Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2958092.cx1/Gau-8714.inp -scrdir=/tmp/pbs.2958092.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 8715. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 25-Sep-2009 ****************************************** %chk=/work/csy07/small/hl_freq.chk %mem=1200MB %nprocshared=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- #p b3lyp/6-31g(d) freq=hpmodes geom=connectivity pop=full --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=11,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Sep 25 18:14:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) --------- highlevel --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -0.00864 0.87377 1.36181 H 0 0.11901 -0.20556 1.2687 H 0 -1.03963 1.05546 1.66769 C 0 0.20613 1.51353 -0.02518 H 0 -0.01884 2.5794 0.02868 H 0 -0.52443 1.0653 -0.6998 C 0 1.60204 1.32255 -0.6598 H 0 1.91567 0.28466 -0.53919 H 0 1.50054 1.51786 -1.72826 C 0 2.69885 2.25937 -0.11381 H 0 2.9288 1.97637 0.90696 H 0 2.33714 3.28837 -0.12911 C 0 3.9988 2.17396 -0.92956 H 0 3.77414 2.44041 -1.96325 H 0 4.35824 1.14389 -0.92028 C 0 5.12935 3.10222 -0.43458 H 0 5.9456 3.01926 -1.15337 H 0 4.78903 4.13878 -0.44943 C 0 5.69964 2.75181 0.95607 H 0 5.52661 1.69211 1.14938 H 0 6.77778 2.91767 0.94642 C 0 5.10032 3.60128 2.09246 H 0 5.49011 4.61803 2.02849 H 0 4.02683 3.66565 1.94274 C 0 5.41749 3.02487 3.49232 H 0 5.65578 1.96409 3.40742 H 0 6.29911 3.52711 3.89239 C 0 4.25318 3.16598 4.49211 H 0 4.54136 2.70205 5.43612 H 0 4.07701 4.22618 4.67904 C 0 2.96862 2.51276 3.9942 C 0 2.9418 1.1368 3.74453 C 0 1.89982 3.30812 3.56814 C 0 1.91658 0.58051 2.97842 H 0 3.7537 0.50132 4.08941 C 0 0.87461 2.75256 2.80189 H 0 1.89428 4.3765 3.76902 C 0 0.91153 1.39909 2.4534 H 0 1.94727 -0.47907 2.7376 H 0 0.08411 3.39514 2.42247 NAtoms= 40 NQM= 40 NQMF= 0 NMic= 0 NMicF= 0 NTot= 40. 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 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 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 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 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 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 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 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 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= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri Sep 25 18:14:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 Fri Sep 25 18:14:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008639 0.873774 1.361811 2 1 0 0.119009 -0.205562 1.268697 3 1 0 -1.039627 1.055458 1.667685 4 6 0 0.206125 1.513529 -0.025179 5 1 0 -0.018838 2.579399 0.028683 6 1 0 -0.524430 1.065300 -0.699804 7 6 0 1.602040 1.322549 -0.659801 8 1 0 1.915672 0.284663 -0.539186 9 1 0 1.500537 1.517860 -1.728255 10 6 0 2.698848 2.259373 -0.113810 11 1 0 2.928802 1.976366 0.906961 12 1 0 2.337141 3.288374 -0.129113 13 6 0 3.998797 2.173961 -0.929560 14 1 0 3.774141 2.440414 -1.963248 15 1 0 4.358236 1.143889 -0.920276 16 6 0 5.129346 3.102223 -0.434583 17 1 0 5.945603 3.019264 -1.153370 18 1 0 4.789030 4.138784 -0.449432 19 6 0 5.699638 2.751805 0.956073 20 1 0 5.526608 1.692105 1.149380 21 1 0 6.777783 2.917669 0.946418 22 6 0 5.100316 3.601284 2.092463 23 1 0 5.490108 4.618030 2.028486 24 1 0 4.026832 3.665648 1.942739 25 6 0 5.417490 3.024872 3.492320 26 1 0 5.655783 1.964087 3.407418 27 1 0 6.299106 3.527114 3.892389 28 6 0 4.253179 3.165983 4.492105 29 1 0 4.541355 2.702045 5.436118 30 1 0 4.077012 4.226180 4.679038 31 6 0 2.968624 2.512761 3.994199 32 6 0 2.941800 1.136796 3.744526 33 6 0 1.899821 3.308123 3.568142 34 6 0 1.916578 0.580509 2.978416 35 1 0 3.753697 0.501320 4.089408 36 6 0 0.874609 2.752564 2.801886 37 1 0 1.894279 4.376499 3.769015 38 6 0 0.911532 1.399094 2.453404 39 1 0 1.947269 -0.479068 2.737604 40 1 0 0.084112 3.395140 2.422465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090839 0.000000 3 H 1.090644 1.758352 0.000000 4 C 1.542450 2.153364 2.151166 0.000000 5 H 2.164830 3.051663 2.459824 1.090683 0.000000 6 H 2.133771 2.429835 2.422917 1.090751 1.754654 7 C 2.623471 2.872909 3.530854 1.545250 2.163545 8 H 2.768359 2.595527 3.768049 2.167225 3.054606 9 H 3.498709 3.722973 4.265988 2.139156 2.553859 10 C 3.380507 3.826591 4.312694 2.603422 2.740171 11 H 3.170356 3.575835 4.144297 2.914802 3.134263 12 H 3.681824 4.368246 4.429104 2.775267 2.465397 13 C 4.795874 5.054426 5.777754 3.954546 4.150181 14 H 5.274448 5.550374 6.186610 4.164849 4.286467 15 H 4.934621 4.958192 5.986843 4.263550 4.703189 16 C 5.881488 6.240680 6.831179 5.189380 5.195359 17 H 6.810452 7.086262 7.785135 6.040005 6.096334 18 H 6.079352 6.605634 6.925484 5.298582 5.076994 19 C 6.022960 6.323541 6.985820 5.716193 5.795752 20 H 5.599442 5.732147 6.617356 5.451515 5.726711 21 H 7.099689 7.361909 8.068454 6.789867 6.866638 22 C 5.837344 6.323297 6.660373 5.726800 5.613303 23 H 6.685815 7.258996 7.447116 6.463431 6.205136 24 H 4.941363 5.541812 5.705940 4.806466 4.605539 25 C 6.213628 6.591973 6.993014 6.466474 6.461338 26 H 6.120373 6.319602 6.977162 6.456353 6.632932 27 H 7.296005 7.681812 8.057009 7.518396 7.466110 28 C 5.763337 6.232900 6.359674 6.286104 6.206154 29 H 6.375343 6.736373 6.932510 7.073369 7.074656 30 H 6.239805 6.851026 6.730655 6.668725 6.411995 31 C 4.298818 4.789358 4.858238 4.978480 4.965349 32 C 3.801526 3.987456 4.491285 4.672956 4.965276 33 C 3.799496 4.561219 4.162522 4.359029 4.091462 34 C 2.530983 2.602364 3.268446 3.580190 4.054913 35 H 4.661939 4.654788 5.398867 5.526270 5.919453 36 C 2.526617 3.416447 2.798371 3.158223 2.918714 37 H 4.656695 5.513480 4.904356 5.044043 4.569428 38 C 1.521266 2.146286 2.131305 2.579548 2.852715 39 H 2.747465 2.361150 3.524350 3.825571 4.534099 40 H 2.736947 3.781197 2.703071 3.089710 2.531052 6 7 8 9 10 6 H 0.000000 7 C 2.142347 0.000000 8 H 2.566961 1.090926 0.000000 9 H 2.315818 1.090891 1.762668 0.000000 10 C 3.486936 1.542314 2.166515 2.142947 0.000000 11 H 3.916190 2.154650 2.445329 3.032249 1.083949 12 H 3.668288 2.164826 3.060731 2.528217 1.090830 13 C 4.662778 2.557756 2.839234 2.703643 1.537079 14 H 4.686677 2.768866 3.182628 2.464874 2.146963 15 H 4.888273 2.774236 2.617177 2.993180 2.155982 16 C 6.015362 3.957253 4.275194 4.165579 2.592414 17 H 6.773849 4.689242 4.908728 4.726872 3.492784 18 H 6.143439 4.258209 4.808169 4.395318 2.830846 19 C 6.657721 4.630781 4.758255 5.134266 3.223644 20 H 6.358257 4.337274 4.227411 4.951807 3.148598 21 H 7.711267 5.649129 5.725370 6.079693 4.265577 22 C 6.772425 5.000552 5.297878 5.647739 3.526388 23 H 7.499342 5.762305 6.176374 6.296097 4.236016 24 H 5.870164 4.259453 4.695531 4.946853 2.823215 25 C 7.531284 5.890303 6.002043 6.698359 4.580521 26 H 7.474766 5.778120 5.690745 6.621203 4.607570 27 H 8.585418 6.902534 7.026154 7.658656 5.533413 28 C 7.361680 6.080207 6.251386 6.999016 4.944931 29 H 8.123463 6.906722 6.960043 7.872554 5.864511 30 H 7.752185 6.561994 6.887438 7.417993 5.360882 31 C 6.027457 4.994384 5.159914 5.990959 4.124648 32 C 5.636660 4.607337 4.486564 5.672194 4.025663 33 C 5.396537 4.680457 5.100167 5.605024 3.910894 34 C 4.441041 3.726417 3.530021 4.817102 3.604496 35 H 6.446472 5.278165 4.984893 6.321019 4.676590 36 C 4.131102 3.815413 4.282185 4.736925 3.474531 37 H 6.065026 5.387618 5.941732 6.208609 4.495096 38 C 3.480823 3.189781 3.347514 4.224607 3.244251 39 H 4.506678 3.861006 3.364764 4.912351 4.024238 40 H 3.942974 4.012493 4.669160 4.770631 3.815692 11 12 13 14 15 11 H 0.000000 12 H 1.773380 0.000000 13 C 2.134653 2.154932 0.000000 14 H 3.027877 2.479527 1.090861 0.000000 15 H 2.464771 3.051160 1.091023 1.763501 0.000000 16 C 2.812417 2.815026 1.544284 2.147414 2.159995 17 H 3.799169 3.760654 2.134170 2.388769 2.468015 18 H 3.158528 2.614873 2.171525 2.491204 3.062135 19 C 2.877716 3.573782 2.604299 3.510974 2.811661 20 H 2.624532 3.788841 2.624573 3.649597 2.439080 21 H 3.962608 4.584047 3.434408 4.209013 3.533419 22 C 2.959940 3.559276 3.518980 4.422121 3.958039 23 H 3.846621 4.045296 4.116736 4.860092 4.695315 24 H 2.265431 2.699993 3.236668 4.101437 3.829615 25 C 3.738584 4.761592 4.721203 5.727601 4.912344 26 H 3.699846 5.027342 4.647475 5.710649 4.591872 27 H 4.761990 5.650367 5.511228 6.468760 5.710384 28 C 4.002802 5.004182 5.517542 6.513640 5.778734 29 H 4.862119 6.014494 6.410546 7.443634 6.547147 30 H 4.539671 5.198552 5.972779 6.884813 6.397806 31 C 3.133743 4.242882 5.041770 6.012093 5.287428 32 C 2.959193 4.472134 4.903064 5.913619 4.875112 33 C 3.148692 3.723081 5.091301 5.904428 5.556403 34 C 2.695170 4.143204 4.706060 5.597306 4.634532 35 H 3.603357 5.250735 5.296021 6.355718 5.086777 36 C 2.900506 3.319164 4.900920 5.586701 5.345838 37 H 3.875852 4.071307 5.599712 6.335704 6.205667 38 C 2.606551 3.503018 4.645005 5.365230 4.829763 39 H 3.216180 4.750125 4.969449 5.827422 4.671920 40 H 3.521638 3.405597 5.296424 5.810533 5.874537 16 17 18 19 20 16 C 0.000000 17 H 1.090785 0.000000 18 H 1.091098 1.756848 0.000000 19 C 1.543357 2.140510 2.174480 0.000000 20 H 2.157589 2.690644 3.014375 1.090995 0.000000 21 H 2.158372 2.260963 2.719312 1.090872 1.763133 22 C 2.576017 3.404216 2.616684 1.540189 2.171657 23 H 2.914538 3.589949 2.619402 2.162584 3.055355 24 H 2.680419 3.699376 2.554855 2.146369 2.602618 25 C 3.938220 4.675614 4.144052 2.566461 2.697692 26 H 4.041468 4.690222 4.511747 2.575173 2.278025 27 H 4.502395 5.083558 4.637443 3.095548 3.389411 28 C 5.004397 5.895525 5.064807 3.842826 3.868817 29 H 5.913629 6.744916 6.063436 4.627623 4.512962 30 H 5.340394 6.242216 5.178399 4.320551 4.580540 31 C 4.962892 5.967949 5.069880 4.092162 3.912768 32 C 5.110109 6.046148 5.478455 4.241391 3.704643 33 C 5.147236 6.224505 5.017811 4.644459 4.649248 34 C 5.322545 6.265160 5.715107 4.807904 4.196824 35 H 5.396629 6.215401 5.907972 4.320782 3.633861 36 C 5.357218 6.436626 5.274028 5.166036 5.049400 37 H 5.455243 6.518066 5.121659 5.003302 5.221329 38 C 5.388049 6.401222 5.564831 5.195939 4.804712 39 H 5.745784 6.585186 6.289464 5.262382 4.477512 40 H 5.805421 6.876406 5.562109 5.839376 5.843102 21 22 23 24 25 21 H 0.000000 22 C 2.143512 0.000000 23 H 2.391695 1.090781 0.000000 24 H 3.019911 1.085784 1.748016 0.000000 25 C 2.888513 1.546755 2.164772 2.178468 0.000000 26 H 2.867878 2.172111 2.995382 2.773820 1.090530 27 H 3.046194 2.163870 2.306233 2.997258 1.090664 28 C 4.359723 2.581745 3.115743 2.607713 1.541137 29 H 5.020509 3.507292 4.022821 3.660186 2.156428 30 H 4.789449 2.850968 3.029160 2.793572 2.155997 31 C 4.895162 3.057056 3.828063 2.580202 2.551683 32 C 5.071063 3.669088 4.643022 3.289198 3.123697 33 C 5.551613 3.536487 4.120262 2.700729 3.529869 34 C 5.763909 4.477296 5.474857 3.878644 4.300627 35 H 4.986203 3.925678 4.920348 3.833505 3.081077 36 C 6.190112 4.368090 5.037950 3.392398 4.603110 37 H 5.826135 3.700062 4.002220 2.896269 3.783711 38 C 6.244196 4.746138 5.612973 3.886276 4.901649 39 H 6.170902 5.196844 6.247797 4.704792 4.988950 40 H 6.871093 5.031272 5.556570 3.980999 5.452211 26 27 28 29 30 26 H 0.000000 27 H 1.758441 0.000000 28 C 2.142055 2.162381 0.000000 29 H 2.429435 2.480630 1.090617 0.000000 30 H 3.037532 2.458701 1.090870 1.764022 0.000000 31 C 2.804671 3.483014 1.524694 2.142065 2.152518 32 C 2.857229 4.123953 2.529069 2.805363 3.421449 33 C 3.992432 4.416651 2.532233 3.291560 2.610954 34 C 4.009986 5.359513 3.799426 4.175005 4.566236 35 H 2.494540 3.958959 2.740817 2.697633 3.785073 36 C 4.883440 5.586975 3.800328 4.515170 3.993824 37 H 4.483235 4.487669 2.748203 3.548245 2.369612 38 C 4.872092 5.968677 4.294741 4.875436 4.792299 39 H 4.491184 6.026733 4.656382 4.912305 5.517638 40 H 5.836228 6.387820 4.660155 5.424896 4.661116 31 32 33 34 35 31 C 0.000000 32 C 1.398691 0.000000 33 C 1.398737 2.414848 0.000000 34 C 2.423265 1.395514 2.790687 0.000000 35 H 2.161319 1.087175 3.403927 2.148390 0.000000 36 C 2.421573 2.787930 1.395297 2.415509 3.874914 37 H 2.162971 3.404934 1.087110 3.877510 4.310116 38 C 2.801059 2.420286 2.421518 1.398512 3.400060 39 H 3.401946 2.148022 3.877481 1.087031 2.460024 40 H 3.401375 3.874835 2.148708 3.404286 4.961728 36 37 38 39 40 36 C 0.000000 37 H 2.147610 0.000000 38 C 1.398100 3.400230 0.000000 39 H 3.405610 4.964186 2.163565 0.000000 40 H 1.087083 2.460278 2.160968 4.310470 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.144120 -0.787124 0.241897 2 1 0 3.443412 -0.710831 1.288097 3 1 0 3.859097 -1.443781 -0.255208 4 6 0 3.243429 0.612383 -0.398939 5 1 0 3.047187 0.535630 -1.469073 6 1 0 4.276738 0.942681 -0.285296 7 6 0 2.336878 1.708782 0.204278 8 1 0 2.383030 1.658204 1.293053 9 1 0 2.747316 2.671942 -0.102163 10 6 0 0.864479 1.659698 -0.252195 11 1 0 0.391093 0.783765 0.176282 12 1 0 0.824406 1.594331 -1.340326 13 6 0 0.070294 2.893989 0.204322 14 1 0 0.549589 3.782983 -0.207923 15 1 0 0.114899 2.964037 1.292179 16 6 0 -1.409598 2.904267 -0.236845 17 1 0 -1.822533 3.869222 0.060069 18 1 0 -1.470933 2.846823 -1.324702 19 6 0 -2.288617 1.808223 0.401875 20 1 0 -1.841333 1.508415 1.350728 21 1 0 -3.273526 2.226282 0.614433 22 6 0 -2.482307 0.577468 -0.503614 23 1 0 -3.149075 0.835580 -1.327387 24 1 0 -1.523217 0.321131 -0.943346 25 6 0 -3.067569 -0.633103 0.260871 26 1 0 -2.873252 -0.522356 1.328220 27 1 0 -4.149665 -0.649930 0.125469 28 6 0 -2.477157 -1.984672 -0.186092 29 1 0 -2.909799 -2.777459 0.425263 30 1 0 -2.762216 -2.166967 -1.223158 31 6 0 -0.958912 -2.034782 -0.055273 32 6 0 -0.365833 -1.886490 1.202742 33 6 0 -0.157073 -1.994335 -1.200647 34 6 0 0.992902 -1.586536 1.309172 35 1 0 -0.971817 -1.938565 2.103865 36 6 0 1.201453 -1.694203 -1.094908 37 1 0 -0.597374 -2.125769 -2.185873 38 6 0 1.767812 -1.429450 0.155623 39 1 0 1.423037 -1.408273 2.291436 40 1 0 1.799124 -1.601787 -1.998234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6143984 0.4977480 0.3159618 Leave Link 202 at Fri Sep 25 18:14:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 288 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 288 basis functions, 544 primitive gaussians, 288 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1144.7708835909 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 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 18:14:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 288 RedAO= T NBF= 288 NBsUse= 288 1.00D-06 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 2519 NPtTot= 320096 NUsed= 338262 NTot= 338294 NSgBfM= 288 288 288 288 288 NAtAll= 40 40. Leave Link 302 at Fri Sep 25 18:14:12 2009, MaxMem= 157286400 cpu: 2.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 18:14:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -624.307943709930 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Sep 25 18:14:19 2009, MaxMem= 157286400 cpu: 7.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 337889 words used for storage of precomputed grid. IEnd= 608803 IEndB= 608803 NGot= 157286400 MDV= 156777470 LenX= 156777470 LenY= 156694085 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: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -623.642888036583 DIIS: error= 2.80D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -623.642888036583 IErMin= 1 ErrMin= 2.80D-02 ErrMax= 2.80D-02 EMaxC= 1.00D-01 BMatC= 4.56D-01 BMatP= 4.56D-01 IDIUse=3 WtCom= 7.20D-01 WtEn= 2.80D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.224 Goal= None Shift= 0.000 GapD= 0.224 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.94D-03 MaxDP=1.63D-01 OVMax= 1.76D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 2.07D-03 CP: 9.72D-01 E= -623.879962874776 Delta-E= -0.237074838194 Rises=F Damp=T DIIS: error= 6.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -623.879962874776 IErMin= 2 ErrMin= 6.28D-03 ErrMax= 6.28D-03 EMaxC= 1.00D-01 BMatC= 2.17D-02 BMatP= 4.56D-01 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.28D-02 Coeff-Com: 0.525D-01 0.948D+00 Coeff-En: 0.854D-01 0.915D+00 Coeff: 0.546D-01 0.945D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=3.49D-02 DE=-2.37D-01 OVMax= 9.89D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.52D-04 CP: 9.68D-01 8.21D-01 E= -624.160629122659 Delta-E= -0.280666247882 Rises=F Damp=F DIIS: error= 2.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -624.160629122659 IErMin= 3 ErrMin= 2.35D-03 ErrMax= 2.35D-03 EMaxC= 1.00D-01 BMatC= 5.27D-03 BMatP= 2.17D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.35D-02 Coeff-Com: -0.143D-01 0.293D+00 0.722D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.140D-01 0.286D+00 0.728D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.92D-04 MaxDP=1.26D-02 DE=-2.81D-01 OVMax= 1.45D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.36D-04 CP: 9.67D-01 8.75D-01 7.32D-01 E= -624.165088978690 Delta-E= -0.004459856032 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -624.165088978690 IErMin= 4 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 9.29D-04 BMatP= 5.27D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.864D-02 0.533D-01 0.320D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.618D-01 0.938D+00 Coeff: -0.852D-02 0.526D-01 0.317D+00 0.639D+00 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=5.57D-03 DE=-4.46D-03 OVMax= 9.31D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.34D-05 CP: 9.67D-01 8.69D-01 7.93D-01 7.03D-01 E= -624.165895747224 Delta-E= -0.000806768533 Rises=F Damp=F DIIS: error= 6.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -624.165895747224 IErMin= 5 ErrMin= 6.12D-04 ErrMax= 6.12D-04 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 9.29D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03 Coeff-Com: -0.343D-02 0.102D-01 0.125D+00 0.345D+00 0.524D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.515D-02 0.995D+00 Coeff: -0.341D-02 0.102D-01 0.124D+00 0.343D+00 0.526D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=2.65D-03 DE=-8.07D-04 OVMax= 4.72D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.00D-05 CP: 9.67D-01 8.69D-01 7.95D-01 7.16D-01 5.10D-01 E= -624.165999709609 Delta-E= -0.000103962386 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -624.165999709609 IErMin= 6 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: -0.120D-02 0.181D-02 0.462D-01 0.146D+00 0.300D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.189D-01 0.981D+00 Coeff: -0.120D-02 0.180D-02 0.461D-01 0.146D+00 0.299D+00 0.508D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=5.64D-04 DE=-1.04D-04 OVMax= 1.72D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 5.66D-06 CP: 9.67D-01 8.69D-01 7.95D-01 7.20D-01 5.95D-01 CP: 5.59D-01 E= -624.166009835476 Delta-E= -0.000010125867 Rises=F Damp=F DIIS: error= 9.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -624.166009835476 IErMin= 7 ErrMin= 9.04D-05 ErrMax= 9.04D-05 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-03 0.132D-03 0.169D-01 0.584D-01 0.137D+00 0.314D+00 Coeff-Com: 0.474D+00 Coeff: -0.400D-03 0.132D-03 0.169D-01 0.584D-01 0.137D+00 0.314D+00 Coeff: 0.474D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=2.51D-04 DE=-1.01D-05 OVMax= 4.95D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -624.165883445331 Delta-E= 0.000126390145 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -624.165883445331 IErMin= 1 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=2.51D-04 DE= 1.26D-04 OVMax= 1.99D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.90D-06 CP: 1.00D+00 E= -624.165883718704 Delta-E= -0.000000273372 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -624.165883718704 IErMin= 1 ErrMin= 2.01D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 9.65D-08 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D+00 0.686D+00 Coeff: 0.314D+00 0.686D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=1.20D-04 DE=-2.73D-07 OVMax= 2.20D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 9.69D-01 E= -624.165883729689 Delta-E= -0.000000010985 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -624.165883729689 IErMin= 1 ErrMin= 2.01D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 9.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.483D+00 0.519D+00 Coeff: -0.208D-02 0.483D+00 0.519D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=6.31D-05 DE=-1.10D-08 OVMax= 1.33D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 1.01D+00 5.01D-01 E= -624.165883818295 Delta-E= -0.000000088606 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -624.165883818295 IErMin= 4 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 8.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.263D+00 0.312D+00 0.439D+00 Coeff: -0.138D-01 0.263D+00 0.312D+00 0.439D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=1.29D-05 DE=-8.86D-08 OVMax= 2.75D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.87D-08 CP: 1.00D+00 1.01D+00 5.40D-01 5.31D-01 E= -624.165883822431 Delta-E= -0.000000004136 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -624.165883822431 IErMin= 5 ErrMin= 6.28D-07 ErrMax= 6.28D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 3.