.03 0.00 -0.01 0.04 -0.01 0.00 45 1 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.03 0.01 46 6 -0.01 0.01 -0.03 -0.03 -0.09 0.05 0.04 0.05 -0.02 47 6 0.02 -0.01 0.00 -0.02 0.04 0.04 0.02 -0.03 -0.03 48 6 0.02 -0.04 0.02 0.00 0.08 -0.01 -0.02 -0.05 -0.01 49 6 0.02 0.03 -0.01 0.02 -0.05 -0.03 -0.03 0.02 0.03 50 6 -0.02 0.01 0.01 0.02 -0.06 -0.02 -0.01 0.03 0.03 51 1 -0.05 0.02 -0.04 0.04 -0.11 0.07 0.00 0.04 -0.05 52 1 0.00 -0.06 0.01 0.06 0.12 0.04 -0.07 -0.08 -0.05 53 1 0.03 0.13 -0.03 0.04 -0.07 -0.03 -0.06 0.01 0.04 54 1 -0.06 -0.03 0.02 0.07 -0.01 -0.03 -0.03 0.03 0.04 55 1 0.02 0.02 0.04 -0.01 0.00 -0.02 0.02 -0.02 -0.02 56 8 -0.02 -0.02 -0.08 -0.01 -0.02 0.13 0.04 0.02 -0.06 57 8 0.01 0.02 0.01 0.05 -0.04 -0.05 -0.04 0.03 0.04 58 1 0.05 -0.05 0.02 -0.06 0.19 -0.09 0.01 -0.13 0.08 59 8 -0.04 -0.06 0.03 0.04 0.07 -0.07 -0.01 -0.02 0.04 60 1 -0.17 0.10 0.12 0.17 -0.08 -0.19 -0.05 0.01 0.10 61 8 0.10 0.04 -0.03 -0.05 -0.03 0.02 0.00 0.01 0.00 62 1 -0.61 -0.08 -0.37 -0.18 0.01 -0.05 0.29 0.00 0.15 63 6 0.01 0.00 0.02 -0.06 -0.03 -0.04 0.05 0.04 0.01 64 8 -0.01 0.01 0.02 0.03 -0.01 -0.04 -0.01 -0.01 0.00 65 8 0.01 -0.02 -0.01 -0.02 0.06 0.03 -0.01 -0.02 0.00 66 6 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.01 67 1 0.01 -0.02 0.01 -0.01 0.05 -0.02 -0.01 0.00 0.00 68 1 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.01 69 1 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 538.1896 554.7789 561.3361 Red. masses -- 4.9204 4.9574 4.6006 Frc consts -- 0.8397 0.8990 0.8541 IR Inten -- 10.2453 11.8985 6.5852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.11 -0.08 0.01 -0.04 -0.11 -0.01 0.16 2 6 0.08 -0.04 -0.02 0.00 0.00 0.03 0.01 0.08 0.00 3 6 0.05 0.03 -0.01 0.08 0.00 0.00 0.11 0.05 0.01 4 6 0.06 0.07 0.03 0.09 0.02 -0.03 0.09 -0.05 -0.05 5 6 -0.05 0.01 0.10 -0.02 -0.04 0.10 -0.11 -0.06 0.02 6 1 -0.03 0.01 0.00 0.09 0.00 0.01 0.23 0.08 -0.01 7 1 0.09 0.10 -0.03 0.13 0.04 -0.09 0.19 -0.12 -0.14 8 1 -0.06 -0.04 0.13 -0.04 -0.16 0.16 -0.18 -0.24 0.01 9 1 0.12 -0.10 -0.03 -0.01 -0.04 0.02 0.00 0.08 0.00 10 8 -0.04 -0.04 0.05 -0.07 -0.02 0.04 -0.16 0.04 0.02 11 8 0.10 -0.01 -0.04 0.00 -0.07 0.02 -0.02 -0.09 0.00 12 8 -0.02 -0.01 -0.02 -0.04 -0.01 -0.01 -0.03 -0.01 0.00 13 1 0.14 -0.10 -0.12 0.18 -0.13 -0.12 -0.47 0.20 0.04 14 8 -0.01 0.03 -0.02 -0.01 0.06 -0.03 -0.01 0.04 -0.01 15 1 -0.03 0.02 -0.03 -0.04 0.11 -0.09 -0.05 0.13 -0.10 16 6 -0.05 0.02 -0.09 0.00 0.03 -0.06 0.12 0.06 0.04 17 8 0.01 -0.01 0.02 0.03 0.05 0.02 0.07 0.21 0.02 18 8 0.02 -0.01 0.03 0.01 -0.06 0.00 0.00 -0.20 -0.07 19 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.07 0.00 -0.07 20 1 0.00 0.00 0.02 0.00 -0.02 -0.01 0.02 -0.07 -0.05 21 1 -0.01 0.00 0.01 -0.02 -0.02 0.02 -0.06 -0.08 0.03 22 1 -0.01 0.00 0.01 0.04 -0.02 -0.05 0.18 -0.07 -0.22 23 6 -0.04 0.11 0.16 0.08 -0.05 -0.06 -0.05 0.01 0.01 24 6 -0.06 -0.04 0.03 0.04 0.03 0.03 0.00 0.01 -0.01 25 6 -0.09 -0.07 0.00 -0.08 0.01 -0.08 0.04 0.01 0.03 26 6 -0.05 -0.08 -0.11 -0.15 -0.05 -0.06 0.07 -0.01 0.01 27 6 0.04 0.00 -0.06 -0.07 0.01 -0.03 0.01 -0.04 -0.03 28 1 -0.15 0.33 0.00 0.17 -0.15 0.04 -0.07 0.06 -0.02 29 1 -0.17 -0.11 0.00 -0.19 -0.04 -0.08 0.09 0.04 0.04 30 1 -0.08 -0.13 -0.08 -0.19 -0.09 -0.04 0.12 -0.03 0.03 31 1 0.03 0.13 -0.09 -0.10 0.14 -0.04 0.01 -0.07 -0.03 32 1 -0.07 -0.01 0.03 0.02 0.02 0.02 0.00 0.02 -0.01 33 8 0.11 -0.01 0.00 0.04 0.05 0.01 -0.02 -0.01 -0.01 34 8 -0.10 0.10 -0.02 0.07 0.07 0.16 0.00 -0.03 -0.03 35 8 -0.03 0.02 0.06 0.06 0.00 0.00 -0.03 -0.01 -0.01 36 1 -0.04 -0.05 0.03 0.04 0.01 0.11 -0.01 0.04 -0.05 37 8 0.06 0.01 0.02 0.01 -0.05 0.06 -0.02 0.03 -0.03 38 1 0.02 0.09 -0.06 -0.04 -0.03 0.02 0.19 0.06 0.06 39 6 -0.09 0.01 0.23 0.04 -0.04 -0.13 -0.02 0.02 0.04 40 8 0.06 -0.12 -0.02 -0.03 0.00 0.02 0.01 0.02 -0.01 41 8 -0.04 -0.03 -0.09 -0.01 0.09 0.02 0.01 -0.06 0.00 42 6 0.05 0.03 -0.02 -0.06 -0.03 0.01 0.04 0.01 0.00 43 1 0.14 0.10 -0.04 -0.07 -0.04 0.02 0.03 0.01 0.00 44 1 -0.11 0.05 -0.02 -0.03 -0.03 0.01 0.04 0.01 -0.01 45 1 0.05 0.09 -0.03 -0.06 -0.04 0.01 0.04 0.01 0.00 46 6 0.03 -0.01 0.00 -0.04 0.04 -0.01 0.00 -0.01 0.00 47 6 0.01 -0.02 0.00 -0.06 0.03 0.04 0.01 0.00 -0.01 48 6 0.01 -0.02 -0.01 0.11 0.05 0.01 -0.02 -0.01 0.00 49 6 0.01 -0.02 -0.05 0.14 -0.01 0.00 -0.03 0.00 0.01 50 6 0.00 0.02 -0.05 0.08 -0.01 0.02 -0.02 0.00 0.00 51 1 0.04 0.00 0.01 -0.02 0.09 0.05 0.00 -0.02 -0.01 52 1 0.02 -0.01 -0.01 0.24 0.14 0.06 -0.05 -0.02 -0.01 53 1 0.02 0.00 -0.06 0.16 0.04 -0.01 -0.03 -0.01 0.01 54 1 0.07 0.06 -0.07 0.01 -0.14 0.00 -0.01 0.01 0.01 55 1 0.02 -0.02 0.00 -0.12 0.02 0.07 0.02 0.00 -0.01 56 8 0.04 0.02 0.02 -0.12 -0.03 0.00 0.02 0.00 0.00 57 8 -0.01 0.01 0.01 0.00 -0.08 -0.07 0.00 0.01 0.01 58 1 0.01 -0.03 0.02 -0.03 0.14 -0.14 0.00 -0.02 0.02 59 8 -0.01 -0.01 0.01 0.00 0.04 -0.06 0.00 0.00 0.01 60 1 -0.02 0.00 0.01 0.02 0.05 -0.17 0.00 -0.01 0.03 61 8 0.06 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 62 1 -0.41 -0.06 -0.25 -0.23 0.07 -0.10 0.10 -0.01 0.05 63 6 0.01 0.00 0.00 -0.04 -0.02 0.02 0.01 0.00 0.00 64 8 0.00 0.00 -0.01 0.00 0.01 0.05 0.00 0.00 -0.01 65 8 -0.02 0.01 0.03 0.05 -0.01 -0.07 -0.01 0.00 0.01 66 6 -0.01 0.01 -0.01 0.02 -0.04 0.02 0.00 0.01 0.00 67 1 0.00 0.02 -0.01 0.03 -0.07 0.03 -0.01 0.01 -0.01 68 1 -0.01 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 69 1 -0.01 0.01 -0.01 0.02 -0.03 0.01 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 578.3414 588.1524 593.6761 Red. masses -- 4.7671 4.8334 4.3402 Frc consts -- 0.9394 0.9851 0.9013 IR Inten -- 22.8939 41.3011 55.1020 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.13 0.02 -0.04 0.11 0.01 -0.02 0.03 2 6 -0.02 0.07 -0.02 0.04 0.05 -0.03 0.02 0.01 -0.01 3 6 -0.04 0.03 0.00 -0.05 0.05 -0.02 -0.02 0.02 -0.01 4 6 -0.09 -0.04 0.02 -0.12 -0.01 0.05 -0.04 0.00 0.02 5 6 -0.07 0.02 -0.09 -0.10 0.06 -0.10 -0.03 0.02 -0.03 6 1 0.01 0.04 0.07 -0.06 0.05 0.03 -0.03 0.02 0.00 7 1 -0.10 -0.13 0.07 -0.12 -0.11 0.11 -0.04 -0.03 0.04 8 1 -0.07 0.10 -0.17 -0.09 0.19 -0.23 -0.03 0.08 -0.08 9 1 -0.02 0.09 -0.02 0.03 0.07 -0.03 0.01 0.02 -0.01 10 8 -0.01 0.04 -0.05 0.01 0.03 -0.06 0.01 0.00 -0.02 11 8 0.03 -0.05 0.05 0.11 0.01 0.05 0.05 0.02 0.02 12 8 0.01 0.00 -0.02 0.03 0.01 -0.06 0.01 0.00 -0.02 13 1 0.43 -0.21 -0.14 0.39 -0.18 -0.16 0.10 -0.04 -0.05 14 8 0.00 -0.07 0.05 -0.01 -0.10 0.07 -0.01 -0.04 0.03 15 1 0.01 -0.09 0.09 0.01 -0.16 0.14 0.00 -0.06 0.05 16 6 0.08 -0.01 0.09 0.07 -0.02 0.08 0.02 -0.01 0.02 17 8 0.01 0.06 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 18 8 -0.01 -0.04 -0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 21 1 -0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 22 1 0.05 -0.02 -0.05 0.02 -0.01 -0.02 0.00 0.00 0.00 23 6 0.17 -0.02 -0.02 -0.03 0.03 0.01 -0.07 0.02 -0.01 24 6 -0.01 -0.04 0.05 -0.05 -0.01 -0.01 -0.05 0.01 -0.01 25 6 -0.06 -0.06 -0.01 -0.04 -0.04 0.00 0.01 0.01 -0.02 26 6 -0.05 -0.02 -0.06 0.01 -0.05 -0.06 0.02 -0.03 -0.01 27 6 0.08 0.06 0.01 0.05 -0.02 0.01 0.00 -0.03 0.00 28 1 0.25 -0.10 0.07 -0.06 0.10 -0.04 -0.10 0.07 -0.05 29 1 -0.11 -0.12 -0.04 -0.05 -0.03 0.02 0.04 0.05 0.01 30 1 -0.11 -0.02 -0.06 -0.02 -0.07 -0.05 0.02 -0.04 0.00 31 1 0.08 0.15 -0.02 0.01 -0.03 0.07 -0.03 -0.08 0.06 32 1 -0.02 -0.04 0.04 -0.04 0.02 -0.01 -0.10 0.00 -0.03 33 8 0.09 0.02 0.04 -0.03 -0.01 -0.01 -0.05 0.01 -0.03 34 8 -0.07 0.08 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 0.12 35 8 -0.02 0.02 0.03 -0.02 0.00 0.03 -0.01 -0.02 -0.01 36 1 -0.04 -0.05 0.03 0.01 0.15 0.03 0.06 0.40 0.07 37 8 0.03 0.02 0.00 0.01 0.03 0.00 -0.01 0.00 0.00 38 1 0.25 0.04 0.10 0.07 0.09 -0.03 -0.05 0.03 -0.04 39 6 0.04 -0.08 -0.11 -0.02 0.03 0.07 -0.02 0.04 0.05 40 8 -0.03 -0.08 0.03 0.01 0.00 -0.01 0.02 0.04 -0.01 41 8 -0.01 0.17 0.00 0.00 -0.04 -0.01 -0.01 -0.08 0.01 42 6 -0.11 -0.04 0.01 0.03 0.01 -0.01 0.07 0.02 -0.01 43 1 -0.07 -0.01 0.01 0.03 0.01 0.00 0.04 0.01 -0.01 44 1 -0.13 -0.03 0.02 0.02 0.01 -0.01 0.07 0.02 -0.01 45 1 -0.11 -0.03 0.01 0.03 0.01 -0.01 0.06 0.02 0.00 46 6 0.01 -0.08 0.00 0.02 0.16 0.00 -0.02 -0.08 -0.01 47 6 0.04 -0.02 0.01 -0.05 0.02 -0.01 0.01 -0.10 0.01 48 6 -0.03 -0.04 -0.01 0.06 0.06 0.01 0.18 -0.05 -0.03 49 6 -0.04 -0.01 -0.09 0.08 0.00 0.13 0.18 0.03 -0.08 50 6 -0.02 -0.02 -0.07 0.02 0.07 0.06 0.07 -0.09 0.04 51 1 0.00 -0.06 0.01 0.08 0.11 -0.01 -0.11 -0.06 -0.04 52 1 -0.05 -0.06 -0.01 0.12 0.11 0.01 0.26 0.03 -0.07 53 1 -0.01 -0.05 -0.10 0.05 0.06 0.14 0.22 0.06 -0.09 54 1 0.02 0.07 -0.04 0.05 -0.03 -0.03 0.03 -0.12 0.06 55 1 0.07 -0.01 -0.01 -0.11 0.00 0.01 -0.03 -0.10 0.04 56 8 0.08 0.04 0.04 -0.11 -0.05 -0.05 0.07 0.09 0.00 57 8 -0.01 0.03 0.03 -0.01 -0.05 -0.05 -0.16 -0.05 0.00 58 1 0.02 -0.06 0.06 -0.04 0.08 -0.09 -0.03 -0.14 -0.01 59 8 -0.02 -0.03 0.03 0.03 0.06 -0.06 -0.05 -0.02 0.01 60 1 -0.03 -0.02 0.05 0.05 0.04 -0.08 -0.07 0.07 -0.15 61 8 0.04 0.05 -0.01 -0.02 -0.11 0.01 -0.07 0.16 -0.02 62 1 -0.06 0.07 -0.07 -0.19 -0.19 -0.07 0.30 0.35 0.14 63 6 -0.03 -0.05 -0.02 0.08 0.13 0.03 -0.05 -0.08 -0.01 64 8 0.00 0.01 -0.02 -0.01 -0.03 0.03 0.00 0.02 -0.01 65 8 0.00 0.02 0.07 -0.01 -0.03 -0.10 0.02 0.02 0.05 66 6 -0.02 0.04 -0.04 0.02 -0.06 0.07 -0.01 0.03 -0.03 67 1 -0.01 0.03 -0.03 0.01 -0.04 0.06 0.00 0.01 -0.03 68 1 -0.01 0.03 -0.03 0.02 -0.06 0.06 -0.01 0.03 -0.04 69 1 -0.01 0.03 -0.04 0.02 -0.06 0.07 -0.01 0.03 -0.03 67 68 69 A A A Frequencies -- 628.4314 637.1913 646.5854 Red. masses -- 4.7255 6.4985 7.0500 Frc consts -- 1.0995 1.5546 1.7366 IR Inten -- 33.5640 15.4737 17.5542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.01 -0.17 -0.05 0.00 0.00 0.00 2 6 0.10 0.02 -0.01 0.00 0.11 0.04 0.00 0.00 0.00 3 6 0.02 0.09 -0.01 -0.04 0.10 0.05 0.00 0.00 0.00 4 6 -0.03 0.03 0.05 -0.13 -0.09 -0.11 0.00 0.00 0.00 5 6 -0.11 0.04 -0.02 -0.05 -0.16 0.09 0.00 0.00 0.00 6 1 -0.03 0.08 0.02 0.08 0.13 0.11 0.00 0.00 0.00 7 1 0.02 -0.04 0.04 -0.09 -0.15 -0.12 -0.01 0.00 0.00 8 1 -0.11 0.13 -0.11 0.05 -0.12 0.35 0.01 0.00 0.00 9 1 0.10 0.01 -0.01 0.02 0.12 0.05 -0.01 0.00 0.00 10 8 0.00 -0.02 -0.04 0.05 0.04 0.04 0.00 0.00 0.00 11 8 0.10 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 -0.06 -0.01 -0.02 0.03 0.00 0.00 0.00 13 1 0.25 -0.14 -0.20 -0.20 0.06 -0.02 0.02 -0.01 0.00 14 8 -0.02 -0.05 0.04 0.03 0.11 -0.05 0.00 0.00 0.00 15 1 -0.01 -0.08 0.07 0.03 0.11 -0.06 0.00 0.00 0.00 16 6 0.06 -0.05 0.01 0.16 -0.15 -0.11 0.00 0.00 0.00 17 8 -0.03 0.00 0.00 -0.10 0.05 0.03 0.00 0.00 0.00 18 8 0.06 0.03 -0.04 0.28 0.13 -0.14 0.00 0.00 0.00 19 6 -0.06 0.00 0.05 -0.23 -0.03 0.19 0.00 0.00 0.00 20 1 -0.06 -0.01 0.05 -0.24 -0.07 0.18 0.00 0.00 0.00 21 1 -0.06 -0.01 0.05 -0.25 -0.06 0.21 0.00 0.00 0.00 22 1 -0.04 -0.01 0.03 -0.11 -0.08 0.06 0.00 0.00 0.00 23 6 -0.10 -0.03 -0.02 0.03 0.02 0.00 0.00 0.00 -0.01 24 6 0.11 0.07 0.02 -0.02 -0.02 0.00 -0.02 0.00 0.01 25 6 -0.04 0.09 -0.04 0.02 -0.03 0.01 0.00 0.00 0.00 26 6 -0.09 0.00 -0.02 0.02 0.00 0.01 0.00 -0.01 0.00 27 6 -0.11 -0.05 -0.04 0.03 0.02 0.00 0.00 0.00 0.00 28 1 -0.13 0.02 -0.06 0.05 0.01 0.01 0.00 0.00 -0.01 29 1 -0.11 0.05 -0.05 0.04 -0.02 0.01 0.01 0.00 -0.01 30 1 -0.05 -0.05 0.01 0.02 0.01 0.01 0.00 -0.01 0.00 31 1 -0.18 -0.05 0.05 0.04 0.02 -0.02 0.00 -0.01 0.01 32 1 0.16 0.10 0.04 -0.03 -0.03 -0.01 -0.02 0.01 0.01 33 8 -0.04 -0.01 -0.02 0.01 0.00 0.01 0.00 0.01 0.00 34 8 0.18 0.02 0.10 -0.04 0.00 -0.03 0.01 -0.02 0.02 35 8 0.03 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 36 1 -0.07 -0.45 0.02 0.02 0.11 -0.01 0.01 0.00 0.00 37 8 -0.01 -0.03 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 -0.12 -0.04 -0.01 0.06 0.00 0.03 0.00 0.00 0.00 39 6 -0.03 0.05 0.04 0.00 -0.01 -0.02 -0.01 0.00 -0.01 40 8 0.01 0.05 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 41 8 -0.01 -0.07 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 42 6 0.07 0.02 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 43 1 0.03 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 44 1 0.08 0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 45 1 0.06 0.01 0.00 0.00 0.01 0.00 0.02 0.01 0.00 46 6 -0.01 -0.04 -0.02 0.00 0.01 0.00 0.13 0.00 -0.15 47 6 0.00 0.06 0.01 0.00 -0.01 0.00 -0.07 0.04 0.12 48 6 -0.13 -0.01 0.01 0.02 0.00 0.00 -0.03 0.12 0.11 49 6 -0.13 -0.03 -0.08 0.02 0.01 0.02 0.01 -0.01 0.01 50 6 0.02 -0.01 -0.04 -0.01 0.00 0.01 -0.06 -0.05 -0.05 51 1 0.01 0.03 0.07 0.00 -0.01 -0.02 0.17 -0.11 -0.23 52 1 -0.17 -0.07 0.05 0.03 0.01 -0.01 0.04 0.15 0.20 53 1 -0.15 -0.08 -0.07 0.03 0.02 0.02 0.13 -0.03 -0.02 54 1 -0.10 -0.01 0.06 0.02 0.01 -0.02 -0.11 -0.09 -0.04 55 1 0.05 0.08 0.00 -0.01 -0.02 0.00 -0.09 0.03 0.11 56 8 -0.02 -0.03 0.02 0.01 0.01 0.00 -0.08 -0.01 -0.01 57 8 0.11 0.05 0.02 -0.02 -0.01 0.00 -0.01 -0.06 -0.04 58 1 0.05 0.06 0.03 -0.01 -0.01 -0.01 0.04 0.18 -0.14 59 8 0.01 -0.03 0.03 0.00 0.01 -0.01 0.01 0.03 -0.08 60 1 0.00 -0.06 0.13 0.00 0.01 -0.03 -0.05 0.11 -0.04 61 8 0.02 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 62 1 0.07 0.05 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.02 63 6 -0.07 -0.09 -0.01 0.02 0.02 0.00 0.36 -0.03 0.05 64 8 0.00 0.02 0.00 0.00 -0.01 0.00 -0.12 0.04 -0.04 65 8 0.03 0.01 0.03 -0.01 0.00 0.00 0.04 -0.21 0.29 66 6 -0.01 0.02 -0.03 0.00 0.00 0.00 -0.09 0.18 -0.21 67 1 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.04 -0.15 68 1 0.00 0.03 -0.05 0.00 -0.01 0.01 -0.08 0.20 -0.24 69 1 0.00 0.02 -0.04 0.00 0.00 0.01 -0.08 0.17 -0.24 70 71 72 A A A Frequencies -- 662.1333 680.7063 690.8687 Red. masses -- 7.3006 5.0178 4.0842 Frc consts -- 1.8858 1.3699 1.1485 IR Inten -- 28.8452 27.6792 3.0908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.01 0.05 0.00 0.00 0.00 2 6 0.03 0.00 0.00 0.02 -0.02 -0.07 0.00 0.00 0.00 3 6 0.05 0.04 0.01 0.15 0.09 0.00 -0.01 0.00 0.00 4 6 0.06 0.04 0.04 0.22 0.14 0.13 -0.02 -0.01 -0.01 5 6 -0.03 0.04 -0.01 -0.07 0.14 -0.04 0.00 -0.01 0.00 6 1 0.01 0.03 0.00 0.11 0.09 0.02 -0.01 0.00 0.00 7 1 0.10 0.03 0.00 0.34 0.14 0.01 -0.02 -0.01 0.00 8 1 -0.05 0.06 -0.11 -0.17 0.16 -0.41 0.01 -0.01 0.02 9 1 0.04 -0.02 0.00 0.00 -0.09 -0.08 0.01 0.00 0.01 10 8 -0.02 -0.04 -0.01 -0.07 -0.08 -0.03 0.01 0.00 0.00 11 8 0.01 0.04 -0.04 -0.10 -0.09 -0.06 0.01 0.00 0.00 12 8 -0.02 -0.02 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 13 1 -0.18 0.06 -0.05 -0.06 0.00 -0.14 0.04 -0.02 0.00 14 8 -0.01 -0.02 0.01 -0.04 -0.08 0.03 0.00 0.00 0.00 15 1 -0.01 -0.02 0.01 -0.05 -0.05 0.01 0.00 0.00 0.00 16 6 0.02 -0.02 -0.01 0.06 -0.07 -0.02 0.00 0.00 0.00 17 8 -0.02 -0.02 0.00 -0.05 -0.08 -0.02 0.00 0.01 0.00 18 8 0.03 0.02 -0.02 0.08 0.02 -0.05 -0.01 0.00 0.00 19 6 -0.04 0.00 0.03 -0.09 0.00 0.07 0.01 0.00 -0.01 20 1 -0.03 0.00 0.03 -0.06 0.02 0.06 0.01 0.00 0.00 21 1 -0.01 0.01 0.01 -0.03 0.02 0.03 0.00 0.00 0.00 22 1 -0.03 0.00 0.04 -0.11 0.01 0.11 0.01 0.00 -0.01 23 6 -0.04 -0.15 0.14 0.02 0.05 0.00 0.00 0.01 -0.01 24 6 -0.03 0.12 -0.02 0.01 -0.07 -0.02 0.06 0.00 -0.03 25 6 0.00 0.15 -0.03 0.04 0.00 0.01 0.00 -0.02 0.00 26 6 0.03 -0.02 -0.02 -0.03 0.15 0.13 -0.03 -0.01 -0.02 27 6 -0.09 -0.14 0.02 -0.02 0.11 0.02 -0.01 0.01 -0.01 28 1 -0.12 -0.13 0.09 0.02 -0.04 0.04 0.02 0.01 0.00 29 1 0.03 0.25 0.05 0.02 -0.03 -0.01 -0.05 -0.05 0.01 30 1 0.12 -0.03 -0.01 -0.05 0.22 0.10 -0.03 -0.02 -0.01 31 1 -0.09 -0.13 0.02 0.07 0.07 -0.09 -0.02 0.04 0.00 32 1 -0.04 0.10 -0.02 -0.01 -0.13 -0.03 0.13 0.00 0.00 33 8 -0.01 -0.03 -0.03 0.02 -0.02 0.01 0.00 -0.01 0.01 34 8 -0.02 -0.03 -0.02 -0.07 0.00 -0.05 0.04 0.04 -0.07 35 8 0.01 -0.04 -0.03 0.03 0.01 -0.01 0.00 0.00 0.03 36 1 0.03 0.11 0.01 0.02 -0.06 -0.02 0.09 0.46 0.03 37 8 -0.01 0.05 -0.03 -0.01 -0.04 0.01 0.00 -0.01 0.01 38 1 -0.05 0.09 -0.09 -0.10 -0.24 0.13 0.00 0.00 0.00 39 6 0.21 -0.03 0.26 -0.01 -0.02 -0.08 -0.01 0.00 -0.01 40 8 -0.07 -0.03 -0.08 0.01 -0.03 0.02 0.00 0.00 0.00 41 8 0.30 0.20 -0.06 -0.04 -0.01 0.02 -0.02 -0.01 0.00 42 6 -0.29 -0.10 0.01 0.01 0.00 0.00 0.02 0.01 0.00 43 1 -0.28 -0.11 0.03 0.03 0.02 0.00 0.01 0.01 0.00 44 1 -0.15 -0.10 0.02 -0.03 0.01 0.00 0.01 0.01 0.00 45 1 -0.27 -0.12 0.01 0.01 0.02 0.00 0.02 0.01 0.00 46 6 -0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.05 -0.03 0.04 47 6 0.00 -0.01 -0.01 0.01 -0.03 0.00 -0.01 -0.01 -0.08 48 6 0.02 0.01 0.01 0.04 0.01 0.01 -0.03 0.04 0.04 49 6 0.02 0.02 0.04 0.04 0.03 0.05 0.00 0.11 0.25 50 6 -0.01 -0.01 0.03 -0.03 0.00 0.02 0.06 0.07 0.08 51 1 -0.05 -0.04 -0.03 -0.04 -0.04 -0.04 -0.16 0.13 0.13 52 1 0.01 0.01 0.00 0.04 0.02 -0.01 -0.16 -0.04 -0.01 53 1 0.02 0.05 0.04 0.05 0.06 0.05 -0.04 0.23 0.24 54 1 0.02 -0.01 0.01 0.03 0.00 -0.02 0.16 0.08 -0.01 55 1 -0.01 -0.02 -0.01 -0.01 -0.04 0.00 -0.07 -0.05 -0.10 56 8 0.01 0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.08 57 8 -0.03 -0.01 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 58 1 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.08 -0.08 0.03 59 8 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 0.01 -0.01 60 1 0.00 0.01 -0.03 -0.01 0.03 -0.05 0.04 -0.03 -0.01 61 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.06 -0.01 62 1 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 -0.23 -0.34 -0.09 63 6 0.01 -0.02 0.00 0.02 0.02 0.00 -0.14 -0.24 -0.03 64 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.06 0.00 -0.09 65 8 0.01 -0.01 0.02 -0.01 0.00 0.00 0.09 0.00 0.09 66 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.04 0.10 -0.09 67 1 -0.01 0.02 -0.02 -0.01 0.01 0.00 -0.05 0.12 -0.09 68 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.07 -0.04 69 1 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.04 0.09 -0.06 73 74 75 A A A Frequencies -- 717.0022 735.6812 761.7822 Red. masses -- 2.3193 1.6848 5.5818 Frc consts -- 0.7025 0.5373 1.9085 IR Inten -- 36.1258 87.6036 13.0120 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 -0.01 -0.02 -0.01 -0.06 0.04 -0.30 2 6 -0.08 0.01 0.01 0.06 -0.01 -0.01 0.01 -0.01 0.07 3 6 0.03 0.00 -0.01 -0.01 0.01 0.01 0.04 0.07 0.01 4 6 0.08 0.03 0.03 -0.04 -0.01 -0.01 0.01 0.00 0.00 5 6 0.03 0.04 -0.02 -0.03 -0.02 0.01 -0.04 0.02 -0.01 6 1 0.05 0.00 -0.01 -0.03 0.01 0.01 0.04 0.07 0.00 7 1 0.09 0.07 0.02 -0.03 -0.04 -0.01 0.07 -0.08 -0.02 8 1 -0.01 0.03 -0.14 0.00 -0.01 0.08 0.12 -0.10 0.64 9 1 -0.13 -0.01 0.01 0.10 0.00 -0.01 0.03 -0.06 0.07 10 8 -0.04 -0.02 0.00 0.03 0.00 0.00 0.01 -0.06 0.04 11 8 -0.06 0.06 0.02 0.03 -0.04 -0.02 -0.01 0.02 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 13 1 -0.05 0.03 0.00 0.04 -0.02 -0.02 -0.03 -0.01 -0.13 14 8 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.03 0.02 15 1 -0.02 0.00 -0.01 0.01 0.00 0.01 0.01 -0.02 0.03 16 6 0.03 -0.02 -0.01 -0.02 0.01 0.01 0.18 -0.08 0.39 17 8 -0.02 -0.04 -0.01 0.01 0.02 0.01 -0.04 0.01 -0.06 18 8 0.04 0.00 -0.02 -0.02 0.00 0.01 -0.10 0.04 -0.08 19 6 -0.04 0.00 0.03 0.02 0.00 -0.02 0.04 0.01 -0.04 20 1 -0.03 0.01 0.03 0.02 -0.01 -0.02 0.05 0.03 -0.04 21 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.07 0.04 -0.08 22 1 -0.06 0.01 0.05 0.03 0.00 -0.03 -0.01 0.03 0.02 23 6 -0.01 -0.03 0.03 0.00 0.02 -0.03 -0.01 -0.03 0.04 24 6 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.03 0.02 0.04 25 6 0.00 -0.05 -0.01 0.01 0.04 -0.02 0.01 0.03 0.00 26 6 0.04 -0.12 -0.09 -0.04 0.09 0.07 0.00 -0.02 -0.02 27 6 0.00 -0.07 0.03 -0.02 0.06 -0.02 -0.05 -0.04 -0.01 28 1 0.02 -0.09 0.08 -0.02 0.04 -0.04 0.03 -0.07 0.08 29 1 0.04 -0.03 0.00 -0.01 0.03 -0.02 0.00 0.02 0.00 30 1 0.01 -0.14 -0.09 -0.04 0.10 0.07 0.04 -0.04 0.00 31 1 0.00 -0.06 0.03 -0.01 0.04 -0.02 -0.05 -0.03 -0.02 32 1 -0.02 0.06 0.03 0.02 -0.06 -0.01 0.05 0.02 0.05 33 8 0.03 0.05 0.00 -0.01 -0.03 0.00 0.06 0.00 0.02 34 8 0.03 0.01 0.03 0.01 0.01 0.01 0.00 0.02 -0.03 35 8 -0.02 -0.02 0.01 0.03 -0.03 -0.02 0.01 -0.01 -0.01 36 1 0.13 0.81 0.06 0.18 0.87 0.12 0.01 -0.02 -0.03 37 8 0.00 0.04 -0.02 -0.02 -0.04 0.03 0.00 0.01 -0.01 38 1 0.09 0.19 -0.10 -0.11 -0.16 0.08 0.01 0.03 -0.02 39 6 -0.01 0.00 -0.06 0.01 0.00 0.03 -0.01 -0.01 -0.05 40 8 -0.01 0.04 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 41 8 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 42 6 0.03 0.01 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 43 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 44 1 0.07 0.01 0.00 -0.04 0.00 0.00 0.05 0.01 0.00 45 1 0.03 -0.01 0.01 -0.02 0.01 0.00 0.03 0.00 0.00 46 6 0.02 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.05 -0.04 47 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.05 -0.05 0.03 48 6 -0.05 -0.01 -0.01 -0.04 0.00 -0.01 -0.02 0.05 0.06 49 6 -0.03 -0.03 -0.05 -0.02 -0.02 -0.04 0.00 0.03 0.06 50 6 0.00 0.00 -0.03 -0.02 -0.02 -0.02 -0.05 -0.03 -0.04 51 1 0.06 0.03 0.03 0.03 -0.04 -0.03 -0.02 -0.10 -0.09 52 1 -0.05 -0.02 0.01 -0.05 -0.01 0.00 -0.08 0.02 0.02 53 1 -0.01 -0.07 -0.06 0.02 -0.04 -0.05 0.08 0.03 0.03 54 1 -0.02 0.01 -0.01 -0.04 -0.02 0.00 -0.03 -0.05 -0.07 55 1 0.01 0.02 -0.02 0.01 0.00 -0.02 0.06 -0.07 0.00 56 8 -0.01 -0.01 0.02 0.01 0.00 0.02 0.06 0.00 -0.01 57 8 0.04 0.02 0.01 0.02 0.01 0.01 -0.05 -0.02 0.00 58 1 0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 59 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 60 1 0.02 -0.04 0.06 0.01 -0.03 0.04 0.00 0.03 -0.05 61 8 0.02 -0.03 0.02 0.02 -0.02 0.01 0.00 0.00 0.00 62 1 -0.08 -0.01 -0.03 -0.13 -0.02 -0.06 -0.05 -0.07 -0.02 63 6 -0.01 0.00 0.00 0.02 0.03 0.00 0.00 0.04 -0.01 64 8 0.00 0.01 0.01 -0.01 0.00 0.01 -0.02 0.01 0.03 65 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.02 66 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.03 0.03 67 1 0.01 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.04 0.04 68 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 69 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.01 76 77 78 A A A Frequencies -- 764.3213 784.7935 800.4644 Red. masses -- 5.8207 5.9684 6.1496 Frc consts -- 2.0035 2.1658 2.3216 IR Inten -- 1.6797 2.3868 2.4418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.13 0.01 -0.08 -0.01 0.08 -0.10 0.02 2 6 -0.04 0.00 0.00 0.10 -0.01 0.00 -0.01 0.03 0.30 3 6 0.02 0.00 0.00 0.01 0.10 0.03 0.03 0.28 0.08 4 6 0.04 0.01 0.01 -0.05 -0.01 -0.01 -0.02 -0.02 -0.02 5 6 0.00 0.03 -0.01 -0.06 -0.04 0.01 0.02 -0.05 -0.03 6 1 0.04 0.00 0.00 -0.02 0.10 0.04 0.09 0.30 0.06 7 1 0.05 0.00 0.00 0.02 -0.09 -0.05 0.06 -0.12 -0.06 8 1 0.05 -0.06 0.25 -0.02 0.02 0.07 0.07 0.04 0.01 9 1 -0.07 -0.04 -0.01 0.19 -0.03 0.01 0.06 0.00 0.32 10 8 -0.02 0.00 0.04 0.07 -0.06 -0.03 0.05 -0.20 -0.09 11 8 -0.03 -0.02 0.03 0.02 0.01 -0.11 -0.08 0.05 -0.01 12 8 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.03 -0.02 -0.14 13 1 -0.06 0.03 0.02 0.00 -0.03 -0.13 -0.10 -0.04 -0.42 14 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.03 15 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.03 0.00 16 6 0.11 -0.05 0.19 -0.06 0.02 -0.02 -0.11 0.04 -0.06 17 8 -0.03 -0.02 -0.04 0.01 0.04 0.02 0.02 0.04 0.03 18 8 -0.02 0.01 -0.05 -0.04 0.01 0.04 -0.06 0.02 0.07 19 6 0.00 0.00 0.00 0.05 0.01 -0.04 0.06 0.01 -0.05 20 1 0.01 0.02 0.00 0.03 -0.01 -0.03 0.04 -0.01 -0.04 21 1 0.03 0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 22 1 -0.03 0.02 0.04 0.06 -0.01 -0.07 0.07 0.00 -0.07 23 6 0.02 0.08 -0.08 -0.04 -0.10 0.19 -0.02 0.09 -0.03 24 6 -0.07 -0.06 -0.09 -0.06 0.02 0.10 0.07 -0.05 -0.10 25 6 0.01 -0.08 0.01 -0.02 0.11 -0.03 0.08 -0.14 0.07 26 6 0.02 0.02 0.03 0.01 0.04 0.03 0.03 -0.05 -0.02 27 6 0.08 0.09 -0.02 -0.08 -0.10 0.08 -0.07 0.04 -0.08 28 1 -0.02 0.17 -0.15 0.02 -0.31 0.33 -0.01 0.10 -0.03 29 1 0.05 -0.05 0.03 -0.01 0.11 -0.03 0.12 -0.12 0.07 30 1 -0.03 0.04 0.02 0.04 0.07 0.01 0.06 -0.08 -0.01 31 1 0.10 0.06 -0.03 -0.03 -0.14 0.02 -0.05 0.02 -0.10 32 1 -0.13 -0.06 -0.12 -0.08 -0.05 0.10 0.03 -0.04 -0.13 33 8 -0.10 0.01 -0.03 0.16 -0.02 0.04 -0.03 0.09 -0.01 34 8 -0.01 -0.04 0.06 -0.10 -0.02 -0.06 0.01 0.02 0.01 35 8 -0.02 0.03 0.03 0.03 -0.03 -0.05 -0.04 0.04 0.06 36 1 -0.03 0.00 0.02 0.02 0.03 0.04 -0.02 -0.02 -0.12 37 8 0.00 -0.02 0.01 -0.01 0.03 -0.02 0.01 0.00 -0.01 38 1 0.01 -0.04 0.03 -0.05 -0.02 -0.01 0.08 0.06 -0.03 39 6 0.03 0.01 0.09 -0.02 -0.04 -0.16 0.03 0.00 -0.01 40 8 0.02 -0.06 -0.01 -0.03 0.09 0.01 0.02 -0.04 0.01 41 8 0.06 0.01 -0.01 -0.07 -0.01 0.03 0.04 0.00 0.02 42 6 -0.06 -0.02 0.00 0.08 0.03 0.00 -0.05 -0.02 0.00 43 1 -0.01 0.02 -0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 44 1 -0.11 -0.02 0.01 0.16 0.02 0.00 -0.08 -0.01 0.01 45 1 -0.06 0.00 -0.01 0.07 -0.01 0.01 -0.04 0.00 0.00 46 6 0.01 0.11 0.11 -0.07 0.03 0.15 0.00 -0.03 -0.01 47 6 -0.12 0.12 -0.08 -0.06 0.06 -0.08 -0.03 0.02 -0.02 48 6 0.05 -0.12 -0.14 0.11 -0.10 -0.12 -0.03 0.01 0.01 49 6 0.01 -0.07 -0.13 0.05 -0.03 -0.05 0.00 0.00 0.00 50 6 0.11 0.08 0.09 -0.04 0.10 0.04 0.04 -0.05 0.03 51 1 0.02 0.22 0.22 -0.08 0.06 0.16 -0.01 -0.07 -0.06 52 1 0.19 -0.05 -0.04 0.22 -0.03 -0.08 -0.02 0.00 0.03 53 1 -0.19 -0.07 -0.08 -0.07 -0.04 -0.02 -0.01 0.03 0.00 54 1 0.08 0.12 0.15 0.04 0.18 0.03 0.06 -0.05 0.02 55 1 -0.15 0.16 -0.01 -0.11 0.09 -0.03 -0.03 0.01 -0.04 56 8 -0.15 0.00 0.02 -0.08 0.03 0.03 -0.01 -0.01 -0.01 57 8 0.12 0.04 0.00 0.05 0.02 0.00 0.01 0.00 0.00 58 1 0.00 0.00 0.06 -0.03 -0.04 0.05 -0.01 -0.02 0.02 59 8 -0.01 -0.03 0.08 -0.01 -0.02 0.06 0.00 -0.01 0.01 60 1 0.01 -0.07 0.10 0.00 -0.03 0.02 0.01 -0.02 0.03 61 8 0.00 0.01 0.01 0.00 -0.02 0.01 -0.01 0.03 -0.01 62 1 0.12 0.17 0.05 0.03 0.05 0.01 0.01 0.03 0.00 63 6 0.00 -0.08 0.02 0.06 0.01 0.03 0.02 0.03 0.00 64 8 0.04 -0.03 -0.07 0.04 -0.05 -0.08 -0.01 0.00 0.01 65 8 0.06 -0.04 0.05 0.02 -0.05 0.03 -0.01 0.00 0.00 66 6 -0.03 0.07 -0.07 -0.02 0.05 -0.06 0.00 -0.01 0.01 67 1 -0.05 0.11 -0.09 -0.06 0.14 -0.08 0.01 -0.02 0.01 68 1 -0.02 0.03 -0.01 -0.02 0.01 0.03 0.00 -0.01 0.00 69 1 -0.03 0.07 -0.03 -0.03 0.05 -0.01 0.00 -0.01 0.00 79 80 81 A A A Frequencies -- 809.0375 813.5443 832.8598 Red. masses -- 5.4897 5.3144 4.2054 Frc consts -- 2.1171 2.0724 1.7187 IR Inten -- 38.4809 4.3756 27.0940 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.01 -0.07 -0.03 -0.01 0.03 0.01 2 6 -0.06 0.02 0.18 0.06 -0.01 -0.15 0.02 -0.01 0.03 3 6 0.00 0.06 0.02 0.01 0.07 0.02 -0.01 -0.07 -0.01 4 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 5 6 0.05 0.00 -0.02 -0.06 -0.03 0.02 0.00 0.02 0.00 6 1 0.05 0.07 -0.02 -0.01 0.06 0.08 -0.03 -0.08 -0.06 7 1 -0.01 0.01 0.01 0.07 -0.07 -0.06 -0.04 0.03 0.03 8 1 0.05 0.01 -0.03 -0.04 0.01 0.04 0.00 -0.01 0.01 9 1 -0.08 0.04 0.19 0.11 -0.09 -0.17 0.03 0.05 0.04 10 8 -0.03 -0.05 -0.03 0.07 -0.03 0.00 -0.02 0.05 0.01 11 8 -0.04 0.01 0.08 0.00 -0.02 -0.10 0.02 0.00 0.01 12 8 -0.02 0.00 -0.07 0.01 -0.01 0.05 0.00 0.01 -0.02 13 1 -0.02 -0.01 -0.13 -0.04 0.00 0.00 0.04 0.00 0.05 14 8 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 15 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 16 6 -0.01 0.01 -0.02 -0.03 0.00 0.01 0.02 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.04 0.02 0.00 -0.01 -0.01 18 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.02 -0.01 -0.01 19 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.02 0.00 0.01 20 1 0.00 0.01 0.00 0.02 -0.01 -0.02 -0.01 0.00 0.01 21 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 22 1 -0.01 0.00 0.01 0.05 -0.01 -0.05 -0.02 0.00 0.02 23 6 0.10 0.02 -0.12 -0.12 0.02 0.10 -0.03 0.02 0.00 24 6 -0.15 0.06 0.19 -0.08 -0.05 -0.04 0.17 -0.03 -0.10 25 6 0.00 0.13 -0.02 0.01 -0.15 0.00 0.04 -0.04 0.02 26 6 0.02 0.01 0.02 0.03 0.02 0.02 -0.02 -0.02 -0.02 27 6 0.02 0.02 -0.11 0.01 0.04 0.14 -0.07 -0.02 -0.04 28 1 0.14 0.20 -0.18 -0.20 -0.19 0.15 -0.02 0.02 0.01 29 1 0.07 0.14 -0.05 0.03 -0.15 -0.01 -0.01 -0.06 0.04 30 1 0.09 -0.06 0.07 -0.13 0.12 -0.05 0.03 -0.05 0.00 31 1 -0.01 0.06 -0.09 0.09 -0.08 0.08 -0.10 0.00 0.00 32 1 -0.17 0.10 0.19 -0.18 -0.02 -0.11 0.18 -0.07 -0.10 33 8 0.03 -0.10 0.01 -0.04 0.09 -0.05 -0.01 0.06 0.00 34 8 -0.01 -0.08 0.01 0.00 -0.07 0.08 0.04 0.05 -0.02 35 8 0.06 -0.06 -0.11 -0.02 0.03 0.03 -0.04 0.03 0.06 36 1 0.04 -0.03 0.01 -0.02 -0.04 -0.02 0.00 0.13 -0.02 37 8 -0.02 -0.03 0.02 0.01 0.02 -0.02 0.01 0.00 0.00 38 1 0.01 -0.04 0.04 -0.03 -0.02 -0.01 0.00 0.03 -0.02 39 6 -0.04 0.03 0.09 0.06 -0.02 -0.09 0.01 0.00 -0.01 40 8 0.01 -0.03 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 41 8 -0.03 -0.01 -0.03 0.05 0.01 0.04 0.01 0.00 0.01 42 6 0.01 0.00 0.00 -0.04 -0.01 0.01 -0.01 -0.01 0.00 43 1 0.04 0.03 -0.02 -0.05 -0.02 0.01 -0.01 0.00 0.00 44 1 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 45 1 0.01 0.03 -0.01 -0.04 -0.02 0.01 -0.01 0.00 0.00 46 6 0.04 0.13 -0.01 0.12 0.15 -0.11 -0.14 -0.07 0.03 47 6 0.11 -0.08 0.11 0.10 -0.09 0.16 0.13 -0.09 0.15 48 6 0.07 -0.03 -0.03 -0.01 0.00 0.01 0.13 -0.14 -0.14 49 6 -0.03 0.00 -0.03 -0.06 -0.01 -0.04 -0.06 0.02 -0.01 50 6 -0.12 0.16 -0.09 0.00 0.09 -0.06 -0.14 0.07 0.07 51 1 0.07 0.27 0.16 0.17 0.30 0.06 -0.20 -0.17 -0.11 52 1 0.06 0.01 -0.14 -0.05 0.02 -0.09 0.07 -0.09 -0.35 53 1 -0.01 -0.10 -0.01 -0.06 -0.07 -0.03 -0.24 0.01 0.04 54 1 -0.22 0.14 -0.01 -0.14 0.02 0.02 -0.18 0.11 0.12 55 1 0.12 -0.01 0.22 0.15 -0.01 0.26 0.14 0.08 0.39 56 8 0.01 0.02 0.03 0.01 -0.01 0.00 -0.06 0.07 0.05 57 8 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.01 0.00 58 1 0.10 0.10 -0.08 0.14 0.15 -0.11 0.18 0.14 -0.10 59 8 0.00 0.05 -0.06 0.00 0.05 -0.08 -0.02 0.07 -0.06 60 1 -0.02 0.08 -0.09 -0.02 0.07 -0.05 0.00 0.06 -0.09 61 8 0.01 -0.08 0.02 0.01 -0.05 0.02 0.02 -0.05 0.02 62 1 0.05 -0.04 0.04 0.05 0.00 0.03 -0.08 -0.10 -0.02 63 6 -0.10 -0.11 0.00 -0.15 -0.14 -0.02 0.07 0.04 0.02 64 8 0.03 0.00 -0.02 0.01 0.04 0.03 0.00 -0.02 -0.02 65 8 0.04 0.01 0.01 0.04 0.03 0.00 0.00 -0.03 0.00 66 6 -0.01 0.02 -0.02 0.00 0.00 0.01 -0.01 0.02 -0.02 67 1 -0.01 0.03 -0.02 0.03 -0.06 0.02 -0.02 0.05 -0.03 68 1 0.00 0.02 -0.02 0.00 0.03 -0.05 0.00 0.00 0.01 69 1 -0.01 0.02 -0.02 0.01 0.00 -0.02 -0.01 0.01 -0.01 82 83 84 A A A Frequencies -- 847.8604 855.4979 869.8645 Red. masses -- 4.6479 4.3477 3.5210 Frc consts -- 1.9686 1.8748 1.5697 IR Inten -- 2.7223 15.2023 8.7237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.02 0.09 0.05 0.01 0.00 0.02 2 6 0.07 -0.02 0.03 0.09 -0.03 0.21 0.00 -0.01 -0.02 3 6 0.00 -0.11 -0.02 0.00 -0.16 -0.02 0.02 0.00 0.00 4 6 -0.02 0.00 -0.01 -0.02 0.00 -0.03 0.00 0.00 0.00 5 6 -0.03 0.04 0.00 0.00 0.08 -0.05 -0.02 0.02 -0.03 6 1 -0.05 -0.13 -0.09 -0.08 -0.19 -0.19 0.02 0.00 0.01 7 1 -0.06 0.02 0.03 -0.11 0.02 0.06 0.02 -0.04 -0.01 8 1 -0.01 0.00 0.10 0.07 -0.05 0.36 0.05 -0.02 0.25 9 1 0.12 0.07 0.06 0.21 0.18 0.27 0.00 -0.03 -0.03 10 8 -0.01 0.07 0.00 -0.05 0.11 0.00 0.01 0.00 0.00 11 8 0.03 -0.01 -0.02 0.03 0.00 -0.03 0.00 0.00 0.00 12 8 -0.01 0.01 -0.03 -0.03 0.02 -0.11 0.00 0.00 0.01 13 1 0.08 -0.01 0.06 0.05 0.01 0.03 0.02 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 -0.01 0.00 15 1 0.01 -0.02 0.02 0.02 -0.02 0.04 0.01 -0.02 0.02 16 6 0.02 0.00 -0.01 0.03 0.01 -0.03 -0.01 0.00 -0.02 17 8 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 18 8 0.02 -0.01 -0.01 0.04 -0.03 -0.02 0.00 0.00 0.00 19 6 -0.02 0.00 0.01 -0.04 -0.01 0.04 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 22 1 -0.02 0.00 0.02 -0.06 0.00 0.06 0.00 0.00 0.00 23 6 -0.16 0.12 0.02 -0.03 0.04 0.10 -0.03 0.04 0.04 24 6 -0.03 0.05 0.19 -0.03 -0.10 -0.12 -0.08 0.09 0.14 25 6 0.12 -0.14 0.09 0.01 0.08 -0.01 0.04 -0.02 0.05 26 6 0.00 -0.03 -0.04 0.04 0.03 0.05 0.00 -0.04 -0.04 27 6 -0.13 0.11 -0.06 -0.08 -0.06 -0.08 0.00 0.10 -0.01 28 1 -0.24 0.01 0.02 0.05 0.01 0.15 -0.09 -0.04 0.04 29 1 0.19 -0.23 -0.04 0.03 0.17 0.08 0.12 -0.03 -0.01 30 1 -0.03 -0.07 -0.02 0.19 -0.02 0.10 -0.04 -0.06 -0.03 31 1 -0.16 0.13 -0.03 -0.07 -0.08 -0.09 0.01 0.20 -0.06 32 1 -0.07 0.26 0.17 -0.10 -0.30 -0.15 0.01 0.26 0.20 33 8 -0.01 0.08 -0.06 0.08 -0.01 0.04 -0.01 -0.07 -0.01 34 8 0.04 -0.02 0.01 -0.09 -0.04 0.01 -0.01 0.02 -0.09 35 8 0.03 -0.02 -0.07 -0.03 0.01 0.05 0.04 -0.03 -0.08 36 1 0.06 -0.04 -0.22 -0.03 0.00 0.04 0.06 0.03 -0.11 37 8 0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 -0.02 0.02 38 1 -0.02 0.01 -0.02 -0.04 -0.05 0.01 0.01 0.04 -0.02 39 6 0.07 0.01 -0.11 0.02 -0.02 -0.10 0.02 0.00 -0.05 40 8 0.04 -0.05 0.03 0.00 0.00 0.02 0.01 -0.02 0.01 41 8 0.07 -0.01 0.04 -0.01 0.00 0.02 0.00 0.00 0.01 42 6 -0.09 -0.03 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 43 1 -0.03 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 44 1 -0.12 -0.02 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 45 1 -0.08 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 46 6 -0.05 0.00 0.08 0.11 0.08 -0.06 0.03 -0.04 -0.09 47 6 -0.03 0.02 -0.11 -0.02 0.01 0.03 0.01 -0.01 0.07 48 6 0.02 0.05 0.05 -0.04 0.01 0.02 -0.02 -0.10 -0.12 49 6 0.05 -0.01 0.00 -0.01 -0.02 -0.02 -0.04 0.02 0.09 50 6 -0.11 0.06 -0.09 0.10 -0.03 0.02 0.17 -0.11 0.08 51 1 -0.03 0.05 0.14 0.13 0.12 -0.01 0.03 -0.14 -0.18 52 1 0.07 0.06 0.12 -0.03 0.01 0.04 -0.14 -0.14 -0.23 53 1 0.22 -0.05 -0.04 -0.04 0.00 -0.02 -0.30 0.12 0.15 54 1 -0.17 0.04 -0.05 0.13 -0.02 0.00 0.34 -0.13 -0.07 55 1 -0.05 -0.06 -0.22 -0.01 0.01 0.04 0.02 0.09 0.21 56 8 0.06 0.00 0.02 -0.01 -0.02 -0.03 -0.10 0.02 0.03 57 8 -0.02 -0.02 0.00 0.01 0.00 0.00 0.04 0.03 0.01 58 1 -0.13 -0.11 0.07 0.03 0.04 -0.02 0.12 0.09 -0.04 59 8 0.01 -0.03 0.03 0.00 0.00 -0.01 -0.01 0.04 -0.02 60 1 -0.01 0.01 -0.03 0.00 -0.01 0.03 0.03 -0.05 0.08 61 8 -0.01 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.08 -0.03 62 1 0.05 0.01 0.03 0.02 0.05 0.00 0.04 -0.07 0.01 63 6 0.02 0.03 0.02 -0.06 -0.06 -0.02 0.02 -0.01 -0.03 64 8 0.02 -0.03 -0.03 0.00 0.02 0.02 -0.03 0.03 0.04 65 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.01 66 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.02 0.02 67 1 -0.03 0.07 -0.03 0.02 -0.05 0.02 0.04 -0.09 0.05 68 1 0.00 -0.01 0.03 0.00 0.01 -0.02 0.01 0.01 -0.03 69 1 -0.01 0.01 0.01 0.01 -0.01 0.00 0.02 -0.03 -0.01 85 86 87 A A A Frequencies -- 870.7859 898.2643 919.7138 Red. masses -- 1.5738 3.6980 3.5738 Frc consts -- 0.7031 1.7580 1.7811 IR Inten -- 6.4450 69.9129 51.5334 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 0.02 -0.03 0.00 0.01 -0.02 0.00 2 6 -0.01 -0.02 -0.03 -0.06 0.02 -0.12 -0.04 0.01 -0.10 3 6 0.03 0.02 0.00 0.01 0.05 -0.01 -0.02 0.04 -0.01 4 6 0.01 0.01 -0.01 0.00 0.00 0.01 0.02 0.01 0.02 5 6 -0.04 0.07 -0.13 -0.01 0.00 -0.02 0.02 -0.02 -0.03 6 1 0.04 0.02 0.02 0.08 0.07 0.09 -0.03 0.05 0.07 7 1 0.07 -0.12 -0.03 0.04 -0.03 -0.02 0.03 0.01 0.01 8 1 0.21 -0.12 0.91 0.04 0.01 0.11 0.05 -0.06 0.07 9 1 -0.04 -0.07 -0.05 -0.20 -0.11 -0.16 -0.18 -0.08 -0.13 10 8 0.00 -0.01 0.02 0.02 -0.04 0.01 -0.01 -0.02 0.02 11 8 -0.01 0.00 0.00 0.02 0.03 0.07 0.04 0.02 0.07 12 8 0.00 0.00 0.02 0.02 -0.01 0.06 0.01 -0.01 0.05 13 1 -0.02 0.00 -0.01 0.05 -0.04 0.01 0.00 -0.01 0.03 14 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.04 0.05 0.00 -0.02 0.01 -0.01 -0.01 0.00 16 6 -0.03 0.02 -0.07 -0.02 0.00 -0.01 -0.01 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 18 8 0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 19 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 20 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 0.02 0.00 -0.02 0.01 0.00 -0.01 23 6 0.02 -0.02 -0.02 -0.06 0.11 0.09 -0.05 0.09 -0.08 24 6 0.01 0.01 0.00 0.01 -0.02 -0.11 0.02 -0.09 0.01 25 6 -0.02 -0.01 -0.01 0.04 0.20 0.00 -0.01 0.04 -0.02 26 6 -0.01 0.00 0.00 0.04 -0.13 -0.08 0.02 0.04 0.03 27 6 0.03 -0.01 0.03 -0.02 0.11 -0.07 -0.09 -0.12 -0.06 28 1 0.01 -0.02 -0.02 -0.11 0.07 0.07 0.05 0.25 -0.09 29 1 -0.03 -0.03 -0.02 0.17 0.44 0.18 -0.09 -0.01 -0.03 30 1 -0.04 0.03 -0.02 0.22 -0.28 0.02 0.15 -0.03 0.07 31 1 0.04 -0.02 0.02 -0.05 0.32 -0.09 -0.20 -0.31 0.14 32 1 0.01 0.02 0.00 0.05 -0.20 -0.09 -0.03 -0.22 -0.02 33 8 -0.02 0.01 -0.01 0.01 -0.15 0.03 0.08 0.06 0.04 34 8 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 -0.01 0.03 35 8 0.00 0.00 0.00 -0.04 -0.01 0.04 0.00 0.00 0.02 36 1 -0.01 0.00 0.02 -0.03 -0.01 0.00 -0.01 -0.04 0.02 37 8 0.00 0.01 0.00 -0.02 -0.04 0.03 -0.01 0.00 -0.01 38 1 0.00 0.00 0.00 0.06 0.14 -0.07 -0.02 -0.03 0.02 39 6 -0.01 0.00 0.03 0.03 0.01 -0.14 0.02 0.03 -0.04 40 8 -0.01 0.01 -0.01 0.03 -0.04 0.03 0.03 -0.03 0.01 41 8 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 -0.01 0.01 42 6 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.05 -0.02 0.00 43 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 44 1 0.02 0.00 0.00 -0.08 -0.01 0.01 -0.08 -0.02 0.00 45 1 0.01 0.00 0.00 -0.05 0.01 0.00 -0.04 0.00 0.00 46 6 -0.02 -0.01 0.01 0.00 -0.01 0.02 0.00 0.09 -0.07 47 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.02 -0.09 48 6 0.01 0.01 0.01 0.01 0.03 0.04 0.00 -0.05 -0.09 49 6 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.03 0.13 50 6 -0.03 0.01 -0.01 -0.03 0.02 0.02 -0.02 -0.05 -0.13 51 1 -0.02 0.00 0.02 -0.04 0.01 0.02 0.14 0.10 0.04 52 1 0.02 0.01 0.02 0.06 0.06 0.08 -0.15 -0.13 -0.19 53 1 0.04 -0.01 -0.01 0.04 -0.04 -0.06 0.06 0.06 0.12 54 1 -0.05 0.01 0.01 -0.07 0.08 0.09 -0.05 -0.33 -0.28 55 1 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.02 -0.05 -0.15 56 8 0.01 0.00 0.00 0.03 -0.01 -0.04 -0.04 0.02 0.16 57 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 58 1 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.07 -0.09 0.07 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 60 1 0.00 0.01 -0.01 -0.01 0.02 -0.03 0.02 -0.05 0.07 61 8 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.04 -0.03 62 1 -0.01 0.00 0.00 0.00 0.04 0.01 -0.06 -0.11 -0.04 63 6 0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.02 -0.01 64 8 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.03 0.01 68 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.03 69 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 88 89 90 A A A Frequencies -- 926.8064 933.1639 947.3441 Red. masses -- 3.6005 3.9325 3.5935 Frc consts -- 1.8222 2.0176 1.9001 IR Inten -- 11.5620 4.2719 47.7944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.02 -0.01 -0.02 -0.02 -0.08 0.01 2 6 0.03 0.00 0.09 -0.04 0.02 -0.04 0.04 -0.08 -0.05 3 6 0.03 -0.04 0.01 0.21 -0.12 -0.06 -0.09 0.02 0.01 4 6 -0.02 -0.02 -0.02 -0.10 -0.09 -0.04 0.10 0.09 0.07 5 6 -0.02 0.03 0.03 -0.20 0.16 0.15 -0.02 -0.09 -0.06 6 1 0.07 -0.03 -0.06 0.53 -0.05 -0.07 -0.40 -0.05 0.03 7 1 -0.03 -0.02 -0.01 0.00 -0.21 -0.09 0.14 0.09 0.02 8 1 -0.04 0.08 -0.06 -0.15 0.48 -0.02 -0.05 -0.28 0.06 9 1 0.16 0.07 0.12 -0.22 -0.06 -0.07 -0.04 -0.03 -0.04 10 8 0.01 0.01 -0.01 0.15 -0.02 -0.02 0.03 0.09 -0.01 11 8 -0.04 -0.02 -0.07 -0.05 0.03 0.05 -0.01 0.01 0.05 12 8 -0.01 0.01 -0.05 -0.01 0.01 0.03 0.01 0.00 0.01 13 1 0.00 0.01 -0.02 -0.04 0.02 0.05 0.12 -0.05 0.01 14 8 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.01 15 1 0.01 0.01 0.01 0.03 -0.03 0.04 -0.02 0.00 -0.02 16 6 0.01 