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.810D-01 0.100D+00 0.204D+00 0.621D+00 Coeff: -0.587D-02 0.810D-01 0.100D+00 0.204D+00 0.621D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.79D-08 MaxDP=2.52D-06 DE=-4.14D-09 OVMax= 4.02D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.01D+00 5.38D-01 5.59D-01 7.67D-01 E= -624.165883822572 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 9.72D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -624.165883822572 IErMin= 6 ErrMin= 9.72D-08 ErrMax= 9.72D-08 EMaxC= 1.00D-01 BMatC= 5.15D-12 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.155D-01 0.199D-01 0.512D-01 0.236D+00 0.679D+00 Coeff: -0.146D-02 0.155D-01 0.199D-01 0.512D-01 0.236D+00 0.679D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=3.87D-07 DE=-1.41D-10 OVMax= 5.67D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 7.28D-09 CP: 1.00D+00 1.01D+00 5.38D-01 5.59D-01 7.79D-01 CP: 8.16D-01 E= -624.165883822574 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -624.165883822574 IErMin= 7 ErrMin= 3.02D-08 ErrMax= 3.02D-08 EMaxC= 1.00D-01 BMatC= 8.60D-13 BMatP= 5.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03-0.705D-03-0.576D-03 0.331D-02 0.459D-01 0.331D+00 Coeff-Com: 0.622D+00 Coeff: -0.111D-03-0.705D-03-0.576D-03 0.331D-02 0.459D-01 0.331D+00 Coeff: 0.622D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=1.05D-07 DE=-1.82D-12 OVMax= 2.93D-07 SCF Done: E(RB3LYP) = -624.165883823 A.U. after 14 cycles Convg = 0.4173D-08 -V/T = 2.0097 KE= 6.181890227233D+02 PE=-3.732848038094D+03 EE= 1.345722247957D+03 Leave Link 502 at Fri Sep 25 18:21:56 2009, MaxMem= 157286400 cpu: 455.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 288 NBasis= 288 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 288 NOA= 60 NOB= 60 NVA= 228 NVB= 228 Leave Link 801 at Fri Sep 25 18:21:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Leave Link 1101 at Fri Sep 25 18:21:57 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Sep 25 18:21:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 40. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286077. G2DrvN: will do 41 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Fri Sep 25 18:47:06 2009, MaxMem= 157286400 cpu: 1507.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 157285996 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=5. 120 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.68D+02 6.54D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.94D+01 1.33D+00. 120 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.33D-01 7.38D-02. 120 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 4.96D-04 1.56D-03. 120 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.88D-07 5.04D-05. 62 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.27D-10 1.30D-06. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.41D-13 2.91D-08. Inverted reduced A of dimension 665 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Fri Sep 25 19:25:32 2009, MaxMem= 157286400 cpu: 2304.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18631 -10.18582 -10.18206 -10.18193 -10.18148 Alpha occ. eigenvalues -- -10.18082 -10.17996 -10.17947 -10.17640 -10.17401 Alpha occ. eigenvalues -- -10.17044 -10.16744 -10.16710 -10.16657 -10.16505 Alpha occ. eigenvalues -- -10.16129 -0.85403 -0.80454 -0.80170 -0.76346 Alpha occ. eigenvalues -- -0.75791 -0.73866 -0.70091 -0.69579 -0.63318 Alpha occ. eigenvalues -- -0.62235 -0.60246 -0.57402 -0.56905 -0.55642 Alpha occ. eigenvalues -- -0.55335 -0.48673 -0.47584 -0.46601 -0.45508 Alpha occ. eigenvalues -- -0.44779 -0.43208 -0.42668 -0.42379 -0.41923 Alpha occ. eigenvalues -- -0.41483 -0.40063 -0.38706 -0.37531 -0.36595 Alpha occ. eigenvalues -- -0.36429 -0.35669 -0.34998 -0.34135 -0.34048 Alpha occ. eigenvalues -- -0.32322 -0.32078 -0.31686 -0.31615 -0.31313 Alpha occ. eigenvalues -- -0.30346 -0.29229 -0.28798 -0.24456 -0.22377 Alpha virt. eigenvalues -- -0.00060 0.00640 0.09261 0.10114 0.10137 Alpha virt. eigenvalues -- 0.10864 0.12123 0.12680 0.13388 0.13654 Alpha virt. eigenvalues -- 0.13894 0.14746 0.15590 0.16136 0.16596 Alpha virt. eigenvalues -- 0.17045 0.17988 0.18367 0.18660 0.18943 Alpha virt. eigenvalues -- 0.20233 0.20286 0.20906 0.21399 0.21626 Alpha virt. eigenvalues -- 0.22260 0.22863 0.23412 0.24041 0.25239 Alpha virt. eigenvalues -- 0.26033 0.26967 0.27788 0.28943 0.29469 Alpha virt. eigenvalues -- 0.30052 0.30345 0.32870 0.34107 0.35592 Alpha virt. eigenvalues -- 0.35911 0.36267 0.48403 0.49751 0.50218 Alpha virt. eigenvalues -- 0.51479 0.51840 0.52894 0.53516 0.54092 Alpha virt. eigenvalues -- 0.55349 0.55541 0.56297 0.57597 0.58950 Alpha virt. eigenvalues -- 0.59337 0.59835 0.61205 0.62038 0.62668 Alpha virt. eigenvalues -- 0.63490 0.65007 0.65354 0.65639 0.66658 Alpha virt. eigenvalues -- 0.67101 0.68972 0.69629 0.70244 0.71124 Alpha virt. eigenvalues -- 0.72455 0.74433 0.75231 0.76267 0.77102 Alpha virt. eigenvalues -- 0.78618 0.79575 0.80639 0.81739 0.83341 Alpha virt. eigenvalues -- 0.83650 0.83927 0.84248 0.84919 0.85691 Alpha virt. eigenvalues -- 0.86583 0.87640 0.89105 0.89417 0.90250 Alpha virt. eigenvalues -- 0.90445 0.91355 0.91794 0.92417 0.93836 Alpha virt. eigenvalues -- 0.94322 0.95416 0.95641 0.96185 0.96930 Alpha virt. eigenvalues -- 0.97232 0.98848 0.99008 0.99177 1.00168 Alpha virt. eigenvalues -- 1.00415 1.02033 1.03678 1.04949 1.06975 Alpha virt. eigenvalues -- 1.08689 1.12337 1.14006 1.15861 1.17699 Alpha virt. eigenvalues -- 1.18118 1.19035 1.19628 1.23445 1.27989 Alpha virt. eigenvalues -- 1.30242 1.32368 1.34293 1.36279 1.40737 Alpha virt. eigenvalues -- 1.44027 1.44504 1.47007 1.48096 1.49181 Alpha virt. eigenvalues -- 1.51641 1.52662 1.53803 1.55702 1.59327 Alpha virt. eigenvalues -- 1.63266 1.64939 1.66128 1.67850 1.69840 Alpha virt. eigenvalues -- 1.73496 1.74070 1.75884 1.79012 1.80468 Alpha virt. eigenvalues -- 1.83575 1.84026 1.84455 1.84645 1.87316 Alpha virt. eigenvalues -- 1.88619 1.88805 1.89708 1.92426 1.93064 Alpha virt. eigenvalues -- 1.95675 1.96959 1.97398 1.98400 2.00293 Alpha virt. eigenvalues -- 2.01295 2.02491 2.02836 2.04471 2.05761 Alpha virt. eigenvalues -- 2.06462 2.08550 2.08992 2.12902 2.14659 Alpha virt. eigenvalues -- 2.16787 2.17362 2.19451 2.20637 2.24297 Alpha virt. eigenvalues -- 2.25721 2.27434 2.29979 2.30526 2.31597 Alpha virt. eigenvalues -- 2.33056 2.34862 2.36075 2.36754 2.38923 Alpha virt. eigenvalues -- 2.39924 2.42299 2.43088 2.44557 2.45949 Alpha virt. eigenvalues -- 2.46914 2.48047 2.49889 2.57763 2.61286 Alpha virt. eigenvalues -- 2.61660 2.63037 2.63497 2.65472 2.68251 Alpha virt. eigenvalues -- 2.68859 2.73697 2.75853 2.76983 2.77612 Alpha virt. eigenvalues -- 2.80877 2.82882 2.84288 2.84717 2.91466 Alpha virt. eigenvalues -- 3.08892 3.41414 4.11186 4.13110 4.16237 Alpha virt. eigenvalues -- 4.16527 4.23940 4.25282 4.32381 4.35617 Alpha virt. eigenvalues -- 4.39230 4.47181 4.48799 4.51356 4.53328 Alpha virt. eigenvalues -- 4.59009 4.60139 4.73910 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18582 -10.18206 -10.18193 -10.18148 1 1 C 1S -0.00008 0.01945 -0.00314 -0.00221 -0.00528 2 2S -0.00006 0.00095 -0.00035 -0.00029 -0.00045 3 2PX -0.00003 0.00017 0.00000 0.00001 -0.00003 4 2PY 0.00000 0.00006 -0.00002 0.00000 -0.00005 5 2PZ 0.00000 -0.00004 -0.00001 0.00003 -0.00001 6 3S 0.00100 0.00178 0.00128 0.00057 0.00226 7 3PX -0.00030 -0.00130 -0.00043 -0.00023 -0.00057 8 3PY -0.00026 -0.00069 0.00004 0.00006 -0.00005 9 3PZ -0.00005 0.00049 -0.00001 -0.00040 -0.00043 10 4XX 0.00000 -0.00051 0.00005 0.00003 0.00006 11 4YY 0.00000 -0.00035 -0.00002 -0.00002 0.00005 12 4ZZ 0.00000 -0.00026 0.00000 -0.00002 0.00004 13 4XY 0.00001 -0.00021 0.00004 0.00002 0.00005 14 4XZ 0.00000 -0.00002 -0.00001 0.00003 0.00002 15 4YZ 0.00001 0.00001 -0.00001 0.00001 0.00000 16 2 H 1S -0.00002 -0.00008 -0.00007 0.00000 -0.00002 17 2S 0.00000 -0.00027 -0.00003 0.00015 -0.00005 18 3 H 1S -0.00003 -0.00011 -0.00001 -0.00007 -0.00004 19 2S -0.00005 0.00042 -0.00002 -0.00002 -0.00005 20 4 C 1S -0.00001 -0.00034 -0.00003 -0.00005 0.00011 21 2S -0.00001 -0.00036 0.00004 0.00001 0.00010 22 2PX 0.00000 0.00014 0.00002 0.00000 -0.00002 23 2PY 0.00000 0.00009 0.00001 0.00002 0.00001 24 2PZ 0.00000 -0.00003 0.00001 0.00000 -0.00002 25 3S 0.00008 0.00165 -0.00036 -0.00011 -0.00077 26 3PX -0.00002 -0.00070 -0.00001 -0.00003 0.00014 27 3PY 0.00009 -0.00042 0.00014 0.00027 0.00032 28 3PZ -0.00003 0.00002 -0.00025 0.00000 -0.00005 29 4XX 0.00001 -0.00012 0.00001 0.00001 0.00004 30 4YY 0.00000 -0.00005 0.00000 -0.00001 0.00002 31 4ZZ 0.00000 -0.00016 0.00000 0.00000 0.00003 32 4XY -0.00001 0.00002 -0.00001 -0.00001 0.00000 33 4XZ 0.00001 -0.00001 0.00003 0.00001 0.00002 34 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00001 35 5 H 1S -0.00001 -0.00007 -0.00001 0.00001 0.00004 36 2S -0.00001 -0.00043 -0.00007 0.00000 0.00010 37 6 H 1S -0.00001 -0.00002 0.00001 0.00000 0.00001 38 2S 0.00001 0.00036 0.00010 0.00000 0.00002 39 7 C 1S 0.00004 -0.00011 0.00002 0.00008 0.00001 40 2S 0.00005 0.00005 0.00001 0.00009 0.00002 41 2PX 0.00000 0.00005 -0.00002 0.00001 0.00003 42 2PY -0.00001 0.00015 -0.00001 -0.00001 0.00001 43 2PZ -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 44 3S -0.00031 -0.00067 0.00026 -0.00059 -0.00012 45 3PX 0.00006 -0.00017 -0.00007 0.00008 -0.00003 46 3PY -0.00004 0.00004 -0.00015 0.00012 -0.00016 47 3PZ 0.00022 0.00049 0.00022 0.00024 0.00008 48 4XX 0.00000 0.00000 0.00002 0.00001 0.00000 49 4YY 0.00001 -0.00010 -0.00001 0.00002 0.00000 50 4ZZ 0.00001 -0.00004 0.00001 0.00003 0.00002 51 4XY 0.00001 -0.00004 0.00001 0.00000 -0.00001 52 4XZ -0.00002 -0.00003 -0.00001 -0.00002 0.00001 53 4YZ 0.00001 -0.00001 0.00002 -0.00001 0.00002 54 8 H 1S -0.00001 0.00000 -0.00004 0.00000 -0.00004 55 2S -0.00006 -0.00027 -0.00012 -0.00005 0.00004 56 9 H 1S 0.00003 0.00005 0.00003 0.00003 0.00003 57 2S 0.00001 0.00027 -0.00003 0.00000 0.00007 58 10 C 1S 0.00013 0.00002 0.00026 0.00010 0.00004 59 2S 0.00013 0.00017 0.00030 0.00012 0.00009 60 2PX -0.00008 -0.00012 -0.00006 -0.00009 -0.00004 61 2PY -0.00007 0.00015 -0.00008 0.00000 0.00001 62 2PZ 0.00003 0.00005 0.00005 0.00003 -0.00003 63 3S -0.00088 -0.00153 -0.00229 -0.00079 -0.00071 64 3PX 0.00065 0.00104 0.00051 0.00079 0.00031 65 3PY 0.00044 -0.00055 0.00089 -0.00004 0.00023 66 3PZ -0.00034 -0.00056 -0.00057 -0.00019 -0.00001 67 4XX 0.00009 0.00003 0.00014 0.00008 0.00004 68 4YY 0.00007 -0.00004 0.00013 0.00002 0.00001 69 4ZZ 0.00007 0.00002 0.00014 0.00006 0.00002 70 4XY 0.00000 0.00007 -0.00001 0.00001 0.00001 71 4XZ 0.00002 0.00003 0.00001 0.00002 0.00001 72 4YZ 0.00001 -0.00005 0.00002 -0.00002 0.00001 73 11 H 1S -0.00005 -0.00026 -0.00027 -0.00008 -0.00010 74 2S 0.00095 0.00158 0.00246 0.00065 0.00086 75 12 H 1S 0.00006 0.00002 0.00005 0.00003 0.00003 76 2S -0.00015 -0.00021 0.00007 -0.00002 0.00012 77 13 C 1S -0.00005 -0.00006 0.00004 -0.00004 0.00001 78 2S -0.00006 -0.00015 0.00003 -0.00009 -0.00001 79 2PX 0.00004 0.00004 0.00003 0.00000 0.00002 80 2PY 0.00001 -0.00008 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-0.048409 -0.033039 -0.039056 0.004950 -0.004177 23 H -0.035224 0.005168 -0.009388 0.001443 -0.000176 0.001639 24 H -0.046598 0.001141 0.004709 -0.007813 0.000479 -0.000023 25 C 5.041942 0.380001 0.361976 0.359787 -0.036292 -0.038411 26 H 0.380001 0.601644 -0.035215 -0.039239 -0.004528 0.005943 27 H 0.361976 -0.035215 0.607756 -0.030473 -0.001715 -0.004489 28 C 0.359787 -0.039239 -0.030473 5.136127 0.353337 0.361181 29 H -0.036292 -0.004528 -0.001715 0.353337 0.607811 -0.033637 30 H -0.038411 0.005943 -0.004489 0.361181 -0.033637 0.604516 31 C -0.045819 -0.008934 0.005071 0.367705 -0.030249 -0.035382 32 C -0.005356 0.005121 0.000171 -0.066426 -0.004605 0.005248 33 C -0.003288 0.000042 -0.000033 -0.049237 0.003217 -0.005559 34 C 0.000348 -0.000111 0.000000 0.006165 -0.000108 -0.000188 35 H 0.000010 0.002697 -0.000102 -0.008053 0.002920 0.000052 36 C -0.000125 0.000014 0.000000 0.007349 -0.000244 0.000221 37 H 0.000173 0.000005 -0.000015 -0.010710 0.000127 0.007354 38 C 0.000042 -0.000007 -0.000001 0.000541 -0.000001 -0.000002 39 H 0.000006 0.000006 0.000000 -0.000188 -0.000001 0.000003 40 H 0.000003 0.000000 0.000000 -0.000190 0.000003 -0.000009 31 32 33 34 35 36 1 C 0.000578 0.007445 0.006207 -0.049334 -0.000193 -0.065994 2 H -0.000003 0.000239 -0.000190 -0.005887 -0.000009 0.005204 3 H -0.000002 -0.000259 -0.000096 0.003156 0.000003 -0.004937 4 C 0.000047 -0.000150 0.000345 -0.002715 0.000003 -0.004746 5 H -0.000004 0.000013 -0.000099 0.000045 0.000000 0.004374 6 H 0.000000 0.000001 0.000000 -0.000035 0.000000 0.000120 7 C 0.000016 0.000003 -0.000076 0.002673 0.000000 -0.001806 8 H 0.000000 0.000036 -0.000012 0.000912 -0.000002 0.000137 9 H 0.000000 0.000001 -0.000002 -0.000031 0.000000 -0.000011 10 C -0.000273 -0.001654 0.000606 -0.004798 -0.000007 0.001330 11 H 0.001165 0.004586 -0.001473 0.003827 0.000031 -0.004136 12 H -0.000033 0.000009 -0.000101 0.000151 0.000000 0.001105 13 C -0.000020 -0.000047 0.000036 0.000041 0.000001 0.000146 14 H 0.000000 0.000000 0.000000 -0.000004 0.000000 -0.000003 15 H -0.000002 0.000010 -0.000002 0.000039 0.000000 0.000002 16 C -0.000035 -0.000006 -0.000010 0.000012 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000004 0.000001 0.000000 0.000000 0.000000 -0.000001 19 C 0.000401 -0.000305 0.000037 -0.000124 -0.000037 0.000016 20 H 0.000078 0.000837 0.000007 0.000070 0.000093 -0.000012 21 H -0.000002 0.000001 -0.000002 0.000001 -0.000001 0.000000 22 C -0.007366 -0.000927 -0.002464 0.000277 0.000139 -0.000424 23 H 0.000002 0.000086 0.000130 -0.000002 0.000003 0.000000 24 H 0.004494 -0.000799 0.008058 -0.000525 0.000005 0.000456 25 C -0.045819 -0.005356 -0.003288 0.000348 0.000010 -0.000125 26 H -0.008934 0.005121 0.000042 -0.000111 0.002697 0.000014 27 H 0.005071 0.000171 -0.000033 0.000000 -0.000102 0.000000 28 C 0.367705 -0.066426 -0.049237 0.006165 -0.008053 0.007349 29 H -0.030249 -0.004605 0.003217 -0.000108 0.002920 -0.000244 30 H -0.035382 0.005248 -0.005559 -0.000188 0.000052 0.000221 31 C 4.660063 0.540264 0.553188 -0.024511 -0.046417 -0.030420 32 C 0.540264 5.004301 -0.036644 0.490222 0.353030 -0.051077 33 C 0.553188 -0.036644 4.974150 -0.048625 0.005616 0.492923 34 C -0.024511 0.490222 -0.048625 4.984462 -0.041847 -0.037735 35 H -0.046417 0.353030 0.005616 -0.041847 0.609074 0.000609 36 C -0.030420 -0.051077 0.492923 -0.037735 0.000609 5.000393 37 H -0.040518 0.006196 0.351476 0.000549 -0.000171 -0.044411 38 C -0.030483 -0.029751 -0.022332 0.554184 0.003979 0.542157 39 H 0.003652 -0.044643 0.000528 0.351463 -0.005249 0.006173 40 H 0.004036 0.000571 -0.042044 0.005689 0.000021 0.353246 37 38 39 40 1 C -0.000188 0.363433 -0.010702 -0.008381 2 H 0.000003 -0.036242 0.007439 0.000047 3 H -0.000001 -0.031436 0.000149 0.002835 4 C 0.000004 -0.043537 0.000158 0.000503 5 H 0.000005 -0.008329 0.000008 0.002440 6 H 0.000000 0.005419 -0.000016 -0.000104 7 C 0.000000 -0.002338 -0.000062 0.000091 8 H 0.000000 -0.000998 0.000317 0.000002 9 H 0.000000 0.000030 -0.000001 0.000001 10 C -0.000009 0.000711 0.000007 -0.000084 11 H 0.000011 -0.000404 -0.000037 0.000039 12 H 0.000001 -0.000029 0.000001 0.000139 13 C 0.000001 0.000125 -0.000001 0.000001 14 H 0.000000 -0.000006 0.000000 0.000000 15 H 0.000000 0.000002 0.000002 0.000000 16 C -0.000001 0.000006 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000005 -0.000007 0.000000 0.000000 20 H 0.000000 -0.000011 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000054 0.000073 0.000000 -0.000005 23 H 0.000008 -0.000001 0.000000 0.000000 24 H 0.000185 -0.000202 -0.000001 -0.000019 25 C 0.000173 0.000042 0.000006 0.000003 26 H 0.000005 -0.000007 0.000006 0.000000 27 H -0.000015 -0.000001 0.000000 0.000000 28 C -0.010710 0.000541 -0.000188 -0.000190 29 H 0.000127 -0.000001 -0.000001 0.000003 30 H 0.007354 -0.000002 0.000003 -0.000009 31 C -0.040518 -0.030483 0.003652 0.004036 32 C 0.006196 -0.029751 -0.044643 0.000571 33 C 0.351476 -0.022332 0.000528 -0.042044 34 C 0.000549 0.554184 0.351463 0.005689 35 H -0.000171 0.003979 -0.005249 0.000021 36 C -0.044411 0.542157 0.006173 0.353246 37 H 0.607764 0.003648 0.000019 -0.005256 38 C 0.003648 4.655748 -0.040230 -0.046505 39 H 0.000019 -0.040230 0.608501 -0.000170 40 H -0.005256 -0.046505 -0.000170 0.610097 Mulliken atomic charges: 1 1 C -0.343468 2 H 0.135798 3 H 0.141158 4 C -0.255039 5 H 0.132147 6 H 0.130680 7 C -0.254643 8 H 0.125568 9 H 0.126431 10 C -0.259700 11 H 0.165993 12 H 0.121621 13 C -0.258401 14 H 0.121872 15 H 0.124847 16 C -0.261504 17 H 0.124836 18 H 0.128542 19 C -0.258920 20 H 0.131965 21 H 0.127987 22 C -0.272099 23 H 0.127113 24 H 0.158282 25 C -0.256558 26 H 0.134360 27 H 0.133141 28 C -0.344769 29 H 0.138872 30 H 0.135662 31 C 0.159719 32 C -0.175744 33 C -0.184278 34 C -0.187709 35 H 0.123805 36 C -0.169890 37 H 0.123693 38 C 0.162756 39 H 0.122870 40 H 0.123003 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066512 2 H 0.000000 3 H 0.000000 4 C 0.007788 5 H 0.000000 6 H 0.000000 7 C -0.002644 8 H 0.000000 9 H 0.000000 10 C 0.027915 11 H 0.000000 12 H 0.000000 13 C -0.011681 14 H 0.000000 15 H 0.000000 16 C -0.008126 17 H 0.000000 18 H 0.000000 19 C 0.001032 20 H 0.000000 21 H 0.000000 22 C 0.013296 23 H 0.000000 24 H 0.000000 25 C 0.010943 26 H 0.000000 27 H 0.000000 28 C -0.070234 29 H 0.000000 30 H 0.000000 31 C 0.159719 32 C -0.051938 33 C -0.060585 34 C -0.064839 35 H 0.000000 36 C -0.046887 37 H 0.000000 38 C 0.162756 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.137020 2 H -0.043128 3 H -0.067038 4 C 0.119648 5 H -0.036647 6 H -0.081590 7 C 0.113040 8 H -0.039579 9 H -0.057887 10 C 0.055238 11 H -0.022130 12 H -0.040782 13 C 0.131051 14 H -0.065523 15 H -0.049724 16 C 0.108909 17 H -0.077881 18 H -0.042138 19 C 0.106053 20 H -0.037016 21 H -0.059509 22 C 0.071331 23 H -0.061856 24 H -0.014519 25 C 0.098958 26 H -0.032045 27 H -0.065872 28 C 0.151138 29 H -0.069222 30 H -0.043512 31 C -0.000935 32 C -0.038520 33 C -0.032371 34 C -0.048814 35 H 0.017233 36 C -0.041558 37 H 0.015337 38 C 0.011737 39 H 0.015839 40 H 0.017264 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026855 2 H 0.000000 3 H 0.000000 4 C 0.001411 5 H 0.000000 6 H 0.000000 7 C 0.015574 8 H 0.000000 9 H 0.000000 10 C -0.007675 11 H 0.000000 12 H 0.000000 13 C 0.015803 14 H 0.000000 15 H 0.000000 16 C -0.011110 17 H 0.000000 18 H 0.000000 19 C 0.009528 20 H 0.000000 21 H 0.000000 22 C -0.005044 23 H 0.000000 24 H 0.000000 25 C 0.001041 26 H 0.000000 27 H 0.000000 28 C 0.038403 29 H 0.000000 30 H 0.000000 31 C -0.000935 32 C -0.021287 33 C -0.017034 34 C -0.032975 35 H 0.000000 36 C -0.024294 37 H 0.000000 38 C 0.011737 39 H 0.000000 40 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3792.5608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0073 Y= 0.2024 Z= -0.0482 Tot= 0.2082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.6493 YY= -104.4758 ZZ= -95.8613 XY= 1.4376 XZ= -0.0934 YZ= 0.1739 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3462 YY= -5.4803 ZZ= 3.1342 XY= 1.4376 XZ= -0.0934 YZ= 0.1739 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9813 YYY= 15.5172 ZZZ= 0.4429 XYY= -5.0802 XXY= -1.9515 XXZ= -1.7678 XZZ= 1.6213 YZZ= -5.3292 YYZ= -2.0035 XYZ= 0.7491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2651.5270 YYYY= -2172.6331 ZZZZ= -454.1632 XXXY= -0.0732 XXXZ= 6.1461 YYYX= 16.2290 YYYZ= -0.5437 ZZZX= 2.4421 ZZZY= 1.5397 XXYY= -796.8463 XXZZ= -519.3384 YYZZ= -424.0363 XXYZ= 0.8504 YYXZ= -8.4127 ZZXY= 2.3566 N-N= 1.144770883591D+03 E-N=-3.732848054906D+03 KE= 6.181890227233D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186311 15.881345 2 O -10.185819 15.881249 3 O -10.182057 15.876062 4 O -10.181928 15.878926 5 O -10.181480 15.886312 6 O -10.180821 15.883867 7 O -10.179965 15.884890 8 O -10.179466 15.884826 9 O -10.176404 15.885442 10 O -10.174005 15.885262 11 O -10.170444 15.885369 12 O -10.167445 15.883306 13 O -10.167101 15.886076 14 O -10.166572 15.886058 15 O -10.165047 15.885580 16 O -10.161294 15.885323 17 O -0.854026 1.452709 18 O -0.804541 1.355682 19 O -0.801697 1.303861 20 O -0.763457 1.363421 21 O -0.757911 1.441538 22 O -0.738661 1.585666 23 O -0.700912 1.499740 24 O -0.695789 1.411597 25 O -0.633182 1.467427 26 O -0.622350 1.430758 27 O -0.602460 1.395800 28 O -0.574020 1.337245 29 O -0.569053 1.340105 30 O -0.556416 1.219276 31 O -0.553352 1.243558 32 O -0.486730 1.070333 33 O -0.475839 0.927540 34 O -0.466012 1.042796 35 O -0.455077 1.038027 36 O -0.447789 1.213763 37 O -0.432078 1.060052 38 O -0.426679 1.050564 39 O -0.423787 1.087360 40 O -0.419225 1.098947 41 O -0.414830 1.192131 42 O -0.400635 1.141657 43 O -0.387061 1.192106 44 O -0.375310 1.130110 45 O -0.365947 1.225809 46 O -0.364294 1.240996 47 O -0.356685 1.160860 48 O -0.349982 1.175914 49 O -0.341352 1.251510 50 O -0.340479 1.213239 51 O -0.323222 1.231679 52 O -0.320775 1.200856 53 O -0.316855 1.228398 54 O -0.316150 1.243339 55 O -0.313128 1.301616 56 O -0.303463 1.270828 57 O -0.292293 1.360235 58 O -0.287985 1.384615 59 O -0.244563 1.122008 60 O -0.223765 1.248948 61 V -0.000603 1.316279 62 V 0.006396 1.407001 63 V 0.092612 0.928046 64 V 0.101138 0.933698 65 V 0.101372 0.928904 66 V 0.108640 0.872447 67 V 0.121230 0.991824 68 V 0.126796 0.931558 69 V 0.133881 0.960717 70 V 0.136539 1.126362 71 V 0.138935 0.957334 72 V 0.147455 1.149211 73 V 0.155903 1.171380 74 V 0.161360 1.085519 75 V 0.165956 1.114877 76 V 0.170445 1.142593 77 V 0.179876 1.064425 78 V 0.183674 1.152586 79 V 0.186597 1.061978 80 V 0.189426 1.083560 81 V 0.202328 1.138920 82 V 0.202861 1.210193 83 V 0.209064 1.174805 84 V 0.213990 1.225097 85 V 0.216263 1.258157 86 V 0.222595 1.234153 87 V 0.228627 1.357096 88 V 0.234118 1.372801 89 V 0.240413 1.600676 90 V 0.252388 1.528580 91 V 0.260329 1.665809 92 V 0.269673 1.630066 93 V 0.277876 1.333164 94 V 0.289432 1.657001 95 V 0.294687 1.721731 96 V 0.300524 1.686227 97 V 0.303453 1.605728 98 V 0.328704 1.501750 99 V 0.341068 1.638766 100 V 0.355917 1.675201 101 V 0.359112 1.684570 102 V 0.362668 1.717721 103 V 0.484026 1.792663 104 V 0.497514 1.797040 105 V 0.502180 1.894967 106 V 0.514788 1.744625 107 V 0.518405 1.788292 108 V 0.528940 1.842138 109 V 0.535161 1.866784 110 V 0.540918 2.061211 111 V 0.553490 2.255111 112 V 0.555410 1.911360 113 V 0.562972 2.021286 114 V 0.575972 1.845157 115 V 0.589496 2.113362 116 V 0.593371 2.210224 117 V 0.598352 2.125791 118 V 0.612046 2.017939 119 V 0.620381 1.986728 120 V 0.626680 2.124754 121 V 0.634898 2.589510 122 V 0.650072 2.492642 123 V 0.653538 2.366285 124 V 0.656391 2.431551 125 V 0.666581 2.360484 126 V 0.671011 2.212877 127 V 0.689723 2.475573 128 V 0.696288 2.467604 129 V 0.702439 2.427472 130 V 0.711242 2.459404 131 V 0.724553 2.281401 132 V 0.744331 2.397749 133 V 0.752311 2.304114 134 V 0.762673 2.510022 135 V 0.771022 2.357785 136 V 0.786185 2.323035 137 V 0.795755 2.435474 138 V 0.806391 2.473451 139 V 0.817387 2.631121 140 V 0.833413 2.706007 141 V 0.836500 2.652415 142 V 0.839270 2.603394 143 V 0.842478 2.734205 144 V 0.849193 2.523815 145 V 0.856908 2.682266 146 V 0.865834 2.652253 147 V 0.876405 2.500687 148 V 0.891051 2.611611 149 V 0.894174 2.626552 150 V 0.902501 2.647309 151 V 0.904453 2.536633 152 V 0.913555 2.519724 153 V 0.917939 2.518900 154 V 0.924172 2.573940 155 V 0.938362 2.443763 156 V 0.943217 2.452172 157 V 0.954163 2.549973 158 V 0.956413 2.629089 159 V 0.961846 2.656058 160 V 0.969296 2.669213 161 V 0.972319 2.501513 162 V 0.988483 2.489934 163 V 0.990080 2.642472 164 V 0.991771 2.675970 165 V 1.001679 2.483879 166 V 1.004146 2.190283 167 V 1.020330 2.534158 168 V 1.036776 2.357327 169 V 1.049491 2.452313 170 V 1.069749 2.339998 171 V 1.086887 2.425557 172 V 1.123366 2.260290 173 V 1.140061 2.320703 174 V 1.158615 2.339978 175 V 1.176994 2.375609 176 V 1.181175 2.380957 177 V 1.190355 2.350896 178 V 1.196278 2.442036 179 V 1.234451 2.479323 180 V 1.279891 2.443562 181 V 1.302416 2.403787 182 V 1.323684 2.407484 183 V 1.342929 2.499247 184 V 1.362788 2.518758 185 V 1.407375 2.499845 186 V 1.440270 2.588057 187 V 1.445043 2.532007 188 V 1.470073 2.594084 189 V 1.480962 2.638079 190 V 1.491806 2.660854 191 V 1.516408 2.682089 192 V 1.526616 2.696068 193 V 1.538034 2.609134 194 V 1.557019 2.658078 195 V 1.593274 2.683462 196 V 1.632655 2.840297 197 V 1.649386 2.807145 198 V 1.661278 2.751250 199 V 1.678497 2.783844 200 V 1.698404 2.846227 201 V 1.734960 2.973405 202 V 1.740699 2.924470 203 V 1.758836 2.896154 204 V 1.790117 3.028729 205 V 1.804682 3.125488 206 V 1.835755 3.130759 207 V 1.840263 3.084781 208 V 1.844547 3.179798 209 V 1.846455 3.157289 210 V 1.873164 3.181127 211 V 1.886193 3.160950 212 V 1.888050 3.205451 213 V 1.897078 3.242389 214 V 1.924265 3.212633 215 V 1.930644 3.214498 216 V 1.956753 3.310405 217 V 1.969586 3.303046 218 V 1.973985 3.271099 219 V 1.983999 3.425373 220 V 2.002933 3.338061 221 V 2.012949 3.373276 222 V 2.024912 3.379509 223 V 2.028364 3.336989 224 V 2.044714 3.389503 225 V 2.057614 3.556281 226 V 2.064622 3.433976 227 V 2.085497 3.456174 228 V 2.089920 3.453441 229 V 2.129019 3.373853 230 V 2.146592 3.480485 231 V 2.167872 3.490015 232 V 2.173616 3.398561 233 V 2.194509 3.545702 234 V 2.206368 3.580979 235 V 2.242965 3.596421 236 V 2.257210 3.608155 237 V 2.274336 3.601264 238 V 2.299787 3.612901 239 V 2.305260 3.640181 240 V 2.315973 3.667408 241 V 2.330557 3.634435 242 V 2.348625 3.723888 243 V 2.360746 3.742671 244 V 2.367539 3.725076 245 V 2.389226 3.757452 246 V 2.399244 3.767673 247 V 2.422987 3.781524 248 V 2.430881 3.805453 249 V 2.445571 3.832383 250 V 2.459494 3.846104 251 V 2.469145 3.810884 252 V 2.480471 3.871373 253 V 2.498888 3.877985 254 V 2.577629 4.175513 255 V 2.612861 4.046208 256 V 2.616596 4.136164 257 V 2.630370 4.249486 258 V 2.634965 4.172923 259 V 2.654725 4.207913 260 V 2.682514 4.127130 261 V 2.688592 4.113102 262 V 2.736972 4.297225 263 V 2.758530 4.377381 264 V 2.769830 4.367495 265 V 2.776117 4.451670 266 V 2.808774 4.523963 267 V 2.828819 4.374317 268 V 2.842879 4.548261 269 V 2.847170 4.500399 270 V 2.914665 4.459737 271 V 3.088922 4.975877 272 V 3.414135 5.244654 273 V 4.111860 10.164259 274 V 4.131104 10.191703 275 V 4.162371 10.261421 276 V 4.165270 10.252601 277 V 4.239402 10.310896 278 V 4.252815 10.356737 279 V 4.323810 10.337899 280 V 4.356174 10.244937 281 V 4.392302 10.459997 282 V 4.471814 10.420455 283 V 4.487993 10.502043 284 V 4.513556 10.501653 285 V 4.533280 10.419907 286 V 4.590089 10.472148 287 V 4.601391 10.566932 288 V 4.739099 10.490311 Total kinetic energy from orbitals= 6.181890227233D+02 Exact polarizability: 191.452 9.951 138.353 -0.110 1.644 142.086 Approx polarizability: 268.925 18.687 180.875 -1.061 3.402 256.156 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Sep 25 19:25:33 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 19:25:34 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 19:25:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 19:48:24 2009, MaxMem= 157286400 cpu: 1367.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.86901487D-03 7.96357210D-02-1.89661266D-02 Polarizability= 1.91452445D+02 9.95124636D+00 1.38353067D+02 -1.10469541D-01 1.64445385D+00 1.42085766D+02 Full mass-weighted force constant matrix: Low frequencies --- -96.2449 -87.9326 -42.2012 -34.7148 -28.9256 -0.0007 Low frequencies --- 0.0002 0.0008 17.3656 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.3421596 4.7087535 1.9710111 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 4 5 A A A A A Frequencies --- -94.5422 -77.5321 -27.4994 87.1667 97.2168 Reduced masses --- 1.9134 1.8839 2.5814 2.6995 3.5728 Force constants --- 0.0101 0.0067 0.0012 0.0121 0.0199 IR Intensities --- 0.0285 0.1030 0.0242 0.0939 0.0416 Coord Atom Element: 1 1 6 -0.01171 -0.02405 0.02927 0.03391 -0.06838 2 1 6 0.01388 0.02395 -0.04164 -0.02265 0.04480 3 1 6 0.04897 0.03754 -0.07106 -0.11874 -0.03548 1 2 1 -0.04871 -0.07239 0.10602 0.14782 -0.06176 2 2 1 0.04616 0.07200 -0.18770 -0.08281 0.00781 3 2 1 0.05736 0.04819 -0.08284 -0.14724 -0.03462 1 3 1 0.00608 0.01311 -0.01754 -0.01898 -0.09456 2 3 1 -0.00199 0.01846 0.01374 0.01345 0.02325 3 3 1 0.09546 0.09804 -0.21169 -0.24222 -0.04588 1 4 6 0.00896 -0.02112 0.01451 -0.05172 0.01791 2 4 6 -0.00662 -0.00288 0.04081 0.01102 0.05467 3 4 6 0.00959 -0.01795 0.10574 -0.05949 -0.00078 1 5 1 0.02113 -0.04338 0.06677 -0.17600 0.01777 2 5 1 -0.03710 -0.04687 0.17019 0.05022 0.09945 3 5 1 0.00958 -0.01085 0.08680 -0.03988 -0.00435 1 6 1 0.01069 -0.01520 0.00082 -0.04465 0.04057 2 6 1 -0.01236 -0.00851 0.05453 0.02402 -0.02116 3 6 1 0.01199 -0.05362 0.19409 -0.16432 0.01139 1 7 6 0.01768 0.01457 -0.04517 -0.01050 0.08426 2 7 6 0.02569 0.04953 -0.05266 -0.02289 0.09434 3 7 6 -0.03793 -0.06183 0.18655 0.06588 0.02374 1 8 1 0.06690 0.18044 -0.13314 0.10548 0.09706 2 8 1 0.11738 0.24063 -0.19736 -0.03662 0.08446 3 8 1 -0.03614 -0.06086 0.18377 0.05993 0.02263 1 9 1 -0.00063 -0.05790 -0.03673 -0.05918 0.11380 2 9 1 0.00299 0.00924 -0.00607 -0.01207 0.08059 3 9 1 -0.13649 -0.29191 0.34770 0.03388 0.02016 1 10 6 -0.00203 -0.04694 -0.01038 -0.04961 0.08713 2 10 6 -0.01377 -0.06853 -0.02538 -0.05344 0.11391 3 10 6 0.02875 0.14908 0.06434 0.19527 0.02756 1 11 1 -0.00115 0.01759 -0.07694 -0.03765 0.09796 2 11 1 0.04905 0.03390 0.01748 0.02153 0.09078 3 11 1 0.16514 0.43695 0.08168 0.36611 -0.00767 1 12 1 -0.05347 -0.19646 0.07853 -0.13543 0.09532 2 12 1 -0.15931 -0.34744 -0.09831 -0.22383 0.14584 3 12 1 0.04044 0.17337 0.06585 0.20988 0.02481 1 13 6 0.03341 -0.00148 -0.00922 -0.00363 0.03709 2 13 6 0.05498 0.03206 0.03462 0.02539 0.06957 3 13 6 -0.09704 -0.04513 -0.09968 0.05506 0.04725 1 14 1 -0.00724 0.01548 0.00630 0.02188 0.00316 2 14 1 -0.00604 -0.05552 -0.02127 -0.03799 0.10911 3 14 1 -0.27833 -0.21800 -0.20328 -0.05380 0.09427 1 15 1 0.11817 0.02843 -0.04319 -0.00834 -0.01527 2 15 1 0.22801 0.22812 0.17723 0.15773 0.03416 3 15 1 -0.11234 -0.05967 -0.10793 0.04630 0.05165 1 16 6 0.00436 -0.00683 0.00693 0.00506 0.05688 2 16 6 -0.04327 0.02534 -0.03123 0.00833 -0.02683 3 16 6 0.00619 -0.03051 -0.15460 0.02817 -0.02389 1 17 1 -0.04391 0.00906 -0.02187 -0.02158 -0.03265 2 17 1 -0.05883 0.04212 0.00364 -0.00442 -0.05715 3 17 1 -0.01269 -0.06254 -0.31348 0.03272 -0.05118 1 18 1 -0.06208 -0.00705 0.05650 0.03665 0.12075 2 18 1 -0.09765 -0.00873 -0.19150 0.02451 -0.03783 3 18 1 0.01318 -0.02896 -0.14915 0.02557 -0.02700 1 19 6 0.14153 -0.03864 0.01392 0.01510 0.10713 2 19 6 -0.09921 0.06025 0.02443 -0.02614 -0.08959 3 19 6 0.10690 -0.01755 -0.04056 -0.02159 -0.05946 1 20 1 0.38167 -0.12612 0.07404 0.01194 0.12559 2 20 1 -0.23142 0.14419 0.04803 -0.06844 -0.10578 3 20 1 -0.04816 0.05053 -0.06179 -0.03347 -0.07321 1 21 1 0.19984 -0.06724 0.04164 0.00810 0.09127 2 21 1 -0.12495 0.06283 0.05914 -0.05007 -0.13905 3 21 1 0.41502 -0.15014 0.01495 -0.00691 -0.03487 1 22 6 -0.08597 0.07944 -0.06815 0.02562 0.13056 2 22 6 0.01212 -0.00079 -0.00218 0.00985 -0.08083 3 22 6 0.00355 0.04101 0.01255 -0.07534 -0.07591 1 23 1 -0.20870 0.15178 -0.15001 0.08190 0.22736 2 23 1 0.15972 -0.07312 -0.02898 0.06509 -0.05156 3 23 1 0.14924 -0.04067 0.07005 -0.10280 -0.14447 1 24 1 -0.17564 0.13101 -0.10719 0.04066 0.15922 2 24 1 0.00014 0.00739 -0.00407 -0.01180 -0.14207 3 24 1 -0.19188 0.15203 -0.07451 -0.02899 0.02719 1 25 6 -0.05386 0.05778 0.01554 -0.06277 -0.02084 2 25 6 -0.02964 0.01421 0.00773 0.01648 -0.01624 3 25 6 -0.02888 0.03812 0.09055 -0.12674 -0.08308 1 26 1 -0.08484 0.10894 0.11539 -0.23977 -0.14855 2 26 1 -0.04477 -0.01822 0.03028 0.06646 0.05415 3 26 1 -0.02187 0.03253 0.07031 -0.10014 -0.06732 1 27 1 -0.04963 0.05139 0.00359 -0.04144 -0.00595 2 27 1 -0.07218 0.06400 -0.01042 -0.01340 0.03847 3 27 1 -0.05348 0.08043 0.19270 -0.29715 -0.21583 1 28 6 -0.00472 -0.00097 -0.00066 0.01131 -0.05750 2 28 6 -0.00229 0.00673 0.01027 -0.00287 -0.10340 3 28 6 -0.04366 -0.02076 0.06285 0.02679 0.11341 1 29 1 0.00176 -0.02471 0.03207 0.02354 -0.04167 2 29 1 -0.02877 -0.00220 0.00853 0.04740 0.01929 3 29 1 -0.07312 -0.04983 0.08396 0.10138 0.28334 1 30 1 0.02060 -0.01290 -0.04661 0.03698 -0.10952 2 30 1 0.01545 0.06065 0.00911 -0.12634 -0.28786 3 30 1 -0.05383 -0.02722 0.07563 0.04201 0.16111 1 31 6 -0.00716 -0.00078 0.00442 0.01024 -0.05649 2 31 6 0.02152 -0.03473 0.01808 0.03256 -0.09103 3 31 6 -0.01969 -0.02510 0.00491 0.04259 0.05858 1 32 6 -0.02498 -0.00245 0.04320 0.02312 -0.01284 2 32 6 0.01004 -0.08815 -0.02482 0.12939 -0.11611 3 32 6 -0.00986 -0.01812 -0.00856 0.02590 0.03925 1 33 6 0.00831 0.00218 -0.03141 0.00106 -0.10853 2 33 6 0.02891 0.01427 0.05745 -0.07625 0.02368 3 33 6 -0.00804 -0.02101 -0.01930 0.03257 0.02462 1 34 6 -0.02603 -0.00690 0.04851 0.03460 -0.02455 2 34 6 0.00600 -0.07494 -0.04019 0.09677 -0.04121 3 34 6 0.01060 -0.00357 -0.03908 -0.01106 -0.00616 1 35 1 -0.03730 -0.00342 0.07002 0.02986 0.02642 2 35 1 0.00224 -0.12984 -0.05532 0.21782 -0.19471 3 35 1 -0.01867 -0.02121 0.00783 0.03576 0.06173 1 36 6 0.00754 -0.00102 -0.02601 0.00718 -0.12381 2 36 6 0.02427 0.02621 0.04592 -0.09616 0.10679 3 36 6 0.01263 -0.00644 -0.05008 -0.00507 -0.02150 1 37 1 0.02193 0.00564 -0.06216 -0.01044 -0.14540 2 37 1 0.03297 0.05299 0.09102 -0.15301 0.04920 3 37 1 -0.01472 -0.02783 -0.00997 0.04804 0.03763 1 38 6 -0.01006 -0.00874 0.01578 0.02747 -0.08166 2 38 6 0.01367 -0.00862 -0.01048 -0.01643 0.06478 3 38 6 0.02257 0.00467 -0.05723 -0.03214 -0.03077 1 39 1 -0.03926 -0.01326 0.08191 0.05010 0.00957 2 39 1 -0.00096 -0.10426 -0.08387 0.16243 -0.07518 3 39 1 0.01769 0.00457 -0.04582 -0.02974 -0.01507 1 40 1 0.02020 -0.00201 -0.05101 0.00276 -0.16972 2 40 1 0.02831 0.06863 0.07378 -0.18427 0.18872 3 40 1 0.02155 -0.00257 -0.06408 -0.01759 -0.04340 6 7 8 9 10 A A A A A Frequencies --- 110.7136 137.2595 162.4845 210.7421 229.3942 Reduced masses --- 3.4167 2.9278 2.3367 2.2058 2.7793 Force constants --- 0.0247 0.0325 0.0363 0.0577 0.0862 IR Intensities --- 0.0991 0.1059 0.2924 0.2207 0.1819 Coord Atom Element: 1 1 6 -0.05046 -0.02738 0.01283 -0.01870 -0.01962 2 1 6 0.00989 0.02625 -0.02252 0.02012 0.00812 3 1 6 -0.02043 -0.00560 -0.00914 0.01048 0.01743 1 2 1 -0.02835 -0.05287 0.01216 -0.08267 -0.03041 2 2 1 -0.02936 0.01337 -0.11807 -0.04846 0.05644 3 2 1 -0.02392 0.00285 -0.00220 0.03407 0.01688 1 3 1 -0.05011 -0.03946 -0.02320 0.02076 -0.04380 2 3 1 0.04345 -0.00430 -0.03102 0.05526 -0.04948 3 3 1 -0.06365 0.01745 -0.04990 0.02086 0.05935 1 4 6 -0.06557 0.06399 0.11257 0.08304 -0.03369 2 4 6 0.03950 0.02465 0.02016 0.06614 -0.03421 3 4 6 0.03637 0.00414 0.10123 0.11402 -0.04104 1 5 1 -0.08171 0.07001 0.34024 0.33287 -0.08360 2 5 1 0.08214 0.04405 0.09718 0.13074 -0.06427 3 5 1 0.03608 0.00110 0.05387 0.06290 -0.02920 1 6 1 -0.06141 0.08340 0.08572 0.06234 -0.04226 2 6 1 0.02638 -0.04107 0.02619 0.04971 0.00821 3 6 1 0.03482 0.01921 0.34183 0.36907 -0.09120 1 7 6 -0.05422 0.11979 -0.00553 0.00328 -0.06587 2 7 6 0.02246 0.07161 -0.02426 0.08078 -0.09922 3 7 6 0.08791 -0.00061 -0.00761 -0.04616 0.00779 1 8 1 -0.15566 0.20326 -0.06645 0.02842 -0.06248 2 8 1 -0.10792 0.15076 0.02673 0.26525 -0.16540 3 8 1 0.08644 -0.00071 -0.00231 -0.03869 0.00511 1 9 1 0.01624 0.09557 -0.04477 -0.05089 -0.10340 2 9 1 0.03878 0.04906 -0.01144 0.05342 -0.06383 3 9 1 0.23751 -0.10677 -0.02176 -0.21130 0.07193 1 10 6 -0.01470 0.09733 0.00627 -0.01046 -0.06709 2 10 6 0.11797 0.01180 -0.10409 -0.02909 -0.09567 3 10 6 -0.04338 0.08548 -0.05643 0.00583 0.02328 1 11 1 -0.08054 0.15548 0.02044 0.03807 -0.09894 2 11 1 0.12412 -0.01256 -0.07234 -0.02572 -0.06093 3 11 1 -0.10245 0.09763 0.01568 0.06964 0.05243 1 12 1 0.07305 0.05893 0.01671 -0.05920 -0.09227 2 12 1 0.14390 0.00754 -0.18900 -0.07732 -0.11179 3 12 1 -0.04864 0.08704 -0.05085 0.01094 0.02557 1 13 6 -0.00131 0.01760 0.02106 0.00228 0.02037 2 13 6 0.14317 -0.04643 -0.07145 -0.02390 -0.05152 3 13 6 -0.08570 0.09291 -0.11369 0.02182 0.03167 1 14 1 -0.04414 0.01162 -0.01106 0.02789 0.08555 2 14 1 0.11766 -0.00002 -0.11325 -0.02560 -0.07648 3 14 1 -0.19153 0.18726 -0.24449 0.04791 0.05479 1 15 1 0.07248 -0.10448 0.15131 0.01792 0.02222 2 15 1 0.23165 -0.10042 0.03089 -0.05836 -0.08246 3 15 1 -0.09481 0.10141 -0.12564 0.02389 0.03415 1 16 6 -0.03164 0.06590 -0.03336 -0.00512 0.02897 2 16 6 0.07042 -0.11695 -0.01864 0.06097 0.03290 3 16 6 0.01906 -0.08482 0.07024 0.05508 0.03962 1 17 1 -0.07157 0.02769 0.05045 0.03365 0.02963 2 17 1 0.04047 -0.06020 -0.02533 0.03063 -0.01872 3 17 1 0.06224 -0.33071 0.21555 0.21311 0.21361 1 18 1 -0.11290 0.22026 -0.18318 -0.04699 0.00473 2 18 1 0.07728 -0.32677 0.09077 0.22349 0.21095 3 18 1 0.02347 -0.08319 0.07300 0.04951 0.03225 1 19 6 0.08738 -0.02971 -0.04049 -0.00464 0.08465 2 19 6 0.00408 -0.00583 -0.01374 0.00970 -0.06529 3 19 6 0.06862 -0.00512 0.05626 -0.04554 -0.07879 1 20 1 0.15420 -0.08159 -0.13127 0.02616 0.13163 2 20 1 0.04289 0.04860 0.05219 -0.07328 -0.12103 3 20 1 0.05019 0.03596 0.12095 -0.08673 -0.11879 1 21 1 0.06108 -0.00737 -0.07943 0.01082 0.07715 2 21 1 -0.07836 0.08281 -0.03265 0.00473 -0.12569 3 21 1 0.10863 -0.07629 -0.07842 0.03359 0.00329 1 22 6 0.15398 -0.05851 0.10472 -0.09203 0.04747 2 22 6 -0.00985 -0.05958 -0.04089 0.05209 -0.04333 3 22 6 0.07826 0.07664 0.07034 -0.09796 -0.10095 1 23 1 0.20571 -0.08021 0.27177 -0.24113 -0.09485 2 23 1 -0.02707 -0.11204 -0.05045 0.06207 -0.08830 3 23 1 0.03028 0.07711 -0.06773 0.02620 -0.00021 1 24 1 0.18116 -0.06247 0.18320 -0.15659 -0.00951 2 24 1 -0.01457 -0.06125 -0.05882 0.07693 -0.02579 3 24 1 0.14337 0.06572 0.26216 -0.26204 -0.23474 1 25 6 0.10731 -0.00830 -0.04465 0.03839 0.17127 2 25 6 0.00106 -0.06080 -0.02376 0.04714 0.00118 3 25 6 0.05220 0.10663 -0.02680 0.00874 0.06778 1 26 1 0.18856 0.11796 -0.18795 0.15491 0.46577 2 26 1 -0.07209 -0.11556 -0.04920 0.11687 0.03404 3 26 1 0.04510 0.08929 0.00183 -0.01994 0.01017 1 27 1 0.09678 -0.02294 -0.02689 0.02270 0.13408 2 27 1 0.10277 -0.04152 0.01576 0.01572 0.07813 3 27 1 0.12121 0.22586 -0.17976 0.14156 0.36214 1 28 6 -0.01296 -0.03735 -0.02042 -0.00945 0.00550 2 28 6 -0.01312 -0.01998 -0.02754 0.00386 -0.04131 3 28 6 -0.06153 -0.04804 0.01228 0.06891 0.02174 1 29 1 -0.08165 -0.02821 0.00630 0.00029 0.02457 2 29 1 -0.03226 -0.09758 -0.02254 0.07906 -0.00301 3 29 1 -0.13550 -0.14225 0.03736 0.17478 0.08486 1 30 1 -0.01360 -0.03944 -0.01942 -0.08249 -0.07727 2 30 1 0.10251 0.10642 -0.06548 -0.08607 -0.05250 3 30 1 -0.08199 -0.07017 0.01901 0.10522 0.04702 1 31 6 -0.01519 -0.03357 -0.01868 -0.00463 -0.00046 2 31 6 -0.09901 -0.00120 0.02431 -0.04667 -0.01889 3 31 6 -0.03992 -0.05083 -0.00070 0.00578 -0.02775 1 32 6 -0.04740 -0.06394 -0.01625 0.02169 -0.04126 2 32 6 0.00114 0.11289 0.08671 -0.03107 0.06250 3 32 6 -0.03565 -0.04948 -0.01019 -0.00868 -0.01873 1 33 6 0.01552 -0.00853 -0.03129 -0.01523 -0.00613 2 33 6 -0.19528 -0.06656 0.03501 -0.11720 0.05374 3 33 6 -0.02052 -0.03474 -0.01013 -0.00534 -0.02432 1 34 6 -0.06016 -0.07431 -0.01759 0.01658 -0.06360 2 34 6 0.04456 0.13868 0.09162 -0.02099 0.12659 3 34 6 -0.02345 -0.03832 -0.02946 -0.04440 0.00989 1 35 1 -0.06877 -0.08255 -0.01010 0.03949 -0.06564 2 35 1 0.06726 0.17573 0.10908 -0.01140 0.05565 3 35 1 -0.04667 -0.05894 -0.00483 0.00461 -0.03595 1 36 6 0.00877 -0.01147 -0.03285 -0.00901 -0.02230 2 36 6 -0.15699 -0.03785 0.05585 -0.09483 0.10735 3 36 6 -0.00753 -0.02305 -0.03013 -0.04019 0.00544 1 37 1 0.04469 0.01816 -0.04104 -0.02597 0.00780 2 37 1 -0.27739 -0.14100 0.01729 -0.16965 0.04762 3 37 1 -0.02269 -0.03689 -0.00346 0.00627 -0.02973 1 38 6 -0.03507 -0.04232 -0.01838 -0.00244 -0.04557 2 38 6 -0.02275 0.05557 0.05086 -0.01614 0.08388 3 38 6 -0.01630 -0.02902 -0.03589 -0.05820 0.01931 1 39 1 -0.09017 -0.10315 -0.00901 0.03143 -0.08733 2 39 1 0.13183 0.22028 0.11199 0.00533 0.16714 3 39 1 -0.02614 -0.04056 -0.03699 -0.05595 0.01273 1 40 1 0.03382 0.00884 -0.04204 -0.02513 -0.00376 2 40 1 -0.22513 -0.09752 0.05180 -0.12775 0.13212 3 40 1 0.00153 -0.01609 -0.03689 -0.05497 0.02078 11 12 13 14 15 A A A A A Frequencies --- 278.8935 280.7575 298.2525 344.8180 362.7259 Reduced masses --- 2.7876 2.5042 1.9528 2.7921 2.2701 Force constants --- 0.1277 0.1163 0.1023 0.1956 0.1760 IR Intensities --- 0.0929 0.0533 0.0834 0.0203 0.0508 Coord Atom Element: 1 1 6 0.00229 0.02333 -0.02603 0.01347 0.01681 2 1 6 -0.06498 -0.09681 0.10354 -0.09247 -0.00025 3 1 6 0.11835 -0.00100 0.09511 -0.02537 -0.07791 1 2 1 -0.18575 0.07915 -0.25897 0.12887 0.29439 2 2 1 0.00497 -0.13563 0.30953 -0.19817 -0.13847 3 2 1 0.16722 -0.01457 0.14776 -0.05166 -0.14777 1 3 1 0.14850 -0.02409 0.11247 -0.10949 -0.14021 2 3 1 -0.01708 -0.10409 0.04452 -0.13264 0.03377 3 3 1 0.26702 -0.06063 0.37481 -0.15070 -0.35082 1 4 6 -0.03979 0.01719 -0.01836 0.03655 -0.02478 2 4 6 -0.08511 -0.09237 0.01187 -0.07931 0.05743 3 4 6 0.07129 -0.00236 -0.06181 0.03129 -0.00777 1 5 1 0.00552 -0.08850 -0.18406 0.20721 -0.09777 2 5 1 -0.16171 -0.10888 -0.05501 -0.06545 0.08914 3 5 1 0.06851 0.01825 -0.02600 -0.00091 0.00300 1 6 1 -0.05261 0.04403 -0.00326 0.00408 -0.00624 2 6 1 -0.04785 -0.14023 0.01478 -0.02878 0.02107 3 6 1 0.08460 -0.11352 -0.22402 0.19275 -0.07291 1 7 6 -0.04267 0.11847 0.01462 -0.04765 0.01942 2 7 6 0.00207 0.00886 -0.04892 -0.07035 0.06804 3 7 6 -0.04966 0.02951 0.07093 -0.07807 0.01402 1 8 1 -0.01513 0.13918 -0.02615 -0.02782 0.02181 2 8 1 0.14788 0.01097 -0.24340 0.02187 0.10480 3 8 1 -0.04420 0.02815 0.06423 -0.07421 0.01480 1 9 1 0.00751 0.21666 0.00316 -0.02087 -0.00717 2 9 1 -0.06092 -0.03945 0.01188 -0.10372 0.06625 3 9 1 -0.18489 0.00866 0.25437 -0.15096 -0.02855 1 10 6 -0.05945 0.08867 0.03862 -0.08000 0.03589 2 10 6 0.06642 0.11308 -0.03991 0.03788 -0.03037 3 10 6 0.00159 0.03214 0.00337 -0.00035 -0.01677 1 11 1 -0.06569 0.06220 0.00647 -0.14031 0.09340 2 11 1 0.05750 0.13821 -0.03023 0.07466 -0.06283 3 11 1 -0.02089 0.06337 -0.01419 0.00750 -0.02211 1 12 1 -0.09903 0.10654 0.09373 -0.16799 0.07705 2 12 1 0.11436 0.04718 -0.04768 0.07299 -0.04275 3 12 1 -0.00021 0.03546 0.00207 0.00056 -0.01746 1 13 6 -0.06286 0.01868 0.05902 0.00258 -0.01662 2 13 6 0.05755 0.12303 -0.02285 0.08856 -0.07061 3 13 6 0.05695 -0.06398 -0.04408 0.05955 -0.02868 1 14 1 -0.05363 -0.11119 0.05280 0.04575 -0.01988 2 14 1 0.08994 0.11060 -0.05688 0.08405 -0.06029 3 14 1 0.14032 -0.24693 -0.12690 0.10198 -0.01050 1 15 1 -0.13735 0.13091 0.11606 -0.04195 -0.01551 2 15 1 -0.01652 0.29458 0.05371 0.04358 -0.08336 3 15 1 0.06464 -0.08008 -0.05144 0.06363 -0.02756 1 16 6 -0.03241 -0.06332 0.04066 0.02957 -0.01844 2 16 6 -0.01097 0.04781 0.00528 0.05692 -0.03457 3 16 6 -0.04346 0.08799 0.01890 -0.04261 -0.00012 1 17 1 -0.12207 -0.04231 0.09739 -0.01525 0.02369 2 17 1 -0.01723 -0.00991 0.02506 0.10679 -0.01809 3 17 1 -0.15290 0.31583 0.03515 -0.27616 0.00502 1 18 1 0.05009 -0.17513 -0.00062 0.14235 -0.05740 2 18 1 -0.11424 0.27623 0.01766 -0.16366 -0.04365 3 18 1 -0.04267 0.08229 0.02038 -0.03777 0.00274 1 19 6 0.04630 -0.11524 -0.03277 -0.01066 -0.00320 2 19 6 -0.04346 -0.01566 0.05512 0.11539 -0.00704 3 19 6 -0.00065 -0.05868 0.02257 0.06666 0.03168 1 20 1 0.11388 -0.24090 -0.10065 -0.00221 0.02665 2 20 1 -0.02757 -0.00825 0.06805 0.14521 -0.02248 3 20 1 -0.02744 0.00325 0.05885 0.07175 0.01247 1 21 1 0.03211 -0.13419 -0.02138 0.01090 -0.00290 2 21 1 -0.10669 0.00552 0.11993 0.16734 -0.02156 3 21 1 0.05622 -0.18011 -0.05017 0.05796 0.06121 1 22 6 0.07819 -0.08799 -0.05031 -0.03966 0.01707 2 22 6 -0.04624 -0.05138 0.03710 0.08340 0.02581 3 22 6 0.01623 -0.04601 0.02461 0.05578 -0.00055 1 23 1 0.15254 -0.15578 -0.04725 -0.08490 0.04120 2 23 1 -0.05232 -0.11672 0.05979 0.13371 0.04566 3 23 1 -0.04552 -0.01165 0.02976 0.10818 -0.01342 1 24 1 0.10297 -0.09727 -0.05214 -0.05346 0.03058 2 24 1 -0.08954 -0.01347 0.04297 0.16085 0.03277 3 24 1 0.10379 -0.09219 0.01450 -0.02455 0.02535 1 25 6 -0.00913 0.01004 -0.04993 0.02410 0.00584 2 25 6 0.01935 -0.06958 -0.00082 -0.05815 0.05138 3 25 6 0.03467 0.02784 -0.01638 -0.07165 0.00286 1 26 1 -0.06767 0.11626 -0.15846 -0.10561 0.01365 2 26 1 0.07433 -0.04492 0.03182 -0.08188 0.08901 3 26 1 0.03937 0.00567 -0.00005 -0.04515 -0.00280 1 27 1 -0.00173 -0.00312 -0.03749 0.03792 0.00394 2 27 1 0.04127 -0.09760 -0.05861 -0.13835 0.06698 3 27 1 -0.02718 0.14037 -0.11179 -0.17813 0.01471 1 28 6 0.00134 0.01117 -0.00373 0.06139 -0.02741 2 28 6 -0.00295 -0.06440 -0.04138 -0.11483 0.00243 3 28 6 0.12899 0.01855 0.08925 0.02279 0.08360 1 29 1 0.17968 0.07432 0.08673 0.07735 0.12942 2 29 1 0.06187 -0.06165 0.05087 -0.00586 0.11275 3 29 1 0.34090 0.06761 0.27509 0.17732 0.33989 1 30 1 -0.16697 -0.03096 -0.12865 -0.00478 -0.23678 2 30 1 -0.19688 -0.10731 -0.22127 -0.27708 -0.21416 3 30 1 0.21052 0.03811 0.15605 0.07069 0.18030 1 31 6 0.01372 0.00909 0.01076 0.05087 -0.00849 2 31 6 0.10342 0.01070 -0.03794 -0.12278 0.03159 3 31 6 -0.06123 -0.01947 -0.04246 -0.02141 -0.10717 1 32 6 0.00966 -0.01351 0.01431 0.00465 -0.05253 2 32 6 0.11391 0.03678 -0.03106 -0.05572 -0.07252 3 32 6 -0.07016 -0.01336 -0.05057 -0.00862 -0.07645 1 33 6 0.00196 0.00358 0.02066 0.03730 0.05024 2 33 6 0.07059 0.04688 -0.05595 -0.03083 0.06485 3 33 6 -0.07622 -0.01956 -0.04396 -0.02712 -0.06755 1 34 6 0.01933 -0.01511 -0.00739 -0.03974 -0.07845 2 34 6 -0.01080 0.02000 0.02471 0.10573 0.01115 3 34 6 -0.06468 0.00941 -0.04746 0.02190 0.06233 1 35 1 -0.00748 -0.03156 0.01116 -0.02727 -0.11961 2 35 1 0.17146 0.03996 -0.04333 -0.10169 -0.18107 3 35 1 -0.07902 -0.02559 -0.05339 -0.03282 -0.12760 1 36 6 0.03931 0.00649 0.02263 0.00494 0.07232 2 36 6 -0.04764 0.01467 -0.00926 0.07532 -0.07273 3 36 6 -0.06973 0.00400 -0.03802 0.00659 0.08552 1 37 1 -0.00933 0.00766 0.03685 0.05084 0.13557 2 37 1 0.09519 0.06400 -0.09384 -0.04916 0.12079 3 37 1 -0.07502 -0.02362 -0.04688 -0.03068 -0.11410 1 38 6 0.04361 0.00145 0.00129 -0.03748 -0.00362 2 38 6 -0.10842 -0.03405 0.04713 0.06682 -0.00420 3 38 6 -0.05177 0.01608 -0.03399 0.02304 0.10489 1 39 1 0.02803 -0.02237 -0.02571 -0.06372 -0.17727 2 39 1 -0.01316 0.02026 0.05786 0.16449 0.01581 3 39 1 -0.06893 0.01245 -0.04599 0.02150 0.10583 1 40 1 0.05147 0.02576 0.02258 0.03836 0.17916 2 40 1 -0.08880 0.00956 -0.01857 0.10434 -0.15306 3 40 1 -0.06600 0.01645 -0.03910 0.03220 0.14734 16 17 18 19 20 A A A A A Frequencies --- 387.9463 420.4749 431.1695 460.7742 479.9659 Reduced masses --- 3.0546 2.9991 3.0239 1.9970 3.7326 Force constants --- 0.2709 0.3124 0.3312 0.2498 0.5066 IR Intensities --- 0.0170 0.0340 0.0248 0.0916 1.9561 Coord Atom Element: 1 1 6 0.02422 0.10677 0.07859 0.03562 -0.20059 2 1 6 0.03721 0.01870 0.00357 -0.04176 -0.02005 3 1 6 -0.02668 0.00652 -0.01191 0.02945 -0.03935 1 2 1 0.09969 0.01286 0.17793 0.06829 -0.15291 2 2 1 0.00604 0.14261 -0.01507 -0.11712 -0.05758 3 2 1 -0.04588 0.02533 -0.03922 0.02471 -0.05108 1 3 1 0.00338 0.10025 0.00618 0.00268 -0.30844 2 3 1 0.07398 -0.11086 -0.01885 -0.02137 -0.12954 3 3 1 -0.10519 0.16887 -0.08716 -0.04488 -0.05401 1 4 6 -0.01736 0.18587 0.05062 -0.03388 -0.00677 2 4 6 0.06419 -0.02919 0.00696 -0.04309 -0.05184 3 4 6 0.01082 -0.08488 -0.03031 0.03895 -0.00652 1 5 1 0.09533 0.35263 0.05835 -0.25585 0.13197 2 5 1 0.08683 -0.02785 -0.00072 -0.10689 0.03172 3 5 1 -0.01139 -0.11418 -0.03075 0.08359 -0.03790 1 6 1 -0.04599 0.14192 0.03875 -0.00584 0.00755 2 6 1 0.11829 0.04965 0.04396 -0.05297 -0.15294 3 6 1 0.12469 0.09774 -0.02956 -0.20262 0.15944 1 7 6 -0.09781 0.03989 0.00930 0.05005 0.02113 2 7 6 -0.00753 -0.12271 -0.02168 0.04116 -0.03960 3 7 6 -0.04219 -0.03235 -0.01336 0.04684 -0.00499 1 8 1 -0.12185 0.05076 0.01243 0.09200 0.02720 2 8 1 0.01369 -0.33213 -0.06690 0.17340 -0.08759 3 8 1 -0.03966 -0.04060 -0.01553 0.04977 -0.00684 1 9 1 -0.13614 0.04533 0.00201 0.05531 0.05156 2 9 1 0.01148 -0.06262 -0.00519 -0.00787 -0.04120 3 9 1 -0.03634 0.17027 0.02999 -0.10128 0.03269 1 10 6 -0.07106 -0.03756 -0.01127 0.03603 0.00671 2 10 6 0.00100 0.03470 0.00548 -0.03422 0.00612 3 10 6 -0.01913 0.04841 0.00614 0.01386 0.01513 1 11 1 -0.13945 -0.07842 -0.01415 0.08899 -0.00565 2 11 1 0.05905 0.06978 0.00988 -0.06340 0.02075 3 11 1 0.02700 0.07576 0.01343 0.00843 0.03150 1 12 1 -0.14512 -0.12121 -0.03159 0.12089 -0.01318 2 12 1 0.00128 0.02475 0.00493 -0.07552 -0.01459 3 12 1 -0.01600 0.05213 0.00691 0.01324 0.01708 1 13 6 0.12939 -0.07884 -0.02199 -0.07043 -0.01148 2 13 6 0.07448 0.07486 0.01448 -0.07129 0.00581 3 13 6 0.03826 0.03719 0.00765 -0.03046 0.00321 1 14 1 0.19674 -0.10925 -0.01823 0.05400 -0.02872 2 14 1 0.03565 0.08576 0.01904 -0.02469 0.01606 3 14 1 0.03245 0.02725 0.02263 0.21925 0.00573 1 15 1 0.17102 -0.12573 -0.04238 -0.25305 -0.02482 2 15 1 0.04356 0.10321 0.00573 -0.25401 0.00940 3 15 1 0.03842 0.03699 0.00904 -0.00917 0.00367 1 16 6 0.15722 -0.09636 -0.02463 -0.06760 -0.01871 2 16 6 0.09714 0.00141 0.01225 0.13032 -0.01303 3 16 6 0.02359 -0.01304 -0.00816 -0.08037 0.00095 1 17 1 0.10549 -0.16331 -0.03567 0.01484 -0.03450 2 17 1 0.02879 -0.02426 0.00546 0.08131 -0.04449 3 17 1 0.18010 -0.02361 -0.00144 0.20257 0.08430 1 18 1 0.19389 -0.06315 -0.02240 -0.19896 -0.03230 2 18 1 0.28680 -0.00633 0.01624 0.36515 0.07324 3 18 1 0.01117 -0.01417 -0.00827 -0.08335 -0.00269 1 19 6 0.08294 -0.01185 0.00390 0.06853 0.00609 2 19 6 0.01514 -0.05825 -0.00508 0.03911 -0.04829 3 19 6 -0.12250 -0.02513 -0.00296 -0.03966 -0.04804 1 20 1 -0.04382 0.07382 0.04115 0.28496 0.00938 2 20 1 0.08096 -0.09190 -0.01035 0.06970 -0.04857 3 20 1 -0.04012 -0.07633 -0.02208 -0.13060 -0.04925 1 21 1 0.09127 -0.02485 0.00299 0.07794 -0.00168 2 21 1 0.10026 -0.13970 -0.02760 -0.04826 -0.07110 3 21 1 -0.24533 0.07514 0.03697 0.17162 -0.03572 1 22 6 -0.04316 0.00972 -0.00069 -0.00364 -0.00316 2 22 6 -0.12529 -0.02705 -0.00376 -0.00994 -0.04733 3 22 6 0.04803 -0.02528 0.00319 0.05090 0.00449 1 23 1 -0.01867 0.08811 0.02764 0.01409 0.03345 2 23 1 -0.18362 -0.05008 -0.00551 -0.02514 -0.09000 3 23 1 0.00975 -0.09585 -0.02019 0.03142 -0.03783 1 24 1 -0.07909 0.03724 0.00476 -0.01638 -0.00008 2 24 1 -0.28898 -0.10050 -0.04102 -0.08142 -0.11895 3 24 1 0.07249 0.08095 0.03726 0.06370 0.05484 1 25 6 -0.15843 -0.06968 -0.03570 -0.07151 -0.03664 2 25 6 -0.09397 0.08259 0.03061 -0.01200 0.02826 3 25 6 0.09615 0.04420 0.02263 0.04334 0.06440 1 26 1 -0.25062 -0.04047 -0.01215 -0.20725 -0.25988 2 26 1 -0.10870 0.11253 0.04164 -0.02075 0.11912 3 26 1 0.11451 0.03550 0.01692 0.06930 0.09477 1 27 1 -0.14312 -0.07196 -0.03932 -0.05315 -0.00512 2 27 1 -0.12048 0.13016 0.06318 -0.04444 -0.13712 3 27 1 -0.01977 0.05450 0.04694 -0.10338 -0.16277 1 28 6 -0.04805 -0.09493 -0.07272 -0.00980 0.18651 2 28 6 -0.03542 0.08386 0.00152 -0.00005 0.14908 3 28 6 0.00073 0.01003 0.02478 0.00482 0.06128 1 29 1 0.02812 -0.12776 -0.01738 -0.05044 0.27005 2 29 1 -0.15458 0.05407 0.04316 -0.05260 0.03491 3 29 1 -0.10012 -0.05289 0.11878 -0.09268 -0.02520 1 30 1 -0.04010 -0.10131 -0.17455 0.02049 0.17308 2 30 1 0.06896 0.17376 -0.06026 0.10290 0.23067 3 30 1 -0.02083 -0.00558 0.06384 -0.02272 0.04956 1 31 6 -0.02178 -0.05011 -0.03415 0.00818 0.13887 2 31 6 0.03519 -0.02344 -0.01616 -0.06538 0.14135 3 31 6 -0.03655 -0.01508 -0.06577 0.00090 -0.02469 1 32 6 -0.01328 0.01782 -0.04811 0.02688 0.02528 2 32 6 -0.02242 -0.13593 0.14838 -0.03663 -0.04418 3 32 6 -0.03358 -0.02880 -0.07891 -0.01194 0.03504 1 33 6 0.02249 0.01211 0.06280 0.01400 0.07189 2 33 6 0.03634 0.00584 -0.20432 -0.02293 -0.09460 3 33 6 -0.01227 0.01849 -0.01493 -0.00406 -0.08232 1 34 6 -0.00906 -0.01466 0.02827 0.00626 -0.01406 2 34 6 -0.02085 0.08047 -0.18403 0.06182 -0.03133 3 34 6 0.01058 -0.02649 0.03378 -0.02897 0.07203 1 35 1 -0.01954 0.06345 -0.10066 0.04104 -0.06597 2 35 1 -0.05944 -0.25761 0.33151 -0.03296 -0.17108 3 35 1 -0.03976 -0.00384 -0.10351 -0.00214 -0.03575 1 36 6 0.04270 0.04028 -0.01781 0.00484 0.01361 2 36 6 -0.04631 -0.05143 0.18680 0.04549 0.01566 3 36 6 0.03593 0.03708 0.05251 -0.02151 -0.05352 1 37 1 0.06347 0.05965 0.18401 0.01490 0.03666 2 37 1 0.06343 0.03921 -0.42390 -0.01956 -0.27482 3 37 1 -0.03488 -0.00851 -0.04107 -0.00541 -0.04073 1 38 6 0.03064 0.04453 0.03297 0.01555 -0.18234 2 38 6 -0.01216 0.08670 0.03516 0.02596 0.13552 3 38 6 0.03419 0.00835 0.06340 -0.01827 -0.00307 1 39 1 -0.04935 -0.07777 0.00561 -0.00501 0.08829 2 39 1 -0.03548 0.12717 -0.41637 0.11608 -0.14704 3 39 1 0.03163 -0.00635 0.08710 -0.03418 0.04567 1 40 1 0.07007 0.04340 -0.04582 -0.01266 0.14768 2 40 1 -0.08895 -0.16035 0.38576 0.06206 -0.03918 3 40 1 0.04909 0.02704 0.05440 -0.03147 0.03155 21 22 23 24 25 A A A A A Frequencies --- 488.5715 579.8860 655.1341 675.7711 709.6420 Reduced masses --- 2.6069 2.2340 6.5555 1.9973 1.4329 Force constants --- 0.3666 0.4426 1.6577 0.5374 0.4252 IR Intensities --- 0.2069 11.5675 0.0301 2.4323 1.8329 Coord Atom Element: 1 1 6 0.06269 0.05726 -0.00218 0.14110 0.06682 2 1 6 -0.05255 -0.00350 -0.01390 -0.00032 0.00658 3 1 6 0.04907 0.04061 -0.02625 0.03866 0.01397 1 2 1 0.15755 0.09832 0.07594 0.14409 0.05892 2 2 1 -0.22078 -0.12228 -0.07869 -0.04441 -0.00920 3 2 1 0.03236 0.03640 -0.04560 0.04151 0.01788 1 3 1 -0.00811 -0.04772 -0.05157 0.11568 0.06661 2 3 1 0.01108 -0.04261 0.00601 -0.00282 0.00957 3 3 1 -0.13666 -0.06081 -0.12557 0.00648 0.01081 1 4 6 -0.10414 0.00617 0.00126 0.06776 0.03703 2 4 6 -0.04950 -0.03009 0.01675 0.03577 0.02902 3 4 6 0.09764 0.04002 -0.02288 -0.00533 -0.00086 1 5 1 -0.31814 -0.18396 0.01764 -0.12126 -0.08500 2 5 1 -0.16664 -0.14596 0.03070 -0.07954 -0.01683 3 5 1 0.14410 0.08247 -0.02713 0.03689 0.02408 1 6 1 -0.09915 0.00753 0.00339 0.05877 0.03472 2 6 1 0.01968 0.03409 0.00442 0.13530 0.07980 3 6 1 -0.16510 -0.17515 -0.00686 -0.22018 -0.13098 1 7 6 -0.05807 -0.00499 0.00134 -0.00783 -0.00404 2 7 6 0.02835 -0.01099 0.00739 0.01775 -0.00085 3 7 6 -0.00301 0.00689 -0.00989 0.00469 0.00984 1 8 1 -0.06816 -0.00392 -0.01581 -0.02647 0.03919 2 8 1 0.26810 0.09798 -0.05579 0.02449 0.08840 3 8 1 0.00696 0.01099 -0.01219 0.00548 0.01115 1 9 1 -0.03003 -0.00991 0.00308 -0.05469 -0.08886 2 9 1 -0.04870 -0.03901 0.02556 0.04101 0.00765 3 9 1 -0.21429 -0.08879 0.05072 0.01497 -0.08020 1 10 6 -0.01365 -0.01069 0.00012 -0.02782 -0.00837 2 10 6 0.02050 -0.00630 0.00182 0.00114 -0.03731 3 10 6 -0.03696 -0.01065 -0.00276 -0.00413 -0.00048 1 11 1 -0.05367 -0.03992 0.02015 -0.03915 -0.02357 2 11 1 0.02128 0.00555 0.00645 0.00454 -0.11155 3 11 1 -0.08191 -0.02260 0.03012 -0.01073 -0.18288 1 12 1 0.00857 0.00942 -0.02919 -0.02943 0.06863 2 12 1 0.07666 0.00235 -0.02306 0.01205 0.16979 3 12 1 -0.04157 -0.01186 0.00005 -0.00496 -0.01766 1 13 6 0.05864 0.00257 0.00058 -0.02417 0.02971 2 13 6 0.00859 0.00423 -0.00166 0.00523 0.00245 3 13 6 -0.00066 -0.00240 0.00109 -0.00184 0.03776 1 14 1 -0.04380 0.02682 -0.00500 -0.03268 0.05368 2 14 1 -0.01117 0.00887 0.00105 0.01085 -0.10128 3 14 1 -0.16633 0.03670 0.00034 0.00110 -0.16328 1 15 1 0.21029 -0.01627 0.00693 -0.03374 0.15078 2 15 1 0.11687 -0.03404 -0.00427 0.00410 0.17725 3 15 1 -0.01502 0.00091 0.00099 -0.00144 0.01953 1 16 6 0.06232 0.00143 0.00088 -0.00079 -0.00579 2 16 6 -0.12344 0.02359 -0.00380 -0.02112 0.04886 3 16 6 0.07365 -0.00968 0.00279 0.00473 0.00766 1 17 1 0.01894 0.00567 0.00088 -0.02604 -0.01059 2 17 1 -0.10771 0.03032 -0.00390 -0.03814 0.08623 3 17 1 -0.04146 -0.02610 0.00294 0.02761 -0.12780 1 18 1 0.12112 -0.00337 0.00462 -0.02344 0.13903 2 18 1 -0.20338 -0.00087 -0.00131 -0.00795 -0.03850 3 18 1 0.07316 -0.00799 0.00249 0.00516 0.00341 1 19 6 -0.03351 0.00296 -0.00149 0.03490 -0.06325 2 19 6 -0.06506 0.01994 -0.00152 -0.01599 0.01856 3 19 6 -0.00741 0.02230 -0.00261 -0.00983 -0.01370 1 20 1 -0.20071 0.00893 0.01221 -0.15150 0.22804 2 20 1 -0.11585 0.04381 -0.01631 0.12841 -0.20805 3 20 1 0.05448 0.02710 -0.01349 0.12267 -0.22106 1 21 1 -0.03692 0.00123 0.00452 -0.02552 0.01508 2 21 1 0.00284 0.02004 0.00135 -0.02598 -0.00696 3 21 1 -0.15019 0.01277 0.01951 -0.26029 0.38108 1 22 6 -0.01404 0.01507 -0.00881 0.04507 -0.05214 2 22 6 -0.00830 -0.00134 0.00087 -0.01274 -0.00212 3 22 6 -0.04593 0.00922 0.00161 0.01619 -0.02451 1 23 1 0.03648 0.00836 0.02062 -0.23112 0.21733 2 23 1 -0.01028 0.01733 -0.01152 0.05783 -0.18704 3 23 1 -0.08671 0.01993 -0.02553 0.26137 -0.29948 1 24 1 0.00068 0.01585 0.00289 -0.10100 0.12488 2 24 1 -0.06809 0.03889 -0.02718 0.04559 0.00014 3 24 1 0.02171 -0.00915 0.04150 -0.33794 0.36061 1 25 6 -0.04548 0.02034 -0.01130 0.07471 -0.00210 2 25 6 0.10040 -0.05474 0.02281 -0.02042 -0.01662 3 25 6 0.03117 -0.04208 0.01731 0.02250 0.00474 1 26 1 -0.03667 0.21829 0.00517 -0.30972 0.07605 2 26 1 0.16203 -0.14179 0.04263 0.03079 0.02612 3 26 1 0.02214 -0.06768 0.01231 0.08510 -0.01364 1 27 1 -0.04610 -0.00410 -0.01369 0.12304 -0.00984 2 27 1 0.09390 0.05662 0.01272 -0.14364 -0.11239 3 27 1 0.03453 0.14657 0.03916 -0.35180 0.08637 1 28 6 -0.04479 -0.05036 0.00199 0.11807 0.07997 2 28 6 0.10260 -0.06696 -0.00091 0.05439 0.01198 3 28 6 0.02367 -0.04851 0.02908 0.04996 0.00469 1 29 1 -0.12609 0.06457 0.04177 0.08497 0.11342 2 29 1 0.08427 -0.03484 0.04842 -0.00272 -0.00446 3 29 1 -0.05866 0.07592 0.12333 -0.04746 0.00864 1 30 1 -0.03785 -0.04143 -0.04849 0.11291 0.08174 2 30 1 0.20888 -0.21845 -0.08721 0.18240 -0.00715 3 30 1 0.00113 -0.02236 0.05993 0.02857 0.00820 1 31 6 0.00073 -0.05865 -0.00069 -0.01213 0.01761 2 31 6 -0.07331 0.19033 -0.00895 0.01692 0.01926 3 31 6 0.00000 0.01354 0.11439 -0.00410 0.00012 1 32 6 0.05732 0.00973 -0.28935 -0.08615 -0.04011 2 32 6 -0.07295 -0.01644 -0.02784 -0.01830 -0.01799 3 32 6 -0.02462 0.00751 0.18773 -0.00923 0.01745 1 33 6 0.03426 -0.01892 0.25881 -0.07969 -0.04135 2 33 6 -0.06956 -0.01014 0.04132 -0.01770 -0.02497 3 33 6 0.00378 0.04938 0.22064 -0.01571 -0.02306 1 34 6 0.02496 0.02270 -0.24615 -0.08882 -0.04463 2 34 6 0.09129 -0.03053 -0.08520 -0.02047 0.00021 3 34 6 -0.04469 -0.04475 -0.21652 -0.03230 0.00465 1 35 1 0.09248 0.12067 -0.20307 -0.12292 -0.07922 2 35 1 -0.09137 -0.34978 0.06308 -0.01035 -0.00932 3 35 1 -0.00132 0.06339 0.24952 -0.03525 -0.00907 1 36 6 0.01460 -0.00432 0.28300 -0.07538 -0.04664 2 36 6 0.07882 -0.04152 0.07759 -0.01414 -0.00255 3 36 6 -0.02147 0.00058 -0.19089 0.00282 -0.01058 1 37 1 0.05701 0.02606 0.14388 -0.11115 -0.08715 2 37 1 -0.10862 -0.33088 0.00043 -0.03445 0.00444 3 37 1 -0.00233 0.07257 0.27675 0.00150 -0.00550 1 38 6 0.03211 -0.02502 0.00819 0.00792 -0.00332 2 38 6 0.07309 0.19191 -0.02280 -0.00135 -0.02380 3 38 6 -0.02236 -0.03652 -0.11303 -0.00149 0.00018 1 39 1 0.00906 0.11787 -0.12123 -0.12739 -0.05903 2 39 1 0.13641 -0.36082 -0.07583 -0.07198 0.01471 3 39 1 -0.04632 -0.02684 -0.27216 -0.00479 0.00913 1 40 1 -0.01099 0.03413 0.16952 -0.10515 -0.06505 2 40 1 0.08171 -0.40922 0.11853 -0.08022 0.02132 3 40 1 -0.03845 -0.01247 -0.26006 -0.02524 -0.02111 26 27 28 29 30 A A A A A Frequencies --- 719.9234 735.1483 789.1660 793.1556 808.8157 Reduced masses --- 1.2479 2.7078 1.7474 2.2149 1.6919 Force constants --- 0.3811 0.8622 0.6412 0.8210 0.6521 IR Intensities --- 1.9697 2.9450 4.9545 1.6683 12.9846 Coord Atom Element: 1 1 6 -0.02943 0.01742 -0.03047 0.04913 0.03575 2 1 6 0.01946 -0.02809 -0.04716 -0.02429 -0.05810 3 1 6 -0.02755 -0.04806 0.03701 0.02991 0.00617 1 2 1 -0.04895 -0.11647 0.00861 0.03827 -0.03472 2 2 1 0.06921 0.17246 -0.13639 -0.08979 0.03767 3 2 1 -0.02543 -0.02210 0.03146 0.03785 0.01981 1 3 1 -0.03146 0.20156 -0.05755 -0.02176 0.10210 2 3 1 -0.02141 0.02666 -0.02525 -0.10612 -0.04480 3 3 1 0.02310 0.14927 -0.03391 0.03376 0.08529 1 4 6 0.00147 -0.03814 0.03850 0.11123 -0.03454 2 4 6 -0.01236 0.00294 0.01694 0.03232 -0.00365 3 4 6 -0.00903 -0.02990 -0.01105 -0.01685 -0.03441 1 5 1 0.03624 0.13930 -0.04703 -0.14649 0.15023 2 5 1 0.06385 0.15758 -0.09627 -0.07366 0.00137 3 5 1 -0.02087 -0.07301 0.01217 0.03640 -0.06741 1 6 1 -0.00439 -0.05922 0.07962 0.12369 -0.06600 2 6 1 -0.01381 0.00559 -0.07541 0.08095 0.03745 3 6 1 0.05585 0.17985 -0.12894 -0.28740 0.14615 1 7 6 0.00545 -0.01362 0.03005 -0.00834 -0.03775 2 7 6 -0.04604 -0.00025 0.09962 0.02904 0.05669 3 7 6 0.03117 0.01896 -0.02748 0.02085 -0.02944 1 8 1 0.24311 0.11712 -0.18023 -0.00540 -0.06375 2 8 1 0.20564 0.08603 -0.20121 0.06569 -0.12321 3 8 1 0.03068 0.01671 -0.03026 0.02202 -0.03470 1 9 1 -0.11149 -0.03268 0.04561 -0.11853 0.03629 2 9 1 -0.09208 -0.03104 0.19516 0.07048 0.07710 3 9 1 -0.28114 -0.11129 0.30854 0.00224 0.13680 1 10 6 -0.00791 0.00875 -0.01912 -0.06381 -0.00360 2 10 6 -0.03668 0.00959 -0.04708 0.00425 0.06541 3 10 6 0.05203 0.03836 -0.03688 0.00894 0.04915 1 11 1 -0.10182 -0.01949 0.20157 -0.10899 0.11369 2 11 1 -0.20347 -0.05335 -0.14607 -0.01527 -0.02462 3 11 1 -0.41922 -0.12919 -0.00081 -0.08590 -0.00824 1 12 1 0.24741 0.12581 -0.15521 -0.03029 -0.07647 2 12 1 0.42791 0.15476 -0.00602 0.10953 0.16014 3 12 1 0.00862 0.02288 -0.03360 -0.00005 0.04508 1 13 6 -0.03180 -0.01925 -0.04024 -0.04807 -0.05178 2 13 6 -0.01704 -0.01734 -0.03173 0.00190 -0.07119 3 13 6 0.02732 -0.01148 0.05958 -0.01138 0.00376 1 14 1 -0.00779 -0.00873 -0.02132 -0.04753 -0.15472 2 14 1 -0.15837 -0.03766 -0.17780 -0.00192 -0.10232 3 14 1 -0.25629 -0.04461 -0.24181 -0.01755 -0.19025 1 15 1 0.02756 -0.06954 0.20009 -0.11315 -0.06126 2 15 1 0.29951 0.05748 0.20901 0.04109 0.17787 3 15 1 0.00198 -0.01427 0.03127 -0.01149 -0.01335 1 16 6 -0.02059 0.01006 -0.03521 0.03099 0.05614 2 16 6 0.01583 -0.01518 0.07812 -0.04401 -0.09606 3 16 6 -0.00163 -0.01492 0.04276 -0.00604 -0.01267 1 17 1 -0.01900 0.03382 -0.09093 0.02114 0.17460 2 17 1 0.02301 -0.03913 0.14914 -0.09564 -0.13083 3 17 1 -0.02184 0.10139 -0.27564 0.15548 0.27393 1 18 1 0.01411 -0.06901 0.20869 -0.07398 -0.02952 2 18 1 0.00183 0.07846 -0.19057 0.09033 0.21201 3 18 1 -0.00296 -0.01472 0.04125 -0.00613 -0.02253 1 19 6 0.02309 0.03845 0.01607 0.07653 0.02271 2 19 6 0.01004 -0.00151 0.03045 -0.00773 0.02918 3 19 6 -0.01131 0.00164 -0.00546 -0.00170 -0.05089 1 20 1 -0.01416 -0.05850 0.01780 -0.10990 0.10586 2 20 1 0.07993 0.10913 0.04043 0.13001 -0.01354 3 20 1 0.02791 0.08213 -0.00362 0.12921 -0.10272 1 21 1 -0.01289 0.01564 -0.04227 0.06324 0.09984 2 21 1 -0.03660 0.02264 -0.10165 0.08768 0.14792 3 21 1 -0.08313 -0.14446 -0.01700 -0.23873 0.06444 1 22 6 0.03126 0.01432 0.05070 -0.01863 -0.02634 2 22 6 -0.00234 -0.01099 -0.00753 0.00304 0.05260 3 22 6 0.00231 0.03082 -0.04443 0.03986 0.02997 1 23 1 -0.08831 -0.02655 -0.09564 0.07353 0.06816 2 23 1 0.03801 0.06948 0.02011 0.15688 -0.01200 3 23 1 0.11082 0.08870 0.08108 0.01379 -0.06641 1 24 1 -0.04218 -0.03766 -0.02720 -0.04954 0.03242 2 24 1 0.00246 -0.04002 -0.00565 -0.15845 0.05436 3 24 1 -0.15856 -0.06287 -0.21273 0.06927 0.15300 1 25 6 0.00346 -0.01642 -0.02442 -0.07975 0.01322 2 25 6 0.00000 -0.01508 -0.01082 0.03515 0.01969 3 25 6 0.01345 -0.02837 0.03510 -0.04031 0.00885 1 26 1 -0.09302 0.14002 -0.08322 0.27555 -0.04613 2 26 1 0.00016 -0.10678 0.01701 -0.05710 0.01707 3 26 1 0.03056 -0.04625 0.04232 -0.09279 0.01977 1 27 1 0.01470 -0.03383 -0.01734 -0.12385 0.02034 2 27 1 0.03339 0.04663 0.09176 0.10105 -0.03174 3 27 1 -0.08690 0.11681 -0.04401 0.31639 -0.04846 1 28 6 -0.03048 -0.00370 -0.06519 -0.02229 0.01526 2 28 6 -0.01511 0.02032 -0.05185 0.01011 -0.02549 3 28 6 0.00869 -0.04649 0.01506 -0.05771 0.00345 1 29 1 -0.06143 0.17137 -0.07009 0.03981 -0.06864 2 29 1 -0.03239 0.05898 -0.14597 0.11136 -0.00805 3 29 1 -0.03685 0.13088 -0.11208 0.12039 -0.03350 1 30 1 -0.02476 -0.04499 -0.01749 -0.04794 0.02749 2 30 1 0.04524 -0.18388 0.09208 -0.23394 0.03017 3 30 1 -0.00416 0.00334 -0.02491 -0.00646 -0.01025 1 31 6 -0.00800 -0.01603 0.00836 0.07161 0.00766 2 31 6 -0.02846 0.19987 0.03780 -0.03286 -0.06640 3 31 6 0.00060 -0.01100 0.00135 0.00909 0.00184 1 32 6 0.00479 0.00394 0.02306 -0.01047 -0.01542 2 32 6 0.02322 -0.11985 -0.00784 0.00026 0.05253 3 32 6 -0.00865 0.02294 0.02483 0.11360 0.00410 1 33 6 0.01876 0.01465 0.01993 -0.00865 -0.01221 2 33 6 0.02906 -0.12435 -0.00351 -0.01659 0.04601 3 33 6 0.01056 0.02398 -0.03464 -0.10164 -0.01653 1 34 6 0.01575 -0.03998 0.01644 0.01717 -0.01379 2 34 6 -0.02492 0.12366 0.03587 -0.02212 0.03600 3 34 6 -0.00258 0.00766 0.03751 0.10976 0.00790 1 35 1 0.01470 0.02051 0.02528 -0.11182 0.02278 2 35 1 0.05425 -0.33403 -0.12674 0.14330 -0.27280 3 35 1 -0.00013 0.02251 0.02052 0.05707 0.01127 1 36 6 0.02946 -0.04472 0.01894 0.01575 -0.00892 2 36 6 -0.01791 0.11401 0.03681 -0.03933 0.03142 3 36 6 0.00804 0.00904 -0.04672 -0.10113 -0.00755 1 37 1 0.03814 0.02527 0.03044 -0.14344 0.03317 2 37 1 0.04665 -0.25714 -0.18117 0.18078 -0.25050 3 37 1 -0.00087 0.03806 -0.01722 -0.06989 0.00257 1 38 6 -0.00795 0.06489 -0.01223 -0.07292 0.00552 2 38 6 0.03812 -0.17552 -0.06106 0.00721 -0.00723 3 38 6 -0.00131 0.01283 0.00397 -0.00982 0.00112 1 39 1 0.01711 -0.07490 0.06371 0.08861 0.09140 2 39 1 -0.02982 0.20107 0.02589 0.11335 -0.35520 3 39 1 -0.00271 0.00991 0.01857 0.05623 0.03322 1 40 1 0.04018 -0.10820 0.08145 0.05872 0.09521 2 40 1 -0.02759 0.28596 -0.02241 0.10720 -0.31475 3 40 1 0.01452 -0.01427 -0.01200 -0.06040 0.02543 31 32 33 34 35 A A A A A Frequencies --- 817.8565 845.7905 862.0594 877.6786 886.2982 Reduced masses --- 1.6538 1.3171 2.2789 2.0735 1.8235 Force constants --- 0.6517 0.5551 0.9978 0.9411 0.8440 IR Intensities --- 10.1506 0.8178 0.2188 9.9959 4.0654 Coord Atom Element: 1 1 6 0.04324 0.00557 0.02768 -0.02000 -0.01209 2 1 6 -0.01776 0.03354 0.15276 0.00916 -0.04207 3 1 6 -0.04848 0.01867 0.07662 0.00574 -0.01392 1 2 1 -0.11190 0.09439 0.34767 -0.00112 -0.09315 2 2 1 0.18402 -0.01962 -0.12830 -0.01549 -0.01284 3 2 1 -0.01624 -0.00329 0.00383 0.00199 0.00762 1 3 1 0.17208 -0.02297 -0.06177 0.01556 -0.01436 2 3 1 -0.04020 0.06795 0.38126 0.08296 -0.12439 3 3 1 0.16916 -0.07172 -0.35430 -0.04116 0.09043 1 4 6 0.00497 -0.01143 -0.08109 -0.02255 0.05454 2 4 6 0.02094 0.00575 0.01250 0.01084 0.01501 3 4 6 -0.01513 0.00365 0.06159 0.00919 -0.00977 1 5 1 -0.03548 0.03266 0.07597 0.00443 -0.09520 2 5 1 0.17893 -0.03422 -0.20983 -0.01358 0.03889 3 5 1 -0.01898 -0.00078 0.04932 0.00644 0.01474 1 6 1 -0.00755 -0.02322 -0.11686 -0.00731 0.06795 2 6 1 0.05862 0.03150 0.10667 -0.04370 0.01305 3 6 1 0.00071 0.04163 0.12666 0.03147 -0.13973 1 7 6 -0.01251 0.00029 0.02658 0.02418 -0.02606 2 7 6 -0.02780 -0.02906 -0.12188 0.00593 0.02254 3 7 6 0.05764 -0.01535 -0.10036 -0.01739 0.01993 1 8 1 0.09829 0.04461 0.08929 -0.01382 -0.07529 2 8 1 0.22112 -0.03383 -0.23925 -0.06806 0.09171 3 8 1 0.06154 -0.01695 -0.10645 -0.01867 0.02470 1 9 1 -0.07728 -0.00068 0.09717 0.01961 -0.08754 2 9 1 -0.08022 -0.02971 -0.12279 0.02970 0.03922 3 9 1 -0.20636 -0.01958 -0.00411 0.05565 -0.01347 1 10 6 0.01078 0.01211 0.07803 0.02120 -0.02571 2 10 6 -0.01771 0.00879 0.00484 -0.05457 0.01316 3 10 6 -0.02054 0.01431 0.03820 -0.01761 -0.00478 1 11 1 -0.13530 -0.01512 0.07052 0.07228 -0.08381 2 11 1 0.08200 0.00945 -0.01185 -0.08724 0.05271 3 11 1 0.02462 -0.01335 -0.00443 -0.03479 0.01540 1 12 1 0.15158 0.02062 0.00412 0.00353 -0.05671 2 12 1 -0.13737 0.02600 0.07277 -0.01103 0.01742 3 12 1 -0.01719 0.01281 0.03482 -0.01931 -0.00331 1 13 6 0.05277 0.00451 0.02999 0.03330 0.05778 2 13 6 0.04717 0.00117 0.00503 0.02507 0.01052 3 13 6 -0.03714 -0.00523 0.02323 0.04012 0.01255 1 14 1 0.10570 -0.00340 0.00704 0.12891 0.02568 2 14 1 0.13529 0.01585 0.00014 -0.05452 0.02886 3 14 1 0.22211 0.01781 -0.01656 -0.02317 0.01458 1 15 1 -0.00412 -0.04225 -0.04381 0.10307 0.05056 2 15 1 -0.24155 0.00018 0.09552 0.06286 -0.00547 3 15 1 -0.01361 -0.00283 0.01999 0.03395 0.01344 1 16 6 -0.01872 0.00242 -0.03147 -0.04751 0.02082 2 16 6 0.03233 -0.01472 -0.01380 0.07517 -0.04266 3 16 6 0.01026 -0.00980 -0.03880 -0.01909 -0.03717 1 17 1 -0.06026 0.02615 0.00631 -0.16935 0.05340 2 17 1 0.05520 -0.02143 -0.03008 0.05068 -0.07997 3 17 1 -0.12637 0.04712 0.07110 -0.11136 0.13196 1 18 1 -0.03844 -0.04571 -0.08086 0.07200 0.03797 2 18 1 -0.13265 0.03178 0.08967 -0.01166 0.17248 3 18 1 0.01927 -0.00900 -0.04074 -0.02186 -0.04907 1 19 6 -0.03294 -0.00455 -0.03115 0.00030 -0.09454 2 19 6 -0.01838 0.00242 -0.00813 -0.05688 -0.02308 3 19 6 0.04117 0.00521 -0.00688 -0.01193 -0.04977 1 20 1 -0.07213 0.00528 0.05284 -0.03239 0.15645 2 20 1 -0.06280 0.00072 0.01860 0.07877 -0.11572 3 20 1 0.04440 0.00027 -0.03797 0.04739 -0.19429 1 21 1 -0.05812 0.00362 -0.03623 -0.05427 -0.02104 2 21 1 -0.05972 0.01671 -0.05274 -0.13832 -0.01174 3 21 1 0.00908 0.01460 0.05788 -0.09064 0.25232 1 22 6 0.01266 0.00239 0.01744 -0.03739 -0.00146 2 22 6 -0.00251 0.01123 0.00757 -0.09633 -0.01561 3 22 6 -0.04737 -0.00541 0.01599 0.09848 0.08016 1 23 1 -0.00729 0.01681 -0.06244 -0.08058 -0.16918 2 23 1 0.00772 0.01674 -0.00415 -0.06766 -0.26558 3 23 1 -0.02796 -0.01530 0.07588 0.14264 0.13629 1 24 1 0.01149 0.01239 -0.00097 -0.10363 0.01751 2 24 1 0.01257 0.02335 0.08104 -0.18531 0.23960 3 24 1 -0.05661 0.00982 -0.06705 0.00677 -0.02796 1 25 6 -0.01161 -0.00132 0.01368 0.01564 0.12061 2 25 6 0.01642 -0.00078 0.00511 0.02654 -0.01076 3 25 6 0.02313 -0.00138 0.00363 -0.06761 -0.00932 1 26 1 -0.05026 0.01519 -0.06040 0.09623 -0.25909 2 26 1 0.09366 0.01963 -0.01915 -0.16695 -0.15845 3 26 1 0.02100 -0.00606 0.01947 -0.06088 0.07418 1 27 1 -0.00766 -0.00483 0.02121 0.00677 0.16160 2 27 1 0.05273 0.02129 0.08344 -0.07318 0.08310 3 27 1 -0.02419 0.02284 -0.07754 0.02863 -0.37558 1 28 6 -0.03596 -0.00865 -0.04517 0.03401 -0.10314 2 28 6 -0.03519 -0.02100 -0.01650 0.14669 0.03009 3 28 6 0.02941 0.01214 -0.00159 -0.07909 -0.03190 1 29 1 -0.11774 -0.02785 -0.06713 0.01317 -0.14191 2 29 1 -0.10344 -0.04942 -0.02226 0.45230 0.15997 3 29 1 -0.11833 -0.04144 -0.02443 0.30620 0.10706 1 30 1 0.00416 0.03768 -0.04711 -0.12713 -0.23026 2 30 1 0.14324 0.03238 0.01883 -0.25416 -0.02865 3 30 1 -0.01529 -0.01053 -0.00790 0.03882 0.01408 1 31 6 0.03003 0.00281 0.01672 0.00470 -0.02773 2 31 6 -0.04190 0.01952 0.01543 -0.10796 0.04260 3 31 6 0.00046 0.01739 0.00131 0.00477 -0.00738 1 32 6 -0.03231 -0.00006 -0.02428 -0.00009 0.01726 2 32 6 0.04100 -0.07413 0.02733 0.02917 -0.01835 3 32 6 0.06103 0.01061 0.07653 0.00401 0.03767 1 33 6 0.00201 -0.01234 -0.02998 -0.01302 0.02268 2 33 6 0.03206 0.06380 -0.04041 0.05043 -0.00917 3 33 6 -0.07413 -0.03292 -0.08544 0.01761 -0.01057 1 34 6 -0.01606 0.02131 -0.00467 0.00348 0.03862 2 34 6 0.04064 -0.06527 0.03402 0.02679 -0.00631 3 34 6 0.07604 0.01010 0.05864 -0.00909 0.05462 1 35 1 -0.05081 -0.08749 -0.02608 0.04093 0.01324 2 35 1 -0.29401 0.43515 -0.25245 -0.06786 0.05453 3 35 1 0.03179 -0.01870 0.06238 0.02674 0.04261 1 36 6 0.01649 -0.02323 0.01794 -0.02839 0.03670 2 36 6 0.03552 0.06917 -0.02785 0.04977 -0.00378 3 36 6 -0.05910 -0.03518 -0.09368 0.01018 -0.03491 1 37 1 0.01317 0.05097 -0.13994 0.03171 0.02383 2 37 1 -0.26206 -0.49845 0.09904 -0.21057 0.00050 3 37 1 -0.04223 0.01305 -0.05851 0.03348 -0.01451 1 38 6 -0.01249 0.00241 0.01083 0.01938 -0.02545 2 38 6 -0.04651 -0.01920 -0.03724 -0.03283 -0.00301 3 38 6 0.00204 0.01836 -0.00081 0.00083 -0.00577 1 39 1 0.11386 -0.12652 0.09783 0.07006 0.04614 2 39 1 -0.28669 0.48834 -0.12449 -0.19071 0.17781 3 39 1 0.08100 -0.02501 0.04563 0.00100 0.01926 1 40 1 0.16012 0.13199 -0.02014 0.06345 0.04422 2 40 1 -0.21896 -0.44592 0.18507 -0.37103 0.11952 3 40 1 0.00742 0.01292 -0.10250 0.02838 -0.01787 36 37 38 39 40 A A A A A Frequencies --- 901.3159 931.1052 956.4540 962.9661 972.9108 Reduced masses --- 2.0763 2.1865 1.3555 1.3543 2.4918 Force constants --- 0.9938 1.1168 0.7306 0.7399 1.3897 IR Intensities --- 3.5924 0.2106 0.0084 0.1082 0.0529 Coord Atom Element: 1 1 6 0.13465 -0.00896 -0.01454 0.02840 0.00526 2 1 6 -0.06485 -0.08860 0.00937 -0.01058 -0.04661 3 1 6 -0.03768 0.08999 -0.00146 -0.00147 -0.03530 1 2 1 -0.04431 0.08498 -0.01179 0.01189 -0.16321 2 2 1 0.22204 -0.20131 -0.00757 0.02335 0.00349 3 2 1 -0.00542 0.06868 -0.00085 0.00083 0.01026 1 3 1 0.25185 -0.12911 -0.00647 0.01545 0.07325 2 3 1 -0.11778 -0.12699 0.03422 -0.04850 -0.08222 3 3 1 0.20962 -0.03569 -0.02122 0.03283 0.11371 1 4 6 -0.12669 -0.00268 0.00907 -0.01537 0.00211 2 4 6 -0.04372 0.04231 0.00618 -0.01258 0.03995 3 4 6 -0.01726 -0.08248 0.00955 -0.00329 0.02737 1 5 1 0.19763 0.17874 -0.03239 0.02955 -0.13997 2 5 1 0.13022 -0.13019 -0.00229 0.01661 0.09288 3 5 1 -0.08744 -0.10235 0.01718 -0.01406 0.04754 1 6 1 -0.21675 -0.04073 0.02361 -0.03337 -0.00280 2 6 1 0.13304 0.11258 -0.02461 0.03275 0.08988 3 6 1 0.31588 0.06065 -0.03591 0.03022 -0.09636 1 7 6 -0.05506 -0.07137 0.01192 -0.01439 -0.03824 2 7 6 0.03913 0.08320 -0.00897 0.01051 -0.00951 3 7 6 -0.01011 -0.03891 -0.00223 -0.00149 -0.03717 1 8 1 -0.08710 0.06882 -0.00076 -0.02820 -0.24025 2 8 1 -0.01774 -0.17346 -0.00056 0.00149 0.03602 3 8 1 -0.01053 -0.05489 -0.00157 -0.00111 -0.02649 1 9 1 0.16070 -0.22147 -0.00322 0.02551 -0.04707 2 9 1 -0.04079 0.20761 -0.00372 -0.00369 0.00777 3 9 1 0.02821 0.15090 -0.00570 0.00799 0.00661 1 10 6 0.08216 0.01091 -0.00763 0.01341 0.07870 2 10 6 0.03402 0.00566 -0.00558 0.00470 -0.04941 3 10 6 0.01238 0.10045 -0.00437 0.00478 -0.01441 1 11 1 0.26340 -0.02584 -0.02214 0.05382 0.11542 2 11 1 -0.02290 -0.08543 0.00276 -0.01427 -0.04774 3 11 1 0.09976 -0.14576 -0.00522 0.01123 0.02721 1 12 1 0.05081 0.13415 -0.02575 0.00665 -0.08709 2 12 1 -0.08037 0.27242 0.00771 -0.00204 0.01065 3 12 1 0.02205 0.07603 -0.00473 0.00557 -0.01040 1 13 6 0.00207 0.11299 0.00180 -0.00020 0.12388 2 13 6 -0.05485 -0.00095 0.00581 -0.00737 0.05003 3 13 6 0.00965 -0.03727 0.00468 0.00065 0.09731 1 14 1 -0.01047 0.39139 -0.00466 0.02080 0.14332 2 14 1 -0.08909 -0.07255 0.00689 -0.02269 -0.00782 3 14 1 -0.08575 0.13245 -0.00015 -0.00929 -0.00869 1 15 1 0.12374 -0.19171 -0.00588 0.00626 0.12536 2 15 1 0.02071 -0.02763 0.01156 0.00747 0.15079 3 15 1 -0.00023 -0.02135 0.00440 -0.00056 0.08885 1 16 6 -0.02315 0.01223 0.00012 -0.00327 -0.10006 2 16 6 0.05221 0.04642 -0.00852 0.01550 -0.04748 3 16 6 0.01489 -0.09011 -0.00477 -0.00127 -0.09495 1 17 1 0.01150 0.11866 -0.00295 -0.00515 -0.23796 2 17 1 0.11171 0.05136 -0.01745 0.02064 -0.17575 3 17 1 -0.13629 0.04864 0.02097 -0.02097 0.13608 1 18 1 0.09130 -0.27805 -0.00634 0.00169 -0.06891 2 18 1 -0.07945 0.05968 0.01958 -0.01148 0.20644 3 18 1 0.01442 -0.07297 -0.00571 -0.00011 -0.10912 1 19 6 -0.00710 -0.06330 -0.00309 0.00674 -0.05160 2 19 6 0.01320 -0.05118 0.00019 -0.00508 -0.08514 3 19 6 0.00190 0.11875 -0.00268 0.00811 -0.06684 1 20 1 0.03940 -0.10488 0.00937 -0.01624 0.05666 2 20 1 0.03267 -0.00911 0.00469 0.01707 0.09411 3 20 1 -0.01298 0.15034 -0.00686 0.02586 -0.06247 1 21 1 -0.04782 -0.09938 0.00213 -0.00281 -0.11711 2 21 1 -0.09814 -0.07931 0.00650 -0.00985 -0.24326 3 21 1 0.03270 0.01946 0.00830 -0.02336 -0.04325 1 22 6 0.02325 -0.00122 0.00232 -0.01228 0.04328 2 22 6 -0.03553 -0.05746 0.00602 -0.01784 0.11330 3 22 6 -0.00620 -0.04350 0.00237 0.00582 0.07271 1 23 1 -0.07684 0.01158 0.00203 0.01121 0.00660 2 23 1 -0.03297 0.03392 0.00607 0.00087 0.31573 3 23 1 0.07439 -0.02442 0.00257 -0.00693 0.16494 1 24 1 -0.02460 0.01297 0.00467 -0.01593 -0.01538 2 24 1 -0.02941 -0.00180 0.01770 -0.05607 0.09954 3 24 1 -0.11486 -0.04238 0.00083 0.02000 -0.04430 1 25 6 -0.01187 0.00374 0.00170 0.00175 -0.07573 2 25 6 -0.01572 -0.01636 -0.00253 0.00845 0.08825 3 25 6 -0.00083 -0.03614 -0.00130 -0.01353 0.03653 1 26 1 0.00006 0.08674 -0.00216 0.02886 0.03806 2 26 1 -0.05620 0.10110 0.00566 0.01180 0.04757 3 26 1 0.00175 -0.06377 -0.00086 -0.01888 0.02230 1 27 1 -0.01404 -0.00718 0.00032 -0.00078 -0.08842 2 27 1 0.03972 -0.01791 0.01533 -0.04090 0.25849 3 27 1 0.00920 0.05691 0.00743 0.01607 0.11755 1 28 6 -0.01885 -0.01234 -0.00736 0.01338 0.05598 2 28 6 0.02392 0.02379 -0.00788 0.01351 -0.10050 3 28 6 -0.02143 0.05178 0.00164 0.00269 -0.01783 1 29 1 0.05230 -0.07785 0.00577 -0.03780 0.15630 2 29 1 0.04391 -0.03232 -0.02127 0.05080 -0.20051 3 29 1 0.05638 -0.06998 -0.00852 0.01397 -0.07557 1 30 1 -0.07079 0.06482 0.00137 0.01733 0.16699 2 30 1 -0.06518 0.13568 0.00259 0.01277 -0.11720 3 30 1 0.00911 0.00899 -0.00264 0.00149 -0.04400 1 31 6 0.01383 -0.00549 0.00053 -0.00137 0.03312 2 31 6 0.01207 0.00748 0.01210 -0.02095 -0.00250 3 31 6 -0.00198 0.00846 0.00150 0.00261 -0.00099 1 32 6 -0.02888 0.02618 0.02329 -0.00932 -0.00064 2 32 6 -0.05131 -0.00348 -0.11105 0.02928 0.00503 3 32 6 0.06143 -0.03142 0.00390 -0.00549 -0.01889 1 33 6 -0.01101 0.00694 -0.00669 -0.02324 0.00868 2 33 6 -0.03488 -0.01379 0.04629 0.10567 0.00733 3 33 6 -0.04647 0.00543 -0.00696 -0.00925 0.02150 1 34 6 0.00523 -0.00164 -0.02596 0.00583 -0.01409 2 34 6 -0.02905 0.01095 0.11054 -0.03268 -0.01698 3 34 6 0.04420 -0.02284 -0.00632 0.00971 -0.02323 1 35 1 -0.13262 0.04324 -0.09174 0.01346 -0.01741 2 35 1 0.35969 0.04181 0.64689 -0.21431 -0.01587 3 35 1 0.01816 -0.01893 -0.02977 -0.00411 -0.03427 1 36 6 0.00545 0.00954 0.00987 0.02562 -0.02387 2 36 6 -0.02774 -0.00009 -0.04237 -0.10916 -0.00513 3 36 6 -0.02592 -0.00834 0.00916 0.00060 0.04421 1 37 1 -0.09367 -0.00921 0.04847 0.08993 0.03184 2 37 1 0.26667 0.08409 -0.23359 -0.63947 0.00034 3 37 1 -0.05157 -0.00079 0.00587 0.03973 0.01515 1 38 6 -0.02163 -0.01842 0.00443 -0.01042 -0.01379 2 38 6 0.12680 0.00389 -0.01516 0.03128 0.01139 3 38 6 -0.01036 0.00787 -0.00042 -0.00291 -0.00843 1 39 1 0.00561 0.01024 0.17309 -0.07314 -0.04969 2 39 1 0.04874 -0.05913 -0.62671 0.21522 0.04142 3 39 1 0.03356 -0.01772 0.03990 -0.00024 -0.01964 1 40 1 0.01834 0.01362 -0.05178 -0.18177 -0.03123 2 40 1 -0.00876 0.01454 0.21590 0.62102 0.00666 3 40 1 -0.01784 -0.00338 -0.00494 -0.06183 0.04372 41 42 43 44 45 A A A A A Frequencies --- 994.4280 1019.9381 1031.4266 1038.8946 1041.2587 Reduced masses --- 1.7989 2.3040 2.4438 2.2511 1.8105 Force constants --- 1.0481 1.4122 1.5317 1.4315 1.1566 IR Intensities --- 0.3234 0.0798 2.9809 0.2232 3.5535 Coord Atom Element: 1 1 6 -0.00881 0.00369 -0.02968 -0.01790 0.01979 2 1 6 -0.04728 -0.05426 -0.03865 -0.02939 0.01020 3 1 6 0.10742 0.01855 -0.01470 -0.02337 -0.04065 1 2 1 0.17194 -0.02407 -0.21729 -0.17692 -0.08210 2 2 1 -0.17262 -0.02868 -0.17792 -0.10465 0.03912 3 2 1 0.06200 0.02458 0.04958 0.02763 -0.01239 1 3 1 -0.16841 -0.01735 -0.01315 0.04550 0.14096 2 3 1 -0.07930 -0.10375 -0.08523 -0.00958 0.09969 3 3 1 -0.08454 0.05501 0.07242 0.04563 0.01879 1 4 6 -0.01954 -0.02196 0.05298 0.00326 -0.01933 2 4 6 0.04474 0.06074 0.11267 0.03984 -0.03289 3 4 6 -0.09520 -0.01126 0.03969 0.03020 0.03747 1 5 1 0.20806 -0.04332 -0.23771 -0.09736 -0.00560 2 5 1 -0.08426 0.11007 0.03893 -0.01982 -0.07526 3 5 1 -0.12548 -0.01176 0.09451 0.05069 0.03713 1 6 1 -0.07457 -0.05773 -0.00993 -0.00371 0.00534 2 6 1 0.14964 0.16864 0.38725 0.09262 -0.10159 3 6 1 0.11324 -0.01110 -0.23660 -0.08650 0.01807 1 7 6 -0.04644 -0.03267 -0.07218 -0.02296 0.02670 2 7 6 0.01576 -0.03014 -0.11733 -0.02163 0.03754 3 7 6 0.01709 -0.02727 -0.07754 -0.05476 -0.02528 1 8 1 0.29131 -0.06887 -0.14230 -0.11339 -0.06993 2 8 1 -0.07078 0.00088 0.01624 -0.05957 -0.08268 3 8 1 -0.00290 -0.02600 -0.06933 -0.05248 -0.02472 1 9 1 -0.24067 -0.09624 -0.07516 -0.05694 0.06053 2 9 1 0.08705 -0.00738 -0.12507 0.01620 0.06064 3 9 1 -0.02728 -0.04132 -0.11522 0.02347 0.10358 1 10 6 0.04262 0.11597 0.12052 0.07057 -0.01940 2 10 6 -0.02324 -0.09765 0.06771 -0.04889 -0.05326 3 10 6 0.01632 -0.03410 0.04178 0.01571 0.01483 1 11 1 -0.09491 0.17006 0.07853 0.11230 0.07853 2 11 1 0.02947 -0.10804 0.11603 -0.09260 -0.15349 3 11 1 -0.02904 0.00096 0.10447 -0.03435 -0.09574 1 12 1 0.39035 0.16237 -0.00738 0.03521 -0.05918 2 12 1 -0.15163 -0.16976 0.01198 0.03049 0.12780 3 12 1 0.01120 -0.03040 0.04984 0.01083 0.00304 1 13 6 -0.02106 -0.04520 -0.01520 -0.01884 0.00907 2 13 6 0.03206 0.09143 -0.04683 0.04868 0.04415 3 13 6 -0.04065 0.05880 -0.00132 0.00688 -0.01452 1 14 1 -0.12273 -0.12440 -0.22728 0.03135 0.26297 2 14 1 0.14721 0.11322 0.05104 0.04104 -0.05154 3 14 1 0.09709 0.01412 -0.04183 0.05014 0.07822 1 15 1 0.10540 -0.00804 -0.08689 -0.20625 -0.23439 2 15 1 -0.20596 0.11893 0.07272 0.10347 0.05935 3 15 1 -0.02751 0.05544 -0.00492 0.01167 -0.00554 1 16 6 -0.02413 -0.04243 -0.00616 -0.00567 0.00464 2 16 6 -0.01324 -0.02115 -0.01184 -0.00622 0.01283 3 16 6 0.08505 0.01308 0.01676 0.00976 -0.00482 1 17 1 -0.15370 -0.29485 0.27345 -0.04585 -0.10761 2 17 1 -0.01207 -0.13746 0.12239 -0.02177 -0.03540 3 17 1 -0.10983 0.04634 -0.02751 0.00969 -0.00322 1 18 1 0.11644 0.02968 -0.09243 -0.17795 -0.23568 2 18 1 -0.16302 0.04084 -0.06710 -0.07380 -0.10233 3 18 1 0.08298 0.00681 0.02542 0.02399 0.01489 1 19 6 0.02433 0.08178 -0.00637 0.04317 0.03657 2 19 6 0.00736 0.00979 0.09725 0.01933 -0.04475 3 19 6 -0.09074 -0.03419 0.04507 0.02112 0.01372 1 20 1 0.00060 -0.02613 0.11024 -0.09598 -0.21620 2 20 1 -0.12693 0.12104 0.08424 -0.07430 -0.22843 3 20 1 -0.12217 0.05034 -0.01227 0.05434 0.06942 1 21 1 0.03768 0.13411 -0.04061 0.07257 0.05498 2 21 1 0.00174 0.19372 -0.03178 0.13802 0.08994 3 21 1 -0.02564 -0.15049 0.13330 -0.07582 -0.15987 1 22 6 0.01159 -0.07173 0.05664 -0.01819 -0.02163 2 22 6 0.06572 0.01919 -0.05817 0.02045 0.08499 3 22 6 0.02474 0.03697 -0.08701 -0.05674 -0.05636 1 23 1 -0.03299 0.13504 -0.07175 0.05171 0.08890 2 23 1 -0.06867 0.09940 -0.10175 -0.05455 -0.00188 3 23 1 0.01807 -0.10296 0.00051 -0.13634 -0.17104 1 24 1 -0.00319 0.01113 0.00138 0.03598 0.05407 2 24 1 0.02959 -0.00260 -0.07452 0.00539 0.04672 3 24 1 0.01150 0.22448 -0.19942 0.06639 0.12694 1 25 6 -0.01563 0.07653 -0.05049 0.02645 0.02575 2 25 6 0.03928 -0.07592 -0.02861 -0.03681 -0.01109 3 25 6 0.06640 -0.08598 0.04082 0.04226 0.09867 1 26 1 -0.13091 0.10737 -0.01921 -0.10521 -0.19984 2 26 1 -0.12699 0.05173 -0.04763 -0.01317 -0.03342 3 26 1 0.10476 -0.10415 0.03607 0.06116 0.13871 1 27 1 -0.00058 0.06919 -0.04967 0.04273 0.05455 2 27 1 0.10457 -0.32113 -0.01666 -0.15309 -0.16455 3 27 1 -0.07256 0.01338 0.03467 -0.08535 -0.12589 1 28 6 0.02097 -0.04929 0.01249 -0.02862 0.00348 2 28 6 -0.03592 0.02650 0.05032 0.01332 -0.01253 3 28 6 -0.07745 0.10282 -0.04706 -0.03378 -0.08118 1 29 1 0.14827 -0.33829 0.19474 0.04412 0.20330 2 29 1 0.01248 0.04234 0.05140 0.03803 0.00660 3 29 1 0.07929 -0.08877 0.08914 0.05337 0.09123 1 30 1 -0.06611 0.08783 -0.12896 -0.24501 -0.28997 2 30 1 -0.19619 0.24443 -0.08100 0.03999 -0.05876 3 30 1 -0.02248 0.02345 0.01639 0.02093 0.00988 1 31 6 0.00881 -0.04832 0.00312 0.01480 -0.02580 2 31 6 -0.00632 0.03804 -0.03802 0.00181 -0.00864 3 31 6 -0.00054 0.01312 -0.01681 -0.01900 -0.03402 1 32 6 0.02378 0.02444 0.02801 -0.03362 -0.00481 2 32 6 0.00065 -0.00939 0.00706 0.00193 -0.01032 3 32 6 -0.00287 -0.06410 -0.06084 0.15740 -0.02589 1 33 6 -0.01007 0.01403 0.02662 0.00263 0.00502 2 33 6 0.00685 -0.01865 0.02619 -0.00035 0.01131 3 33 6 0.01841 0.02477 0.10222 -0.12172 0.09073 1 34 6 0.00735 0.00177 0.00802 0.00757 0.02912 2 34 6 0.00637 0.00775 0.01058 -0.01226 0.00501 3 34 6 -0.02176 0.05013 0.06036 -0.12145 0.10522 1 35 1 0.06298 -0.01476 -0.04883 0.16133 -0.13490 2 35 1 0.03061 0.02542 -0.02597 0.02481 0.01541 3 35 1 0.02426 -0.08901 -0.11539 0.29365 -0.10857 1 36 6 -0.01329 0.04443 -0.00710 -0.03410 0.00388 2 36 6 -0.01189 0.00871 0.00821 0.00216 -0.00289 3 36 6 -0.00647 -0.06486 -0.02070 0.15382 -0.05958 1 37 1 -0.03758 -0.04680 0.00797 0.25898 -0.06575 2 37 1 -0.03678 0.08004 -0.04730 -0.01424 -0.00831 3 37 1 0.03792 0.03636 0.12479 -0.23567 0.12773 1 38 6 -0.01304 -0.02816 -0.04598 0.01547 -0.00041 2 38 6 -0.00660 0.00130 -0.03892 0.00668 0.02063 3 38 6 0.00652 0.00954 -0.02232 -0.01744 -0.02587 1 39 1 0.04041 -0.07804 -0.02021 0.24397 -0.01770 2 39 1 -0.00949 -0.01809 -0.02459 0.09725 0.02289 3 39 1 -0.03540 0.08954 0.07857 -0.24617 0.12729 1 40 1 -0.05935 0.05960 -0.07346 0.14117 -0.15012 2 40 1 0.02754 0.00682 -0.06499 0.07982 -0.06935 3 40 1 -0.03226 -0.05653 -0.06783 0.28142 -0.16838 46 47 48 49 50 A A A A A Frequencies --- 1065.7891 1085.6829 1096.4733 1103.0543 1112.6678 Reduced masses --- 2.1949 2.3620 2.4072 2.6348 1.3162 Force constants --- 1.4690 1.6404 1.7051 1.8888 0.9601 IR Intensities --- 0.0873 0.3849 0.0286 3.0338 0.9758 Coord Atom Element: 1 1 6 0.01031 0.01877 -0.00326 -0.02599 -0.00470 2 1 6 -0.01945 -0.11478 0.00576 0.05448 -0.00202 3 1 6 -0.01901 0.03564 0.00254 -0.03778 0.06907 1 2 1 -0.10316 -0.16474 0.01935 -0.09575 0.31885 2 2 1 -0.03284 -0.18392 0.01090 -0.07448 0.19807 3 2 1 0.01513 0.09536 -0.00468 -0.00916 -0.03850 1 3 1 0.08156 0.11893 -0.03458 -0.06711 -0.26929 2 3 1 0.01977 -0.02974 -0.02656 -0.02006 -0.24842 3 3 1 0.03593 0.07838 -0.00068 -0.00337 0.00740 1 4 6 -0.01747 -0.09219 0.00641 0.08424 0.00279 2 4 6 0.02953 0.17745 -0.00047 -0.02875 0.01475 3 4 6 0.02910 0.03354 -0.00377 0.01615 -0.04178 1 5 1 -0.05783 -0.11842 -0.00986 -0.04837 -0.05702 2 5 1 0.01484 0.30143 0.00868 -0.20692 0.39749 3 5 1 0.03615 0.02957 -0.00219 0.05147 -0.05575 1 6 1 -0.02661 -0.13330 -0.00552 