0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.05 0.01 17 8 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.04 0.02 18 8 0.00 -0.01 0.00 -0.02 0.00 0.02 0.01 0.02 0.00 19 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 -0.02 20 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.02 -0.02 21 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.01 22 1 -0.01 0.00 0.02 0.00 0.00 0.01 0.06 -0.02 -0.07 23 6 0.04 -0.07 0.10 0.06 -0.03 -0.07 0.11 -0.11 -0.02 24 6 -0.01 0.03 -0.09 0.01 -0.02 -0.01 0.02 0.01 -0.04 25 6 0.00 0.04 -0.02 0.07 -0.01 0.04 0.17 -0.01 0.10 26 6 -0.01 -0.06 -0.03 -0.02 -0.01 -0.01 -0.07 -0.04 -0.04 27 6 0.12 0.12 0.06 -0.11 -0.02 -0.04 -0.16 0.07 -0.05 28 1 -0.09 -0.23 0.10 0.14 0.01 -0.04 0.17 -0.18 0.05 29 1 0.06 0.18 0.09 0.11 0.02 0.06 0.29 0.11 0.16 30 1 -0.08 -0.03 -0.05 0.05 -0.02 0.00 -0.01 -0.05 -0.03 31 1 0.24 0.34 -0.16 -0.15 0.03 -0.01 -0.24 0.32 -0.03 32 1 -0.02 0.02 -0.10 -0.04 -0.06 -0.03 -0.07 -0.04 -0.08 33 8 -0.09 -0.07 -0.04 0.03 0.04 0.02 0.01 0.04 0.01 34 8 0.05 -0.01 0.06 -0.04 -0.02 -0.01 -0.06 -0.04 -0.01 35 8 -0.02 0.01 0.03 -0.01 0.00 0.01 -0.01 0.00 0.01 36 1 -0.02 -0.04 -0.02 0.02 0.01 -0.10 0.05 0.04 -0.25 37 8 0.00 -0.01 0.01 0.01 0.01 -0.01 0.02 0.01 0.00 38 1 0.03 0.06 -0.03 0.01 0.03 -0.03 0.01 0.03 -0.03 39 6 -0.02 -0.03 0.01 -0.02 0.00 0.07 -0.04 -0.02 0.11 40 8 -0.03 0.02 -0.01 -0.01 0.00 -0.01 -0.05 0.02 -0.02 41 8 -0.02 0.01 -0.01 -0.02 0.00 -0.02 -0.03 0.01 -0.03 42 6 0.04 0.01 0.00 0.02 0.00 0.00 0.07 0.02 0.00 43 1 -0.01 -0.01 0.00 0.02 0.00 0.00 0.03 -0.01 -0.01 44 1 0.07 0.00 -0.01 0.01 0.00 0.00 0.07 0.01 -0.01 45 1 0.04 0.00 0.00 0.02 0.01 0.00 0.06 0.01 0.00 46 6 -0.04 0.08 -0.05 0.02 0.02 -0.01 0.05 0.05 -0.03 47 6 0.04 -0.02 -0.10 -0.01 0.00 0.00 -0.01 0.01 -0.01 48 6 0.01 -0.03 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 49 6 0.04 0.03 0.10 0.00 -0.01 0.00 0.00 -0.02 -0.01 50 6 -0.09 -0.04 -0.12 0.00 -0.01 0.00 -0.03 -0.01 0.01 51 1 0.09 0.10 0.06 0.03 0.03 0.00 0.08 0.05 -0.01 52 1 -0.11 -0.10 -0.14 0.01 0.01 0.01 0.05 0.02 0.02 53 1 0.13 0.03 0.07 0.00 0.00 0.00 0.02 -0.01 -0.02 54 1 -0.22 -0.33 -0.20 0.02 0.00 0.00 -0.04 -0.03 0.02 55 1 0.04 -0.08 -0.19 -0.01 0.00 0.00 -0.01 -0.01 -0.04 56 8 -0.02 0.02 0.17 0.00 0.00 0.00 0.00 -0.01 0.02 57 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.09 -0.11 0.07 0.00 0.00 0.00 -0.01 -0.01 0.01 59 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 60 1 0.01 -0.03 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 61 8 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 62 1 -0.05 -0.08 -0.03 0.02 0.01 0.01 0.03 0.01 0.01 63 6 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 64 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 65 8 0.02 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 66 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 68 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 69 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 91 92 93 A A A Frequencies -- 952.1002 957.9323 1008.8450 Red. masses -- 3.4257 5.2694 4.2080 Frc consts -- 1.8297 2.8489 2.5233 IR Inten -- 48.8539 55.6279 65.0456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.03 -0.13 0.00 0.02 -0.14 -0.02 2 6 0.01 -0.02 0.00 0.03 -0.18 0.09 -0.01 0.20 0.01 3 6 0.00 0.00 0.00 -0.01 -0.05 0.00 0.06 -0.18 0.01 4 6 0.02 0.01 0.01 0.14 0.08 0.05 -0.01 0.05 0.24 5 6 -0.02 -0.01 0.00 -0.21 -0.02 0.02 0.02 -0.01 -0.09 6 1 -0.05 -0.01 -0.01 -0.38 -0.14 -0.08 0.28 -0.12 -0.03 7 1 0.03 0.00 0.00 0.30 -0.04 -0.07 -0.20 0.33 0.31 8 1 -0.02 -0.02 0.01 -0.25 -0.14 0.03 0.14 0.06 0.18 9 1 -0.02 0.00 0.01 -0.10 0.02 0.13 0.12 0.28 0.05 10 8 0.02 0.02 -0.01 0.19 0.18 -0.06 -0.04 -0.07 0.04 11 8 -0.01 0.01 0.01 -0.15 0.07 0.03 -0.01 -0.03 -0.01 12 8 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 -0.09 13 1 0.01 0.00 0.00 0.00 0.02 0.06 0.01 0.07 0.14 14 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.09 -0.13 15 1 0.00 0.00 -0.01 -0.03 0.06 -0.06 0.12 -0.31 0.23 16 6 0.00 -0.01 0.00 -0.03 -0.09 0.00 -0.05 -0.13 -0.01 17 8 0.00 0.01 0.01 -0.02 0.07 0.04 -0.07 0.07 0.08 18 8 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.05 0.01 19 6 0.01 0.00 -0.01 0.06 0.00 -0.04 0.10 0.01 -0.08 20 1 0.00 -0.01 -0.01 0.03 -0.05 -0.05 0.06 -0.04 -0.06 21 1 0.00 0.00 0.00 -0.02 -0.04 0.01 0.01 -0.04 -0.02 22 1 0.01 0.00 -0.01 0.11 -0.03 -0.12 0.13 -0.02 -0.15 23 6 0.01 0.00 0.00 -0.02 0.09 -0.05 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.02 0.00 0.00 25 6 0.00 0.01 0.01 -0.11 0.04 -0.08 -0.01 0.00 -0.01 26 6 0.00 0.00 0.00 0.07 -0.03 0.00 0.02 0.00 0.01 27 6 0.00 0.00 -0.01 0.10 -0.05 0.04 0.00 0.00 0.02 28 1 0.01 -0.01 0.00 -0.03 0.18 -0.11 0.00 0.01 -0.01 29 1 0.01 0.01 0.01 -0.16 0.01 -0.08 -0.01 0.00 -0.01 30 1 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.00 0.02 0.00 31 1 -0.01 0.02 -0.01 0.15 -0.23 0.05 0.03 -0.02 -0.01 32 1 -0.02 -0.01 0.00 0.05 0.00 0.05 -0.01 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 34 8 -0.02 0.00 0.02 0.05 0.03 0.01 0.01 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 1 0.01 0.03 -0.01 -0.05 -0.05 0.17 -0.01 -0.01 0.02 37 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.00 -0.01 0.04 -0.04 0.03 0.02 -0.01 39 6 0.00 0.00 0.01 0.01 0.05 -0.05 0.00 0.00 0.00 40 8 -0.01 0.00 0.00 0.05 -0.03 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 -0.09 -0.01 0.01 0.00 0.00 0.00 45 1 0.01 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 46 6 -0.14 0.12 0.14 -0.02 -0.06 -0.01 -0.01 -0.01 0.00 47 6 0.08 -0.08 0.09 0.00 0.01 -0.01 0.00 0.00 0.00 48 6 -0.13 0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 49 6 0.01 -0.05 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 50 6 0.11 -0.13 -0.07 0.00 0.03 -0.01 0.01 0.01 -0.01 51 1 -0.25 0.37 0.32 -0.02 -0.10 -0.04 -0.01 -0.01 0.00 52 1 -0.29 -0.07 -0.08 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 53 1 0.06 -0.04 -0.03 -0.01 0.02 0.02 0.01 0.00 0.00 54 1 0.14 -0.36 -0.24 0.01 0.07 0.02 0.01 0.02 -0.01 55 1 0.14 0.00 0.18 -0.01 0.00 -0.01 0.00 0.00 0.01 56 8 0.03 -0.02 -0.07 -0.01 0.01 0.01 0.00 0.00 0.00 57 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.09 0.08 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 59 8 0.01 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.05 -0.08 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 61 8 -0.01 0.05 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 62 1 0.00 0.08 -0.02 -0.03 -0.03 -0.01 0.00 0.00 0.00 63 6 0.02 0.10 0.14 0.02 0.01 -0.01 0.01 0.00 0.00 64 8 0.07 -0.11 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 65 8 0.01 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 66 6 -0.04 0.07 -0.08 0.00 -0.01 0.01 0.00 0.00 0.00 67 1 -0.10 0.22 -0.12 0.01 -0.02 0.01 0.00 0.00 0.00 68 1 -0.02 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.05 0.08 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1016.2029 1021.0177 1044.3703 Red. masses -- 3.5514 4.3798 4.8341 Frc consts -- 2.1608 2.6901 3.1065 IR Inten -- 152.6622 189.6818 310.7088 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 2 6 -0.04 -0.04 0.00 0.00 0.02 0.01 0.02 -0.04 0.02 3 6 0.03 0.02 -0.03 -0.01 -0.01 0.01 0.03 0.00 0.01 4 6 0.00 0.02 0.00 0.01 -0.01 0.02 -0.03 0.02 -0.04 5 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.03 0.01 0.01 6 1 0.05 0.02 0.00 0.00 -0.01 0.00 0.04 0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 -0.04 8 1 0.03 0.10 0.00 -0.02 -0.03 0.01 0.07 0.15 -0.02 9 1 -0.30 -0.06 -0.03 0.05 0.03 0.02 0.08 0.01 0.03 10 8 -0.01 0.03 0.00 0.01 -0.01 0.00 -0.05 0.03 0.01 11 8 0.01 0.05 0.11 -0.01 -0.01 -0.03 -0.03 -0.01 -0.03 12 8 0.00 -0.01 0.04 0.00 0.00 -0.02 -0.01 0.00 0.00 13 1 0.00 -0.02 -0.01 -0.01 0.01 0.02 -0.03 0.01 -0.04 14 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 0.03 15 1 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 16 6 -0.02 -0.06 -0.01 0.00 0.01 0.00 -0.01 -0.05 -0.01 17 8 -0.03 0.02 0.03 0.01 0.00 -0.01 -0.03 0.02 0.03 18 8 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.04 0.00 -0.03 20 1 0.02 -0.02 -0.03 0.00 0.00 0.00 0.02 -0.02 -0.03 21 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 22 1 0.05 -0.01 -0.06 0.00 0.00 0.00 0.03 0.00 -0.04 23 6 -0.01 -0.02 0.19 0.00 0.04 -0.03 -0.06 -0.05 -0.09 24 6 0.10 0.01 0.01 0.06 0.10 -0.02 0.27 -0.07 0.18 25 6 -0.08 -0.06 0.03 -0.02 -0.03 0.02 0.02 0.14 -0.08 26 6 0.01 0.08 0.06 -0.02 -0.01 -0.02 0.06 -0.03 -0.11 27 6 0.08 -0.05 -0.24 0.01 -0.04 0.06 0.07 0.08 0.07 28 1 -0.03 -0.01 0.15 0.05 0.12 -0.04 -0.31 -0.20 -0.16 29 1 -0.30 -0.32 -0.13 -0.05 -0.06 -0.01 -0.15 -0.05 -0.16 30 1 0.26 -0.11 0.19 -0.11 0.06 -0.07 0.07 -0.05 -0.09 31 1 0.14 0.14 -0.38 0.00 -0.14 0.11 0.08 0.10 0.06 32 1 0.01 0.21 -0.04 0.28 0.21 0.10 0.18 -0.26 0.13 33 8 -0.08 0.01 -0.09 0.03 -0.05 0.04 -0.03 0.08 -0.04 34 8 -0.03 -0.01 -0.01 0.00 0.07 -0.13 -0.16 -0.06 -0.02 35 8 0.03 0.00 -0.05 0.01 0.00 -0.02 -0.04 -0.02 0.06 36 1 0.02 0.06 0.07 0.02 0.05 0.00 -0.02 0.08 0.03 37 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.06 0.07 38 1 -0.04 -0.16 0.10 0.01 0.03 -0.02 0.05 0.17 -0.07 39 6 0.02 -0.08 -0.04 0.00 0.05 -0.03 0.00 0.01 0.03 40 8 -0.06 0.02 0.00 0.05 -0.01 0.01 0.02 0.01 -0.01 41 8 0.01 0.02 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 42 6 0.05 0.02 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.00 43 1 -0.02 -0.03 0.01 0.01 0.02 0.00 -0.01 0.00 0.01 44 1 0.11 0.01 -0.01 -0.07 0.00 0.01 0.00 0.00 0.00 45 1 0.04 -0.02 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 46 6 0.02 0.04 -0.01 0.00 0.23 -0.08 0.13 0.03 0.07 47 6 0.01 0.00 -0.01 -0.04 -0.04 0.01 0.00 0.08 0.00 48 6 0.02 0.02 0.00 0.04 0.04 0.01 0.08 0.00 -0.02 49 6 -0.01 -0.01 -0.02 -0.01 -0.08 -0.07 -0.09 -0.05 0.03 50 6 -0.02 -0.03 0.03 -0.17 -0.16 0.24 -0.01 -0.07 -0.05 51 1 0.02 0.03 -0.03 -0.02 0.13 -0.17 0.14 0.09 0.12 52 1 0.05 0.03 0.02 0.28 0.18 0.11 0.16 0.04 0.05 53 1 -0.03 0.00 -0.02 -0.13 0.00 -0.05 -0.17 -0.07 0.05 54 1 -0.08 -0.08 0.04 -0.24 -0.38 0.16 -0.04 -0.10 -0.04 55 1 0.00 -0.02 -0.04 0.03 -0.12 -0.17 -0.07 0.10 0.09 56 8 0.00 -0.01 0.01 0.07 -0.07 0.06 -0.01 0.00 -0.04 57 8 0.00 0.00 0.00 0.02 0.02 -0.01 -0.03 -0.04 0.01 58 1 -0.01 0.00 0.00 -0.02 -0.03 0.02 0.02 0.05 -0.04 59 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 60 1 -0.02 0.03 -0.03 -0.02 0.03 -0.04 -0.04 0.09 -0.08 61 8 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.07 -0.02 62 1 -0.03 -0.02 -0.01 -0.05 0.09 -0.04 -0.07 -0.22 -0.02 63 6 -0.02 -0.01 0.00 -0.08 -0.06 0.03 -0.03 -0.01 -0.01 64 8 0.01 0.00 0.00 0.03 -0.03 0.02 0.01 0.00 0.00 65 8 0.01 0.00 0.00 0.04 -0.01 -0.01 0.00 0.01 0.00 66 6 0.00 0.01 -0.01 -0.02 0.04 -0.03 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 -0.01 0.02 69 1 0.00 0.00 -0.01 -0.02 0.03 -0.04 0.00 -0.01 0.01 97 98 99 A A A Frequencies -- 1046.3802 1059.6690 1065.6703 Red. masses -- 5.1200 5.0892 5.5414 Frc consts -- 3.3029 3.3670 3.7078 IR Inten -- 176.0787 97.6617 136.2021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.04 0.01 0.03 0.01 0.00 0.00 0.00 2 6 -0.10 0.14 0.02 0.06 -0.26 0.02 0.00 0.04 -0.01 3 6 -0.13 -0.04 0.04 0.11 0.14 -0.02 -0.01 -0.02 0.00 4 6 0.12 -0.08 0.17 -0.12 -0.16 0.28 0.01 0.01 -0.02 5 6 -0.13 -0.03 -0.03 0.06 -0.05 -0.05 -0.01 0.00 0.00 6 1 -0.07 -0.02 0.06 0.35 0.17 -0.19 -0.04 -0.02 0.02 7 1 0.10 -0.02 0.15 -0.13 -0.18 0.27 0.01 0.02 -0.02 8 1 -0.29 -0.53 0.07 0.12 0.08 -0.03 -0.01 -0.02 0.01 9 1 -0.02 0.08 0.02 -0.07 -0.31 -0.01 0.02 0.05 0.00 10 8 0.20 -0.11 -0.03 -0.07 0.13 -0.03 0.01 -0.02 0.01 11 8 0.04 0.01 0.00 -0.05 0.02 0.01 0.00 0.00 0.00 12 8 0.01 0.01 -0.06 0.01 -0.02 0.02 0.00 0.00 -0.01 13 1 0.07 0.03 0.17 0.00 -0.08 -0.32 0.00 0.01 0.05 14 8 -0.02 0.06 -0.11 -0.03 0.14 -0.18 0.00 -0.01 0.01 15 1 0.02 0.02 -0.06 0.10 -0.26 0.15 -0.01 0.02 -0.01 16 6 0.05 0.18 0.02 0.02 0.05 0.02 0.00 0.01 0.00 17 8 0.11 -0.06 -0.11 0.07 -0.01 -0.06 0.00 0.00 0.00 18 8 -0.04 -0.05 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 19 6 -0.12 0.00 0.10 -0.06 0.00 0.06 0.00 0.00 0.00 20 1 -0.08 0.05 0.08 -0.04 0.01 0.02 0.00 0.00 0.00 21 1 -0.02 0.04 0.04 -0.03 0.01 0.04 0.00 0.00 0.00 22 1 -0.13 0.02 0.15 -0.04 0.00 0.03 0.00 0.00 0.00 23 6 -0.03 -0.01 0.02 0.02 -0.01 0.00 0.06 0.05 0.04 24 6 0.08 -0.03 0.05 0.01 0.01 0.00 -0.01 0.07 -0.07 25 6 -0.03 0.03 0.00 0.01 0.00 0.00 -0.01 -0.04 0.08 26 6 0.04 0.03 -0.01 -0.02 -0.01 -0.01 -0.06 -0.01 0.02 27 6 0.02 0.03 -0.04 0.01 -0.02 0.00 -0.02 -0.06 0.02 28 1 -0.10 -0.03 -0.02 0.04 -0.03 0.02 0.17 0.16 0.04 29 1 -0.15 -0.11 -0.08 0.02 0.01 0.01 0.05 0.03 0.12 30 1 0.18 -0.04 0.04 -0.06 0.01 -0.02 -0.11 0.07 -0.03 31 1 0.05 0.07 -0.08 0.00 0.00 0.00 -0.04 -0.10 0.05 32 1 0.03 -0.04 0.02 0.00 0.02 -0.01 0.02 0.20 -0.06 33 8 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.01 34 8 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 -0.05 36 1 -0.01 0.03 0.05 0.00 0.00 -0.02 0.04 0.06 -0.04 37 8 -0.02 -0.04 0.02 0.00 0.01 0.00 0.02 0.03 -0.02 38 1 0.06 0.06 -0.01 -0.04 -0.02 -0.01 0.00 -0.02 0.00 39 6 0.01 -0.05 0.00 -0.01 0.04 0.00 -0.01 0.04 -0.03 40 8 -0.04 0.01 0.00 0.04 0.00 0.00 0.06 0.00 0.00 41 8 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 42 6 0.03 0.01 0.00 -0.04 -0.01 0.00 -0.05 -0.01 0.00 43 1 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 44 1 0.06 0.01 -0.01 -0.03 0.00 0.01 -0.06 -0.01 0.00 45 1 0.03 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.01 -0.01 46 6 0.04 0.00 0.02 0.01 0.00 0.01 0.12 0.00 0.12 47 6 0.00 0.02 0.00 0.02 0.01 -0.01 0.33 0.13 -0.15 48 6 0.02 0.00 0.00 0.00 0.01 0.00 0.07 0.08 0.06 49 6 -0.03 -0.01 0.01 -0.01 0.00 0.00 -0.16 -0.01 -0.05 50 6 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.12 -0.02 51 1 0.04 0.02 0.05 0.01 0.01 0.01 0.03 0.17 0.23 52 1 0.05 0.01 0.01 -0.01 -0.01 -0.01 -0.13 -0.06 -0.03 53 1 -0.05 -0.02 0.02 0.00 0.00 -0.01 -0.02 -0.06 -0.09 54 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.07 0.04 55 1 -0.02 0.04 0.03 0.01 0.01 0.01 0.14 0.23 0.13 56 8 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.19 0.07 0.00 57 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.12 -0.14 0.01 58 1 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.19 -0.13 0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.05 60 1 -0.01 0.03 -0.03 -0.01 0.02 -0.02 -0.13 0.30 -0.28 61 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 62 1 -0.02 -0.07 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 63 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 68 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 100 101 102 A A A Frequencies -- 1071.8533 1082.7944 1087.3782 Red. masses -- 3.9696 5.7055 3.8028 Frc consts -- 2.6870 3.9412 2.6492 IR Inten -- 146.5458 13.9870 92.2160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.01 0.00 0.00 0.05 -0.01 0.01 0.02 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 0.03 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.00 -0.01 -0.02 0.05 -0.01 -0.01 0.02 7 1 0.00 0.01 0.00 -0.01 0.05 -0.01 -0.03 0.05 0.00 8 1 0.00 0.00 0.00 -0.03 -0.05 0.01 -0.01 -0.04 0.00 9 1 -0.02 0.01 0.00 -0.01 0.07 0.00 0.00 0.02 -0.01 10 8 0.00 -0.01 0.00 0.02 -0.03 0.01 0.00 -0.01 0.00 11 8 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.02 0.03 0.00 0.08 0.02 0.00 0.02 14 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.02 0.00 -0.02 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.01 0.00 0.00 -0.03 0.00 0.03 -0.02 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 23 6 0.05 0.03 0.05 0.09 -0.08 0.08 0.03 -0.05 0.02 24 6 -0.04 0.04 -0.08 0.17 0.03 0.02 -0.01 -0.03 0.00 25 6 0.01 -0.03 0.05 0.02 0.02 0.08 -0.02 0.00 0.02 26 6 -0.08 0.00 0.03 -0.10 0.01 -0.02 -0.01 -0.03 0.05 27 6 0.01 -0.07 -0.01 0.05 -0.07 0.00 -0.01 0.01 -0.01 28 1 0.14 0.12 0.06 0.10 -0.13 0.10 0.03 -0.16 0.06 29 1 0.04 0.06 0.12 -0.07 -0.06 0.05 0.04 0.03 0.02 30 1 -0.14 0.05 0.00 -0.07 0.04 -0.04 0.07 -0.09 0.08 31 1 0.02 -0.06 -0.02 0.08 0.08 -0.10 0.00 0.11 -0.06 32 1 -0.07 0.12 -0.10 0.00 0.09 -0.06 -0.08 -0.04 -0.03 33 8 -0.02 -0.04 0.00 -0.06 0.00 -0.05 -0.01 0.02 -0.01 34 8 0.05 0.00 0.04 -0.13 -0.07 0.02 -0.02 -0.03 0.03 35 8 0.02 0.01 -0.02 0.02 0.00 -0.03 0.01 0.00 -0.02 36 1 0.05 0.06 -0.10 0.03 0.02 -0.10 0.00 0.03 0.05 37 8 0.03 0.03 -0.03 0.02 0.01 -0.01 0.02 0.03 -0.04 38 1 -0.02 -0.08 0.03 0.02 0.00 0.00 -0.01 -0.04 0.01 39 6 -0.01 0.03 -0.03 -0.07 0.17 -0.02 -0.03 0.07 0.01 40 8 0.05 0.00 0.00 0.29 0.06 0.00 0.11 0.03 0.00 41 8 -0.02 -0.01 0.00 -0.08 -0.08 0.00 -0.04 -0.03 0.00 42 6 -0.05 -0.01 0.00 -0.24 -0.04 0.00 -0.09 -0.01 0.00 43 1 -0.03 0.01 -0.01 -0.12 0.01 0.02 -0.05 0.00 0.01 44 1 -0.03 -0.01 0.00 -0.07 -0.01 0.04 -0.02 0.00 0.02 45 1 -0.02 0.01 -0.01 -0.17 -0.02 -0.02 -0.07 -0.01 -0.01 46 6 0.07 -0.05 0.09 0.02 0.00 0.01 -0.07 -0.03 -0.12 47 6 -0.17 0.11 0.08 -0.03 -0.08 0.00 -0.02 -0.01 0.04 48 6 0.09 -0.11 -0.04 -0.12 -0.06 0.03 0.11 0.15 -0.08 49 6 -0.08 -0.10 0.15 0.16 0.01 -0.03 -0.13 0.10 -0.01 50 6 -0.10 -0.02 -0.12 0.01 0.07 0.01 0.12 0.02 -0.08 51 1 0.18 0.06 0.27 0.01 -0.04 -0.04 -0.04 -0.04 -0.11 52 1 0.31 0.02 0.09 -0.28 -0.14 -0.08 0.25 0.20 0.03 53 1 -0.21 -0.15 0.19 0.45 0.01 -0.11 -0.53 0.08 0.11 54 1 -0.11 -0.14 -0.19 -0.04 0.14 0.11 0.15 0.02 -0.10 55 1 -0.14 0.18 0.17 -0.02 -0.04 0.04 -0.05 -0.19 -0.21 56 8 0.12 -0.03 -0.08 -0.03 0.02 0.00 0.04 -0.02 0.03 57 8 0.00 -0.02 0.02 0.04 0.06 -0.01 0.00 0.00 0.00 58 1 0.12 0.12 -0.08 -0.02 -0.04 0.05 0.10 0.11 -0.08 59 8 -0.01 0.06 -0.03 -0.01 0.04 -0.05 0.00 -0.11 0.09 60 1 0.04 -0.04 0.04 0.07 -0.15 0.18 -0.08 0.13 -0.20 61 8 0.01 0.12 -0.06 -0.01 -0.03 0.01 0.00 -0.05 0.03 62 1 0.00 -0.32 -0.01 0.02 0.13 0.00 -0.01 -0.16 0.04 63 6 -0.01 0.01 -0.01 0.00 -0.02 -0.03 -0.02 0.06 0.07 64 8 0.00 0.00 -0.01 -0.02 0.04 -0.02 0.05 -0.10 0.08 65 8 -0.02 0.02 0.00 0.00 0.00 0.02 -0.01 0.00 -0.04 66 6 0.01 -0.01 0.01 0.02 -0.03 0.02 -0.05 0.09 -0.06 67 1 -0.01 0.02 -0.01 0.01 -0.03 0.01 0.00 0.03 -0.02 68 1 -0.01 -0.02 0.03 0.01 -0.02 0.01 -0.02 0.06 -0.03 69 1 0.00 -0.01 0.03 0.02 -0.02 0.01 -0.04 0.07 -0.05 103 104 105 A A A Frequencies -- 1096.6763 1100.4272 1103.6037 Red. masses -- 3.0872 4.5299 2.7601 Frc consts -- 2.1876 3.2320 1.9806 IR Inten -- 88.5252 24.1519 3.