0.02794 -0.00613 2 6 1 0.07431 0.31784 0.03755 0.18947 0.01997 3 6 1 -0.02481 0.01960 -0.01308 -0.14134 0.03073 1 7 6 0.01720 0.17697 -0.02266 -0.10383 0.00621 2 7 6 -0.01559 -0.07175 -0.01724 -0.03941 -0.03685 3 7 6 -0.03731 -0.03770 -0.00475 -0.01588 0.03140 1 8 1 -0.01825 0.47125 -0.06644 -0.11658 -0.22458 2 8 1 -0.07486 -0.24489 0.02793 0.07554 0.20253 3 8 1 -0.03825 -0.05743 -0.00243 -0.00908 0.05007 1 9 1 0.03665 0.28326 -0.01860 0.02874 0.16813 2 9 1 -0.00510 -0.09910 -0.02892 -0.11102 -0.14556 3 9 1 0.02720 0.01574 -0.03507 -0.07301 -0.10109 1 10 6 0.02754 -0.12141 0.05320 0.03815 0.01147 2 10 6 -0.04715 0.03387 -0.04635 0.15441 0.01581 3 10 6 0.00035 -0.02502 -0.02570 0.08014 -0.02586 1 11 1 0.09686 -0.15651 0.14772 0.11131 0.13386 2 11 1 -0.10552 0.04679 -0.08656 0.12401 -0.01342 3 11 1 -0.04875 -0.03536 -0.00590 0.10697 0.05348 1 12 1 0.02236 -0.21038 0.14058 0.05591 -0.24462 2 12 1 0.00193 0.07080 -0.14983 0.07065 0.03575 3 12 1 -0.00457 -0.02745 -0.02444 0.08600 -0.01619 1 13 6 -0.06810 -0.00366 -0.15412 0.00632 0.00684 2 13 6 0.04446 -0.04484 0.05562 -0.13923 -0.01554 3 13 6 -0.01724 -0.02699 -0.02157 -0.05748 0.02073 1 14 1 0.01078 0.08243 -0.18977 0.10904 0.10141 2 14 1 0.02636 -0.09665 0.07805 -0.19951 -0.09021 3 14 1 0.03571 -0.03811 -0.02404 -0.07578 -0.03463 1 15 1 -0.23901 0.08855 -0.29066 0.17364 -0.10646 2 15 1 0.08811 -0.09280 0.16234 -0.14921 0.12280 3 15 1 -0.01274 -0.03009 -0.02580 -0.06329 0.01514 1 16 6 0.05829 0.01379 0.19034 -0.02941 -0.00580 2 16 6 0.03717 0.02970 0.09624 0.11389 0.01416 3 16 6 0.02384 -0.00627 -0.03628 0.01982 -0.01643 1 17 1 0.03085 -0.00577 0.22402 -0.02412 0.02135 2 17 1 0.04018 0.02768 0.09742 0.17488 0.02289 3 17 1 -0.01915 -0.03504 0.01657 -0.19564 -0.00562 1 18 1 -0.03487 0.08479 0.46963 0.11139 -0.16508 2 18 1 -0.04838 0.00393 0.26564 -0.15203 -0.05091 3 18 1 0.03472 -0.01083 -0.06219 0.02285 -0.00357 1 19 6 0.01560 -0.00423 -0.10020 0.05110 0.02155 2 19 6 -0.00147 -0.05523 -0.15359 -0.11617 -0.00854 3 19 6 0.04039 -0.01583 0.04208 -0.05334 0.01788 1 20 1 -0.10000 -0.06102 -0.14883 -0.18870 -0.09569 2 20 1 -0.11512 -0.07267 -0.28539 -0.15307 -0.10480 3 20 1 0.06010 0.00433 0.02311 0.04413 0.04010 1 21 1 0.09346 -0.02338 -0.12985 -0.02751 0.02214 2 21 1 0.20097 -0.07506 -0.20280 -0.19291 0.03604 3 21 1 0.00209 -0.06161 0.00623 -0.24489 -0.06278 1 22 6 -0.08758 -0.00800 0.04364 -0.08649 -0.01210 2 22 6 -0.13031 0.04434 0.06681 0.06468 0.01363 3 22 6 0.05149 0.02322 0.02018 0.08076 -0.02473 1 23 1 -0.15424 0.05470 0.01351 0.11599 -0.00609 2 23 1 -0.42144 0.11336 0.19865 0.17844 -0.08040 3 23 1 0.01647 -0.00464 0.08825 -0.04267 -0.05883 1 24 1 -0.07334 0.00257 0.05389 -0.05893 0.00639 2 24 1 -0.10407 0.01548 0.19428 -0.14560 -0.01867 3 24 1 0.06894 0.06494 -0.02869 0.26137 0.03248 1 25 6 0.04866 0.01259 -0.03247 0.07306 0.00768 2 25 6 0.19153 -0.01300 -0.03921 0.04893 0.01600 3 25 6 -0.04148 0.00123 0.01687 -0.01143 0.03502 1 26 1 -0.08474 -0.00150 0.03393 -0.05344 -0.07493 2 26 1 0.20711 -0.02250 -0.12199 0.07264 -0.07635 3 26 1 -0.02102 0.00539 0.01627 0.00880 0.05911 1 27 1 0.05864 0.01358 -0.04059 0.08498 0.01800 2 27 1 0.51501 -0.07863 0.02071 -0.18235 0.01385 3 27 1 -0.16843 0.00132 0.07335 -0.07723 -0.05409 1 28 6 0.02782 -0.00988 -0.00209 -0.00539 0.00660 2 28 6 -0.11657 -0.00325 0.02989 -0.06600 -0.00851 3 28 6 -0.01486 0.00830 0.01137 0.00684 -0.03407 1 29 1 -0.05533 -0.04960 0.05076 -0.20728 0.01797 2 29 1 -0.11438 0.00933 -0.00397 0.02332 0.03930 3 29 1 -0.08015 -0.00412 0.00808 -0.02669 0.03724 1 30 1 0.22504 -0.01468 0.00994 0.01021 -0.00251 2 30 1 -0.10886 0.03021 -0.00032 0.04688 -0.09161 3 30 1 -0.07053 0.00364 0.01434 -0.01778 -0.01584 1 31 6 0.02725 -0.00389 0.00667 -0.02202 -0.00971 2 31 6 0.03108 0.00789 -0.01483 0.03671 0.00216 3 31 6 0.00378 -0.00203 0.00565 -0.00740 0.02686 1 32 6 0.00395 0.01259 0.00369 0.00176 0.03933 2 32 6 -0.00693 -0.00062 0.00421 -0.00859 0.00882 3 32 6 -0.02210 -0.00261 -0.00525 0.00548 -0.01537 1 33 6 0.01035 0.01115 -0.00081 0.01318 -0.03432 2 33 6 -0.00671 0.00075 0.00373 -0.00827 -0.01174 3 33 6 0.01393 0.00598 -0.00099 -0.00073 -0.02020 1 34 6 -0.01211 0.00084 -0.00536 0.00205 -0.01999 2 34 6 -0.00564 -0.00891 0.00115 0.00759 0.00222 3 34 6 0.00132 -0.00047 -0.00741 0.00657 -0.04490 1 35 1 -0.06515 0.02709 0.02232 -0.00201 0.23356 2 35 1 0.01694 0.01367 -0.00647 0.03239 0.03598 3 35 1 -0.07029 0.00764 0.00620 0.00582 0.11404 1 36 6 -0.01317 0.00125 0.00021 0.00294 0.02419 2 36 6 -0.00235 -0.00500 0.00114 0.00979 0.00390 3 36 6 0.01207 0.01656 -0.00092 0.01291 -0.03630 1 37 1 -0.00099 0.04774 -0.01141 0.07521 -0.21262 2 37 1 0.05192 0.01302 -0.02104 0.04662 -0.02613 3 37 1 0.01320 -0.01145 0.00721 -0.03605 0.05894 1 38 6 -0.01221 -0.03692 -0.00338 -0.00789 -0.00836 2 38 6 0.00837 0.01837 -0.00587 -0.03554 -0.02122 3 38 6 -0.00847 -0.01169 0.00496 -0.01105 0.05246 1 39 1 -0.05259 0.00388 -0.01196 0.04286 -0.08576 2 39 1 -0.00051 0.04890 -0.01532 -0.01333 -0.04856 3 39 1 0.01742 -0.01345 -0.00237 -0.00746 -0.01139 1 40 1 -0.02259 0.04451 0.01286 0.04028 0.13216 2 40 1 -0.00671 0.04310 0.00179 -0.01191 0.02496 3 40 1 0.00739 0.05300 0.00745 0.03638 0.03363 51 52 53 54 55 A A A A A Frequencies --- 1124.2976 1157.3998 1189.9051 1208.0237 1211.0951 Reduced masses --- 1.5015 1.2898 1.3452 1.4300 1.2865 Force constants --- 1.1182 1.0180 1.1222 1.2295 1.1118 IR Intensities --- 1.1525 5.4404 0.0894 0.8899 0.8782 Coord Atom Element: 1 1 6 -0.00729 -0.00488 0.01341 -0.01410 -0.02681 2 1 6 -0.00411 0.00345 0.03635 -0.00350 -0.00677 3 1 6 0.04967 0.04553 -0.01644 -0.00643 -0.00083 1 2 1 0.12105 0.14533 -0.04774 -0.11288 -0.02551 2 2 1 -0.00970 0.04831 -0.07099 -0.12889 -0.01222 3 2 1 0.01260 -0.00108 0.00854 0.02971 -0.00194 1 3 1 -0.10694 -0.14023 -0.02463 0.03067 -0.09850 2 3 1 -0.05469 -0.10317 -0.02276 0.05193 -0.10022 3 3 1 -0.03039 -0.01188 0.00482 -0.01617 0.01767 1 4 6 -0.00699 0.00218 0.01939 0.00125 0.00635 2 4 6 0.00775 0.00619 -0.01562 0.00567 0.00800 3 4 6 -0.04253 -0.02697 -0.00432 -0.01782 0.00454 1 5 1 0.05457 -0.00590 0.05938 0.05894 -0.05244 2 5 1 0.07165 0.14967 -0.17599 -0.12738 0.07062 3 5 1 -0.05662 -0.03446 -0.00066 -0.01870 0.01108 1 6 1 -0.01686 -0.01124 -0.05885 -0.01224 0.00299 2 6 1 0.01014 0.03189 0.23677 0.03894 0.01902 3 6 1 0.05171 0.02307 -0.02324 0.00940 -0.01011 1 7 6 0.00171 0.00168 -0.02762 -0.01085 -0.00320 2 7 6 -0.00698 -0.01496 0.00120 -0.00164 -0.00708 3 7 6 0.04096 0.01752 0.02682 0.03257 -0.01661 1 8 1 0.05909 -0.09819 0.12394 0.13916 -0.06423 2 8 1 0.07468 0.09398 0.00988 0.01334 -0.00026 3 8 1 0.04073 0.02577 0.02179 0.02612 -0.01336 1 9 1 -0.01076 0.09741 0.16702 -0.04281 0.08186 2 9 1 -0.03098 -0.07501 -0.10036 -0.00762 -0.03756 3 9 1 -0.05835 -0.04664 -0.03711 -0.03550 0.00236 1 10 6 0.00106 0.00048 -0.02563 -0.00002 -0.00594 2 10 6 0.00453 0.00692 0.03842 0.01703 0.00419 3 10 6 -0.04525 -0.00551 -0.01459 -0.04256 0.02629 1 11 1 -0.02198 0.08746 0.17473 -0.00334 0.07390 2 11 1 0.06228 -0.02906 -0.04291 0.06546 -0.06308 3 11 1 0.05602 0.01669 0.04201 0.06005 -0.02722 1 12 1 0.00414 -0.10530 0.10187 0.03071 0.00312 2 12 1 -0.12944 0.03789 -0.10273 -0.13385 0.05953 3 12 1 -0.03480 -0.00344 -0.00898 -0.03151 0.02075 1 13 6 -0.01233 0.00159 -0.02204 -0.00232 -0.00771 2 13 6 -0.00737 -0.00299 -0.01036 -0.01515 0.00744 3 13 6 0.04998 -0.00617 0.01896 0.05980 -0.03809 1 14 1 -0.14697 0.10579 0.19411 -0.07256 0.11882 2 14 1 0.00931 -0.05445 -0.15834 -0.03767 -0.02660 3 14 1 -0.07750 0.00424 -0.05145 -0.07770 0.03952 1 15 1 0.18026 -0.08649 0.22927 0.17870 -0.05913 2 15 1 0.04458 0.03288 -0.06636 0.05434 -0.05887 3 15 1 0.03713 -0.00532 0.00991 0.04531 -0.03063 1 16 6 0.00295 0.00002 -0.01279 -0.01450 0.00864 2 16 6 0.00234 0.00630 0.00842 0.00482 -0.00090 3 16 6 -0.06162 0.01613 -0.03612 -0.07197 0.03998 1 17 1 0.02529 -0.03832 -0.29790 0.00076 -0.09351 2 17 1 -0.02769 0.00153 -0.14066 -0.02622 -0.02652 3 17 1 0.07802 -0.02580 0.05181 0.05933 -0.02517 1 18 1 0.18943 -0.10765 0.08691 -0.01705 0.04238 2 18 1 0.22597 -0.08595 0.12331 0.13466 -0.05485 3 18 1 -0.08233 0.02644 -0.04712 -0.07671 0.03978 1 19 6 -0.00678 0.00781 0.01872 0.02351 -0.01438 2 19 6 -0.01564 -0.00099 -0.02507 -0.00916 -0.00051 3 19 6 0.07234 -0.02710 0.03499 0.07137 -0.03774 1 20 1 0.06129 -0.05093 -0.07156 -0.10382 0.05175 2 20 1 0.28908 -0.14566 -0.00278 -0.04061 0.02028 3 20 1 0.13757 -0.04611 0.08310 0.11719 -0.05968 1 21 1 -0.04311 0.04380 0.16190 0.01833 0.03668 2 21 1 -0.05254 0.07327 0.34284 0.05157 0.07402 3 21 1 -0.00785 -0.01301 -0.03348 -0.06562 0.04414 1 22 6 -0.05115 0.01545 -0.00678 -0.00395 0.00760 2 22 6 -0.05250 0.01632 -0.01216 0.02294 -0.02333 3 22 6 -0.03073 0.02245 -0.02314 -0.06754 0.04114 1 23 1 0.09884 -0.05054 -0.03662 -0.02627 -0.01039 2 23 1 0.18742 -0.09796 -0.13059 -0.17595 0.05948 3 23 1 -0.07411 0.03908 -0.03609 -0.11171 0.08196 1 24 1 -0.02480 0.02058 0.09904 0.01974 0.01701 2 24 1 -0.13637 0.10610 0.31771 -0.02962 0.11604 3 24 1 0.07804 -0.02049 0.01100 0.01281 -0.01944 1 25 6 0.04827 -0.01785 -0.01329 -0.00342 -0.00994 2 25 6 0.04901 -0.02832 -0.05096 0.02104 -0.01248 3 25 6 0.01697 -0.02560 -0.01187 0.05397 -0.03910 1 26 1 -0.07673 0.05264 0.00846 -0.08114 0.08370 2 26 1 0.40168 -0.12158 -0.01723 -0.30262 0.20186 3 26 1 -0.00416 -0.02584 -0.02014 0.10417 -0.08105 1 27 1 0.06618 -0.02995 -0.02039 0.00650 -0.01694 2 27 1 -0.14578 0.10957 0.30941 0.01826 0.06151 3 27 1 -0.10166 0.05178 -0.01114 -0.03221 0.02299 1 28 6 0.00647 -0.01249 -0.03847 0.02760 0.02122 2 28 6 -0.04872 0.02369 0.04344 0.00099 0.01291 3 28 6 -0.05565 0.04443 0.00911 0.00353 0.00980 1 29 1 0.18716 -0.06337 0.20173 -0.17840 0.28305 2 29 1 -0.10445 -0.00264 -0.11355 0.14219 -0.16804 3 29 1 0.00001 -0.02601 -0.02083 0.04136 -0.03814 1 30 1 -0.35566 0.12280 -0.12481 0.36255 -0.13158 2 30 1 0.12516 0.00935 0.06922 -0.22987 0.13248 3 30 1 0.01180 0.00988 0.02741 -0.04377 0.03030 1 31 6 -0.00831 0.02432 0.07529 -0.06944 -0.05388 2 31 6 0.00471 -0.00430 -0.02001 0.00548 -0.02082 3 31 6 -0.04565 -0.00881 -0.00071 0.02068 -0.02577 1 32 6 -0.01986 -0.05752 0.02803 -0.00440 0.01045 2 32 6 -0.00677 -0.00927 0.01079 -0.00148 0.00768 3 32 6 0.03605 0.00292 -0.01126 0.01090 0.04618 1 33 6 0.01115 0.05854 0.00707 0.02088 0.00478 2 33 6 0.00429 0.01381 0.01030 -0.00183 0.00234 3 33 6 0.03060 0.01173 0.02547 -0.03985 -0.02598 1 34 6 0.03760 0.05126 -0.02938 -0.00247 -0.01699 2 34 6 0.00905 0.01504 -0.00478 0.00176 -0.00087 3 34 6 0.01363 0.00051 -0.01918 0.03302 0.03589 1 35 1 -0.08706 -0.36000 0.02026 0.14741 0.36500 2 35 1 -0.00643 -0.08700 -0.01246 0.03775 0.06831 3 35 1 -0.00540 -0.20321 -0.02226 0.11951 0.29439 1 36 6 -0.02822 -0.06648 -0.01500 -0.00468 -0.00130 2 36 6 -0.00405 -0.01289 0.00231 -0.00381 0.00057 3 36 6 0.00300 0.00855 0.02334 -0.02705 -0.03374 1 37 1 0.08857 0.36101 -0.11235 0.37436 0.26300 2 37 1 0.02401 0.06323 -0.04598 0.06462 0.02099 3 37 1 -0.00396 -0.12767 0.09212 -0.21428 -0.14867 1 38 6 0.00829 0.00408 -0.04270 0.02896 0.06112 2 38 6 -0.00397 -0.01036 -0.02839 0.01205 0.01511 3 38 6 -0.01358 -0.00755 -0.01001 -0.00412 0.00600 1 39 1 0.22367 0.37729 -0.04275 -0.21642 -0.33270 2 39 1 0.05425 0.06252 -0.02294 -0.04747 -0.07579 3 39 1 -0.07427 -0.15053 -0.01388 0.14058 0.19417 1 40 1 -0.18956 -0.36363 0.06389 -0.16788 -0.30033 2 40 1 -0.06745 -0.10876 0.00934 -0.04276 -0.10745 3 40 1 -0.10893 -0.19450 0.08036 -0.14287 -0.24804 56 57 58 59 60 A A A A A Frequencies --- 1221.0763 1224.0627 1237.3773 1241.6561 1269.0959 Reduced masses --- 2.1075 2.1782 1.3942 1.4627 1.2873 Force constants --- 1.8514 1.9229 1.2577 1.3287 1.2216 IR Intensities --- 1.1918 1.7943 0.2441 1.8956 0.3505 Coord Atom Element: 1 1 6 0.01268 0.08964 -0.03743 -0.00605 -0.00803 2 1 6 -0.01600 0.06240 0.03039 -0.00937 -0.03600 3 1 6 0.01252 -0.01675 -0.02208 -0.01685 0.05577 1 2 1 0.01240 0.18089 -0.18839 0.14804 -0.05169 2 2 1 0.00922 0.20283 -0.22043 0.29548 -0.21068 3 2 1 0.00999 -0.04974 0.03595 -0.08045 0.07874 1 3 1 0.10121 0.03600 -0.23714 -0.13369 0.28859 2 3 1 0.12636 -0.02583 -0.25055 -0.21900 0.44608 3 3 1 -0.04329 0.02253 0.05421 0.07724 -0.15002 1 4 6 -0.01218 0.00280 0.00826 0.00686 0.01254 2 4 6 0.00698 -0.04874 -0.00371 0.00031 0.02467 3 4 6 -0.01275 0.02155 -0.01448 0.07446 -0.07214 1 5 1 0.01004 0.07554 0.05328 -0.19581 0.04424 2 5 1 0.04999 -0.15666 -0.16303 0.22132 0.16106 3 5 1 -0.01929 0.01487 -0.01035 0.09474 -0.09008 1 6 1 0.04209 -0.10554 -0.09441 0.05162 0.09347 2 6 1 -0.17606 0.31051 0.30799 -0.10546 -0.24723 3 6 1 0.03313 -0.00405 -0.00246 -0.04901 -0.00133 1 7 6 0.01450 0.00420 -0.01999 0.00405 -0.00948 2 7 6 -0.00708 0.03743 0.01644 0.00282 -0.04516 3 7 6 0.00490 0.01317 0.03347 -0.09788 0.02367 1 8 1 -0.04845 0.03432 0.10057 -0.10264 -0.22799 2 8 1 0.03152 -0.01626 0.01704 -0.15759 0.17713 3 8 1 0.00782 0.01211 0.02864 -0.09711 0.04020 1 9 1 -0.17288 0.22863 0.31296 0.01413 0.00502 2 9 1 0.07042 -0.05342 -0.14561 0.05693 -0.08170 3 9 1 -0.00316 0.03428 -0.03008 0.09613 -0.08397 1 10 6 0.02568 -0.03486 -0.03621 -0.01457 0.01123 2 10 6 -0.00546 -0.03337 -0.01266 0.00275 0.03115 3 10 6 -0.01019 -0.00382 -0.02203 0.08744 0.01832 1 11 1 -0.13816 0.09486 0.22135 -0.05066 0.17217 2 11 1 0.09501 -0.12184 -0.14480 -0.06009 -0.05715 3 11 1 0.01797 -0.04713 -0.01249 -0.08887 0.01293 1 12 1 -0.08958 0.02976 0.02166 0.23004 -0.08826 2 12 1 0.01803 0.00520 -0.05043 0.09055 0.05918 3 12 1 -0.00664 -0.00935 -0.02123 0.06781 0.01890 1 13 6 0.01581 0.00012 -0.00753 -0.02016 -0.02833 2 13 6 -0.01961 0.04433 0.04352 0.00878 0.00571 3 13 6 0.01771 -0.01775 -0.00722 -0.05674 -0.04772 1 14 1 -0.15975 0.11394 0.20074 0.03923 0.27685 2 14 1 0.05904 0.01332 -0.05096 0.02120 -0.12364 3 14 1 -0.02053 0.05522 0.03693 0.04531 0.02898 1 15 1 -0.03458 -0.10798 -0.10627 0.19997 -0.06444 2 15 1 0.06673 -0.00691 0.02166 -0.24335 -0.06128 3 15 1 0.01445 -0.00921 -0.00226 -0.04722 -0.04097 1 16 6 -0.01230 0.02358 0.02707 -0.01045 0.01368 2 16 6 0.01529 -0.03715 -0.03765 -0.01268 -0.01209 3 16 6 -0.00891 0.02684 0.02134 0.00430 0.03506 1 17 1 0.14314 0.01304 -0.01649 -0.19789 -0.23255 2 17 1 0.08863 -0.04103 -0.06052 -0.10244 -0.11342 3 17 1 -0.03018 0.02747 0.03791 0.03366 0.01718 1 18 1 -0.07978 0.01126 -0.02064 0.35434 0.20440 2 18 1 -0.04047 -0.01584 -0.01635 0.16050 0.04268 3 18 1 -0.00272 0.02714 0.02425 -0.02556 0.02117 1 19 6 0.01888 -0.03292 -0.03330 -0.00780 -0.02782 2 19 6 -0.00718 0.03256 0.03344 -0.00991 -0.00113 3 19 6 -0.00515 -0.01029 -0.00665 0.03854 0.00197 1 20 1 -0.04258 0.11396 0.09812 0.07485 0.10016 2 20 1 -0.04580 0.11143 0.07685 0.24495 0.17490 3 20 1 0.01023 -0.05213 -0.05308 0.08153 0.00055 1 21 1 -0.02555 -0.08573 -0.07309 0.02353 0.02868 2 21 1 -0.08462 -0.13899 -0.10502 0.07108 0.09368 3 21 1 -0.04996 0.08085 0.07822 0.02301 0.06882 1 22 6 -0.02388 0.01690 0.02384 -0.01010 0.01594 2 22 6 0.01735 -0.00886 -0.00591 -0.00724 -0.02122 3 22 6 0.00102 -0.00575 -0.00943 -0.05423 -0.02082 1 23 1 0.04700 0.02109 0.00394 0.03448 0.00299 2 23 1 0.05652 0.10213 0.07526 0.02540 0.06622 3 23 1 -0.04524 0.02516 0.03106 -0.07951 0.01783 1 24 1 -0.02293 -0.04363 -0.03640 0.02995 0.03197 2 24 1 -0.06597 -0.16124 -0.14712 0.03424 0.06384 3 24 1 0.05262 -0.04558 -0.05587 0.00867 -0.03568 1 25 6 0.02212 0.00153 -0.00531 0.00368 -0.01232 2 25 6 -0.02875 0.02870 0.02443 0.00347 0.01251 3 25 6 -0.00343 0.01716 0.01959 0.04551 0.02693 1 26 1 -0.05114 -0.01276 -0.02176 -0.07223 -0.01698 2 26 1 -0.06502 0.03692 0.02161 -0.09550 0.05360 3 26 1 0.01568 0.01886 0.02420 0.06946 0.02317 1 27 1 0.02013 0.00752 -0.00295 0.01280 -0.00834 2 27 1 0.06323 -0.22872 -0.22050 0.01412 -0.11090 3 27 1 -0.02982 0.00363 0.02422 -0.04064 0.00918 1 28 6 -0.09256 0.00065 -0.00400 -0.00770 0.00881 2 28 6 -0.01259 -0.02698 -0.03262 -0.00398 -0.01439 3 28 6 -0.00699 -0.01551 -0.02035 -0.01812 -0.01825 1 29 1 -0.25834 -0.17153 -0.27841 -0.16431 -0.15327 2 29 1 0.09777 0.10741 0.16083 0.12678 0.11516 3 29 1 0.01593 0.03312 0.03423 0.04067 0.03450 1 30 1 -0.25833 0.02524 -0.02633 0.10057 0.05077 2 30 1 0.10871 -0.03752 -0.03251 -0.12413 -0.06940 3 30 1 0.01319 -0.01969 -0.01574 -0.02535 -0.01924 1 31 6 0.23979 -0.00583 0.05618 0.02980 0.00133 2 31 6 0.03134 0.01679 0.02331 0.01088 0.00991 3 31 6 0.02044 -0.00044 0.01081 0.03070 0.00475 1 32 6 0.06313 0.07719 -0.01827 -0.01224 0.01226 2 32 6 0.01728 0.01186 -0.00358 -0.00129 -0.00097 3 32 6 0.00892 -0.03296 0.01696 -0.01155 0.00024 1 33 6 0.05864 0.07723 -0.01866 0.01170 -0.00005 2 33 6 0.01705 0.01618 -0.00625 -0.00052 -0.00083 3 33 6 0.00108 0.04262 -0.02394 -0.02130 0.00645 1 34 6 -0.08451 -0.05163 0.00553 0.00689 -0.00622 2 34 6 -0.02387 -0.00479 0.00189 0.00227 -0.00470 3 34 6 -0.04247 -0.00574 -0.00843 -0.02714 0.01061 1 35 1 0.06025 0.34692 -0.19072 -0.05934 -0.03924 2 35 1 0.01087 0.06646 -0.02814 -0.02048 0.00320 3 35 1 -0.00622 0.14549 -0.10166 -0.04685 -0.03515 1 36 6 -0.08551 -0.05725 0.00786 -0.01560 -0.00457 2 36 6 -0.02016 -0.00751 0.00425 -0.00608 -0.00394 3 36 6 0.02744 -0.00903 0.01683 -0.01535 0.00991 1 37 1 -0.00392 0.42290 -0.17878 -0.01818 0.06531 2 37 1 0.00994 0.07955 -0.01657 0.00911 0.01759 3 37 1 0.04239 -0.11621 0.04951 -0.00970 -0.02460 1 38 6 -0.00551 -0.22061 0.11030 0.02418 -0.02084 2 38 6 0.01367 -0.08546 0.01333 0.00348 0.01932 3 38 6 0.00207 -0.01216 -0.00013 0.04423 -0.03445 1 39 1 -0.48209 0.07931 -0.16108 0.01218 -0.06221 2 39 1 -0.10556 0.00772 -0.05202 -0.01298 0.00839 3 39 1 0.14209 -0.07788 0.07952 -0.02862 0.03317 1 40 1 -0.41134 -0.00719 -0.07438 -0.12240 0.07888 2 40 1 -0.11967 -0.00804 -0.03178 -0.03648 0.03535 3 40 1 -0.19240 0.03581 -0.04594 -0.09096 0.07206 61 62 63 64 65 A A A A A Frequencies --- 1289.8551 1309.2164 1312.3749 1327.1507 1336.8959 Reduced masses --- 1.3131 1.2722 1.3235 1.2021 1.1364 Force constants --- 1.2872 1.2848 1.3430 1.2474 1.1967 IR Intensities --- 2.2679 0.0923 1.9558 0.2759 0.6101 Coord Atom Element: 1 1 6 0.00465 0.01369 -0.00859 0.00585 -0.00492 2 1 6 0.02078 0.02674 -0.02420 0.01558 -0.00809 3 1 6 -0.00072 -0.01839 -0.01364 0.02616 0.00394 1 2 1 -0.08618 -0.04786 0.06810 -0.03361 0.02364 2 2 1 -0.14439 -0.03765 0.17382 -0.15785 0.02957 3 2 1 0.03516 0.00262 -0.04727 0.04796 -0.00620 1 3 1 -0.03961 -0.10948 0.03663 0.00602 0.03138 2 3 1 -0.03084 -0.15728 0.00455 0.05842 0.04176 3 3 1 0.00111 0.04550 0.01576 -0.03348 -0.00984 1 4 6 -0.00975 -0.02510 0.00909 0.00731 0.01124 2 4 6 -0.01295 -0.02197 0.02310 -0.01454 0.00754 3 4 6 -0.02637 -0.00110 0.03346 -0.02574 0.00473 1 5 1 0.07782 0.06397 -0.05170 0.00143 -0.02510 2 5 1 -0.07305 -0.13912 -0.06505 0.20471 0.02931 3 5 1 -0.03693 -0.00475 0.05072 -0.04489 0.00873 1 6 1 -0.06932 -0.10239 0.06886 0.00339 0.04028 2 6 1 0.15630 0.19901 -0.14514 0.00193 -0.07265 3 6 1 0.02824 0.05595 -0.02708 -0.02629 -0.02364 1 7 6 0.01968 0.04594 -0.03505 0.00043 -0.02884 2 7 6 0.01247 0.00858 -0.01357 0.02236 -0.00012 3 7 6 0.02642 0.02427 0.00008 -0.02920 0.00331 1 8 1 -0.11903 -0.05161 0.31397 -0.27231 0.12522 2 8 1 0.08918 0.05612 -0.11611 0.03431 -0.04948 3 8 1 0.03502 0.03001 -0.01934 -0.01695 -0.00482 1 9 1 0.09038 -0.18632 -0.15973 0.36447 0.05965 2 9 1 -0.02959 0.10360 0.03730 -0.12138 -0.04558 3 9 1 -0.00495 0.01932 -0.01758 0.01646 -0.01911 1 10 6 0.01068 0.05191 -0.00446 -0.05503 -0.03263 2 10 6 -0.03867 -0.03222 0.04649 -0.03247 0.00344 3 10 6 0.01000 -0.00099 -0.05331 0.04528 -0.00502 1 11 1 -0.04020 -0.20130 0.12363 -0.04836 0.20280 2 11 1 -0.03228 0.10803 0.04094 -0.09645 -0.12173 3 11 1 -0.03494 0.00957 0.07725 -0.07771 -0.00414 1 12 1 -0.21803 -0.36939 0.11449 0.33212 0.04507 2 12 1 0.15679 0.21252 -0.20042 -0.04290 -0.02603 3 12 1 0.00596 -0.00076 -0.04117 0.03206 -0.00549 1 13 6 0.02889 0.02228 -0.01466 0.01308 0.01905 2 13 6 0.00510 -0.03423 -0.00279 0.02174 0.01365 3 13 6 -0.03885 -0.02406 0.03700 0.02773 0.00113 1 14 1 -0.09294 -0.19196 0.20785 -0.23807 -0.08683 2 14 1 0.11476 0.09835 -0.15063 0.14562 0.08297 3 14 1 0.05891 0.00632 -0.02925 0.01023 0.03048 1 15 1 -0.16287 -0.06897 -0.12683 0.24942 -0.01893 2 15 1 0.00012 0.00175 0.16983 -0.09640 0.01457 3 15 1 -0.02733 -0.02139 0.02914 0.02790 0.00415 1 16 6 -0.01440 -0.01732 0.01494 -0.02331 -0.00059 2 16 6 -0.00537 0.03795 0.00681 0.00588 -0.00210 3 16 6 0.04038 0.01124 0.02463 -0.02878 0.01091 1 17 1 0.08162 -0.10045 0.12123 0.29041 0.21290 2 17 1 0.05849 0.02578 0.07097 0.14708 0.09373 3 17 1 -0.03417 -0.06660 -0.03634 -0.04430 -0.00743 1 18 1 0.13972 0.08135 -0.24050 -0.19296 -0.07659 2 18 1 -0.02559 0.01599 -0.14887 -0.01912 -0.09960 3 18 1 0.03070 0.00141 0.04678 -0.01986 0.02245 1 19 6 0.00841 -0.00486 -0.02869 0.00098 0.04580 2 19 6 -0.01981 -0.04986 -0.02238 -0.01575 -0.04362 3 19 6 -0.01290 -0.00795 -0.04548 -0.01496 -0.00975 1 20 1 0.14107 -0.00780 0.09307 -0.06319 0.10921 2 20 1 0.36333 0.02841 0.08605 -0.17844 0.35530 3 20 1 0.04703 0.02214 -0.06733 -0.03854 0.08999 1 21 1 -0.05643 0.16041 0.08350 0.09310 -0.09711 2 21 1 -0.15663 0.32102 0.18912 0.19738 -0.31494 3 21 1 -0.02696 0.01767 0.05581 -0.01107 -0.12953 1 22 6 -0.08078 0.02706 -0.01897 0.00272 -0.02537 2 22 6 -0.00406 -0.04121 -0.06819 -0.03893 0.03395 3 22 6 -0.03473 0.00027 -0.00713 0.00965 