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.01 3 6 -0.04 0.01 0.02 -0.02 0.00 0.01 0.12 -0.03 -0.05 4 6 0.04 -0.06 0.02 0.01 -0.03 0.01 -0.09 0.19 -0.06 5 6 -0.01 0.04 0.01 0.00 0.02 0.01 0.01 -0.10 -0.03 6 1 -0.03 0.01 0.01 -0.03 0.00 0.00 0.18 -0.01 -0.01 7 1 0.10 -0.14 -0.02 0.05 -0.07 -0.01 -0.31 0.44 0.08 8 1 0.02 0.11 0.03 0.02 0.06 0.01 -0.11 -0.41 -0.07 9 1 -0.01 0.03 0.02 0.03 0.01 0.00 -0.11 -0.04 -0.01 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 -0.01 11 8 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.01 0.02 12 8 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.03 13 1 -0.01 0.02 0.03 0.00 0.00 0.00 -0.06 0.01 -0.02 14 8 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.02 0.06 15 1 -0.02 0.11 -0.11 -0.01 0.05 -0.05 0.07 -0.34 0.32 16 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.02 17 8 -0.03 0.00 0.03 -0.01 0.00 0.01 0.09 0.01 -0.07 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 19 6 0.02 -0.01 -0.02 0.01 0.00 -0.01 -0.06 0.02 0.07 20 1 0.01 0.00 -0.01 0.01 0.00 0.00 -0.04 -0.01 0.01 21 1 0.03 0.00 -0.03 0.01 0.00 -0.01 -0.07 0.00 0.08 22 1 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.02 -0.03 23 6 0.04 0.10 0.07 0.02 0.03 0.01 0.01 0.01 0.02 24 6 0.03 0.03 0.04 0.03 0.01 -0.01 -0.02 0.01 0.03 25 6 0.17 0.04 -0.03 0.00 0.00 0.03 0.08 0.01 -0.08 26 6 -0.13 0.09 -0.11 -0.01 0.00 -0.02 -0.02 0.03 -0.03 27 6 0.06 -0.15 0.01 0.00 -0.02 0.02 0.02 -0.04 -0.02 28 1 0.09 0.41 -0.06 0.02 0.08 -0.01 0.02 0.09 -0.01 29 1 0.13 0.06 0.01 0.00 0.01 0.04 0.08 -0.01 -0.09 30 1 -0.47 0.31 -0.25 -0.02 0.04 -0.04 -0.18 0.08 -0.06 31 1 0.04 -0.21 0.06 -0.02 -0.04 0.05 0.05 -0.06 -0.06 32 1 -0.10 0.03 -0.02 0.02 0.05 -0.01 -0.03 -0.02 0.02 33 8 -0.05 -0.04 -0.05 -0.01 -0.01 0.00 -0.01 0.00 -0.02 34 8 -0.03 -0.04 0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 35 8 -0.04 -0.01 0.07 0.01 0.00 -0.02 -0.03 0.00 0.06 36 1 0.03 0.02 -0.23 0.01 0.01 0.00 -0.01 -0.01 -0.05 37 8 -0.02 -0.04 0.06 0.00 0.00 0.01 -0.01 -0.01 0.02 38 1 0.00 0.02 0.02 0.01 0.03 -0.02 -0.02 -0.02 0.02 39 6 0.02 -0.06 -0.05 0.00 -0.01 -0.01 0.00 -0.02 -0.01 40 8 -0.04 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 41 8 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 42 6 0.03 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 43 1 0.02 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 44 1 0.06 0.00 -0.01 -0.02 -0.01 -0.02 0.01 0.00 0.00 45 1 0.02 -0.01 0.00 0.05 0.01 -0.01 0.01 0.00 0.00 46 6 0.00 -0.02 -0.04 -0.08 0.07 0.09 -0.01 0.01 0.01 47 6 0.00 -0.03 0.00 -0.04 -0.08 0.08 0.01 0.00 0.00 48 6 0.00 0.04 -0.02 0.03 0.16 -0.11 0.00 0.02 -0.01 49 6 0.00 0.00 0.00 -0.02 0.09 -0.03 0.00 -0.02 0.00 50 6 0.04 0.04 -0.02 0.03 -0.06 -0.04 0.00 0.00 0.01 51 1 0.00 -0.06 -0.08 -0.17 0.33 0.30 -0.03 0.03 0.01 52 1 0.02 0.05 -0.02 0.04 0.15 -0.10 0.02 0.04 -0.01 53 1 -0.03 -0.01 0.01 -0.25 0.07 0.04 -0.03 -0.02 0.01 54 1 0.05 0.10 0.01 -0.02 -0.23 -0.10 0.01 -0.01 -0.01 55 1 -0.02 -0.08 -0.07 -0.11 -0.23 -0.09 0.01 -0.02 -0.01 56 8 -0.01 0.01 0.01 0.04 -0.01 -0.03 0.00 0.00 0.00 57 8 0.01 0.01 0.00 0.01 0.04 0.01 -0.01 0.00 0.00 58 1 0.03 0.03 -0.02 0.24 0.25 -0.14 0.02 0.03 -0.02 59 8 0.00 -0.03 0.02 0.00 -0.11 0.07 0.00 -0.01 0.01 60 1 -0.01 0.00 -0.01 -0.03 -0.01 -0.06 0.00 -0.01 0.00 61 8 -0.01 -0.01 0.01 -0.01 -0.05 0.03 0.00 0.01 0.00 62 1 0.02 -0.04 0.02 0.00 -0.01 0.03 0.00 0.01 0.00 63 6 -0.01 0.02 0.03 0.09 -0.05 -0.07 0.01 -0.01 -0.01 64 8 0.02 -0.04 0.04 -0.10 0.19 -0.18 -0.01 0.02 -0.02 65 8 0.00 0.00 -0.02 0.01 -0.03 0.08 0.00 0.00 0.01 66 6 -0.02 0.04 -0.03 0.10 -0.18 0.11 0.01 -0.02 0.01 67 1 0.00 0.00 -0.01 -0.05 0.04 0.00 0.00 0.00 0.00 68 1 -0.01 0.03 -0.02 0.04 -0.15 0.08 0.01 -0.02 0.01 69 1 -0.02 0.03 -0.03 0.08 -0.10 0.10 0.01 -0.01 0.01 106 107 108 A A A Frequencies -- 1106.3090 1110.2366 1116.5184 Red. masses -- 4.0493 3.7358 3.7390 Frc consts -- 2.9200 2.7131 2.7463 IR Inten -- 49.5243 14.8928 143.5921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.06 0.08 0.04 2 6 0.03 -0.02 0.00 0.00 0.01 0.00 -0.09 -0.01 0.08 3 6 0.06 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.05 -0.13 4 6 -0.05 0.07 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 5 6 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.06 -0.01 -0.02 -0.01 0.00 0.01 0.17 0.08 -0.18 7 1 -0.10 0.14 0.00 0.01 -0.01 0.00 -0.21 0.16 0.18 8 1 -0.02 -0.11 -0.03 0.00 0.01 0.00 -0.14 -0.31 -0.04 9 1 0.08 -0.02 0.00 -0.02 0.01 0.00 -0.10 -0.18 0.03 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.01 -0.03 11 8 -0.03 -0.01 -0.04 0.00 0.00 0.01 0.08 -0.02 -0.05 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 0.09 13 1 -0.05 0.02 -0.05 0.01 0.00 0.02 -0.03 -0.06 -0.11 14 8 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.14 0.13 0.00 0.01 -0.01 -0.01 0.01 -0.01 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.04 -0.01 17 8 0.02 0.00 -0.02 0.00 0.00 0.00 -0.09 0.00 0.07 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.02 19 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.06 -0.02 -0.06 20 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 0.00 21 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.06 -0.01 -0.07 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.03 23 6 0.07 0.13 -0.01 -0.02 -0.01 0.00 0.01 -0.06 0.01 24 6 0.13 0.01 -0.07 -0.02 0.01 0.02 -0.06 0.04 -0.07 25 6 -0.14 0.01 0.22 0.04 0.00 -0.06 0.00 -0.04 0.02 26 6 0.03 -0.02 -0.07 -0.04 -0.02 0.04 0.12 0.14 -0.12 27 6 -0.06 -0.02 0.12 0.02 -0.01 -0.03 -0.04 0.03 0.00 28 1 0.10 0.29 -0.07 -0.04 0.01 -0.02 0.11 -0.18 0.13 29 1 -0.26 -0.01 0.25 0.16 0.05 -0.07 -0.21 -0.15 0.01 30 1 0.27 0.10 -0.14 -0.15 -0.05 0.05 0.16 0.29 -0.21 31 1 -0.11 -0.13 0.24 0.03 0.02 -0.05 0.02 -0.09 -0.04 32 1 0.06 0.20 -0.10 0.08 0.02 0.07 -0.08 0.06 -0.08 33 8 -0.04 -0.05 0.00 0.01 0.00 0.00 0.03 -0.01 0.04 34 8 -0.08 -0.04 0.05 0.01 0.03 -0.03 0.02 0.01 0.01 35 8 0.07 0.01 -0.14 -0.02 0.00 0.04 -0.01 0.01 0.00 36 1 0.05 0.04 0.00 -0.03 -0.10 0.03 0.00 -0.03 -0.06 37 8 -0.01 -0.02 0.03 0.02 0.02 -0.03 -0.07 -0.11 0.12 38 1 0.10 0.24 -0.13 -0.04 -0.10 0.04 0.08 0.23 -0.08 39 6 0.02 -0.06 -0.01 0.00 0.00 -0.01 -0.02 0.04 0.02 40 8 -0.10 -0.03 0.01 -0.01 0.00 0.00 0.06 0.02 -0.01 41 8 0.02 0.03 0.00 0.01 0.00 0.00 -0.03 -0.02 -0.01 42 6 0.08 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 43 1 0.10 0.02 -0.02 -0.01 0.00 0.00 -0.05 -0.01 0.00 44 1 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.04 0.03 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 46 6 0.05 -0.03 0.00 0.14 -0.01 0.07 -0.01 0.00 -0.01 47 6 -0.07 -0.05 0.01 -0.09 0.07 0.04 0.01 0.08 0.01 48 6 0.01 -0.01 -0.01 0.02 -0.06 -0.07 0.00 -0.01 -0.04 49 6 0.02 0.08 -0.01 0.05 0.29 -0.08 0.01 0.04 -0.01 50 6 0.02 0.01 -0.06 -0.06 -0.17 -0.02 -0.01 -0.01 -0.01 51 1 0.10 -0.05 0.01 0.21 0.02 0.15 0.01 0.01 0.02 52 1 -0.08 -0.07 -0.03 -0.32 -0.32 -0.12 -0.04 -0.04 -0.03 53 1 0.11 0.05 -0.03 0.19 0.34 -0.12 -0.01 0.05 0.00 54 1 -0.07 0.04 0.04 -0.19 -0.26 0.03 -0.02 -0.04 -0.03 55 1 -0.10 -0.07 0.00 -0.15 0.12 0.14 0.02 0.07 0.00 56 8 -0.01 0.02 -0.01 0.02 0.00 -0.05 0.03 -0.02 0.00 57 8 0.03 0.04 -0.01 0.00 -0.01 0.01 -0.03 -0.04 0.02 58 1 0.02 0.02 0.01 0.11 0.11 -0.07 0.06 0.06 -0.05 59 8 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.01 60 1 0.00 0.00 0.00 -0.02 0.00 0.02 0.01 -0.04 0.04 61 8 -0.01 -0.04 0.02 -0.01 -0.14 0.09 0.00 -0.02 0.01 62 1 0.00 -0.06 0.03 0.00 0.14 0.05 0.01 0.04 0.01 63 6 -0.02 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 64 8 0.02 -0.04 0.04 0.03 -0.04 0.04 0.00 -0.01 0.00 65 8 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 66 6 -0.02 0.04 -0.03 -0.02 0.04 -0.03 0.00 0.01 0.00 67 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 68 1 -0.01 0.02 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 69 1 -0.02 0.02 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 109 110 111 A A A Frequencies -- 1118.7073 1120.7443 1123.5911 Red. masses -- 3.5953 3.4996 3.8580 Frc consts -- 2.6511 2.5899 2.8697 IR Inten -- 139.7297 10.0004 16.7944 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.02 0.05 -0.07 -0.03 0.00 0.00 0.00 2 6 0.04 0.00 -0.06 0.04 -0.01 -0.08 0.00 0.00 -0.01 3 6 0.00 -0.03 0.09 0.00 -0.03 0.12 0.00 0.00 0.01 4 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.10 -0.05 0.14 -0.13 -0.05 0.20 -0.01 0.00 0.01 7 1 0.16 -0.12 -0.14 0.23 -0.16 -0.20 0.02 -0.02 -0.01 8 1 0.10 0.22 0.02 0.14 0.30 0.03 0.01 0.03 0.00 9 1 0.06 0.09 -0.03 0.03 0.10 -0.05 -0.01 0.00 -0.01 10 8 -0.04 0.00 0.02 -0.05 0.01 0.03 0.00 0.00 0.00 11 8 -0.04 0.01 0.03 -0.04 0.01 0.05 0.00 0.00 0.01 12 8 -0.01 0.02 -0.06 -0.01 0.03 -0.08 0.00 0.00 0.00 13 1 0.03 0.03 0.07 0.05 0.04 0.10 0.01 0.00 0.01 14 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 16 6 -0.01 0.02 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 17 8 0.05 0.00 -0.04 0.07 0.01 -0.06 0.00 0.00 0.00 18 8 -0.02 0.00 0.01 -0.03 0.00 0.02 0.00 0.00 0.00 19 6 -0.03 0.01 0.04 -0.04 0.02 0.05 0.00 0.00 0.00 20 1 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.05 0.00 0.05 -0.08 0.00 0.07 -0.01 0.00 0.01 22 1 0.02 -0.01 -0.03 0.03 -0.02 -0.05 0.00 0.00 -0.01 23 6 0.03 0.01 0.01 0.03 -0.04 0.02 -0.02 -0.03 -0.01 24 6 0.01 0.01 -0.01 -0.06 0.06 -0.05 -0.04 0.03 -0.03 25 6 -0.01 -0.01 0.01 0.02 -0.05 -0.05 -0.01 -0.03 -0.04 26 6 0.06 0.03 -0.04 0.15 0.12 -0.10 0.05 0.01 0.01 27 6 -0.02 -0.01 0.00 -0.04 0.01 -0.05 -0.01 0.03 -0.02 28 1 0.07 0.01 0.03 0.15 -0.11 0.13 0.01 -0.09 0.04 29 1 -0.12 -0.08 -0.01 -0.19 -0.20 -0.10 -0.06 -0.05 -0.04 30 1 0.13 0.05 -0.05 0.16 0.19 -0.15 0.05 -0.02 0.03 31 1 -0.06 -0.01 0.06 -0.08 -0.05 0.01 0.00 0.01 -0.03 32 1 -0.03 0.06 -0.03 -0.08 0.09 -0.06 0.01 0.03 -0.01 33 8 -0.01 -0.01 -0.01 0.02 -0.02 0.02 0.02 0.00 0.03 34 8 -0.01 -0.01 0.00 0.03 0.01 0.01 0.05 0.02 -0.01 35 8 0.00 0.00 -0.01 -0.03 0.00 0.03 0.00 0.00 0.02 36 1 0.00 -0.03 -0.01 -0.01 -0.02 -0.03 -0.01 -0.04 0.00 37 8 -0.02 -0.03 0.03 -0.06 -0.09 0.10 -0.01 -0.01 0.01 38 1 0.02 0.08 -0.03 0.03 0.15 -0.04 -0.01 -0.01 0.01 39 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.02 0.01 40 8 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 43 1 0.02 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.01 45 1 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 46 6 -0.05 0.02 -0.06 0.01 -0.01 0.02 0.17 -0.08 0.10 47 6 0.08 0.24 0.05 -0.06 -0.09 -0.02 0.02 -0.15 0.03 48 6 -0.09 0.02 -0.14 0.07 -0.04 0.08 -0.05 0.18 -0.13 49 6 0.12 -0.02 0.01 -0.08 0.04 -0.01 0.08 -0.11 0.08 50 6 -0.02 0.06 0.03 0.01 -0.05 -0.03 -0.11 -0.01 0.01 51 1 -0.07 -0.04 -0.13 0.04 0.04 0.09 0.15 -0.04 0.12 52 1 -0.12 0.00 -0.16 0.06 -0.05 0.11 -0.07 0.21 -0.28 53 1 0.04 -0.02 0.02 -0.05 0.06 -0.02 0.26 -0.23 0.04 54 1 -0.05 -0.01 0.01 0.02 -0.04 -0.03 -0.09 0.12 0.07 55 1 0.13 0.18 -0.07 -0.05 -0.03 0.06 -0.24 -0.30 -0.03 56 8 0.08 -0.06 0.01 -0.01 0.02 0.00 -0.12 0.09 -0.06 57 8 -0.10 -0.13 0.07 0.04 0.05 -0.03 0.03 0.07 0.01 58 1 0.28 0.30 -0.22 -0.17 -0.18 0.13 0.31 0.32 -0.18 59 8 -0.01 -0.05 0.03 0.00 0.04 -0.02 0.01 -0.11 0.06 60 1 0.07 -0.28 0.32 -0.04 0.17 -0.18 0.02 -0.15 0.10 61 8 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.05 -0.04 62 1 -0.03 0.12 -0.04 0.03 -0.06 0.03 -0.01 -0.03 -0.03 63 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 64 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.05 0.05 65 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 66 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.05 -0.03 67 1 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.00 68 1 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.04 -0.01 69 1 0.00 0.01 -0.03 0.00 0.00 0.02 -0.01 -0.01 0.00 112 113 114 A A A Frequencies -- 1145.2952 1149.5559 1176.9467 Red. masses -- 3.8394 2.6980 3.8150 Frc consts -- 2.9672 2.1006 3.1136 IR Inten -- 80.0393 26.4670 169.5816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.05 0.12 0.04 0.00 0.01 0.00 2 6 0.07 0.04 0.00 -0.01 -0.08 -0.07 0.04 0.02 -0.01 3 6 -0.03 0.01 -0.08 0.04 0.00 0.19 -0.01 0.00 -0.02 4 6 0.02 -0.03 0.01 -0.08 0.01 -0.02 0.00 -0.01 0.00 5 6 0.00 0.02 0.00 0.03 -0.03 0.00 -0.01 0.00 0.00 6 1 -0.09 -0.01 -0.19 0.18 0.04 0.36 0.00 0.00 -0.03 7 1 -0.09 0.00 0.12 0.07 -0.01 -0.18 -0.07 0.02 0.07 8 1 0.00 0.02 0.02 -0.15 -0.44 -0.08 -0.03 -0.05 0.00 9 1 0.14 0.05 0.00 -0.02 -0.17 -0.10 0.01 0.03 -0.01 10 8 -0.01 -0.02 0.00 0.04 -0.01 -0.01 0.01 -0.02 0.00 11 8 -0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.03 0.00 0.04 12 8 0.01 -0.02 0.06 -0.01 0.04 -0.12 0.00 0.00 0.01 13 1 0.00 -0.04 -0.09 0.04 0.06 0.12 0.01 -0.01 0.02 14 8 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 15 1 -0.03 0.11 -0.10 0.08 -0.28 0.25 -0.02 0.05 -0.05 16 6 0.01 0.01 0.00 0.04 0.04 -0.02 0.01 0.02 0.00 17 8 -0.01 0.00 0.01 -0.10 -0.02 0.09 0.00 -0.01 0.03 18 8 0.00 0.00 0.00 0.05 -0.01 -0.03 0.00 0.00 0.00 19 6 0.00 -0.01 -0.01 0.04 -0.05 -0.09 -0.03 0.00 -0.05 20 1 -0.01 0.01 0.02 0.01 0.08 0.10 -0.16 0.03 0.25 21 1 0.05 0.00 -0.04 0.24 0.02 -0.21 0.25 -0.04 -0.13 22 1 -0.01 0.01 0.04 -0.14 0.06 0.23 0.07 0.01 0.10 23 6 0.23 0.11 0.09 0.03 0.01 0.02 -0.08 -0.03 -0.05 24 6 0.03 0.02 0.07 0.00 0.00 0.01 0.13 0.26 -0.07 25 6 0.01 -0.01 -0.18 0.00 0.00 -0.03 -0.01 -0.10 -0.09 26 6 0.13 -0.06 0.07 0.01 -0.01 0.02 0.05 -0.02 0.05 27 6 -0.19 0.01 0.08 -0.02 -0.01 0.00 0.01 0.05 -0.07 28 1 0.26 0.16 0.07 0.04 0.04 0.01 -0.01 -0.03 0.00 29 1 -0.01 -0.23 -0.38 0.00 -0.04 -0.06 0.13 -0.07 -0.13 30 1 0.26 -0.22 0.18 0.06 -0.07 0.05 -0.37 -0.05 0.05 31 1 -0.24 0.03 0.15 -0.09 0.06 0.06 0.02 -0.14 -0.01 32 1 -0.06 0.21 0.01 -0.01 0.03 0.00 0.08 0.34 -0.08 33 8 -0.11 -0.04 -0.12 -0.02 0.00 -0.02 0.07 -0.09 0.13 34 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.14 -0.08 0.06 35 8 -0.04 -0.01 0.08 -0.01 0.00 0.01 -0.02 0.01 0.05 36 1 -0.07 -0.02 0.16 -0.01 0.00 0.02 -0.04 0.01 0.09 37 8 -0.01 0.02 -0.04 0.00 0.01 -0.01 0.01 0.01 -0.02 38 1 -0.01 0.00 -0.02 -0.03 -0.03 0.00 -0.08 -0.11 0.03 39 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.04 -0.01 40 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 0.01 41 8 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 42 6 0.00 -0.02 0.01 -0.01 0.00 0.00 0.04 -0.03 -0.02 43 1 0.06 0.04 -0.03 -0.01 0.00 0.00 0.22 0.07 0.00 44 1 -0.07 -0.01 0.00 0.01 0.00 0.00 -0.14 0.03 0.05 45 1 0.03 0.05 -0.01 0.01 0.00 0.00 -0.14 0.05 0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 47 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 48 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 50 6 0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.05 -0.06 51 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 0.03 0.02 52 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.00 53 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.06 -0.08 -0.01 54 1 -0.04 -0.02 0.02 0.00 -0.01 0.00 0.00 0.10 0.01 55 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 59 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 61 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.12 0.02 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.02 68 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.08 -0.09 0.09 69 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.16 -0.08 115 116 117 A A A Frequencies -- 1179.3906 1179.7970 1182.3745 Red. masses -- 1.3209 1.2887 1.2553 Frc consts -- 1.0825 1.0569 1.0340 IR Inten -- 8.6259 4.6534 7.8595 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 -0.02 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 0.03 0.07 0.01 0.01 0.02 0.00 0.00 0.00 0.00 9 1 0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 16 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.04 -0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.08 0.03 -0.09 -0.02 0.01 -0.02 0.00 0.00 0.00 20 1 -0.41 0.02 0.57 -0.10 0.00 0.14 -0.01 0.01 0.02 21 1 0.48 -0.13 -0.21 0.11 -0.03 -0.05 0.03 0.00 -0.02 22 1 0.28 -0.02 0.10 0.07 0.00 0.02 0.00 0.00 0.02 23 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 24 6 -0.02 -0.04 0.01 -0.02 -0.03 0.01 0.01 0.01 0.00 25 6 0.00 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 26 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 28 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 -0.03 0.02 0.03 -0.02 0.01 0.02 0.01 0.00 0.00 30 1 0.04 0.02 -0.02 0.04 0.01 -0.01 -0.03 0.00 0.00 31 1 0.02 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.02 0.00 32 1 -0.01 -0.06 0.01 -0.01 -0.05 0.01 0.01 0.01 0.00 33 8 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 34 8 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 35 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.05 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.13 43 1 0.00 -0.01 0.01 -0.03 -0.01 0.00 -0.45 -0.05 -0.25 44 1 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.30 -0.19 -0.22 45 1 -0.03 -0.01 0.01 0.02 -0.01 0.00 0.69 0.17 -0.16 46 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 47 6 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 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 51 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 53 1 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 54 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 55 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 64 8 -0.01 -0.01 0.00 0.04 0.03 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.03 0.02 0.01 -0.10 -0.07 -0.02 0.00 0.00 0.00 67 1 -0.07 -0.01 -0.05 0.25 0.01 0.19 -0.01 0.00 -0.01 68 1 -0.10 0.09 -0.08 0.37 -0.30 0.26 -0.01 0.01 -0.01 69 1 0.04 -0.17 0.11 -0.14 0.60 -0.38 0.00 -0.01 0.01 118 119 120 A A A Frequencies -- 1194.0398 1196.8513 1205.6584 Red. masses -- 1.8519 1.4368 1.3863 Frc consts -- 1.5556 1.2126 1.1873 IR Inten -- 181.9811 5.4310 9.3081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.13 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.17 0.05 0.16 -0.03 -0.01 -0.02 0.00 0.00 0.00 7 1 0.09 0.00 -0.11 0.02 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.01 -0.03 -0.02 0.02 0.04 0.00 0.00 0.00 0.00 9 1 -0.11 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 13 1 -0.01 0.04 0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.07 0.07 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 -0.03 -0.09 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.27 -0.24 0.13 0.00 0.02 0.01 0.00 0.00 0.00 21 1 -0.18 -0.21 0.27 0.03 0.01 -0.02 0.00 0.00 0.00 22 1 0.49 -0.11 -0.47 -0.02 0.00 0.03 0.00 0.00 -0.01 23 6 0.01 0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 24 6 0.02 0.02 0.00 0.01 0.03 -0.01 -0.01 -0.01 0.00 25 6 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.03 0.02 -0.01 0.01 0.00 0.00 0.00 27 6 -0.03 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 0.00 28 1 0.01 0.03 0.00 -0.02 0.17 -0.10 0.00 -0.01 0.00 29 1 0.06 -0.02 -0.06 0.04 0.01 -0.01 -0.01 0.00 0.01 30 1 -0.01 -0.03 0.05 -0.03 0.00 0.00 0.01 0.00 0.00 31 1 -0.05 0.02 0.04 -0.04 -0.01 0.04 0.00 0.01 0.00 32 1 0.01 0.05 0.00 0.03 0.06 0.00 -0.01 -0.02 0.00 33 8 -0.01 -0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 34 8 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 -0.01 -0.01 37 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 0.00 -0.10 0.02 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.05 0.12 -0.02 0.00 0.00 0.00 43 1 -0.02 0.00 -0.01 -0.50 -0.27 0.14 0.00 0.00 0.00 44 1 0.00 -0.01 -0.01 0.68 0.03 -0.07 0.00 0.00 0.00 45 1 0.03 0.00 -0.01 0.04 -0.29 0.02 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.04 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 50 6 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 51 1 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.06 -0.08 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 53 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.01 0.00 54 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.03 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.07 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.03 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.11 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.60 -0.32 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.33 0.43 69 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.04 0.35 121 122 123 A A A Frequencies -- 1211.6832 1234.4241 1238.2659 Red. masses -- 2.2457 1.2804 1.2954 Frc consts -- 1.9426 1.1496 1.1703 IR Inten -- 126.7277 0.9471 63.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.01 0.02 -0.06 -0.01 0.00 -0.01 0.00 2 6 0.18 0.01 -0.07 -0.03 -0.05 0.00 0.02 -0.01 -0.01 3 6 -0.03 0.02 0.02 -0.03 0.00 0.05 -0.01 0.00 0.02 4 6 -0.01 -0.06 -0.02 0.03 0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.05 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.00 6 1 0.11 0.05 -0.05 0.47 0.12 0.24 0.13 0.04 0.11 7 1 -0.31 0.09 0.26 -0.31 0.25 0.28 -0.11 0.07 0.10 8 1 -0.16 -0.34 -0.01 -0.01 0.02 0.04 -0.01 -0.01 0.01 9 1 0.24 0.06 -0.04 -0.01 -0.10 -0.01 -0.02 -0.07 -0.03 10 8 0.02 -0.06 0.00 -0.01 0.03 -0.01 0.00 0.01 0.00 11 8 -0.12 0.03 0.08 0.02 0.00 -0.02 0.01 0.00 0.02 12 8 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 -0.01 13 1 0.04 -0.02 -0.01 0.02 0.03 0.14 0.01 0.01 0.08 14 8 0.01 -0.01 -0.01 0.02 -0.03 0.00 0.01 -0.01 0.00 15 1 -0.06 0.21 -0.20 -0.11 0.38 -0.35 -0.04 0.13 -0.12 16 6 -0.01 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 -0.03 -0.05 0.01 0.03 0.03 -0.01 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.04 0.08 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 20 1 -0.13 -0.19 0.00 0.04 0.07 0.01 0.01 0.01 0.00 21 1 -0.20 -0.14 0.23 0.09 0.05 -0.09 0.01 0.01 -0.01 22 1 0.29 -0.06 -0.35 -0.08 0.01 0.11 -0.01 0.00 0.02 23 6 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.03 24 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.03 0.03 25 6 0.01 0.01 0.02 0.02 0.01 0.00 -0.07 -0.03 -0.01 26 6 0.00 0.00 -0.04 -0.01 0.00 -0.01 0.02 -0.01 0.05 27 6 0.03 -0.02 -0.03 0.00 -0.01 0.03 -0.03 0.02 -0.06 28 1 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.04 -0.03 0.04 29 1 -0.10 -0.02 0.05 -0.13 -0.10 -0.02 0.44 0.31 0.06 30 1 0.04 -0.03 -0.01 0.06 -0.14 0.08 -0.17 0.39 -0.20 31 1 -0.01 0.01 0.02 -0.04 0.09 0.05 0.00 -0.17 -0.03 32 1 -0.02 -0.04 0.00 -0.03 0.01 -0.02 0.10 -0.03 0.07 33 8 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 34 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.02 0.00 -0.06 0.01 0.00 -0.06 -0.05 -0.01 0.21 37 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 38 1 -0.02 -0.05 0.04 -0.07 -0.11 0.06 0.12 0.27 -0.17 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.06 -0.03 0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 44 1 0.08 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 45 1 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.03 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 50 6 0.00 -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 0.01 0.01 -0.02 -0.02 -0.03 52 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.03 0.08 53 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 54 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.04 0.00 55 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.10 -0.15 -0.16 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 58 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.15 0.17 -0.10 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 60 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.04 0.05 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 62 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.02 -0.02 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 124 125 126 A A A Frequencies -- 1238.8356 1255.7741 1289.7768 Red. masses -- 1.2800 1.2450 1.2465 Frc consts -- 1.1574 1.1568 1.2217 IR Inten -- 20.6350 17.7914 56.1513 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.04 0.01 0.04 0.00 0.00 -0.01 -0.06 -0.02 -0.03 7 1 -0.04 0.02 0.04 0.01 0.00 -0.01 -0.04 0.02 0.04 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.01 9 1 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.04 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.01 -0.02 -0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.01 0.05 -0.04 0.00 -0.01 0.01 -0.02 0.06 -0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 8 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 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 21 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.01 24 6 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.02 -0.02 25 6 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 26 6 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.04 -0.02 0.08 27 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.06 0.02 28 1 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.19 0.28 -0.26 29 1 0.17 0.11 0.02 -0.03 -0.06 -0.03 -0.01 -0.21 -0.21 30 1 -0.06 0.14 -0.08 0.02 -0.06 0.03 0.26 0.33 -0.13 31 1 0.00 -0.06 -0.01 0.00 0.03 0.01 -0.04 0.54 -0.14 32 1 0.04 0.00 0.02 -0.02 0.03 -0.03 -0.04 0.05 -0.03 33 8 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.03 34 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 1 -0.02 0.00 0.09 0.00 0.01 0.01 -0.02 0.00 0.07 37 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 38 1 0.04 0.10 -0.06 -0.02 -0.05 0.03 0.14 0.30 -0.19 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 43 1 0.01 0.01 0.00 0.02 0.00 0.01 0.06 0.04 -0.02 44 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 0.01 45 1 -0.01 0.00 0.00 -0.03 -0.01 0.01 0.01 0.04 -0.01 46 6 0.01 -0.02 0.00 0.03 -0.04 0.02 0.00 0.00 0.00 47 6 -0.02 0.00 0.04 0.05 -0.02 -0.03 0.00 0.00 0.00 48 6 -0.05 0.06 -0.05 -0.05 -0.04 0.03 0.00 0.00 0.00 49 6 0.05 0.00 0.01 0.02 0.01 -0.01 0.00 -0.01 0.00 50 6 -0.02 0.02 0.00 -0.01 0.04 -0.01 0.00 0.00 0.00 51 1 0.07 -0.01 0.04 0.08 0.00 0.09 0.01 0.02 0.03 52 1 0.06 0.19 -0.13 0.40 0.27 0.21 -0.04 -0.04 0.00 53 1 -0.17 0.02 0.07 -0.37 0.37 0.06 -0.01 0.00 0.01 54 1 -0.04 -0.10 -0.06 -0.04 -0.33 -0.22 0.04 0.00 -0.04 55 1 0.26 0.36 0.40 0.02 -0.08 -0.09 -0.01 -0.01 -0.01 56 8 0.01 0.00 -0.01 -0.03 0.03 -0.01 0.00 0.00 0.00 57 8 0.02 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 58 1 -0.38 -0.42 0.25 0.04 0.05 -0.03 0.01 0.01 -0.01 59 8 0.01 -0.04 0.02 -0.01 0.01 -0.03 0.00 0.00 0.00 60 1 -0.02 0.02 -0.03 0.08 -0.21 0.23 -0.01 0.03 -0.03 61 8 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 62 1 -0.02 0.07 -0.03 0.03 0.31 -0.03 0.00 0.04 -0.01 63 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 64 8 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 65 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 67 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 68 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.00 0.00 69 1 0.00 0.00 0.02 -0.01 0.00 0.03 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1295.3212 1296.4499 1304.5520 Red. masses -- 1.7260 1.2852 1.9757 Frc consts -- 1.7063 1.2727 1.9810 IR Inten -- 81.7907 135.6502 127.0971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.01 -0.03 -0.01 0.01 -0.01 0.02 0.00 2 6 0.02 0.02 0.03 0.01 0.01 0.01 0.03 0.02 0.02 3 6 0.06 0.00 -0.03 0.02 0.00 -0.01 -0.01 0.01 -0.04 4 6 -0.01 0.04 0.01 0.00 0.02 0.01 0.01 -0.01 0.00 5 6 0.01 -0.08 -0.02 0.00 -0.03 -0.01 0.01 0.00 0.00 6 1 -0.23 -0.05 0.30 -0.09 -0.02 0.12 -0.02 0.02 0.21 7 1 -0.12 -0.08 0.21 -0.04 -0.03 0.08 0.01 -0.09 0.04 8 1 0.20 0.38 0.04 0.08 0.15 0.02 0.02 0.04 -0.01 9 1 -0.18 -0.20 -0.05 -0.07 -0.08 -0.02 -0.08 -0.15 -0.03 10 8 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 13 1 0.04 0.02 0.26 0.02 0.01 0.11 0.05 0.02 0.28 14 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 -0.04 0.13 -0.12 -0.01 0.04 -0.04 0.02 -0.07 0.06 16 6 0.06 0.13 0.00 0.02 0.05 0.00 -0.01 -0.02 0.00 17 8 -0.07 -0.07 0.02 -0.03 -0.03 0.01 0.01 0.01 0.00 18 8 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.05 0.03 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 20 1 -0.08 -0.12 0.03 -0.03 -0.05 0.01 0.01 0.01 -0.02 21 1 -0.17 -0.08 0.14 -0.07 -0.03 0.05 0.01 0.01 -0.01 22 1 0.01 0.02 -0.07 0.00 0.01 -0.03 -0.01 0.00 0.01 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 24 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.00 26 6 0.01 0.00 0.00 0.01 0.01 -0.02 -0.06 -0.04 0.06 27 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 28 1 -0.03 0.00 -0.02 -0.01 -0.01 0.00 0.15 -0.39 0.27 29 1 -0.08 0.02 0.06 0.02 0.01 0.01 -0.16 -0.25 -0.19 30 1 -0.06 -0.04 0.01 -0.03 -0.07 0.03 0.10 0.19 -0.07 31 1 0.05 -0.07 -0.04 0.02 -0.08 0.01 0.08 -0.02 -0.09 32 1 0.02 -0.01 0.01 -0.04 0.02 -0.03 -0.09 0.02 -0.05 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 34 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 36 1 0.02 0.00 -0.07 -0.01 0.02 0.03 0.01 0.01 -0.05 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 38 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.13 0.28 -0.18 39 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 0.17 -0.01 40 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.06 -0.13 0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 42 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.05 0.06 -0.01 43 1 0.03 0.02 -0.01 0.03 0.01 0.00 -0.26 -0.18 0.07 44 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.09 0.03 -0.05 45 1 0.02 0.02 -0.01 -0.01 0.00 0.00 -0.07 -0.17 0.07 46 6 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 -0.01 -0.01 47 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 48 6 -0.01 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 49 6 0.00 0.04 0.00 0.01 -0.07 0.01 0.00 0.00 0.00 50 6 0.01 -0.03 -0.01 -0.02 0.06 0.01 0.00 0.01 0.00 51 1 -0.04 0.12 0.09 0.06 -0.23 -0.17 0.02 -0.02 -0.01 52 1 0.19 0.15 0.02 -0.34 -0.27 -0.03 -0.01 -0.01 0.00 53 1 0.08 -0.04 -0.02 -0.16 0.10 0.03 0.00 0.01 -0.01 54 1 -0.07 0.13 0.16 0.11 -0.24 -0.30 0.04 -0.02 -0.05 55 1 0.08 0.02 -0.01 -0.15 -0.04 0.02 0.00 0.00 0.00 56 8 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.03 -0.03 0.02 0.05 0.06 -0.03 0.00 0.00 0.00 59 8 -0.01 0.00 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 60 1 0.05 -0.16 0.17 -0.10 0.29 -0.31 0.00 0.01 -0.01 61 8 0.00 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 62 1 0.01 -0.20 0.04 0.00 0.37 -0.07 0.01 0.01 0.01 63 6 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.02 64 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 67 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 68 1 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.02 -0.03 69 1 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 130 131 132 A A A Frequencies -- 1313.8887 1314.0156 1322.9238 Red. masses -- 1.5921 1.3565 1.3422 Frc consts -- 1.6194 1.3799 1.3840 IR Inten -- 181.5224 17.3659 74.1689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.03 -0.04 0.00 2 6 0.09 0.03 0.04 0.02 0.01 0.01 0.02 -0.01 0.00 3 6 -0.07 0.03 -0.09 -0.02 0.01 -0.02 -0.09 0.00 -0.01 4 6 0.03 -0.03 -0.02 0.01 -0.01 0.00 0.01 -0.03 0.02 5 6 0.01 0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 -0.02 6 1 0.18 0.10 0.27 0.04 0.02 0.08 0.40 0.10 -0.24 7 1 0.12 -0.07 -0.09 0.02 -0.02 -0.01 0.20 0.55 -0.49 8 1 0.02 0.05 -0.01 0.01 0.01 0.00 0.09 0.22 0.05 9 1 -0.04 -0.33 -0.06 -0.01 -0.09 -0.02 0.17 -0.04 0.01 10 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 11 8 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 0.02 12 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 13 1 0.16 0.00 0.55 0.04 0.00 0.15 0.05 -0.02 0.06 14 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.02 15 1 0.06 -0.24 0.22 0.02 -0.06 0.05 0.02 -0.06 0.07 16 6 -0.03 -0.07 0.00 -0.01 -0.02 0.00 0.04 0.08 0.00 17 8 0.03 0.03 -0.01 0.01 0.01 0.00 -0.04 -0.04 0.01 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.03 0.02 -0.01 20 1 0.04 0.06 -0.01 0.01 0.02 0.00 -0.04 -0.06 0.03 21 1 0.08 0.04 -0.07 0.02 0.01 -0.02 -0.09 -0.05 0.07 22 1 0.00 -0.01 0.02 0.00 0.00 0.01 -0.02 0.02 -0.01 23 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 27 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 28 1 -0.21 0.13 -0.20 -0.02 0.01 -0.01 0.10 0.01 0.06 29 1 -0.12 0.03 0.10 0.01 0.02 0.01 0.07 -0.02 -0.06 30 1 -0.07 0.02 -0.02 0.01 -0.01 0.00 0.06 0.00 0.00 31 1 0.03 0.07 -0.08 0.02 -0.01 -0.02 -0.01 0.00 0.02 32 1 -0.02 0.00 -0.01 0.08 -0.01 0.05 0.00 0.00 0.00 33 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.00 -0.06 0.00 0.01 -0.01 -0.01 0.00 0.04 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 39 6 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 40 8 0.02 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 41 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.09 0.06 -0.02 0.00 0.01 -0.01 -0.02 -0.01 0.01 44 1 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.03 0.05 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 46 6 0.00 0.03 0.03 -0.02 -0.08 -0.10 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.01 0.01 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 -0.01 0.01 -0.01 0.03 -0.05 0.02 0.00 0.00 0.00 50 6 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 0.00 0.00 51 1 -0.03 -0.15 -0.16 0.05 0.54 0.56 0.01 0.00 0.00 52 1 0.06 0.06 -0.03 -0.19 -0.21 0.09 0.00 0.00 0.00 53 1 0.04 -0.02 -0.02 -0.14 0.14 0.04 0.00 -0.01 0.00 54 1 0.06 -0.01 -0.07 -0.19 0.06 0.24 0.00 0.00 0.00 55 1 0.00 0.01 0.02 0.00 -0.03 -0.06 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 60 1 0.01 -0.03 0.03 -0.03 0.12 -0.12 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 62 1 0.01 -0.04 0.01 0.00 0.17 -0.03 0.00 0.00 0.00 63 6 -0.01 -0.01 -0.01 0.04 0.02 -0.03 0.00 0.00 0.01 64 8 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.01 65 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.01 -0.03 0.05 0.00 0.01 -0.01 69 1 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.01 133 134 135 A A A Frequencies -- 1325.8199 1332.7504 1336.2340 Red. masses -- 1.3685 2.9444 1.6093 Frc consts -- 1.4173 3.0814 1.6930 IR Inten -- 31.5514 211.0570 265.3722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.03 0.01 2 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.02 0.01 3 6 0.00 0.01 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 4 6 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.01 0.01 0.07 0.05 0.01 -0.03 -0.12 -0.03 0.09 7 1 0.00 -0.12 0.06 0.02 -0.03 -0.01 -0.05 0.02 0.05 8 1 -0.01 -0.01 -0.01 -0.03 -0.05 0.00 0.06 0.11 0.01 9 1 -0.04 0.02 0.01 -0.03 0.06 0.01 0.07 -0.18 -0.03 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 11 8 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.00 0.10 0.00 0.00 -0.02 0.00 0.01 0.04 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.05 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 18 8 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 -0.02 -0.01 0.01 20 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.04 -0.01 21 1 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.05 0.03 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 23 6 0.02 0.01 -0.01 0.04 0.00 0.01 -0.09 -0.04 0.00 24 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 25 6 -0.03 -0.03 0.01 -0.01 -0.02 -0.02 0.01 0.04 0.03 26 6 -0.03 0.07 -0.10 0.05 0.00 0.02 -0.06 -0.01 -0.01 27 6 0.01 -0.06 0.04 -0.03 -0.02 0.00 0.05 0.07 -0.01 28 1 -0.19 -0.08 -0.09 -0.22 -0.01 -0.13 0.58 0.27 0.24 29 1 0.62 0.08 -0.23 -0.19 0.13 0.23 0.18 -0.21 -0.31 30 1 0.38 -0.12 0.03 -0.18 0.03 -0.01 0.21 -0.05 0.02 31 1 0.03 0.15 -0.06 0.00 0.12 -0.09 -0.06 -0.17 0.23 32 1 0.04 0.12 0.00 0.04 -0.05 0.04 -0.03 -0.01 -0.03 33 8 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 34 8 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 35 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 36 1 -0.08 -0.03 0.32 0.04 0.01 -0.14 -0.04 -0.02 0.14 37 8 -0.01 0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.00 38 1 -0.10 -0.23 0.17 0.00 -0.01 0.01 0.02 0.04 -0.03 39 6 0.00 0.04 -0.01 0.00 0.01 -0.01 -0.01 -0.06 0.02 40 8 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.02 0.05 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 43 1 -0.06 -0.04 0.01 0.00 -0.01 0.01 0.09 0.06 -0.02 44 1 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 45 1 -0.02 -0.03 0.02 -0.02 -0.01 0.01 0.03 0.05 -0.02 46 6 0.01 0.00 -0.01 0.07 -0.06 -0.07 0.02 -0.01 -0.01 47 6 0.00 0.00 0.00 -0.01 0.01 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 -0.04 0.04 0.00 0.00 0.01 50 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 51 1 0.01 -0.02 -0.02 0.25 -0.12 -0.01 0.06 -0.04 -0.02 52 1 0.01 0.01 0.00 -0.03 -0.01 -0.06 0.01 0.01 -0.02 53 1 0.02 -0.11 0.02 -0.05 0.29 0.01 -0.02 0.04 0.01 54 1 -0.02 0.02 0.03 -0.17 0.02 0.15 -0.01 0.05 0.04 55 1 0.01 0.00 0.00 0.03 -0.01 -0.05 0.01 0.00 -0.02 56 8 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 -0.03 0.03 -0.01 0.04 -0.05 0.00 -0.01 0.01 61 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 62 1 -0.04 -0.04 -0.02 0.03 0.29 -0.04 -0.01 0.08 -0.02 63 6 -0.01 0.01 0.03 -0.10 0.06 0.28 -0.03 0.02 0.07 64 8 0.00 0.00 -0.02 0.01 0.02 -0.18 0.00 0.00 -0.05 65 8 0.00 0.00 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 66 6 0.00 0.00 0.01 0.02 -0.05 0.10 0.00 -0.01 0.03 67 1 -0.01 0.00 0.00 -0.09 0.02 0.01 -0.02 0.00 0.00 68 1 -0.01 0.02 -0.04 -0.05 0.21 -0.34 -0.01 0.05 -0.09 69 1 0.00 0.01 -0.03 0.04 0.10 -0.26 0.01 0.02 -0.07 136 137 138 A A A Frequencies -- 1341.9442 1344.2562 1347.0663 Red. masses -- 1.5428 1.4102 1.3359 Frc consts -- 1.6370 1.5014 1.4283 IR Inten -- 158.2204 6.0238 32.2503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.03 -0.05 0.03 0.02 -0.01 0.01 0.00 2 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 3 6 0.06 0.00 0.04 0.03 0.00 0.01 0.00 0.00 0.00 4 6 -0.03 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 5 6 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.35 -0.09 -0.03 -0.18 -0.04 0.02 -0.03 -0.01 0.01 7 1 -0.07 0.52 -0.22 -0.03 0.19 -0.06 -0.01 0.02 0.00 8 1 0.11 0.21 0.04 0.07 0.13 0.02 0.02 0.03 0.00 9 1 -0.07 -0.20 -0.07 -0.04 -0.13 -0.04 -0.01 -0.02 0.00 10 8 0.04 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.01 -0.11 0.01 -0.01 -0.02 0.01 0.00 0.00 14 8 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.16 -0.13 -0.01 0.05 -0.04 0.00 0.00 0.00 16 6 -0.03 -0.09 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 17 8 0.03 0.04 -0.01 0.02 0.02 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.04 0.05 -0.03 0.02 0.02 -0.01 0.00 0.00 0.00 21 1 0.08 0.04 -0.06 0.04 0.02 -0.03 0.00 0.00 0.00 22 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.05 0.03 0.00 -0.04 -0.03 -0.01 -0.02 -0.01 0.00 24 6 0.00 -0.01 0.00 -0.01 0.02 0.02 0.01 0.01 0.00 25 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.02 -0.02 -0.01 26 6 -0.02 0.01 -0.01 0.07 0.02 -0.01 0.03 0.01 -0.01 27 6 -0.01 0.00 -0.01 -0.01 -0.05 0.03 0.00 -0.02 0.02 28 1 -0.39 -0.22 -0.13 0.33 0.24 0.08 0.15 0.10 0.04 29 1 0.03 0.01 -0.02 -0.04 0.14 0.19 0.03 0.08 0.07 30 1 0.05 -0.05 0.03 -0.14 0.00 0.00 -0.02 0.00 0.00 31 1 0.05 -0.20 -0.02 -0.03 0.46 -0.11 -0.01 0.20 -0.05 32 1 -0.11 0.16 -0.07 0.24 -0.29 0.15 0.17 -0.06 0.09 33 8 0.00 0.00 0.03 0.00 0.00 -0.04 -0.01 0.00 -0.02 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 36 1 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.03 37 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 38 1 0.01 0.02 -0.02 -0.06 -0.14 0.10 -0.03 -0.06 0.04 39 6 0.00 -0.01 0.00 0.01 0.06 -0.01 0.00 0.03 -0.01 40 8 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.01 -0.02 0.00 41 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 43 1 0.00 0.00 0.00 -0.06 -0.04 0.02 -0.06 -0.03 0.00 44 1 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 45 1 0.01 0.01 0.00 -0.03 -0.05 0.02 -0.01 -0.02 0.01 46 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.05 0.01 47 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 48 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.02 49 6 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.05 50 6 -0.01 -0.01 0.00 0.02 0.04 0.02 -0.03 -0.07 -0.06 51 1 -0.01 0.02 0.00 0.05 -0.05 0.00 -0.11 0.04 -0.07 52 1 0.01 0.02 -0.03 -0.02 -0.05 0.11 0.04 0.17 -0.32 53 1 0.01 0.06 -0.01 0.00 -0.20 0.01 0.04 0.46 -0.04 54 1 0.03 0.07 0.02 -0.13 -0.25 -0.04 0.23 0.50 0.09 55 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.03 0.04 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 60 1 0.00 -0.01 0.01 -0.01 0.03 -0.03 0.02 -0.05 0.05 61 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 62 1 0.00 0.04 -0.01 0.00 -0.16 0.02 0.01 0.37 -0.05 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 67 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 68 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.04 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 139 140 141 A A A Frequencies -- 1359.4155 1363.2816 1383.3284 Red. masses -- 1.2936 1.3096 1.5341 Frc consts -- 1.4084 1.4340 1.7296 IR Inten -- 10.8976 6.6989 14.7500 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 -0.10 0.02 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.05 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.21 0.04 -0.21 7 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.10 -0.25 0.30 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.36 0.02 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.39 -0.14 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.17 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.17 0.15 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 23 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.02 -0.01 0.02 24 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.01 25 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.05 26 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.05 0.02 0.01 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 28 1 -0.02 0.03 -0.03 0.00 0.03 -0.01 -0.11 -0.02 -0.05 29 1 0.00 0.03 0.04 -0.03 -0.01 0.01 -0.04 0.17 0.19 30 1 0.05 -0.02 0.01 -0.09 0.00 0.00 0.29 -0.04 0.06 31 1 0.00 -0.06 0.02 0.00 0.03 -0.01 -0.08 -0.09 0.15 32 1 0.14 -0.09 0.07 -0.03 -0.01 -0.02 0.09 -0.06 0.07 33 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 -0.02 0.03 0.01 0.00 0.02 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 36 1 0.00 -0.01 0.00 -0.01 0.00 0.04 0.05 0.02 -0.18 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 38 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.08 -0.06 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 1 0.02 0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.02 0.00 44 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 45 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 46 6 0.01 -0.03 -0.06 0.03 0.03 0.02 0.00 0.00 0.01 47 6 -0.01 0.00 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 48 6 0.01 0.00 -0.01 -0.01 0.01 -0.05 0.00 0.00 -0.01 49 6 -0.02 0.03 -0.03 0.09 0.02 0.01 0.00 0.00 0.00 50 6 -0.09 0.01 0.08 -0.06 -0.07 -0.04 0.01 0.00 -0.01 51 1 0.11 0.20 0.24 -0.18 0.02 -0.13 -0.02 -0.03 -0.04 52 1 0.04 0.02 -0.01 -0.04 -0.31 0.59 0.00 -0.04 0.08 53 1 0.21 -0.10 -0.08 -0.42 -0.15 0.18 -0.01 0.03 0.00 54 1 0.67 0.06 -0.53 0.21 0.39 0.02 -0.05 -0.01 0.03 55 1 0.09 0.02 -0.04 0.13 -0.03 -0.08 0.02 0.00 0.00 56 8 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 58 1 0.01 0.01 -0.01 -0.04 -0.05 0.03 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 60 1 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 61 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 -0.01 -0.05 0.00 -0.03 0.03 -0.03 0.02 -0.01 0.02 63 6 -0.01 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 64 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 69 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1384.3633 1395.2306 1399.9775 Red. masses -- 1.4117 1.5017 1.3291 Frc consts -- 1.5941 1.7224 1.5348 IR Inten -- 13.9017 80.8164 4.4970 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.05 -0.02 -0.01 0.01 -0.01 0.00 2 6 0.01 0.00 0.00 0.01 0.02 0.02 0.00 0.01 0.01 3 6 0.02 0.01 -0.02 0.02 0.00 -0.03 0.00 0.00 -0.01 4 6 -0.03 -0.02 0.02 -0.02 -0.02 0.02 -0.01 0.00 0.00 5 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 1 -0.08 -0.01 0.11 -0.11 -0.03 0.13 -0.03 -0.01 0.03 7 1 0.04 0.10 -0.12 0.03 0.09 -0.11 0.01 0.02 -0.02 8 1 -0.07 -0.15 -0.01 -0.08 -0.16 -0.01 -0.02 -0.04 0.00 9 1 -0.10 0.10 0.02 -0.13 -0.07 -0.01 -0.02 -0.05 -0.01 10 8 -0.02 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.09 0.00 0.01 0.05 -0.01 0.00 0.00 14 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.07 -0.06 -0.01 0.05 -0.04 0.00 0.01 -0.01 16 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 17 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 21 1 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.05 -0.01 -0.01 -0.09 0.04 0.01 -0.05 0.03 24 6 -0.04 0.08 -0.01 0.03 -0.02 0.03 0.00 0.01 0.01 25 6 0.01 -0.05 -0.04 -0.02 -0.04 -0.07 0.00 -0.01 -0.01 26 6 -0.08 0.01 0.01 -0.04 0.01 0.01 -0.01 0.00 0.00 27 6 0.00 0.00 0.01 0.04 0.05 -0.01 0.01 0.03 -0.01 28 1 -0.02 -0.16 0.07 0.02 0.33 -0.14 -0.06 0.16 -0.10 29 1 -0.04 0.04 0.07 -0.02 0.26 0.24 -0.03 0.04 0.07 30 1 0.48 0.03 0.00 0.34 0.01 0.02 0.07 -0.02 0.01 31 1 0.10 -0.16 -0.06 -0.19 -0.04 0.33 -0.07 -0.07 0.14 32 1 0.48 -0.35 0.28 -0.27 0.21 -0.12 -0.07 -0.06 -0.03 33 8 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.00 34 8 -0.02 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 35 8 0.01 0.00 0.02 0.00 0.01 0.02 0.00 0.00 0.00 36 1 0.06 0.01 -0.21 0.06 0.02 -0.21 0.00 0.01 0.01 37 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 0.07 -0.04 0.01 0.01 0.00 0.01 0.01 -0.01 39 6 -0.01 -0.05 0.02 0.01 0.06 -0.03 0.00 0.04 -0.02 40 8 0.01 0.02 0.00 -0.01 -0.03 0.01 -0.01 -0.02 0.00 41 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.00 43 1 0.05 0.04 -0.02 -0.06 -0.05 0.02 -0.04 -0.03 0.01 44 1 0.04 0.00 0.01 -0.06 0.00 -0.02 -0.02 0.00 0.00 45 1 0.03 0.04 -0.02 -0.04 -0.05 0.03 -0.02 -0.02 0.01 46 6 -0.01 0.01 0.02 0.03 -0.01 0.00 -0.08 0.04 0.01 47 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.02 0.02 48 6 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.06 49 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.06 0.01 -0.03 50 6 0.01 0.01 -0.03 0.01 0.01 0.01 -0.01 -0.04 0.00 51 1 0.03 -0.10 -0.07 -0.24 0.09 -0.07 0.68 -0.25 0.20 52 1 0.00 -0.05 0.11 0.03 -0.04 0.14 -0.09 0.06 -0.25 53 1 -0.05 0.02 0.01 0.12 0.11 -0.05 -0.32 -0.11 0.09 54 1 -0.08 0.00 0.05 -0.03 -0.08 -0.02 0.04 0.18 0.09 55 1 0.02 0.00 0.00 0.04 0.05 0.05 0.00 -0.12 -0.17 56 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.03 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 60 1 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.02 61 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 62 1 0.03 0.01 0.01 0.02 -0.01 0.02 -0.01 -0.13 0.02 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 68 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.02 69 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 145 146 147 A A A Frequencies -- 1405.5804 1405.9639 1411.3855 Red. masses -- 1.3636 1.2943 1.3394 Frc consts -- 1.5873 1.5074 1.5720 IR Inten -- 2.7990 27.0511 30.8369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 -0.05 -0.07 -0.03 -0.02 -0.03 -0.02 0.00 0.01 0.00 3 6 0.03 0.03 -0.07 0.01 0.02 -0.03 0.00 -0.01 0.01 4 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.04 0.38 0.00 0.02 0.15 0.00 -0.01 -0.06 7 1 0.02 0.06 -0.06 0.00 0.03 -0.02 0.01 -0.03 0.00 8 1 0.04 0.06 0.01 0.02 0.04 0.01 -0.01 -0.03 0.00 9 1 0.46 0.46 0.14 0.16 0.25 0.07 0.00 -0.13 -0.03 10 8 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 11 8 0.01 0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.03 0.09 0.01 0.00 0.06 -0.02 0.00 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.02 -0.02 16 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 -0.06 0.02 -0.04 0.02 -0.03 0.04 -0.05 0.03 24 6 0.00 0.02 0.00 0.01 -0.07 0.00 -0.01 0.05 -0.01 25 6 0.01 0.00 0.01 -0.01 0.01 -0.04 0.01 0.01 0.05 26 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 27 6 -0.04 0.04 0.01 -0.01 -0.02 0.02 -0.01 0.03 0.00 28 1 -0.03 0.26 -0.15 0.16 -0.06 0.11 -0.14 0.17 -0.16 29 1 -0.02 -0.05 -0.02 0.02 0.14 0.07 0.03 -0.19 -0.16 30 1 0.00 -0.07 0.04 0.03 0.02 0.00 -0.10 -0.04 0.00 31 1 0.22 -0.22 -0.24 0.09 0.10 -0.16 0.04 -0.18 0.00 32 1 -0.07 -0.15 -0.03 0.02 0.49 0.00 -0.02 -0.42 -0.01 33 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 35 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 36 1 -0.02 0.00 0.06 0.05 0.01 -0.19 -0.05 -0.01 0.18 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.03 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 39 6 0.01 0.03 -0.02 0.00 -0.02 0.01 0.00 0.04 -0.02 40 8 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 43 1 -0.03 -0.02 0.01 0.02 0.01 0.00 -0.04 -0.03 0.00 44 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 45 1 -0.02 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 46 6 0.02 -0.01 0.00 -0.04 0.02 0.01 -0.02 0.01 0.02 47 6 0.01 0.01 0.00 -0.03 -0.03 -0.01 -0.05 -0.05 -0.02 48 6 -0.01 -0.01 0.01 0.01 0.02 -0.03 0.02 0.03 -0.03 49 6 0.01 0.01 0.00 -0.03 -0.01 0.01 -0.04 -0.02 0.02 50 6 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 51 1 -0.13 0.06 -0.03 0.34 -0.16 0.07 0.10 -0.08 -0.01 52 1 -0.01 0.04 -0.08 0.01 -0.10 0.22 0.01 -0.08 0.19 53 1 -0.05 -0.02 0.02 0.14 0.08 -0.06 0.22 0.16 -0.08 54 1 -0.02 -0.01 0.01 0.02 0.02 0.01 -0.08 -0.03 0.06 55 1 -0.15 -0.05 0.03 0.43 0.13 -0.09 0.55 0.21 -0.07 56 8 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.01 57 8 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.03 58 1 -0.03 -0.03 0.02 0.08 0.08 -0.04 0.12 0.12 -0.07 59 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 62 1 0.00 -0.01 0.00 0.01 0.02 0.01 -0.01 0.07 -0.01 63 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 65 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 68 1 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.02 69 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 148 149 150 A A A Frequencies -- 1418.8996 1421.1126 1427.1211 Red. masses -- 1.2818 1.2657 1.3513 Frc consts -- 1.5205 1.5061 1.6215 IR Inten -- 19.0421 3.8885 14.4304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.01 0.00 0.00 0.02 -0.02 -0.01 2 6 -0.01 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.01 3 6 0.01 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.02 4 6 0.03 -0.04 -0.02 -0.03 0.03 0.02 0.04 -0.04 -0.02 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 6 1 -0.03 0.02 0.22 0.03 -0.01 -0.17 -0.08 -0.01 0.23 7 1 -0.08 0.13 0.04 0.07 -0.10 -0.03 -0.09 0.13 0.05 8 1 0.03 0.09 0.02 -0.02 -0.06 -0.01 -0.02 0.01 0.01 9 1 -0.07 0.35 0.09 0.05 -0.22 -0.05 0.03 0.00 0.01 10 8 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 11 8 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.02 0.00 0.02 0.00 0.00 0.02 -0.05 0.01 -0.14 14 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 15 1 0.03 -0.11 0.10 -0.02 0.09 -0.08 0.03 -0.12 0.11 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 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 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.01 22 1 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 23 6 0.00 0.05 -0.01 -0.01 -0.01 -0.01 0.03 -0.04 0.03 24 6 0.02 0.05 0.02 0.00 -0.02 0.00 -0.06 -0.06 -0.05 25 6 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.03 0.04 0.02 26 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.02 0.01 27 6 0.04 -0.03 -0.03 -0.03 0.01 0.03 0.02 0.01 -0.03 28 1 -0.04 -0.23 0.10 0.09 0.08 0.00 -0.12 0.06 -0.09 29 1 0.01 0.03 0.06 -0.01 0.05 0.04 -0.03 -0.10 -0.10 30 1 -0.01 0.07 -0.03 0.10 -0.01 0.00 -0.19 -0.13 0.10 31 1 -0.30 0.20 0.33 0.23 -0.09 -0.28 -0.17 -0.01 0.23 32 1 -0.23 -0.26 -0.11 0.00 0.13 0.00 0.57 0.31 0.27 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 34 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.03 35 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 36 1 -0.03 0.00 0.10 0.03 0.01 -0.09 0.00 -0.01 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 38 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.03 0.10 -0.09 39 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 40 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 1 0.03 0.02 -0.01 0.01 0.00 0.00 -0.03 -0.02 0.00 44 1 0.03 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 45 1 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.01 0.01 46 6 0.03 -0.01 0.01 0.05 -0.02 0.02 0.02 -0.01 0.01 47 6 -0.04 0.00 0.01 -0.04 0.01 0.02 -0.02 0.00 0.00 48 6 -0.01 -0.02 0.03 -0.03 -0.05 0.05 -0.01 -0.02 0.02 49 6 0.02 0.00 -0.01 0.05 0.01 -0.02 0.00 0.02 0.01 50 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 51 1 -0.13 0.06 -0.03 -0.27 0.09 -0.08 -0.11 0.02 -0.05 52 1 -0.03 0.06 -0.19 -0.02 0.14 -0.34 0.03 0.07 -0.10 53 1 -0.08 0.04 0.02 -0.19 -0.05 0.06 -0.04 -0.19 0.06 54 1 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 -0.03 0.00 55 1 0.34 0.03 -0.23 0.42 -0.02 -0.37 0.12 0.00 -0.10 56 8 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 57 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 58 1 0.04 0.05 -0.03 0.03 0.05 -0.03 0.02 0.02 -0.01 59 8 0.01 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.00 60 1 -0.02 0.08 -0.10 -0.05 0.17 -0.20 -0.02 0.06 -0.07 61 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 62 1 -0.01 -0.08 0.01 0.01 -0.11 0.03 -0.01 0.11 -0.03 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 68 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 151 152 153 A A A Frequencies -- 1433.6694 1434.4787 1442.6415 Red. masses -- 1.3083 1.5747 1.4980 Frc consts -- 1.5844 1.9091 1.8368 IR Inten -- 23.2164 44.4940 53.6415 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.02 0.03 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.02 0.04 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.04 -0.04 -0.03 0.00 0.05 0.00 0.00 0.01 4 6 0.00 -0.02 0.01 0.11 -0.10 -0.08 0.01 0.00 -0.01 5 6 -0.01 0.02 0.01 -0.03 0.05 0.01 0.00 0.00 0.00 6 1 -0.09 -0.05 0.38 -0.14 -0.02 0.17 0.00 0.00 -0.03 7 1 0.03 0.02 -0.05 -0.30 0.28 0.21 -0.02 0.01 0.02 8 1 -0.07 -0.13 -0.01 -0.02 0.06 0.02 0.00 0.01 0.00 9 1 0.47 -0.45 -0.07 -0.19 -0.04 -0.04 -0.05 0.02 0.00 10 8 -0.02 0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.02 0.02 0.00 0.01 0.00 0.00 0.00 12 8 0.01 0.03 0.01 0.01 0.02 0.00 0.00 0.00 0.00 13 1 -0.11 0.02 -0.30 -0.10 0.02 -0.29 0.00 0.00 0.02 14 8 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.07 -0.31 0.28 0.00 -0.01 0.01 16 6 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 0.00 0.02 -0.02 -0.02 0.02 0.00 0.00 0.00 21 1 -0.02 0.00 0.01 -0.03 -0.02 0.02 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.02 0.01 0.02 0.00 0.00 0.00 23 6 -0.01 0.04 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 24 6 0.02 0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 25 6 0.00 -0.03 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 26 6 -0.01 0.06 0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 27 6 0.01 -0.04 0.01 -0.04 0.02 0.03 0.00 0.00 0.00 28 1 0.03 -0.14 0.08 0.07 0.10 -0.02 0.01 0.02 0.00 29 1 0.04 0.08 0.09 0.01 -0.01 -0.03 -0.05 0.02 0.05 30 1 -0.09 -0.23 0.18 0.15 0.17 -0.14 0.03 0.00 0.00 31 1 0.02 0.12 -0.07 0.27 -0.14 -0.32 0.03 -0.02 -0.03 32 1 -0.16 -0.09 -0.07 -0.12 -0.02 -0.06 -0.01 0.01 0.00 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 35 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 36 1 -0.03 0.00 0.09 0.03 0.01 -0.10 -0.01 0.00 0.04 37 8 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 38 1 0.07 0.19 -0.15 -0.06 -0.16 0.12 0.00 0.01 -0.01 39 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 47 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.11 48 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.12 0.05 0.00 49 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.06 -0.02 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 51 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.08 0.00 -0.03 52 1 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.23 -0.21 -0.10 53 1 0.01 0.02 -0.01 -0.01 0.09 -0.02 0.05 -0.11 -0.01 54 1 0.01 0.01 0.00 0.01 0.01 -0.01 -0.04 -0.13 -0.04 55 1 0.00 0.01 0.01 -0.03 -0.02 0.00 0.13 -0.24 -0.42 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 58 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.27 -0.29 0.16 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 60 1 0.01 -0.03 0.04 -0.01 0.02 -0.02 0.10 -0.36 0.41 61 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 62 1 -0.01 0.00 0.00 0.02 -0.08 0.03 0.00 0.21 -0.05 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 154 155 156 A A A Frequencies -- 1449.3546 1452.2609 1462.0664 Red. masses -- 1.3524 1.2957 1.5489 Frc consts -- 1.6738 1.6100 1.9508 IR Inten -- 22.6310 3.1801 47.7652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.03 -0.04 0.01 0.03 0.03 0.00 0.00 0.00 4 6 -0.02 0.02 0.03 0.02 -0.02 -0.02 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.04 -0.01 0.19 -0.04 0.01 -0.18 0.00 0.00 0.00 7 1 0.10 -0.07 -0.08 -0.08 0.06 0.06 0.00 0.00 0.00 8 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.21 -0.13 0.00 -0.17 0.13 0.01 0.00 -0.01 0.00 10 8 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 8 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.06 0.01 -0.16 0.07 -0.01 0.18 0.00 0.00 -0.01 14 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.07 -0.06 0.01 -0.05 0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 -0.01 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 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 24 6 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.02 25 6 -0.04 0.03 0.02 -0.02 -0.01 0.02 0.02 -0.01 -0.01 26 6 0.03 -0.05 0.00 -0.01 0.08 0.00 -0.01 -0.01 0.00 27 6 0.01 0.00 -0.03 0.00 -0.01 0.03 0.00 0.00 0.00 28 1 -0.08 -0.06 -0.02 0.02 0.07 -0.02 0.01 -0.01 0.01 29 1 0.10 -0.12 -0.22 0.14 0.00 -0.07 -0.08 0.03 0.10 30 1 -0.02 0.26 -0.20 -0.16 -0.37 0.28 0.04 0.03 -0.03 31 1 -0.12 0.03 0.13 0.04 0.03 -0.04 0.02 -0.02 -0.02 32 1 0.12 -0.01 0.05 -0.01 -0.04 0.00 -0.10 -0.05 -0.05 33 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 35 8 0.01 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 36 1 0.06 0.00 -0.22 0.01 -0.01 -0.04 -0.05 -0.01 0.16 37 8 -0.01 0.03 0.01 0.01 -0.04 -0.02 0.00 0.00 0.00 38 1 -0.09 -0.26 0.20 0.11 0.32 -0.25 -0.01 -0.02 0.02 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.01 0.01 47 6 0.03 0.03 0.07 0.03 0.02 0.06 0.04 0.04 0.08 48 6 -0.03 -0.01 -0.04 -0.03 -0.01 -0.04 -0.09 -0.08 -0.08 49 6 0.01 -0.04 -0.02 0.01 -0.04 -0.02 -0.04 0.05 0.07 50 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 51 1 0.00 -0.03 -0.02 0.02 -0.03 -0.01 0.11 -0.03 0.05 52 1 