0.00716 1 23 1 0.14475 -0.00741 0.14088 0.07001 -0.11041 2 23 1 0.26097 0.04674 0.49899 0.24187 -0.41234 3 23 1 -0.13525 0.05850 0.04205 0.04442 -0.06445 1 24 1 -0.01508 0.12381 0.04780 0.03022 0.12753 2 24 1 -0.04585 0.38449 0.13210 0.10106 0.45473 3 24 1 0.13719 -0.04425 0.01981 -0.01445 0.09087 1 25 6 0.05538 -0.04075 0.01400 -0.00247 -0.02551 2 25 6 -0.04827 -0.00039 -0.03328 -0.01847 -0.01662 3 25 6 0.02337 0.03235 0.04617 0.01914 0.00268 1 26 1 -0.08583 0.01042 -0.04691 -0.01359 0.00892 2 26 1 -0.20545 0.26585 0.13550 0.12414 0.28672 3 26 1 0.06319 -0.00551 0.03762 0.00664 -0.03830 1 27 1 0.06922 -0.04131 0.02685 0.00031 -0.03221 2 27 1 0.44284 -0.12413 0.18381 0.07117 -0.09843 3 27 1 -0.14913 0.05092 -0.07472 -0.00828 0.04565 1 28 6 -0.03385 0.03527 0.00635 0.01422 -0.00740 2 28 6 0.04919 -0.02374 0.00809 -0.00328 0.00463 3 28 6 0.01563 -0.03369 -0.02490 -0.01673 -0.01990 1 29 1 0.20200 -0.23476 -0.07464 -0.07589 -0.01226 2 29 1 -0.10521 0.19643 0.11074 0.08674 0.02135 3 29 1 -0.01490 0.05958 0.05002 0.03552 0.00187 1 30 1 0.18480 -0.00540 0.09118 0.00543 0.02146 2 30 1 -0.10783 -0.05772 -0.11127 -0.02503 -0.09043 3 30 1 -0.01285 -0.01540 -0.02327 -0.00802 -0.01158 1 31 6 -0.00748 -0.00854 -0.00845 -0.00622 0.00297 2 31 6 -0.01615 0.01092 0.00266 0.00330 -0.00046 3 31 6 0.01954 0.00788 0.03509 0.01047 0.02750 1 32 6 -0.00538 0.00134 -0.01405 0.01209 -0.00173 2 32 6 0.00142 -0.00105 -0.00240 0.00130 0.00035 3 32 6 -0.00447 -0.00034 -0.01834 0.00705 -0.00547 1 33 6 -0.00413 -0.00097 0.01190 -0.01197 0.00649 2 33 6 0.00118 -0.00187 -0.00053 -0.00116 0.00039 3 33 6 -0.00443 -0.00219 -0.01597 0.00885 -0.00577 1 34 6 0.00630 0.00447 0.01407 0.00195 0.01012 2 34 6 0.00313 0.00185 0.00353 0.00084 0.00267 3 34 6 0.00298 -0.00035 -0.01458 0.00640 -0.00983 1 35 1 -0.05261 -0.02459 0.00226 -0.08228 -0.03242 2 35 1 -0.02072 -0.00145 -0.01044 -0.01209 -0.01501 3 35 1 -0.03621 -0.01839 -0.00889 -0.05718 -0.02794 1 36 6 0.00041 0.00126 -0.00865 -0.00368 -0.01242 2 36 6 0.00150 0.00084 -0.00613 -0.00008 -0.00499 3 36 6 -0.00121 -0.00140 -0.01871 0.00199 -0.00973 1 37 1 0.06288 0.02703 0.01222 0.11639 0.04499 2 37 1 -0.00509 0.00768 0.00816 0.01458 0.00629 3 37 1 -0.03542 -0.01641 -0.01908 -0.05063 -0.02399 1 38 6 0.00631 0.00214 -0.00151 -0.00207 -0.00218 2 38 6 -0.00496 -0.01050 0.00677 -0.00398 0.00324 3 38 6 -0.01147 -0.00369 0.03789 -0.03898 0.00715 1 39 1 -0.03976 -0.02520 0.02464 -0.09676 -0.05234 2 39 1 -0.01600 -0.01058 0.00071 -0.01931 -0.01430 3 39 1 0.02808 0.01543 -0.02052 0.05452 0.02008 1 40 1 0.06266 0.02544 -0.01110 0.10330 0.03792 2 40 1 0.01612 0.00598 0.01049 0.02639 0.01749 3 40 1 0.04075 0.01431 -0.01990 0.07659 0.02593 66 67 68 69 70 A A A A A Frequencies --- 1344.6516 1346.4524 1356.0497 1370.6748 1373.0013 Reduced masses --- 1.1748 1.2386 1.9202 1.5183 1.4693 Force constants --- 1.2515 1.3230 2.0804 1.6807 1.6319 IR Intensities --- 0.2897 0.7164 3.1731 4.8977 0.3744 Coord Atom Element: 1 1 6 -0.01452 0.01155 0.04612 -0.01158 0.00254 2 1 6 -0.02196 0.01749 0.06419 -0.00931 -0.00799 3 1 6 -0.00715 0.00543 0.02112 0.00040 0.00142 1 2 1 -0.00220 0.03655 0.06676 -0.00580 0.03300 2 2 1 0.04480 0.00116 -0.13233 0.02705 0.05766 3 2 1 -0.01324 -0.00044 0.03068 -0.00516 -0.01147 1 3 1 0.08969 -0.05852 -0.20652 0.03716 -0.00205 2 3 1 0.10145 -0.07254 -0.25691 0.06220 -0.02084 3 3 1 -0.01663 0.01977 0.07344 -0.02352 0.00871 1 4 6 0.01392 0.00171 -0.01320 0.00714 0.00364 2 4 6 0.02013 -0.01738 -0.04448 -0.01033 0.03356 3 4 6 -0.00159 0.01320 0.01805 -0.00123 0.00661 1 5 1 -0.00648 -0.06547 -0.13385 0.00193 0.01730 2 5 1 -0.09090 0.10414 0.36222 -0.00820 -0.08221 3 5 1 0.01176 0.01974 0.01412 -0.00048 0.01084 1 6 1 0.03814 0.01823 0.03049 -0.02556 0.06860 2 6 1 -0.05321 -0.07066 -0.19177 0.09325 -0.15445 3 6 1 -0.00853 0.01312 0.04402 -0.00834 -0.03158 1 7 6 -0.03736 -0.02403 -0.01792 0.00501 -0.04559 2 7 6 -0.01353 -0.01000 -0.00020 0.00098 0.01099 3 7 6 0.03062 0.01332 -0.01459 0.00110 0.00803 1 8 1 0.18703 0.23565 0.23847 -0.02653 0.15393 2 8 1 -0.00976 -0.07984 -0.15627 0.01737 -0.05685 3 8 1 0.02463 0.00085 -0.03407 0.00410 -0.00511 1 9 1 -0.00434 -0.20169 -0.25642 -0.00865 0.16886 2 9 1 -0.05246 0.05393 0.10600 0.00897 -0.09224 3 9 1 -0.04197 -0.02122 -0.00115 0.00724 -0.02637 1 10 6 -0.00966 0.01583 0.00803 0.01559 -0.01211 2 10 6 -0.01643 0.00134 0.02346 -0.00508 -0.00158 3 10 6 0.01583 0.00437 -0.01836 0.00924 -0.01751 1 11 1 0.42153 0.28665 0.12915 -0.04571 0.04141 2 11 1 -0.26460 -0.14285 -0.02007 0.02110 -0.01390 3 11 1 -0.02391 0.00230 0.02476 -0.00572 0.01442 1 12 1 -0.30392 -0.29307 -0.04692 -0.06215 0.01647 2 12 1 0.20329 0.15391 -0.03216 0.04562 -0.02731 3 12 1 0.01392 0.00595 -0.01523 0.00964 -0.01771 1 13 6 0.00836 -0.01466 -0.01167 -0.02626 0.07156 2 13 6 0.04043 0.02145 0.00794 -0.00199 -0.01025 3 13 6 -0.02852 -0.02027 0.00012 -0.00064 -0.01526 1 14 1 -0.19861 -0.08784 0.10127 -0.02755 0.01383 2 14 1 0.19489 0.08296 -0.04659 -0.01626 0.03637 3 14 1 0.06291 0.02336 0.00861 -0.02932 0.01887 1 15 1 0.25264 0.22246 -0.01210 0.12177 -0.36115 2 15 1 -0.21175 -0.16915 0.02081 -0.08240 0.13802 3 15 1 -0.02217 -0.01987 -0.00119 -0.00415 -0.00773 1 16 6 -0.01687 0.01749 0.00257 0.06368 -0.11553 2 16 6 -0.00552 0.00136 -0.00628 0.00248 -0.02717 3 16 6 -0.01194 -0.01823 0.01040 -0.01935 0.02102 1 17 1 0.16526 -0.06494 0.05881 -0.27667 0.22003 2 17 1 0.08440 -0.03669 0.02048 -0.16753 0.12977 3 17 1 -0.04431 -0.00570 0.00102 0.05971 -0.02366 1 18 1 -0.03052 -0.06065 -0.01837 -0.12598 0.46411 2 18 1 0.04709 0.04325 -0.03328 -0.01568 0.15920 3 18 1 -0.01861 -0.01879 0.01363 -0.00716 -0.02180 1 19 6 -0.00148 -0.01368 0.00145 0.02270 0.01396 2 19 6 -0.01016 0.02317 -0.01356 0.07675 -0.01474 3 19 6 0.00255 0.00734 -0.00359 0.01077 0.01089 1 20 1 -0.00452 -0.05525 0.06569 -0.08611 -0.05961 2 20 1 -0.04724 -0.19666 0.14993 -0.14710 -0.07376 3 20 1 -0.01184 -0.04537 0.01709 -0.00946 0.02724 1 21 1 0.03613 -0.00551 -0.01520 -0.18694 0.11079 2 21 1 0.09078 0.03703 -0.04655 -0.39194 0.22105 3 21 1 -0.02456 0.01602 -0.01471 -0.01261 -0.01578 1 22 6 -0.00296 0.01652 -0.01466 -0.03114 0.01387 2 22 6 -0.01515 0.00006 0.00497 -0.00487 0.01156 3 22 6 -0.00835 0.01363 -0.01593 0.00294 -0.00110 1 23 1 0.02176 -0.00734 0.00672 0.04656 -0.02181 2 23 1 0.10337 0.06280 -0.01606 0.02554 -0.05902 3 23 1 0.00857 0.05478 -0.04300 -0.05870 0.00803 1 24 1 0.00611 -0.05039 0.01366 -0.01282 -0.02506 2 24 1 0.00049 -0.18555 0.04918 0.04818 -0.09386 3 24 1 0.00158 -0.02066 0.02011 0.00761 -0.02597 1 25 6 -0.00982 0.02802 -0.02284 -0.02179 -0.01482 2 25 6 0.00881 0.00265 -0.00490 -0.06971 0.01823 3 25 6 -0.00172 0.00023 -0.00884 0.00201 -0.02138 1 26 1 0.01536 -0.02608 0.02040 0.01565 0.04309 2 26 1 -0.18700 0.17078 -0.26138 0.08902 -0.18519 3 26 1 0.01556 -0.00833 0.01246 -0.02037 -0.01031 1 27 1 -0.01055 0.03266 -0.02976 -0.02957 -0.01926 2 27 1 0.09896 -0.15896 0.22541 0.44685 0.03412 3 27 1 -0.00437 -0.00936 0.01118 -0.01986 0.01487 1 28 6 0.03607 -0.05952 0.06600 0.10102 0.04701 2 28 6 -0.01992 0.02861 -0.03243 -0.03618 -0.03073 3 28 6 0.01735 -0.02023 0.02085 -0.01990 -0.00243 1 29 1 -0.13161 0.23468 -0.20889 -0.20737 0.01004 2 29 1 0.07687 -0.14716 0.14072 0.23725 0.02050 3 29 1 0.01892 -0.03349 0.04593 0.11041 0.03564 1 30 1 -0.05470 0.06994 -0.13707 -0.33208 -0.30148 2 30 1 0.11632 -0.14610 0.22432 0.26701 0.24768 3 30 1 0.01773 -0.02416 0.03299 0.04988 0.04538 1 31 6 -0.00499 0.01018 -0.00739 -0.03576 -0.01734 2 31 6 0.00405 -0.00561 0.00499 0.01009 0.00577 3 31 6 -0.04848 0.07908 -0.09625 0.06055 0.06616 1 32 6 -0.01559 0.00921 0.07579 -0.03919 -0.02279 2 32 6 -0.00468 0.00433 0.01068 -0.00778 -0.00395 3 32 6 -0.00861 -0.00010 0.06233 -0.02332 -0.01354 1 33 6 0.01326 -0.00235 -0.08717 0.02702 0.02167 2 33 6 0.00082 0.00072 -0.00872 0.00068 0.00099 3 33 6 -0.00342 -0.00284 0.06022 -0.01023 -0.00295 1 34 6 -0.01558 0.02881 -0.06009 0.05767 0.05169 2 34 6 -0.00421 0.00838 -0.01530 0.01524 0.01354 3 34 6 0.01059 -0.02306 0.04867 -0.01787 -0.02230 1 35 1 0.17736 -0.20503 -0.13663 -0.01687 -0.08408 2 35 1 0.04289 -0.05716 0.01378 -0.01324 -0.02464 3 35 1 0.12400 -0.14845 -0.07958 -0.00831 -0.05533 1 36 6 0.01663 -0.03480 0.05140 -0.03671 -0.04453 2 36 6 0.00453 -0.01043 0.02377 -0.01509 -0.01648 3 36 6 0.00975 -0.02204 0.04625 -0.03676 -0.03589 1 37 1 -0.19417 0.22707 0.20823 0.07602 0.12947 2 37 1 -0.02373 0.03439 0.00494 0.03169 0.03893 3 37 1 0.09406 -0.11147 -0.07184 -0.03502 -0.05490 1 38 6 -0.00265 -0.00138 0.00191 -0.00138 -0.00574 2 38 6 0.01011 -0.00536 -0.02473 0.00359 -0.00010 3 38 6 0.03676 -0.02479 -0.14922 0.03060 0.01238 1 39 1 0.20371 -0.24763 -0.06796 -0.09438 -0.15743 2 39 1 0.05239 -0.06764 0.00791 -0.03375 -0.04730 3 39 1 -0.09666 0.11198 0.05009 0.05872 0.08079 1 40 1 -0.15805 0.19776 0.11177 0.12808 0.16611 2 40 1 -0.04721 0.06278 -0.00616 0.05661 0.06669 3 40 1 -0.11049 0.13948 0.08440 0.07994 0.11266 71 72 73 74 75 A A A A A Frequencies --- 1379.4307 1382.2573 1383.4910 1388.7311 1395.0433 Reduced masses --- 1.5540 1.3632 1.5035 1.3741 1.4806 Force constants --- 1.7422 1.5346 1.6956 1.5614 1.6977 IR Intensities --- 0.1198 2.4323 0.8009 8.3278 0.0575 Coord Atom Element: 1 1 6 -0.05350 -0.08008 -0.03034 0.02929 0.00198 2 1 6 -0.05153 -0.09075 0.00331 -0.00742 -0.00012 3 1 6 0.01927 0.01281 0.01626 -0.00993 -0.00132 1 2 1 0.18167 0.23720 -0.00985 0.03140 0.00584 2 2 1 0.24569 0.52325 -0.09451 0.09030 -0.02322 3 2 1 -0.06890 -0.12891 0.01732 -0.01602 0.00130 1 3 1 0.10316 0.06380 0.11995 -0.09358 0.02002 2 3 1 0.19232 0.18532 0.22535 -0.19947 0.00464 3 3 1 -0.07535 -0.13522 -0.06091 0.06310 0.01582 1 4 6 0.05254 0.02057 0.04941 -0.03285 0.00859 2 4 6 -0.00625 0.00358 -0.10097 0.12041 0.01144 3 4 6 0.00734 0.00690 -0.00194 0.00111 -0.00356 1 5 1 -0.10153 0.02857 -0.15343 0.13474 -0.02184 2 5 1 0.05642 -0.28180 0.41212 -0.39141 -0.00942 3 5 1 0.03017 0.02756 -0.00319 0.00725 0.00474 1 6 1 0.03698 -0.10650 -0.07109 0.14343 0.04101 2 6 1 0.05957 0.39966 0.28293 -0.42380 -0.09145 3 6 1 -0.04530 0.00202 -0.02659 -0.01226 0.00075 1 7 6 -0.09629 0.05276 -0.04481 -0.02798 -0.05765 2 7 6 0.04924 -0.01873 0.05002 -0.01124 0.03422 3 7 6 0.00347 0.00766 -0.00927 0.00616 0.00354 1 8 1 0.30913 -0.14590 0.20114 -0.06486 0.12880 2 8 1 -0.14267 0.14910 -0.14990 0.04231 -0.07173 3 8 1 -0.02159 0.02975 -0.02870 0.00879 -0.00964 1 9 1 0.38483 -0.10422 0.09230 0.27233 0.24467 2 9 1 -0.16086 0.06812 0.00069 -0.16144 -0.09972 3 9 1 -0.00615 0.05939 0.01995 -0.05306 -0.01553 1 10 6 0.01592 -0.00881 0.02823 0.01142 0.09197 2 10 6 -0.02943 0.00155 -0.02305 -0.01656 -0.04912 3 10 6 -0.00751 0.00210 -0.00784 0.01660 -0.00051 1 11 1 -0.10807 0.03077 -0.15228 -0.09030 -0.32922 2 11 1 0.04398 -0.02776 0.08089 0.02955 0.17170 3 11 1 0.00550 -0.01225 0.00768 -0.00034 -0.00971 1 12 1 -0.08140 -0.00065 -0.05221 -0.00760 -0.22483 2 12 1 0.06436 -0.00655 0.02940 0.05976 0.11106 3 12 1 -0.00808 0.00225 -0.00879 0.01789 0.00079 1 13 6 0.06798 -0.02989 -0.00889 -0.00649 -0.08711 2 13 6 -0.04869 0.02593 -0.01704 -0.02547 0.04643 3 13 6 -0.00815 0.00322 0.01226 0.00431 0.00177 1 14 1 -0.27439 0.10283 -0.09256 -0.19555 0.30902 2 14 1 0.12079 -0.03599 0.02429 0.06812 -0.15120 3 14 1 -0.03234 0.02067 0.00267 -0.00937 0.03264 1 15 1 -0.26362 0.13649 0.03586 0.09161 0.24745 2 15 1 0.09404 -0.05224 0.04730 -0.01381 -0.08679 3 15 1 -0.00872 0.00450 0.00753 0.00058 0.00089 1 16 6 0.00974 -0.00532 0.05236 0.07850 -0.01803 2 16 6 0.02410 -0.01022 0.03737 0.04785 -0.02329 3 16 6 -0.00270 0.00108 0.00776 -0.00296 0.00260 1 17 1 -0.33284 0.17529 -0.10264 -0.25308 0.27627 2 17 1 -0.12668 0.07221 -0.01422 -0.08841 0.10970 3 17 1 0.00975 -0.01350 -0.03826 -0.02087 -0.01840 1 18 1 0.10413 -0.06086 -0.25118 -0.29822 -0.00419 2 18 1 0.04610 -0.02192 -0.12778 -0.13435 0.01406 3 18 1 -0.01168 0.00553 0.03214 0.02668 0.00186 1 19 6 0.00920 -0.00849 -0.03879 -0.03508 -0.01965 2 19 6 0.04068 -0.02826 -0.06636 -0.04164 -0.04737 3 19 6 0.01059 -0.00529 -0.01344 -0.00884 -0.00125 1 20 1 -0.11059 0.06510 0.15001 0.10669 0.07558 2 20 1 -0.15972 0.09903 0.30423 0.22845 0.10319 3 20 1 0.00722 -0.00142 0.01562 0.01108 0.00076 1 21 1 -0.03773 0.03356 0.08285 0.03133 0.06571 2 21 1 -0.07395 0.07014 0.17822 0.07623 0.14735 3 21 1 0.03408 -0.01273 0.05953 0.06663 -0.00357 1 22 6 -0.00167 0.00296 0.00925 0.00565 0.02297 2 22 6 -0.01332 0.01143 0.00559 0.00758 0.08198 3 22 6 0.00354 -0.00317 -0.01425 -0.01047 0.01414 1 23 1 0.03278 -0.01401 -0.01157 -0.00163 -0.04030 2 23 1 0.05758 -0.03432 -0.02823 -0.02082 -0.20732 3 23 1 -0.00263 -0.00375 -0.00835 -0.01548 -0.02668 1 24 1 -0.00492 -0.00620 0.00633 -0.00535 -0.11133 2 24 1 0.01151 -0.03245 -0.01013 -0.02737 -0.32045 3 24 1 -0.01842 0.00377 -0.01452 -0.01633 -0.04090 1 25 6 0.00659 -0.00430 -0.00673 -0.00372 0.00176 2 25 6 -0.03060 0.01316 0.06583 0.03500 -0.07736 3 25 6 0.01520 -0.00983 -0.01594 -0.00828 0.00381 1 26 1 -0.03741 0.01192 0.04767 0.02434 -0.01979 2 26 1 0.18961 -0.12486 -0.36365 -0.21399 0.33021 3 26 1 0.00182 0.00170 0.01702 0.01145 -0.03662 1 27 1 0.00640 -0.00629 -0.00335 -0.00206 -0.00322 2 27 1 0.05443 -0.00088 -0.15643 -0.07028 0.19424 3 27 1 0.00240 0.00981 -0.00388 -0.00374 -0.00055 1 28 6 -0.01554 0.01238 0.00640 0.00580 0.01349 2 28 6 0.01591 -0.01025 -0.01907 -0.01173 0.01042 3 28 6 -0.00695 0.00184 0.01618 0.00678 -0.01116 1 29 1 -0.05049 0.01782 0.08021 0.04515 -0.08932 2 29 1 0.03817 -0.00815 -0.07973 -0.03829 0.07890 3 29 1 -0.00152 0.00904 -0.01109 0.00052 0.00466 1 30 1 0.15134 -0.09333 -0.13988 -0.09099 0.01299 2 30 1 -0.13284 0.09352 0.15047 0.09717 -0.06621 3 30 1 -0.02598 0.01357 0.02535 0.01424 0.00148 1 31 6 0.00962 -0.00146 -0.00150 -0.00098 -0.00687 2 31 6 -0.00170 0.00059 0.00079 0.00102 0.00157 3 31 6 -0.04406 0.00232 0.02942 0.01069 -0.00337 1 32 6 0.04569 0.03726 -0.03889 0.01678 0.00333 2 32 6 0.00717 0.00629 -0.00634 0.00284 0.00023 3 32 6 0.03003 0.03347 -0.01507 0.00680 -0.00282 1 33 6 -0.05422 -0.05593 0.03817 -0.01197 -0.00498 2 33 6 -0.00654 -0.00867 0.00423 -0.00188 -0.00078 3 33 6 0.01396 0.01254 -0.01291 0.01053 -0.00037 1 34 6 -0.04694 -0.00895 0.04176 -0.00194 -0.00711 2 34 6 -0.01459 -0.00557 0.01079 -0.00093 -0.00169 3 34 6 0.01513 -0.00481 -0.01391 -0.00317 0.00342 1 35 1 -0.06587 -0.19355 0.02043 -0.06715 0.02379 2 35 1 0.00138 -0.02517 -0.00182 -0.01011 0.00229 3 35 1 -0.04700 -0.12433 0.02695 -0.05066 0.01002 1 36 6 0.04634 0.02628 -0.03505 -0.00444 0.00828 2 36 6 0.01496 0.00705 -0.01239 -0.00145 0.00219 3 36 6 0.02798 0.00812 -0.01592 -0.00745 0.00004 1 37 1 0.04238 0.15401 -0.05307 0.09782 -0.00322 2 37 1 -0.01269 0.01352 0.01047 0.01470 -0.00077 3 37 1 -0.03034 -0.08580 0.02908 -0.04076 -0.00242 1 38 6 0.01730 0.03007 0.00362 -0.00757 -0.00316 2 38 6 0.01157 0.01671 0.00776 -0.00658 -0.00071 3 38 6 -0.04511 -0.04911 0.02820 -0.01643 0.00576 1 39 1 0.01993 -0.14594 -0.05725 -0.05281 0.03813 2 39 1 0.02563 -0.01766 -0.02643 -0.00790 0.01107 3 39 1 -0.02369 0.05519 0.03800 0.01966 -0.01919 1 40 1 -0.05594 0.06961 0.02521 0.07258 -0.02048 2 40 1 -0.02784 0.02197 0.01546 0.02552 -0.00761 3 40 1 -0.04473 0.03683 0.02915 0.04527 -0.02030 76 77 78 79 80 A A A A A Frequencies --- 1404.3173 1464.0594 1490.8889 1495.2664 1497.5390 Reduced masses --- 1.4520 2.5014 1.0764 1.0946 1.0833 Force constants --- 1.6872 3.1590 1.4097 1.4420 1.4314 IR Intensities --- 5.0591 4.9311 1.2822 2.8208 4.5168 Coord Atom Element: 1 1 6 0.00066 0.00365 -0.01744 0.03716 -0.01520 2 1 6 -0.00346 0.01978 0.00209 -0.00685 0.01485 3 1 6 0.00084 -0.04624 -0.00725 0.01505 -0.01369 1 2 1 0.02730 -0.14319 0.11870 -0.27954 0.17513 2 2 1 0.02124 -0.28219 -0.06664 0.14559 -0.15561 3 2 1 -0.00754 0.02571 -0.03679 0.08613 -0.05120 1 3 1 -0.00389 0.15783 0.07450 -0.15732 0.11509 2 3 1 -0.01833 0.07329 0.00084 0.01490 -0.02347 3 3 1 0.01154 0.10777 0.11993 -0.27549 0.20580 1 4 6 0.00313 0.00178 0.00314 -0.01421 0.03622 2 4 6 0.01662 -0.01532 0.00464 -0.01299 0.01364 3 4 6 -0.00119 -0.00580 -0.00333 0.01584 -0.05246 1 5 1 -0.00732 -0.00013 -0.04153 0.17285 -0.51991 2 5 1 -0.04521 0.05361 -0.03083 0.10416 -0.16697 3 5 1 0.00641 -0.01144 0.00766 -0.03200 0.07845 1 6 1 0.03264 -0.00999 -0.00966 0.01709 -0.03651 2 6 1 -0.07773 0.02078 0.02580 -0.02352 -0.02556 3 6 1 0.00488 -0.00617 0.05000 -0.19409 0.56983 1 7 6 -0.03827 0.00218 0.01959 -0.02433 -0.00337 2 7 6 0.02365 0.00407 0.01703 -0.03156 -0.01987 3 7 6 0.00347 0.00205 0.02148 -0.02936 -0.02242 1 8 1 0.08035 -0.01740 -0.13866 0.18327 0.06857 2 8 1 -0.04711 -0.01768 -0.26952 0.34960 0.24590 3 8 1 -0.00548 0.00021 0.00680 -0.00926 -0.00734 1 9 1 0.17772 -0.01330 -0.07226 0.05084 0.05421 2 9 1 -0.07303 0.00364 -0.05120 0.07765 0.05268 3 9 1 -0.01390 -0.01799 -0.29627 0.38493 0.25324 1 10 6 0.06896 0.00149 -0.02272 0.00588 0.00068 2 10 6 -0.03821 0.00563 -0.03699 -0.00681 0.00685 3 10 6 -0.00171 0.00455 -0.03296 -0.00531 0.00734 1 11 1 -0.26910 -0.00473 0.10306 0.00323 -0.02343 2 11 1 0.15086 -0.02287 0.15428 0.02528 -0.03411 3 11 1 0.01563 -0.06094 0.48904 0.05621 -0.10150 1 12 1 -0.16082 -0.02586 0.23533 0.01602 -0.01984 2 12 1 0.10566 -0.05510 0.42164 0.04960 -0.09745 3 12 1 -0.00293 0.00800 -0.05945 -0.00657 0.01011 1 13 6 -0.06636 0.00049 0.00591 0.01370 0.01082 2 13 6 0.03989 -0.00125 0.02793 0.03451 0.01573 3 13 6 0.00118 -0.00098 0.01978 0.02558 0.01388 1 14 1 0.26441 0.00043 -0.02737 -0.05213 -0.03546 2 14 1 -0.14617 0.00801 -0.10733 -0.12033 -0.05088 3 14 1 -0.01221 0.01771 -0.29368 -0.35946 -0.16981 1 15 1 0.15617 0.00856 -0.13746 -0.17612 -0.09033 2 15 1 -0.10467 0.01483 -0.27204 -0.32868 -0.14872 3 15 1 0.00099 -0.00184 0.03711 0.04700 0.02397 1 16 6 -0.02119 -0.00075 0.00586 0.00809 0.00372 2 16 6 -0.03809 0.00016 -0.00559 -0.00848 -0.00411 3 16 6 0.00101 -0.00007 0.00547 0.01070 0.00524 1 17 1 0.17961 0.00283 0.01256 -0.00321 -0.00326 2 17 1 0.04710 0.00050 0.02527 0.03967 0.02060 3 17 1 0.00217 0.00306 -0.07362 -0.14446 -0.07625 1 18 1 0.06172 0.00091 -0.03843 -0.07024 -0.03858 2 18 1 0.07494 -0.00362 0.06662 0.12748 0.06592 3 18 1 -0.01198 0.00014 0.00211 0.00429 0.00220 1 19 6 0.05015 0.00094 0.00496 0.00623 0.00258 2 19 6 0.06275 -0.00034 -0.00634 -0.00869 -0.00478 3 19 6 -0.00463 -0.00048 -0.01449 -0.01574 -0.00697 1 20 1 -0.09017 -0.00185 -0.10678 -0.11956 -0.05328 2 20 1 -0.17637 0.00288 0.05639 0.06570 0.03121 3 20 1 -0.01696 0.00169 0.06496 0.07408 0.03372 1 21 1 -0.10259 0.00082 0.02783 0.03237 0.01589 2 21 1 -0.26158 -0.00209 -0.01897 -0.02032 -0.00631 3 21 1 -0.07444 0.00162 0.13193 0.14554 0.06559 1 22 6 -0.03563 -0.00038 0.00247 -0.00013 -0.00069 2 22 6 -0.09574 -0.00246 0.00557 0.00376 0.00141 3 22 6 -0.00316 0.00091 -0.00688 0.00137 0.00408 1 23 1 0.05580 -0.00236 -0.04781 0.01186 0.03060 2 23 1 0.20102 -0.00765 -0.00243 -0.01433 -0.01178 3 23 1 0.01828 0.00033 0.03382 -0.01460 -0.02707 1 24 1 0.15403 0.00455 0.01486 -0.00949 -0.01613 2 24 1 0.49585 0.01458 -0.03729 -0.00526 0.00647 3 24 1 0.06012 -0.00013 0.04945 -0.01480 -0.03534 1 25 6 -0.00394 -0.00237 0.00041 -0.00217 -0.00100 2 25 6 0.07884 0.01239 -0.00298 0.00046 0.00080 3 25 6 -0.00295 -0.00739 -0.00085 0.00237 0.00139 1 26 1 0.02025 0.01093 0.00171 0.03169 0.01248 2 26 1 -0.28309 -0.04773 0.00790 -0.00212 -0.00191 3 26 1 0.03253 -0.00433 -0.00221 -0.00468 -0.00134 1 27 1 0.00060 -0.00314 0.00056 0.00323 0.00121 2 27 1 -0.22973 -0.02130 0.00958 -0.00308 -0.00512 3 27 1 0.00935 0.00139 -0.00337 -0.03170 -0.01228 1 28 6 -0.02173 0.00930 0.00060 0.00332 -0.00087 2 28 6 -0.00630 -0.01975 -0.00016 0.00244 0.00049 3 28 6 0.00941 -0.04248 -0.00077 -0.00006 0.00077 1 29 1 0.10454 0.17198 0.00012 -0.00455 -0.00441 2 29 1 -0.09078 0.00184 0.00216 -0.01464 -0.00379 3 29 1 -0.00986 0.10358 0.00202 -0.02595 -0.00712 1 30 1 0.02192 -0.22157 -0.00491 -0.02667 -0.00355 2 30 1 0.03296 0.18864 0.00314 -0.02139 -0.00698 3 30 1 -0.00824 -0.00859 0.00023 0.01177 0.00260 1 31 6 0.00759 -0.01497 0.00050 -0.00434 0.00393 2 31 6 -0.00282 0.00384 0.00025 0.00016 0.00064 3 31 6 -0.00018 0.16207 0.00232 0.00708 0.00098 1 32 6 0.00402 0.13369 0.00227 0.00699 -0.00489 2 32 6 0.00071 0.02520 0.00015 0.00096 -0.00082 3 32 6 0.00520 -0.03095 -0.00014 -0.00010 -0.00462 1 33 6 -0.00073 -0.12808 -0.00405 -0.00349 0.00419 2 33 6 0.00010 -0.02853 -0.00074 -0.00125 0.00097 3 33 6 0.00232 -0.04467 -0.00049 -0.00469 0.00366 1 34 6 0.00034 -0.12952 -0.00226 -0.00378 -0.00133 2 34 6 -0.00065 -0.03251 -0.00101 -0.00070 -0.00009 3 34 6 -0.00214 -0.04241 -0.00085 -0.00229 0.00345 1 35 1 -0.03110 -0.21459 -0.00275 -0.01341 0.01787 2 35 1 -0.00150 -0.05163 0.00081 -0.00265 0.00316 3 35 1 -0.01714 -0.29087 -0.00385 -0.01461 0.01081 1 36 6 -0.00372 0.13346 0.00282 0.00917 -0.00946 2 36 6 -0.00066 0.02820 0.00017 0.00353 -0.00396 3 36 6 0.00024 -0.02942 -0.00104 0.00225 -0.00473 1 37 1 0.01323 0.28795 0.00771 -0.00126 0.01102 2 37 1 -0.00067 0.03717 0.00043 -0.00148 0.00295 3 37 1 -0.00326 -0.25903 -0.00623 -0.00699 0.00139 1 38 6 0.00048 -0.01638 0.00073 -0.00440 0.00039 2 38 6 -0.00063 0.01041 0.00271 -0.00487 0.00259 3 38 6 -0.00807 0.16066 0.00214 0.00718 -0.00222 1 39 1 -0.03062 0.29155 -0.00011 0.01108 0.00911 2 39 1 -0.00697 0.05697 0.00227 0.00359 -0.00121 