0.01 -0.04 0.08 0.03 -0.03 0.10 0.34 0.17 0.16 53 1 0.09 0.38 -0.11 0.10 0.39 -0.11 0.35 -0.28 0.01 54 1 0.01 -0.01 -0.04 0.01 0.00 -0.02 -0.02 0.05 0.09 55 1 -0.05 -0.18 -0.19 -0.05 -0.15 -0.14 -0.03 -0.23 -0.25 56 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 57 8 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 58 1 -0.13 -0.13 0.07 -0.10 -0.10 0.06 -0.12 -0.10 0.06 59 8 0.01 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.03 60 1 -0.02 0.07 -0.08 -0.03 0.10 -0.10 -0.08 0.27 -0.30 61 8 -0.01 0.02 0.02 -0.01 0.02 0.02 0.01 -0.02 -0.03 62 1 0.05 -0.30 0.09 0.03 -0.31 0.09 -0.04 0.40 -0.11 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 67 1 0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.04 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 157 158 159 A A A Frequencies -- 1470.4805 1485.9387 1505.2563 Red. masses -- 1.4456 1.2774 1.1924 Frc consts -- 1.8417 1.6618 1.5919 IR Inten -- 38.5148 25.1854 3.8362 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.29 -0.02 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.17 0.13 0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.51 -0.17 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 10 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.16 -0.02 0.53 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 21 1 -0.03 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 25 6 0.00 0.01 0.00 0.12 -0.02 -0.02 0.00 0.00 0.00 26 6 0.01 -0.02 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 27 6 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 28 1 -0.04 -0.07 0.01 0.02 -0.02 0.03 0.00 0.00 0.00 29 1 0.00 -0.02 -0.02 -0.28 0.07 0.29 -0.01 0.00 0.00 30 1 -0.01 0.11 -0.08 0.11 0.08 -0.07 0.01 0.00 0.00 31 1 -0.09 0.04 0.08 0.02 -0.05 -0.01 0.00 0.00 0.00 32 1 0.02 0.00 0.01 0.13 0.19 0.07 0.01 0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.04 0.02 -0.05 0.00 0.00 0.00 36 1 0.01 0.00 -0.02 -0.21 -0.06 0.70 -0.01 0.00 0.02 37 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 -0.03 -0.10 0.08 -0.02 -0.06 0.05 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 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 0.00 0.00 -0.01 -0.02 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 48 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 52 1 0.00 0.00 0.00 -0.03 -0.03 0.03 -0.01 -0.01 0.00 53 1 0.00 -0.01 0.00 0.03 0.31 -0.07 -0.02 0.03 0.00 54 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.01 55 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 62 1 0.00 0.01 0.00 -0.02 -0.26 0.04 0.00 -0.04 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.05 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.05 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 -0.03 67 1 0.00 0.00 0.00 -0.01 0.04 0.00 0.18 -0.33 0.12 68 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.46 -0.24 0.39 69 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.05 -0.62 0.10 160 161 162 A A A Frequencies -- 1508.7994 1517.2906 1522.0378 Red. masses -- 1.1809 1.2252 1.0586 Frc consts -- 1.5839 1.6618 1.4449 IR Inten -- 2.7480 16.1356 16.4751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 7 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.05 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 17 8 0.04 0.02 -0.02 -0.01 -0.01 0.01 -0.01 -0.02 0.01 18 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.07 -0.01 -0.05 -0.02 -0.01 0.01 0.00 -0.05 0.02 20 1 -0.28 -0.08 0.56 0.09 0.12 -0.04 0.08 0.36 0.31 21 1 -0.51 0.09 0.12 0.03 0.07 -0.05 -0.21 0.57 -0.26 22 1 -0.46 0.16 0.18 0.16 -0.06 -0.08 0.18 -0.17 -0.44 23 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 32 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 8 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 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.00 -0.01 0.07 -0.02 0.00 -0.01 0.00 40 8 -0.01 -0.01 0.00 -0.04 -0.05 0.01 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 -0.08 -0.02 0.02 0.01 0.01 -0.01 43 1 0.08 0.06 -0.01 0.41 0.35 -0.08 -0.02 -0.11 0.14 44 1 0.12 -0.01 0.00 0.63 -0.09 -0.02 -0.15 0.06 0.05 45 1 0.08 0.03 -0.04 0.40 0.12 -0.19 0.03 -0.08 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 6 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 54 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.01 0.01 68 1 0.02 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 69 1 0.00 -0.02 0.00 0.00 -0.02 0.01 0.00 0.00 0.02 163 164 165 A A A Frequencies -- 1523.1743 1524.2157 1528.5159 Red. masses -- 1.0703 1.0490 1.0511 Frc consts -- 1.4630 1.4358 1.4469 IR Inten -- 22.6516 15.9322 7.9041 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 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 0.01 -0.01 -0.02 -0.02 -0.05 20 1 0.00 0.01 0.01 0.02 0.00 -0.05 0.23 0.49 0.08 21 1 -0.01 0.03 -0.02 -0.01 -0.14 0.08 -0.38 -0.20 0.22 22 1 0.00 -0.01 -0.03 0.04 0.03 0.15 0.48 -0.01 0.45 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.03 0.00 -0.05 0.01 0.01 0.01 43 1 -0.02 0.02 -0.06 0.14 -0.26 0.57 -0.02 0.02 -0.06 44 1 0.02 -0.03 -0.04 -0.17 0.28 0.37 -0.04 -0.06 -0.09 45 1 -0.05 0.01 0.02 0.47 -0.08 -0.21 -0.09 -0.06 0.05 46 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.00 -0.01 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 54 1 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 55 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 63 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.02 0.05 0.00 0.00 0.01 0.00 0.00 0.00 67 1 -0.56 0.09 -0.32 -0.07 -0.01 -0.04 0.00 -0.02 0.00 68 1 0.28 -0.05 0.06 0.00 -0.01 0.02 -0.01 -0.01 0.02 69 1 0.15 -0.20 -0.64 0.02 0.00 -0.07 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1528.7500 1538.8137 1698.6387 Red. masses -- 1.0584 1.0505 7.8938 Frc consts -- 1.4574 1.4656 13.4195 IR Inten -- 9.1825 22.8208 85.1640 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 0.40 0.37 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 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 0.05 0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.42 -0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.07 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.24 0.08 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.51 0.11 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.10 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.08 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 0.00 0.03 0.06 0.02 -0.02 -0.03 0.02 21 1 -0.01 -0.01 0.01 -0.04 0.01 0.01 -0.01 -0.03 0.01 22 1 0.02 0.00 0.02 0.06 -0.01 0.02 -0.03 0.01 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 31 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 32 1 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 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 0.01 -0.01 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 43 1 0.00 -0.01 0.02 -0.33 -0.14 -0.18 0.00 0.00 0.00 44 1 -0.01 0.01 0.02 0.21 0.26 0.46 0.00 0.00 0.00 45 1 0.02 0.00 -0.01 -0.12 0.69 -0.08 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.01 0.00 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 55 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 63 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.22 0.61 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 0.50 0.14 -0.46 0.00 0.00 0.01 0.00 0.00 0.00 69 1 -0.01 -0.26 0.09 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1792.2464 1806.2812 1811.2772 Red. masses -- 12.2414 12.3162 11.9690 Frc consts -- 23.1673 23.6753 23.1354 IR Inten -- 465.2077 230.4932 250.4931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.10 -0.04 0.02 -0.01 -0.01 0.00 2 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.07 0.06 0.00 0.01 0.01 0.00 6 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.03 -0.07 -0.02 0.00 -0.01 0.00 8 1 0.01 -0.01 0.00 0.02 -0.13 -0.03 0.00 -0.02 0.00 9 1 -0.03 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.07 0.03 0.00 -0.01 0.00 -0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 16 6 0.04 -0.01 -0.02 0.66 -0.17 -0.41 0.09 -0.02 -0.05 17 8 0.00 0.00 0.00 -0.04 0.00 0.03 -0.01 0.00 0.00 18 8 -0.03 0.01 0.02 -0.42 0.13 0.26 -0.05 0.02 0.03 19 6 0.00 0.00 0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 20 1 0.02 0.02 0.00 0.04 0.02 -0.10 0.01 0.01 -0.01 21 1 -0.04 0.06 -0.02 0.13 0.03 -0.06 0.01 0.01 -0.01 22 1 0.01 -0.01 -0.04 0.04 -0.06 -0.05 0.01 -0.01 -0.01 23 6 -0.05 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 0.08 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 30 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.02 -0.04 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 32 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 33 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.78 0.07 0.14 -0.07 0.00 -0.01 0.11 0.02 0.02 40 8 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 41 8 -0.50 -0.05 -0.09 0.04 0.00 0.01 -0.07 -0.01 -0.01 42 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 1 0.13 0.08 0.02 -0.01 0.00 0.00 0.01 0.02 0.00 44 1 0.08 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 45 1 0.10 0.01 -0.05 -0.01 0.00 0.01 0.04 0.00 -0.02 46 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 47 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 51 1 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.15 0.15 0.05 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 -0.02 0.01 0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 63 6 0.07 -0.09 0.05 0.05 -0.07 0.05 -0.43 0.54 -0.37 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 65 8 -0.04 0.06 -0.04 -0.04 0.04 -0.03 0.28 -0.35 0.23 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.03 67 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.05 0.07 0.01 68 1 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.06 0.06 -0.12 69 1 0.00 -0.02 0.01 0.00 -0.01 0.01 0.02 0.10 -0.06 172 173 174 A A A Frequencies -- 3001.1298 3033.3648 3038.0934 Red. masses -- 1.0809 1.0853 1.0844 Frc consts -- 5.7359 5.8838 5.8972 IR Inten -- 12.0899 32.9872 34.8070 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 -0.06 -0.03 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.30 0.61 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 6 0.04 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.45 0.37 0.80 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.05 -0.06 -0.03 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 6 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 -0.60 0.71 0.32 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.02 -0.01 -0.06 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.05 -0.12 0.07 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 3050.6731 3068.2717 3075.3008 Red. masses -- 1.0860 1.0859 1.0863 Frc consts -- 5.9550 6.0231 6.0532 IR Inten -- 15.1861 10.3108 26.1865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.02 -0.07 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.04 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 1 0.00 0.00 0.00 -0.11 0.48 -0.02 -0.01 0.04 0.00 7 1 0.00 0.00 0.00 0.04 0.02 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 -0.08 -0.21 0.83 0.00 0.01 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.04 0.00 -0.07 25 6 0.03 -0.06 0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 -0.35 0.65 -0.63 0.00 0.00 0.00 0.08 -0.16 0.15 30 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 32 1 -0.11 0.00 0.21 0.00 0.00 0.00 -0.45 0.01 0.85 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.02 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 6 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 3076.1005 3079.8818 3081.6359 Red. masses -- 1.0862 1.0318 1.0872 Frc consts -- 6.0555 5.7664 6.0830 IR Inten -- 23.7310 30.1038 47.1006 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 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.07 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 1 -0.19 0.84 -0.03 -0.01 0.03 0.00 0.00 0.00 0.00 7 1 0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 0.12 -0.48 0.00 0.00 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 0.00 -0.04 -0.02 0.00 0.05 0.01 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.00 0.00 0.00 43 1 0.01 -0.02 -0.01 -0.35 0.56 0.33 0.01 -0.01 -0.01 44 1 0.00 0.01 -0.01 -0.03 -0.42 0.27 0.00 0.01 -0.01 45 1 0.00 0.00 0.01 -0.15 -0.07 -0.41 0.00 0.00 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.04 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.11 0.05 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.36 0.77 -0.50 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 3088.4199 3090.3264 3098.1773 Red. masses -- 1.0281 1.0284 1.0873 Frc consts -- 5.7780 5.7864 6.1492 IR Inten -- 23.9369 38.8723 13.6870 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.47 -0.28 0.24 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.18 -0.27 -0.45 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.12 0.55 -0.13 0.00 0.02 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 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 -0.01 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 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 -0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 44 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 -0.02 -0.01 -0.08 50 6 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 -0.01 -0.01 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 53 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.27 0.14 0.94 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 55 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.02 -0.03 0.03 0.00 0.00 0.00 67 1 -0.01 0.00 0.02 0.32 -0.03 -0.51 0.00 0.00 0.00 68 1 0.00 -0.01 -0.01 0.08 0.44 0.24 0.00 0.00 0.00 69 1 0.02 0.00 0.00 -0.60 -0.09 -0.10 -0.01 0.00 0.00 184 185 186 A A A Frequencies -- 3099.8470 3111.2050 3164.9439 Red. masses -- 1.0869 1.0840 1.1049 Frc consts -- 6.1533 6.1821 6.5210 IR Inten -- 10.4417 5.1637 24.3454 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.01 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 -0.02 0.53 0.84 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.05 -0.02 -0.04 0.00 0.00 0.00 -0.03 -0.01 -0.02 32 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.46 0.28 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.63 -0.43 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.17 46 6 0.00 0.00 0.00 0.04 0.05 -0.05 0.00 0.00 0.00 47 6 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 6 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 -0.41 -0.64 0.65 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 0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 3167.4524 3170.9179 3172.9620 Red. masses -- 1.0880 1.1084 1.1083 Frc consts -- 6.4314 6.5661 6.5744 IR Inten -- 21.8248 21.8835 26.6369 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 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 0.02 -0.09 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 0.28 -0.26 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.10 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.17 0.72 -0.16 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.07 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.77 0.20 0.59 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 44 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 45 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 6 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 0.01 -0.01 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 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.08 0.00 -0.04 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.38 0.04 0.62 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.03 0.05 0.02 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.66 -0.11 -0.12 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 3186.0547 3190.5153 3197.7216 Red. masses -- 1.1091 1.1080 1.0871 Frc consts -- 6.6333 6.6450 6.5495 IR Inten -- 10.5893 13.6369 1.6140 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.06 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.38 -0.24 0.19 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.26 0.41 0.67 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 0.27 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 -0.03 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.06 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.22 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.06 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 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 0.01 0.01 0.05 54 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.55 -0.42 0.66 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.03 0.07 0.06 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.17 -0.01 -0.25 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.13 -0.75 -0.40 0.00 -0.01 0.00 69 1 0.00 0.00 0.00 -0.39 -0.05 -0.05 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 3199.7031 3229.2308 3584.0052 Red. masses -- 1.1072 1.0903 1.0668 Frc consts -- 6.6786 6.6988 8.0733 IR Inten -- 7.2171 0.0221 318.8418 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 -0.08 0.03 0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.90 -0.33 -0.28 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 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 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.94 -0.19 0.21 37 8 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 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.11 0.18 0.09 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 -0.33 0.20 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.29 0.12 0.78 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 54 1 0.16 -0.12 0.19 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 0.17 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 3632.4198 3656.4318 3691.9485 Red. masses -- 1.0674 1.0648 1.0643 Frc consts -- 8.2982 8.3876 8.5475 IR Inten -- 280.6200 122.7005 49.7955 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 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.41 0.89 -0.17 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 31 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.18 0.03 -0.05 0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.04 38 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.38 0.58 0.72 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 6 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 0.01 0.00 0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.03 -0.01 -0.05 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.44 0.11 0.87 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 3705.3235 3745.0432 3752.3817 Red. masses -- 1.0650 1.0667 1.0661 Frc consts -- 8.6149 8.8143 8.8440 IR Inten -- 76.5427 24.3939 42.5611 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.04 -0.02 -0.04 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.66 0.36 0.66 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 6 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 0.01 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 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.06 58 1 0.00 0.00 0.01 0.00 0.00 0.00 0.29 0.34 0.89 59 8 -0.05 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.80 0.56 0.21 0.00 0.00 0.00 -0.01 -0.01 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 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 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 8 and mass 15.99491 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 8 and mass 15.99491 Atom 65 has atomic number 8 and mass 15.99491 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Molecular mass: 570.14321 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99866 0.00088 0.05175 Y 0.01381 0.95909 -0.28277 Z -0.04988 0.28310 0.95779 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00843 0.00258 0.00235 Rotational constants (GHZ): 0.17555 0.05367 0.04889 Zero-point vibrational energy 1437288.0 (Joules/Mol) 343.52008 (Kcal/Mol) Warning -- explicit consideration of 66 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.16 25.72 43.35 52.32 65.75 (Kelvin) 71.96 79.34 99.69 109.62 122.93 137.88 138.49 156.61 166.24 167.47 175.38 183.64 189.28 195.20 204.16 208.98 223.17 238.95 246.59 272.23 282.60 286.90 299.32 310.50 315.35 321.98 332.78 339.93 346.34 359.46 382.26 395.69 409.74 429.06 453.11 468.83 481.33 494.08 509.58 529.23 538.27 553.58 572.70 602.10 648.15 651.69 667.16 685.79 688.16 708.51 714.80 732.07 740.16 741.76 755.49 774.33 798.20 807.64 832.10 846.22 854.17 904.17 916.78 930.29 952.66 979.38 994.00 1031.60 1058.48 1096.03 1099.69 1129.14 1151.69 1164.02 1170.51 1198.30 1219.88 1230.87 1251.54 1252.87 1292.40 1323.26 1333.47 1342.61 1363.02 1369.86 1378.25 1451.50 1462.09 1469.01 1502.61 1505.51 1524.63 1533.26 1542.16 1557.90 1564.49 1577.87 1583.27 1587.84 1591.73 1597.38 1606.42 1609.57 1612.50 1616.59 1647.82 1653.95 1693.36 1696.88 1697.46 1701.17 1717.95 1722.00 1734.67 1743.34 1776.06 1781.59 1782.41 1806.78 1855.70 1863.68 1865.30 1876.96 1890.39 1890.57 1903.39 1907.56 1917.53 1922.54 1930.76 1934.08 1938.13 1955.89 1961.46 1990.30 1991.79 2007.42 2014.25 2022.31 2022.87 2030.67 2041.48 2044.66 2053.31 2062.73 2063.89 2075.64 2085.30 2089.48 2103.58 2115.69 2137.93 2165.73 2170.82 2183.04 2189.87 2191.51 2193.00 2199.19 2199.53 2214.01 2443.96 2578.64 2598.83 2606.02 4317.95 4364.33 4371.13 4389.23 4414.55 4424.67 4425.82 4431.26 4433.78 4443.54 4446.28 4457.58 4459.98 4476.32 4553.64 4557.25 4562.24 4565.18 4584.02 4590.43 4600.80 4603.65 4646.14 5156.58 5226.24 5260.78 5311.88 5331.13 5388.28 5398.83 Zero-point correction= 0.547434 (Hartree/Particle) Thermal correction to Energy= 0.586153 Thermal correction to Enthalpy= 0.587098 Thermal correction to Gibbs Free Energy= 0.475508 Sum of electronic and zero-point Energies= -2171.615725 Sum of electronic and thermal Energies= -2171.577006 Sum of electronic and thermal Enthalpies= -2171.576062 Sum of electronic and thermal Free Energies= -2171.687652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 367.817 145.679 234.861 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.907 Rotational 0.889 2.981 37.787 Vibrational 366.039 139.717 152.167 Vibration 1 0.593 1.987 8.042 Vibration 2 0.593 1.986 6.857 Vibration 3 0.594 1.984 5.821 Vibration 4 0.594 1.982 5.448 Vibration 5 0.595 1.979 4.995 Vibration 6 0.595 1.978 4.817 Vibration 7 0.596 1.976 4.624 Vibration 8 0.598 1.969 4.173 Vibration 9 0.599 1.965 3.987 Vibration 10 0.601 1.959 3.762 Vibration 11 0.603 1.952 3.537 Vibration 12 0.603 1.952 3.529 Vibration 13 0.606 1.942 3.289 Vibration 14 0.608 1.937 3.174 Vibration 15 0.608 1.936 3.159 Vibration 16 0.609 1.931 3.070 Vibration 17 0.611 1.926 2.981 Vibration 18 0.612 1.922 2.923 Vibration 19 0.613 1.918 2.864 Vibration 20 0.615 1.911 2.778 Vibration 21 0.617 1.908 2.734 Vibration 22 0.620 1.897 2.609 Vibration 23 0.624 1.884 2.479 Vibration 24 0.626 1.878 2.420 Vibration 25 0.633 1.855 2.236 Vibration 26 0.636 1.845 2.166 Vibration 27 0.638 1.841 2.139 Vibration 28 0.641 1.828 2.061 Vibration 29 0.645 1.817 1.994 Vibration 30 0.647 1.812 1.966 Vibration 31 0.649 1.805 1.928 Vibration 32 0.653 1.793 1.869 Vibration 33 0.655 1.785 1.831 Vibration 34 0.658 1.778 1.798 Vibration 35 0.663 1.763 1.732 Vibration 36 0.672 1.736 1.624 Vibration 37 0.677 1.720 1.564 Vibration 38 0.683 1.702 1.505 Vibration 39 0.691 1.677 1.427 Vibration 40 0.702 1.645 1.336 Vibration 41 0.710 1.624 1.281 Vibration 42 0.716 1.607 1.238 Vibration 43 0.722 1.589 1.196 Vibration 44 0.730 1.567 1.148 Vibration 45 0.740 1.538 1.089 Vibration 46 0.745 1.525 1.063 Vibration 47 0.754 1.503 1.020 Vibration 48 0.764 1.474 0.970 Vibration 49 0.781 1.430 0.897 Vibration 50 0.809 1.360 0.794 Vibration 51 0.811 1.354 0.787 Vibration 52 0.821 1.331 0.755 Vibration 53 0.833 1.302 0.719 Vibration 54 0.835 1.298 0.715 Vibration 55 0.848 1.267 0.677 Vibration 56 0.852 1.257 0.666 Vibration 57 0.864 1.230 0.636 Vibration 58 0.869 1.218 0.623 Vibration 59 0.871 1.216 0.620 Vibration 60 0.880 1.194 0.598 Vibration 61 0.893 1.166 0.569 Vibration 62 0.910 1.129 0.534 Vibration 63 0.917 1.115 0.521 Vibration 64 0.935 1.078 0.488 Vibration 65 0.945 1.057 0.470 Vibration 66 0.951 1.045 0.461 Q Log10(Q) Ln(Q) Total Bot 0.191472-218 -218.717895 -503.616565 Total V=0 0.121275D+34 33.083773 76.178202 Vib (Bot) 0.884939-235 -235.053087 -541.229733 Vib (Bot) 1 0.210472D+02 1.323195 3.046770 Vib (Bot) 2 0.115905D+02 1.064102 2.450185 Vib (Bot) 3 0.687222D+01 0.837097 1.927487 Vib (Bot) 4 0.569162D+01 0.755236 1.738995 Vib (Bot) 5 0.452511D+01 0.655630 1.509643 Vib (Bot) 6 0.413347D+01 0.616315 1.419118 Vib (Bot) 7 0.374667D+01 0.573646 1.320868 Vib (Bot) 8 0.297686D+01 0.473758 1.090869 Vib (Bot) 9 0.270454D+01 0.432093 0.994930 Vib (Bot) 10 0.240830D+01 0.381711 0.878922 Vib (Bot) 11 0.214331D+01 0.331084 0.762349 Vib (Bot) 12 0.213365D+01 0.329124 0.757836 Vib (Bot) 13 0.188200D+01 0.274620 0.632336 Vib (Bot) 14 0.177046D+01 0.248085 0.571238 Vib (Bot) 15 0.175717D+01 0.244814 0.563706 Vib (Bot) 16 0.167572D+01 0.224200 0.516240 Vib (Bot) 17 0.159814D+01 0.203614 0.468839 Vib (Bot) 18 0.154901D+01 0.190053 0.437613 Vib (Bot) 19 0.150047D+01 0.176228 0.405780 Vib (Bot) 20 0.143221D+01 0.156006 0.359217 Vib (Bot) 21 0.139788D+01 0.145471 0.334958 Vib (Bot) 22 0.130531D+01 0.115714 0.266441 Vib (Bot) 23 0.121499D+01 0.084571 0.194732 Vib (Bot) 24 0.117529D+01 0.070146 0.161518 Vib (Bot) 25 0.105806D+01 0.024512 0.056442 Vib (Bot) 26 0.101655D+01 0.007130 0.016417 Vib (Bot) 27 0.100018D+01 0.000079 0.000183 Vib (Bot) 28 0.955475D+00 -0.019781 -0.045547 Vib (Bot) 29 0.918166D+00 -0.037079 -0.085377 Vib (Bot) 30 0.902792D+00 -0.044412 -0.102263 Vib (Bot) 31 0.882492D+00 -0.054289 -0.125006 Vib (Bot) 32 0.851064D+00 -0.070038 -0.161268 Vib (Bot) 33 0.831326D+00 -0.080228 -0.184733 Vib (Bot) 34 0.814299D+00 -0.089216 -0.205427 Vib (Bot) 35 0.781262D+00 -0.107204 -0.246845 Vib (Bot) 36 0.728999D+00 -0.137273 -0.316083 Vib (Bot) 37 0.700910D+00 -0.154338 -0.355376 Vib (Bot) 38 0.673402D+00 -0.171726 -0.395413 Vib (Bot) 39 0.638368D+00 -0.194929 -0.448840 Vib (Bot) 40 0.598699D+00 -0.222791 -0.512996 Vib (Bot) 41 0.574867D+00 -0.240432 -0.553616 Vib (Bot) 42 0.556946D+00 -0.254187 -0.585286 Vib (Bot) 43 0.539549D+00 -0.267969 -0.617021 Vib (Bot) 44 0.519508D+00 -0.284408 -0.654873 Vib (Bot) 45 0.495683D+00 -0.304796 -0.701818 Vib (Bot) 46 0.485262D+00 -0.314024 -0.723067 Vib (Bot) 47 0.468355D+00 -0.329425 -0.758530 Vib (Bot) 48 0.448417D+00 -0.348318 -0.802032 Vib (Bot) 49 0.420071D+00 -0.376678 -0.867333 Vib (Bot) 50 0.380516D+00 -0.419627 -0.966227 Vib (Bot) 51 0.377699D+00 -0.422854 -0.973658 Vib (Bot) 52 0.365682D+00 -0.436896 -1.005990 Vib (Bot) 53 0.351889D+00 -0.453594 -1.044439 Vib (Bot) 54 0.350180D+00 -0.455709 -1.049308 Vib (Bot) 55 0.335985D+00 -0.473680 -1.090690 Vib (Bot) 56 0.331751D+00 -0.479188 -1.103370 Vib (Bot) 57 0.320476D+00 -0.494204 -1.137947 Vib (Bot) 58 0.315365D+00 -0.501187 -1.154025 Vib (Bot) 59 0.314367D+00 -0.502564 -1.157196 Vib (Bot) 60 0.305964D+00 -0.514329 -1.184287 Vib (Bot) 61 0.294889D+00 -0.530342 -1.221157 Vib (Bot) 62 0.281575D+00 -0.550406 -1.267357 Vib (Bot) 63 0.276519D+00 -0.558275 -1.285476 Vib (Bot) 64 0.263919D+00 -0.578530 -1.332114 Vib (Bot) 65 0.256968D+00 -0.590121 -1.358805 Vib (Bot) 66 0.253152D+00 -0.596619 -1.373766 Vib (V=0) 0.560508D+17 16.748581 38.565034 Vib (V=0) 1 0.215532D+02 1.333511 3.070524 Vib (V=0) 2 0.121013D+02 1.082831 2.493310 Vib (V=0) 3 0.739038D+01 0.868667 2.000180 Vib (V=0) 4 0.621354D+01 0.793339 1.826731 Vib (V=0) 5 0.505265D+01 0.703520 1.619914 Vib (V=0) 6 0.466360D+01 0.668722 1.539789 Vib (V=0) 7 0.427989D+01 0.631432 1.453927 Vib (V=0) 8 0.351856D+01 0.546365 1.258051 Vib (V=0) 9 0.325037D+01 0.511932 1.178768 Vib (V=0) 10 0.295966D+01 0.471242 1.085074 Vib (V=0) 11 0.270085D+01 0.431501 0.993568 Vib (V=0) 12 0.269146D+01 0.429987 0.990082 Vib (V=0) 13 0.244729D+01 0.388685 0.894980 Vib (V=0) 14 0.233971D+01 0.369161 0.850025 Vib (V=0) 15 0.232692D+01 0.366782 0.844548 Vib (V=0) 16 0.224872D+01 0.351935 0.810361 Vib (V=0) 17 0.217453D+01 0.337365 0.776812 Vib (V=0) 18 0.212770D+01 0.327911 0.755043 Vib (V=0) 19 0.208159D+01 0.318394 0.733130 Vib (V=0) 20 0.201698D+01 0.304701 0.701600 Vib (V=0) 21 0.198461D+01 0.297676 0.685424 Vib (V=0) 22 0.189780D+01 0.278250 0.640694 Vib (V=0) 23 0.181385D+01 0.258600 0.595449 Vib (V=0) 24 0.177723D+01 0.249743 0.575056 Vib (V=0) 25 0.167026D+01 0.222783 0.512977 Vib (V=0) 26 0.163286D+01 0.212950 0.490335 Vib (V=0) 27 0.161820D+01 0.209032 0.481313 Vib (V=0) 28 0.157839D+01 0.198215 0.456407 Vib (V=0) 29 0.154548D+01 0.189063 0.435335 Vib (V=0) 30 0.153200D+01 0.185260 0.426577 Vib (V=0) 31 0.151429D+01 0.180210 0.414949 Vib (V=0) 32 0.148707D+01 0.172332 0.396809 Vib (V=0) 33 0.147010D+01 0.167348 0.385334 Vib (V=0) 34 0.145555D+01 0.163028 0.375387 Vib (V=0) 35 0.142756D+01 0.154595 0.355968 Vib (V=0) 36 0.138399D+01 0.141133 0.324971 Vib (V=0) 37 0.136097D+01 0.133850 0.308200 Vib (V=0) 38 0.133873D+01 0.126693 0.291722 Vib (V=0) 39 0.131087D+01 0.117560 0.270693 Vib (V=0) 40 0.128003D+01 0.107219 0.246880 Vib (V=0) 41 0.126189D+01 0.101021 0.232609 Vib (V=0) 42 0.124846D+01 0.096374 0.221909 Vib (V=0) 43 0.123560D+01 0.091879 0.211560 Vib (V=0) 44 0.122103D+01 0.086727 0.199697 Vib (V=0) 45 0.120406D+01 0.080649 0.185700 Vib (V=0) 46 0.119676D+01 0.078008 0.179621 Vib (V=0) 47 0.118510D+01 0.073753 0.169823 Vib (V=0) 48 0.117162D+01 0.068788 0.158390 Vib (V=0) 49 0.115304D+01 0.061844 0.142401 Vib (V=0) 50 0.112833D+01 0.052434 0.120734 Vib (V=0) 51 0.112662D+01 0.051779 0.119225 Vib (V=0) 52 0.111945D+01 0.049006 0.112841 Vib (V=0) 53 0.111141D+01 0.045876 0.105632 Vib (V=0) 54 0.111043D+01 0.045492 0.104748 Vib (V=0) 55 0.110240D+01 0.042339 0.097490 Vib (V=0) 56 0.110005D+01 0.041412 0.095355 Vib (V=0) 57 0.109389D+01 0.038974 0.089740 Vib (V=0) 58 0.109115D+01 0.037883 0.087230 Vib (V=0) 59 0.109062D+01 0.037672 0.086742 Vib (V=0) 60 0.108619D+01 0.035904 0.082672 Vib (V=0) 61 0.108048D+01 0.033618 0.077407 Vib (V=0) 62 0.107383D+01 0.030937 0.071235 Vib (V=0) 63 0.107137D+01 0.029939 0.068937 Vib (V=0) 64 0.106538D+01 0.027504 0.063330 Vib (V=0) 65 0.106217D+01 0.026193 0.060312 Vib (V=0) 66 0.106043D+01 0.025483 0.058678 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.535095D+09 8.728431 20.097955 Rotational 0.404353D+08 7.606760 17.515213 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001548 -0.000001523 0.000006303 2 6 0.000000551 0.000003515 -0.000000344 3 6 0.000001029 -0.000000080 -0.000000220 4 6 -0.000000625 0.000002034 -0.000001385 5 6 0.000000773 -0.000001452 0.000003390 6 1 0.000000413 0.000000361 -0.000001910 7 1 -0.000000151 0.000000112 0.000001668 8 1 0.000000657 -0.000000560 0.000003369 9 1 0.000001216 -0.000001844 0.000000129 10 8 -0.000000293 -0.000003381 0.000004238 11 8 -0.000000179 -0.000002402 0.000000662 12 8 0.000000744 0.000004136 -0.000000221 13 1 -0.000000132 0.000002197 0.000002883 14 8 0.000000962 -0.000003421 0.000001100 15 1 0.000000897 -0.000002093 0.000000683 16 6 -0.000005000 0.000002919 -0.000007190 17 8 0.000002265 -0.000003197 0.000010886 18 8 0.000003873 -0.000002769 0.000010172 19 6 -0.000001466 0.000001388 0.000004264 20 1 0.000000137 0.000000363 0.000004419 21 1 0.000000480 0.000002544 0.000005947 22 1 0.000000325 0.000000603 0.000006350 23 6 -0.000001178 0.000002922 0.000002485 24 6 0.000001489 -0.000001838 -0.000000661 25 6 -0.000001962 0.000001275 -0.000002688 26 6 0.000000392 -0.000000554 -0.000001991 27 6 -0.000000821 0.000004253 -0.000001176 28 1 -0.000001250 0.000002480 -0.000000968 29 1 0.000000139 -0.000000681 -0.000003931 30 1 -0.000000774 0.000001656 -0.000002972 31 1 -0.000000635 0.000001228 -0.000000655 32 1 0.000000758 -0.000001889 -0.000001126 33 8 0.000000528 -0.000000077 -0.000000655 34 8 -0.000000712 0.000002817 -0.000002094 35 8 -0.000003769 0.000002525 -0.000006055 36 1 -0.000000996 -0.000000347 -0.000003475 37 8 -0.000000693 -0.000001179 -0.000004628 38 1 0.000001532 -0.000001017 -0.000002971 39 6 -0.000000923 0.000000674 -0.000003463 40 8 -0.000001001 0.000002703 0.000006126 41 8 -0.000002855 -0.000001976 0.000002518 42 6 -0.000000533 0.000001553 0.000001052 43 1 -0.000001745 0.000003612 0.000001655 44 1 -0.000001086 0.000003555 0.000002838 45 1 -0.000000517 0.000001703 0.000001464 46 6 -0.000002020 -0.000003458 -0.000000853 47 6 0.000002695 -0.000001892 -0.000005386 48 6 0.000000213 0.000000458 -0.000002139 49 6 0.000001516 0.000003008 -0.000004429 50 6 -0.000001941 -0.000003013 0.000000749 51 1 -0.000000305 -0.000000216 -0.000000421 52 1 -0.000001087 0.000001158 -0.000004114 53 1 -0.000000503 0.000002575 -0.000003036 54 1 -0.000001118 0.000001517 -0.000000682 55 1 -0.000000296 -0.000001378 -0.000003784 56 8 -0.000001294 0.000000654 -0.000000094 57 8 0.000001192 -0.000000242 -0.000001201 58 1 0.000000163 -0.000001347 -0.000001677 59 8 -0.000002161 0.000000737 -0.000002190 60 1 -0.000001136 0.000000775 0.000000024 61 8 0.000001819 0.000000468 -0.000004147 62 1 0.000000578 0.000000417 -0.000003123 63 6 0.000007434 0.000002439 0.000005332 64 8 0.000002020 -0.000005564 -0.000001845 65 8 -0.000002183 -0.000001327 0.000002541 66 6 -0.000000484 -0.000003977 -0.000001070 67 1 0.000001885 -0.000005235 -0.000000083 68 1 0.000001763 -0.000003556 -0.000001390 69 1 0.000001836 -0.000003851 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010886 RMS 0.000002647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Tue Feb 4 17:11:29 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000012336 RMS 0.000002617 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 --- 0.00106 0.00149 0.00205 0.00217 0.00223 Eigenvalues --- 0.00275 0.00303 0.00327 0.00385 0.00411 Eigenvalues --- 0.00478 0.00499 0.00553 0.00586 0.00601 Eigenvalues --- 0.00810 0.00860 0.00918 0.01009 0.01179 Eigenvalues --- 0.01275 0.01438 0.01479 0.01799 0.01977 Eigenvalues --- 0.02370 0.02513 0.02584 0.02942 0.03137 Eigenvalues --- 0.03198 0.03386 0.03666 0.03926 0.04331 Eigenvalues --- 0.04405 0.04418 0.04619 0.04763 0.05035 Eigenvalues --- 0.05060 0.05093 0.05190 0.05275 0.05411 Eigenvalues --- 0.05441 0.05611 0.05761 0.05893 0.05955 Eigenvalues --- 0.06045 0.06118 0.06320 0.06448 0.06502 Eigenvalues --- 0.06639 0.06702 0.06777 0.07036 0.07146 Eigenvalues --- 0.07188 0.07215 0.07514 0.07725 0.07854 Eigenvalues --- 0.08226 0.08401 0.08602 0.08703 0.08735 Eigenvalues --- 0.08745 0.08946 0.09056 0.09083 0.09214 Eigenvalues --- 0.09661 0.09727 0.10852 0.11145 0.11325 Eigenvalues --- 0.12359 0.12885 0.13095 0.13128 0.13327 Eigenvalues --- 0.13385 0.13690 0.13977 0.14567 0.15177 Eigenvalues --- 0.15426 0.15657 0.15940 0.16333 0.16930 Eigenvalues --- 0.17231 0.17619 0.17703 0.17984 0.18270 Eigenvalues --- 0.18383 0.18448 0.18572 0.18791 0.18842 Eigenvalues --- 0.19009 0.19233 0.19298 0.19375 0.19406 Eigenvalues --- 0.19498 0.19649 0.19915 0.20121 0.20836 Eigenvalues --- 0.20990 0.21096 0.21416 0.21805 0.21848 Eigenvalues --- 0.22200 0.22379 0.23099 0.23429 0.23612 Eigenvalues --- 0.24174 0.24415 0.24658 0.25121 0.25604 Eigenvalues --- 0.26349 0.26649 0.26861 0.27981 0.27999 Eigenvalues --- 0.28858 0.29284 0.30521 0.31345 0.31732 Eigenvalues --- 0.31889 0.32056 0.32156 0.32478 0.32521 Eigenvalues --- 0.32587 0.32795 0.33154 0.33233 0.33644 Eigenvalues --- 0.33710 0.33805 0.33863 0.33952 0.34075 Eigenvalues --- 0.34274 0.34582 0.34693 0.34743 0.34961 Eigenvalues --- 0.35037 0.35186 0.35194 0.35346 0.35698 Eigenvalues --- 0.35834 0.36254 0.36356 0.36603 0.36820 Eigenvalues --- 0.36837 0.36923 0.37344 0.37372 0.38149 Eigenvalues --- 0.38779 0.39651 0.39978 0.40216 0.40529 Eigenvalues --- 0.41861 0.42204 0.44271 0.46687 0.47246 Eigenvalues --- 0.48580 0.48953 0.49616 0.49804 0.49921 Eigenvalues --- 0.50476 0.50797 0.55930 0.63954 0.65786 Eigenvalues --- 0.72029 0.75477 0.84612 0.87760 0.88218 Eigenvalues --- 0.94291 Angle between quadratic step and forces= 82.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048783 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.24D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54067 0.00000 0.00000 0.00000 0.00000 2.54067 R2 2.58997 0.00000 0.00000 0.00000 0.00000 2.58998 R3 2.85785 0.00000 0.00000 0.00000 0.00000 2.85785 R4 2.89715 0.00000 0.00000 0.00000 0.00000 2.89715 R5 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R6 2.72323 0.00000 0.00000 -0.00001 -0.00001 2.72322 R7 2.64627 0.00000 0.00000 0.00000 0.00000 2.64627 R8 2.90993 0.00000 0.00000 0.00000 0.00000 2.90993 R9 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 R10 2.67108 0.00000 0.00000 -0.00001 -0.00001 2.67107 R11 2.83864 0.00000 0.00000 0.00000 0.00000 2.83864 R12 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 R13 2.71483 0.00000 0.00000 0.00001 0.00001 2.71484 R14 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R15 2.72908 0.00000 0.00000 -0.00001 -0.00001 2.72908 R16 1.84641 0.00000 0.00000 0.00000 0.00000 1.84642 R17 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R18 2.53801 0.00000 0.00000 0.00000 0.00000 2.53801 R19 2.29158 0.00000 0.00000 0.00000 0.00000 2.29158 R20 2.72211 0.00000 0.00000 0.00000 0.00000 2.72211 R21 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R22 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R23 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R24 2.90108 -0.00001 0.00000 0.00000 0.00000 2.90108 R25 2.08433 0.00000 0.00000 0.00001 0.00001 2.08434 R26 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R27 2.90749 0.00000 0.00000 -0.00001 -0.00001 2.90749 R28 2.90532 0.00000 0.00000 0.00000 0.00000 2.90533 R29 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R30 2.67703 0.00000 0.00000 0.00001 0.00001 2.67704 R31 2.70588 0.00000 0.00000 -0.00002 -0.00002 2.70587 R32 2.93546 0.00000 0.00000 0.00001 0.00001 2.93547 R33 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R34 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IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 8 hours 11 minutes 37.9 seconds. File lengths (MBytes): RWF= 3177 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 17:11:29 2014.