3 39 1 0.01279 -0.26272 -0.00260 -0.00976 -0.00146 1 40 1 0.01505 -0.21516 -0.00235 -0.02138 0.02738 2 40 1 0.00481 -0.07827 -0.00101 -0.01204 0.02126 3 40 1 0.01331 -0.29211 -0.00442 -0.02126 0.02243 81 82 83 84 85 A A A A A Frequencies --- 1502.3443 1504.7076 1506.4274 1508.6741 1512.0937 Reduced masses --- 1.0899 1.1010 1.0872 1.0897 1.0778 Force constants --- 1.4494 1.4687 1.4537 1.4613 1.4519 IR Intensities --- 3.7105 0.1356 1.9504 2.8287 3.3218 Coord Atom Element: 1 1 6 0.00673 -0.05597 -0.03310 -0.00438 -0.00192 2 1 6 -0.00157 0.01151 0.01003 -0.00002 0.00046 3 1 6 0.00441 -0.01910 -0.01316 0.00037 0.00026 1 2 1 -0.05023 0.39213 0.24362 0.02821 0.02019 2 2 1 0.03283 -0.21247 -0.15265 -0.00431 -0.00369 3 2 1 0.01643 -0.12081 -0.07432 -0.00828 -0.00557 1 3 1 -0.03761 0.21014 0.13907 0.00629 0.00486 2 3 1 -0.00271 -0.02708 -0.01648 -0.00443 -0.00352 3 3 1 -0.05560 0.39432 0.25597 0.02013 0.01440 1 4 6 0.00235 -0.02672 -0.01589 -0.00223 -0.00035 2 4 6 -0.00008 -0.00196 -0.00234 -0.00034 0.00046 3 4 6 -0.00355 0.03003 0.01463 0.00237 0.00045 1 5 1 -0.03498 0.31099 0.16390 0.02545 0.00257 2 5 1 -0.00210 0.05827 0.03897 0.00355 0.00013 3 5 1 0.00445 -0.04513 -0.02606 -0.00351 -0.00016 1 6 1 -0.00060 0.01015 0.00394 0.00023 0.00050 2 6 1 -0.00747 0.02430 0.00611 0.00371 -0.00139 3 6 1 0.03683 -0.33000 -0.17280 -0.02647 -0.00305 1 7 6 -0.00360 0.00040 -0.01008 -0.00036 -0.00008 2 7 6 -0.00462 -0.00625 -0.01856 -0.00087 0.00001 3 7 6 -0.00561 -0.00096 -0.01466 0.00169 -0.00210 1 8 1 0.02727 0.01041 0.08867 0.00667 0.00000 2 8 1 0.05610 0.04621 0.20138 0.00419 0.00899 3 8 1 -0.00239 0.00080 -0.00420 0.00185 -0.00160 1 9 1 0.01525 -0.01136 0.03360 -0.00621 0.00934 2 9 1 0.01090 0.01205 0.04003 0.00145 0.00067 3 9 1 0.06282 0.04134 0.21391 0.00133 0.01222 1 10 6 -0.00158 0.00859 0.00393 0.00295 -0.00130 2 10 6 -0.00676 0.01781 -0.01168 0.00090 0.00079 3 10 6 -0.00474 0.01157 -0.00360 0.00286 0.00053 1 11 1 -0.00217 -0.02372 -0.00410 0.01586 -0.01908 2 11 1 0.02789 -0.05198 0.02314 -0.02830 0.00772 3 11 1 0.06576 -0.16531 0.05918 -0.04396 -0.00402 1 12 1 0.03268 -0.07857 0.00924 -0.03837 0.01132 2 12 1 0.05739 -0.15108 0.07017 -0.02625 -0.00639 3 12 1 -0.00848 0.02331 -0.00777 0.00360 0.00165 1 13 6 0.00303 0.00469 0.00466 -0.00832 0.00206 2 13 6 0.00333 0.00344 0.02029 0.00402 -0.00809 3 13 6 0.00368 0.00449 0.01024 -0.00402 -0.00183 1 14 1 -0.01377 -0.00209 -0.03946 0.01798 0.00035 2 14 1 -0.01780 -0.02496 -0.04351 0.02357 0.00660 3 14 1 -0.05705 -0.05745 -0.17203 0.05858 0.03023 1 15 1 -0.03446 -0.03730 -0.06662 0.06242 -0.00300 2 15 1 -0.04706 -0.05009 -0.16755 0.03404 0.03773 3 15 1 0.00767 0.00800 0.02172 -0.00885 -0.00337 1 16 6 0.00041 0.01194 -0.01508 -0.01408 0.00814 2 16 6 0.00418 -0.02535 0.03958 0.02128 -0.01866 3 16 6 0.00088 0.02343 -0.03137 -0.02927 0.01781 1 17 1 -0.00963 -0.03882 0.05426 0.08461 -0.05200 2 17 1 -0.00654 0.06422 -0.08491 -0.05026 0.03653 3 17 1 0.02309 -0.31269 0.43867 0.30781 -0.22420 1 18 1 0.00600 -0.11980 0.15645 0.11469 -0.07732 2 18 1 -0.02889 0.29176 -0.41899 -0.27893 0.21419 3 18 1 0.00254 0.00622 -0.00580 -0.01166 0.00459 1 19 6 -0.01130 0.00632 -0.01417 0.02018 -0.00244 2 19 6 -0.00029 -0.00573 0.00458 -0.00332 0.00262 3 19 6 0.02013 -0.00945 0.02077 -0.05192 0.01782 1 20 1 0.17857 -0.08653 0.19344 -0.42073 0.12553 2 20 1 -0.04417 0.04480 -0.07008 0.12531 -0.05744 3 20 1 -0.09043 0.05316 -0.10657 0.21342 -0.06528 1 21 1 -0.03308 0.01962 -0.03748 0.09634 -0.03730 2 21 1 0.04232 -0.02495 0.05679 -0.06158 0.00227 3 21 1 -0.19347 0.09961 -0.21395 0.48587 -0.16888 1 22 6 0.00638 -0.00241 0.00345 0.00308 0.00307 2 22 6 0.00301 0.00250 -0.00322 0.00408 0.00996 3 22 6 -0.00853 0.01291 -0.01783 0.01051 -0.02547 1 23 1 -0.06527 0.09232 -0.12459 0.07577 -0.22391 2 23 1 -0.00185 -0.03172 0.04196 -0.02166 0.01317 3 23 1 0.05084 -0.07982 0.10743 -0.06329 0.17326 1 24 1 0.03319 -0.04751 0.06548 -0.04510 0.09928 2 24 1 -0.01129 0.02529 -0.03046 -0.00545 -0.07442 3 24 1 0.06377 -0.10670 0.14500 -0.10354 0.25760 1 25 6 0.02168 0.00696 -0.00551 -0.01767 -0.04210 2 25 6 -0.00841 -0.00079 0.00048 -0.00184 -0.00699 3 25 6 -0.02599 -0.00666 0.00480 0.02031 0.04231 1 26 1 -0.31189 -0.09410 0.07198 0.20777 0.52876 2 26 1 0.04067 0.00465 -0.00521 0.01877 0.03768 3 26 1 0.03858 0.01384 -0.01066 -0.03026 -0.08212 1 27 1 -0.03311 -0.00902 0.00676 0.01669 0.04461 2 27 1 0.01118 -0.00082 0.00385 -0.03609 -0.02310 3 27 1 0.31518 0.09560 -0.07352 -0.21026 -0.53779 1 28 6 -0.04679 -0.00972 0.00795 -0.03080 -0.02202 2 28 6 -0.04624 -0.00731 0.00720 -0.02292 -0.01465 3 28 6 -0.02398 -0.00185 0.00464 -0.00973 -0.00467 1 29 1 0.23089 0.03073 -0.04365 0.11902 0.07082 2 29 1 0.20676 0.03262 -0.02720 0.10144 0.07756 3 29 1 0.47666 0.07396 -0.07279 0.24802 0.17720 1 30 1 0.32801 0.06789 -0.04924 0.18815 0.13176 2 30 1 0.43201 0.06274 -0.06473 0.21429 0.15108 3 30 1 -0.19918 -0.03391 0.03117 -0.10535 -0.07125 1 31 6 0.00843 0.00665 0.00057 0.00721 0.00382 2 31 6 -0.00541 -0.00131 0.00097 -0.00297 -0.00173 3 31 6 -0.00390 -0.01188 -0.00342 -0.00450 -0.00237 1 32 6 -0.01117 -0.01005 -0.00032 -0.00559 0.00114 2 32 6 -0.00057 -0.00092 -0.00014 -0.00044 0.00007 3 32 6 -0.00562 0.00214 0.00262 -0.00124 0.00163 1 33 6 0.00222 0.00107 -0.00021 0.00327 0.00472 2 33 6 0.00076 0.00119 0.00037 0.00069 0.00083 3 33 6 0.00174 0.00597 0.00155 0.00086 -0.00212 1 34 6 0.00191 0.00671 0.00172 0.00078 -0.00101 2 34 6 0.00042 0.00166 0.00037 0.00016 -0.00056 3 34 6 0.00618 0.00173 -0.00156 0.00370 0.00073 1 35 1 0.03119 0.01351 -0.00500 0.00654 -0.01376 2 35 1 -0.00013 0.00194 0.00159 0.00453 0.00735 3 35 1 0.02472 0.01931 -0.00047 0.00904 -0.00617 1 36 6 -0.00653 -0.00868 -0.00158 -0.00480 -0.00131 2 36 6 -0.00195 -0.00328 -0.00101 -0.00124 -0.00007 3 36 6 -0.00065 -0.00210 -0.00067 0.00179 0.00470 1 37 1 -0.01154 -0.00121 0.00253 -0.01419 -0.02011 2 37 1 0.00364 0.00318 0.00004 0.00244 -0.00185 3 37 1 0.00653 0.00781 0.00119 0.00811 0.00955 1 38 6 0.00498 0.00949 0.00234 0.00415 0.00009 2 38 6 0.00043 0.00752 0.00407 0.00118 -0.00014 3 38 6 -0.00528 -0.00813 -0.00156 -0.00731 -0.00675 1 39 1 0.01339 -0.01907 -0.01374 0.00111 -0.00716 2 39 1 0.00296 -0.01001 -0.00654 -0.00138 -0.00239 3 39 1 0.00239 0.01522 0.00562 0.00460 0.00380 1 40 1 0.01406 0.01511 -0.00003 0.00561 -0.00692 2 40 1 0.00464 -0.00034 -0.00280 0.00108 -0.00259 3 40 1 0.01362 0.01662 0.00160 0.00956 0.00151 86 87 88 89 90 A A A A A Frequencies --- 1515.0450 1525.1812 1557.0457 1639.8728 1664.6934 Reduced masses --- 1.0982 1.0934 2.4109 6.1754 5.7955 Force constants --- 1.4852 1.4986 3.4438 9.7844 9.4625 IR Intensities --- 2.6552 3.0594 13.4306 0.1264 2.7069 Coord Atom Element: 1 1 6 -0.00730 -0.00005 0.02399 -0.00966 -0.02220 2 1 6 0.00672 -0.00032 0.01300 -0.00211 -0.00728 3 1 6 -0.00484 -0.00021 -0.00041 0.03852 -0.00132 1 2 1 0.06568 0.00312 0.07301 0.22062 -0.01636 2 2 1 -0.06890 0.00198 -0.02080 0.12159 0.00801 3 2 1 -0.01893 -0.00125 -0.01174 -0.04090 -0.00368 1 3 1 0.04440 0.00261 0.06261 -0.09492 -0.04022 2 3 1 -0.00806 0.00130 0.01948 -0.08137 -0.02991 3 3 1 0.08402 0.00150 0.04952 0.00991 -0.00681 1 4 6 -0.00431 0.00085 0.00132 -0.00624 -0.00136 2 4 6 -0.00216 0.00046 0.00496 0.00378 -0.00658 3 4 6 -0.00020 -0.00015 -0.00340 0.00264 0.00398 1 5 1 0.00899 -0.00235 -0.02833 0.01243 0.01585 2 5 1 0.02063 -0.00512 -0.01049 0.00916 0.01150 3 5 1 -0.00501 0.00114 0.00314 0.00017 0.00095 1 6 1 -0.00187 0.00041 0.00805 0.00330 -0.00951 2 6 1 -0.01226 0.00099 -0.02895 -0.02100 0.02471 3 6 1 -0.00892 0.00195 0.03703 -0.00975 -0.02340 1 7 6 -0.01211 0.00052 -0.00145 0.00005 0.00154 2 7 6 -0.03309 0.00627 -0.00185 -0.00008 0.00096 3 7 6 -0.02731 0.00233 -0.00063 -0.00123 -0.00060 1 8 1 0.14046 -0.01504 0.00222 0.00498 0.00075 2 8 1 0.31845 -0.03265 0.00637 -0.00515 -0.00150 3 8 1 -0.00996 0.00030 -0.00063 -0.00094 -0.00052 1 9 1 0.04830 0.00966 0.00735 0.00006 -0.01140 2 9 1 0.06762 -0.00987 -0.00353 -0.00023 0.00746 3 9 1 0.34322 -0.03229 0.00470 -0.00170 0.00342 1 10 6 -0.02313 0.00759 -0.00158 0.00097 0.00038 2 10 6 -0.03722 0.01022 0.00118 0.00008 -0.00043 3 10 6 -0.02934 0.01186 0.00034 -0.00002 -0.00108 1 11 1 0.07080 -0.04632 0.01091 -0.00895 -0.00422 2 11 1 0.11668 -0.04407 -0.00787 0.00285 0.00830 3 11 1 0.38589 -0.15708 -0.00220 -0.00420 0.01267 1 12 1 0.19152 -0.07114 0.00190 -0.00275 0.00319 2 12 1 0.33826 -0.12449 -0.00406 -0.00333 0.00940 3 12 1 -0.05093 0.01952 0.00033 0.00012 -0.00159 1 13 6 -0.02243 -0.00044 0.00077 -0.00018 -0.00071 2 13 6 -0.03908 0.00027 0.00027 -0.00012 -0.00037 3 13 6 -0.02787 -0.00020 -0.00028 0.00019 -0.00007 1 14 1 0.06749 -0.00023 -0.00202 0.00053 0.00317 2 14 1 0.12169 0.00620 0.00270 -0.00118 -0.00212 3 14 1 0.40004 0.01237 0.00216 -0.00132 0.00009 1 15 1 0.18952 0.01363 -0.00032 -0.00029 0.00048 2 15 1 0.37142 0.00732 0.00108 -0.00005 0.00069 3 15 1 -0.05380 -0.00180 -0.00035 0.00024 -0.00029 1 16 6 0.00241 0.00172 -0.00028 -0.00004 -0.00002 2 16 6 -0.01261 -0.00402 -0.00005 0.00010 -0.00002 3 16 6 0.00538 -0.00020 -0.00001 0.00014 0.00033 1 17 1 -0.01792 0.00231 0.00172 0.00020 0.00050 2 17 1 0.00720 0.00230 0.00059 0.00038 0.00041 3 17 1 -0.08776 -0.02086 0.00050 -0.00026 -0.00081 1 18 1 -0.01597 -0.01827 0.00063 -0.00042 -0.00005 2 18 1 0.09473 0.01974 -0.00070 -0.00005 0.00013 3 18 1 -0.00173 -0.00075 0.00001 0.00017 0.00041 1 19 6 0.00715 0.01407 0.00013 0.00006 0.00017 2 19 6 0.00483 0.00108 -0.00013 -0.00021 0.00030 3 19 6 -0.00923 -0.03259 -0.00028 0.00027 -0.00033 1 20 1 -0.08612 -0.21974 -0.00216 0.00243 0.00031 2 20 1 0.01033 0.07882 0.00130 -0.00042 -0.00088 3 20 1 0.03793 0.11009 0.00103 -0.00093 -0.00110 1 21 1 0.01009 0.04777 0.00005 -0.00014 -0.00059 2 21 1 -0.03278 -0.05035 -0.00101 0.00018 -0.00142 3 21 1 0.08903 0.25509 0.00210 -0.00229 -0.00082 1 22 6 0.00155 0.02027 -0.00117 -0.00053 -0.00063 2 22 6 -0.00057 -0.00018 0.00044 -0.00049 0.00050 3 22 6 -0.00544 -0.06819 0.00339 0.00185 0.00170 1 23 1 -0.03659 -0.45051 0.02621 0.00088 0.00937 2 23 1 0.01088 0.10672 -0.00336 -0.00388 -0.00016 3 23 1 0.03112 0.37464 -0.02188 -0.00082 -0.00721 1 24 1 0.01877 0.24052 -0.01312 0.00101 -0.00490 2 24 1 -0.01107 -0.10998 0.00599 0.00478 0.00290 3 24 1 0.04162 0.52743 -0.02906 -0.00271 -0.00914 1 25 6 0.00479 0.01496 0.00273 0.00448 0.00297 2 25 6 -0.00116 -0.00686 -0.00465 0.00469 -0.00576 3 25 6 -0.00575 -0.02365 -0.00220 -0.00278 -0.00258 1 26 1 -0.05728 -0.20284 -0.02938 -0.01410 -0.01683 2 26 1 0.00144 0.00637 0.00113 0.00816 0.00476 3 26 1 0.00736 0.02156 0.00310 -0.00124 -0.00118 1 27 1 -0.00485 -0.02006 -0.00199 0.00299 0.00081 2 27 1 0.00925 0.03958 0.02565 -0.01797 0.02274 3 27 1 0.05796 0.20933 0.03271 0.01185 0.01866 1 28 6 0.00372 0.01303 0.02417 0.01016 0.02133 2 28 6 0.00241 0.00590 -0.00200 -0.00219 0.00179 3 28 6 0.00031 0.00252 0.00066 -0.03805 0.00146 1 29 1 -0.01200 -0.03650 0.06230 0.11964 0.04354 2 29 1 -0.01057 -0.01669 0.01259 -0.04189 -0.00934 3 29 1 -0.02684 -0.06123 0.04854 -0.00373 0.00915 1 30 1 -0.02447 -0.05758 0.06114 -0.24450 0.01231 2 30 1 -0.02217 -0.04377 0.04225 0.02899 0.01196 3 30 1 0.01174 0.02880 -0.01728 0.03046 0.00148 1 31 6 0.00022 -0.00542 -0.15124 -0.02907 -0.19886 2 31 6 0.00054 0.00097 -0.01762 0.01422 -0.02008 3 31 6 0.00275 -0.00088 -0.01031 0.35238 -0.01041 1 32 6 0.00085 0.00051 0.08512 -0.08354 0.27248 2 32 6 -0.00002 0.00026 0.01851 -0.02344 0.05384 3 32 6 -0.00117 0.00161 0.11027 -0.21827 0.09993 1 33 6 -0.00291 0.00247 0.10361 0.11199 0.28824 2 33 6 -0.00051 0.00060 0.00930 0.00404 0.04691 3 33 6 -0.00014 -0.00042 -0.09672 -0.20140 -0.05965 1 34 6 -0.00162 0.00269 0.09870 -0.10603 -0.28365 2 34 6 -0.00047 0.00096 0.02204 -0.01762 -0.06848 3 34 6 -0.00043 -0.00157 -0.09798 0.20169 0.06142 1 35 1 0.00170 -0.00071 -0.40606 0.30515 -0.25979 2 35 1 -0.00023 -0.00536 -0.06968 0.03225 -0.03755 3 35 1 -0.00124 -0.00045 -0.21192 0.03443 -0.27125 1 36 6 0.00184 -0.00052 0.08032 0.07803 -0.26938 2 36 6 0.00002 0.00004 0.03057 0.03907 -0.07534 3 36 6 -0.00144 0.00045 0.10893 0.21815 -0.09930 1 37 1 0.00827 -0.00331 -0.42939 -0.29810 -0.29548 2 37 1 0.00056 -0.00343 -0.05743 -0.03753 -0.01901 3 37 1 -0.00544 0.00334 0.13794 -0.02371 0.21701 1 38 6 -0.00010 -0.00227 -0.14719 0.02931 0.19297 2 38 6 0.00137 -0.00089 -0.04681 -0.01862 0.06387 3 38 6 0.00289 0.00061 -0.00802 -0.35314 0.00783 1 39 1 0.00368 -0.00654 -0.41722 0.28352 0.28282 2 39 1 -0.00044 -0.00178 -0.10788 0.08911 0.07724 3 39 1 -0.00338 0.00267 0.13886 0.02283 -0.21992 1 40 1 -0.00083 -0.00208 -0.39252 -0.29078 0.24716 2 40 1 -0.00107 0.00038 -0.12676 -0.09667 0.10407 3 40 1 -0.00347 -0.00006 -0.20636 -0.02679 0.26847 91 92 93 94 95 A A A A A Frequencies --- 3085.3668 3088.4900 3090.6688 3093.7619 3094.3340 Reduced masses --- 1.0602 1.0591 1.0587 1.0589 1.0588 Force constants --- 5.9466 5.9520 5.9582 5.9715 5.9728 IR Intensities --- 12.7318 10.9606 15.2564 17.0274 10.0208 Coord Atom Element: 1 1 6 -0.00087 -0.00930 -0.01522 -0.03736 -0.02007 2 1 6 0.00076 0.00684 0.01017 0.02249 0.01178 3 1 6 0.00005 -0.00072 -0.00290 -0.01329 -0.00800 1 2 1 0.00147 0.01923 0.03616 0.10634 0.05984 2 2 1 0.00030 0.00613 0.01247 0.03652 0.02022 3 2 1 0.00627 0.07696 0.14080 0.40401 0.22592 1 3 1 0.00994 0.09530 0.14749 0.33756 0.17817 2 3 1 -0.00919 -0.08660 -0.13358 -0.30721 -0.16264 3 3 1 -0.00703 -0.06846 -0.10687 -0.24660 -0.13031 1 4 6 0.00392 0.02303 0.02261 0.01608 0.00392 2 4 6 0.00127 0.00741 0.00716 0.00479 0.00110 3 4 6 -0.00137 -0.01144 -0.01470 -0.01349 -0.00287 1 5 1 0.00566 0.04052 0.04777 0.04143 0.00931 2 5 1 0.00200 0.01490 0.01797 0.01579 0.00350 3 5 1 0.02288 0.17625 0.21630 0.19207 0.04182 1 6 1 -0.05387 -0.31655 -0.31549 -0.23246 -0.05712 2 6 1 -0.01738 -0.10271 -0.10188 -0.07139 -0.01628 3 6 1 -0.00705 -0.04202 -0.04217 -0.03022 -0.00697 1 7 6 -0.00480 -0.01767 -0.00875 0.00933 0.00600 2 7 6 -0.01030 -0.03681 -0.01817 0.01747 0.01135 3 7 6 -0.00576 -0.02161 -0.00858 0.01903 0.01064 1 8 1 0.00231 0.01154 0.00581 -0.01084 -0.00649 2 8 1 -0.00802 -0.02984 -0.01357 0.02021 0.01210 3 8 1 0.11230 0.41841 0.18168 -0.30843 -0.17868 1 9 1 0.05408 0.19982 0.10075 -0.09808 -0.06407 2 9 1 0.13011 0.46846 0.23009 -0.22928 -0.14766 3 9 1 -0.04425 -0.15966 -0.07835 0.07903 0.05087 1 10 6 -0.00083 0.00124 0.00264 -0.00119 -0.00138 2 10 6 -0.00156 0.00151 0.00527 -0.00130 -0.00244 3 10 6 -0.00331 0.00377 0.01033 -0.00328 -0.00507 1 11 1 0.01031 -0.01203 -0.03210 0.00931 0.01453 2 11 1 0.02062 -0.02170 -0.06064 0.01639 0.02697 3 11 1 -0.01002 0.01095 0.03148 -0.00885 -0.01425 1 12 1 0.00170 -0.00205 -0.00397 0.00280 0.00245 2 12 1 0.00238 -0.00251 -0.00807 0.00208 0.00402 3 12 1 0.05108 -0.05566 -0.15734 0.04925 0.07633 1 13 6 0.01524 0.00985 -0.01417 -0.00109 0.00515 2 13 6 0.02756 0.01819 -0.02699 -0.00162 0.00981 3 13 6 0.01167 0.01371 -0.01910 -0.00398 0.00820 1 14 1 -0.17112 -0.11104 0.16107 0.01084 -0.05771 2 14 1 -0.31991 -0.20233 0.30461 0.01583 -0.10918 3 14 1 0.15635 0.10091 -0.14998 -0.00842 0.05367 1 15 1 -0.00837 -0.00789 0.00911 0.00288 -0.00380 2 15 1 -0.01118 -0.01147 0.01753 0.00302 -0.00752 3 15 1 -0.29690 -0.26411 0.37838 0.05732 -0.15171 1 16 6 0.01891 -0.00427 -0.00345 0.00593 -0.00100 2 16 6 -0.03932 0.00818 0.00780 -0.01146 0.00167 3 16 6 0.01437 -0.00382 -0.00577 0.01102 -0.00121 1 17 1 -0.21156 0.04477 0.03907 -0.06224 0.01083 2 17 1 0.49685 -0.10144 -0.09862 0.14638 -0.02193 3 17 1 0.16360 -0.03410 -0.03206 0.04864 -0.00732 1 18 1 -0.01309 0.00372 0.00440 -0.00883 0.00095 2 18 1 -0.02978 0.00624 0.00821 -0.01321 0.00128 3 18 1 -0.33254 0.07958 0.10091 -0.18167 0.02257 1 19 6 -0.02348 0.01471 -0.01344 0.00024 0.00689 2 19 6 0.00768 -0.00418 0.00287 0.00109 -0.00231 3 19 6 0.02581 -0.02480 0.03147 -0.00898 -0.00972 1 20 1 -0.11855 0.12110 -0.15788 0.04770 0.04701 2 20 1 0.07997 -0.08031 0.10487 -0.03297 -0.02970 3 20 1 -0.23019 0.23802 -0.31340 0.09743 0.09176 1 21 1 0.39654 -0.29398 0.31539 -0.04966 -0.12798 2 21 1 -0.17200 0.12857 -0.13750 0.02069 0.05659 3 21 1 -0.07672 0.05603 -0.05964 0.00897 0.02494 1 22 6 0.00106 -0.00026 -0.00030 0.00168 -0.00310 2 22 6 -0.00010 0.00011 -0.00009 -0.00034 0.00109 3 22 6 -0.00325 0.00265 -0.00330 0.00090 -0.00019 1 23 1 0.02233 -0.02023 0.02681 -0.01146 0.00938 2 23 1 -0.00905 0.00740 -0.00933 0.00401 -0.00436 3 23 1 0.02471 -0.02290 0.03093 -0.01381 0.01213 1 24 1 -0.03741 0.02455 -0.02376 -0.00813 0.02711 2 24 1 0.00962 -0.00639 0.00630 0.00241 -0.00809 3 24 1 0.01557 -0.00996 0.00981 0.00400 -0.01277 1 25 6 0.00384 -0.00536 0.00990 -0.01596 0.02393 2 25 6 -0.00062 0.00079 -0.00131 0.00139 -0.00140 3 25 6 -0.00550 0.00726 -0.01229 0.01387 -0.01448 1 26 1 0.01601 -0.02111 0.03614 -0.04308 0.04908 2 26 1 0.00966 -0.01206 0.01997 -0.02232 0.02418 3 26 1 0.07437 -0.09937 0.17031 -0.20037 0.22130 1 27 1 -0.06088 0.08415 -0.15310 0.23181 -0.33293 2 27 1 -0.00075 0.00141 -0.00287 0.00552 -0.00883 3 27 1 -0.01002 0.01360 -0.02433 0.03534 -0.04938 1 28 6 -0.00042 0.00105 -0.00350 0.01274 -0.02904 2 28 6 -0.00075 0.00169 -0.00523 0.01793 -0.04007 3 28 6 0.00052 -0.00065 0.00060 0.00302 -0.01012 1 29 1 0.00561 -0.01151 0.03293 -0.10409 0.22749 2 29 1 0.01000 -0.02031 0.05869 -0.18680 0.41007 3 29 1 -0.00781 0.01616 -0.04693 0.15046 -0.33048 1 30 1 -0.00007 -0.00155 0.00943 -0.04743 0.11643 2 30 1 -0.00047 -0.00051 0.00514 -0.02849 0.07067 3 30 1 0.00024 -0.00695 0.03820 -0.18529 0.45099 1 31 6 -0.00006 0.00010 -0.00010 0.00016 0.00001 2 31 6 -0.00004 0.00004 -0.00005 0.00007 -0.00017 3 31 6 0.00001 -0.00005 0.00000 -0.00001 -0.00020 1 32 6 -0.00003 0.00003 -0.00014 -0.00014 0.00036 2 32 6 -0.00001 -0.00001 0.00001 -0.00009 0.00018 3 32 6 0.00005 -0.00006 0.00029 -0.00005 0.00005 1 33 6 0.00000 -0.00009 0.00002 -0.00054 0.00083 2 33 6 -0.00001 -0.00002 -0.00004 -0.00013 0.00009 3 33 6 -0.00004 -0.00006 0.00004 -0.00065 0.00127 1 34 6 0.00002 0.00026 0.00032 0.00071 0.00016 2 34 6 0.00000 0.00016 0.00021 0.00030 0.00014 3 34 6 0.00002 0.00046 0.00050 0.00097 0.00033 1 35 1 0.00037 -0.00081 0.00138 -0.00049 -0.00316 2 35 1 0.00009 -0.00012 0.00008 0.00033 -0.00108 3 35 1 -0.00060 0.00118 -0.00240 0.00081 0.00329 1 36 6 -0.00002 -0.00007 0.00005 0.00056 0.00023 2 36 6 0.00000 -0.00005 -0.00002 0.00001 0.00000 3 36 6 0.00004 0.00027 0.00021 -0.00015 -0.00002 1 37 1 0.00009 0.00042 -0.00061 0.00369 -0.00897 2 37 1 -0.00001 0.00015 -0.00022 0.00115 -0.00246 3 37 1 0.00025 0.00099 -0.00079 0.00748 -0.01621 1 38 6 -0.00002 -0.00025 -0.00028 -0.00017 0.00005 2 38 6 -0.00001 0.00001 0.00003 0.00006 0.00007 3 38 6 -0.00001 0.00002 -0.00003 -0.00016 -0.00017 1 39 1 -0.00020 -0.00290 -0.00347 -0.00643 -0.00322 2 39 1 -0.00005 -0.00122 -0.00133 -0.00226 -0.00113 3 39 1 -0.00035 -0.00590 -0.00666 -0.01200 -0.00500 1 40 1 0.00038 0.00141 0.00030 -0.00352 -0.00319 2 40 1 0.00009 0.00039 0.00032 0.00023 -0.00019 3 40 1 -0.00058 -0.00251 -0.00122 0.00384 0.00348 96 97 98 99 100 A A A A A Frequencies --- 3096.8219 3100.3430 3101.4496 3108.0351 3109.1565 Reduced masses --- 1.0601 1.0608 1.0608 1.0728 1.0702 Force constants --- 5.9901 6.0076 6.0118 6.1056 6.0956 IR Intensities --- 63.0933 97.0138 22.9273 12.1004 26.5373 Coord Atom Element: 1 1 6 -0.01269 0.01116 0.02325 0.00031 0.00260 2 1 6 0.00704 -0.00555 -0.01149 -0.00012 -0.00140 3 1 6 -0.00667 0.00879 0.01872 0.00050 0.00095 1 2 1 0.04248 -0.04606 -0.09704 -0.00201 -0.00714 2 2 1 0.01369 -0.01347 -0.02831 -0.00050 -0.00256 3 2 1 0.15853 -0.16906 -0.35594 -0.00712 -0.02713 1 3 1 0.10737 -0.08538 -0.17686 -0.00183 -0.02280 2 3 1 -0.09870 0.08043 0.16662 0.00169 0.02122 3 3 1 -0.07877 0.06305 0.13048 0.00138 0.01638 1 4 6 -0.00400 0.01134 0.02307 -0.00050 0.00750 2 4 6 -0.00131 0.00336 0.00678 -0.00016 0.00218 3 4 6 0.00576 -0.01860 -0.04022 -0.00156 0.00196 1 5 1 -0.01577 0.05048 0.10834 0.00383 -0.00325 2 5 1 -0.00620 0.01968 0.04235 0.00117 0.00147 3 5 1 -0.07802 0.24812 0.53343 0.01840 -0.01035 1 6 1 0.06067 -0.18229 -0.37775 0.00237 -0.08901 2 6 1 0.02137 -0.05896 -0.12171 0.00074 -0.02781 3 6 1 0.00882 -0.02498 -0.05164 -0.00004 -0.00888 1 7 6 0.00357 0.00232 0.00593 0.00102 -0.00552 2 7 6 0.00691 0.00442 0.01134 0.00230 -0.01426 3 7 6 0.00387 0.00876 0.02028 0.00083 0.00490 1 8 1 -0.00318 -0.00427 -0.01035 -0.00068 -0.00101 2 8 1 0.00576 0.00692 0.01657 0.00151 -0.00322 3 8 1 -0.07572 -0.12621 -0.29622 -0.01842 -0.01050 1 9 1 -0.03894 -0.02433 -0.06221 -0.01240 0.07389 2 9 1 -0.08715 -0.05959 -0.15055 -0.02869 0.17273 3 9 1 0.02997 0.02008 0.05080 0.00945 -0.05552 1 10 6 -0.00131 0.00011 -0.00067 0.00151 -0.01183 2 10 6 -0.00326 0.00070 -0.00065 0.00254 -0.02102 3 10 6 -0.00716 0.00212 -0.00094 0.00650 -0.06571 1 11 1 0.01667 -0.00266 0.00387 -0.01262 0.10693 2 11 1 0.03162 -0.00565 0.00671 -0.02480 0.20200 3 11 1 -0.01649 0.00299 -0.00317 0.01431 -0.11205 1 12 1 0.00200 0.00011 0.00184 -0.00281 0.02969 2 12 1 0.00683 -0.00205 0.00130 -0.00489 0.04935 3 12 1 0.10440 -0.02780 0.01697 -0.09188 0.89979 1 13 6 0.01087 0.00014 0.00438 0.00271 -0.00840 2 13 6 0.01948 0.00074 0.00776 0.00498 -0.01474 3 13 6 0.02330 -0.00351 0.00782 0.00118 0.00621 1 14 1 -0.11609 -0.00428 -0.04616 -0.03183 0.09898 2 14 1 -0.21147 -0.01076 -0.08522 -0.05824 0.18257 3 14 1 0.10456 0.00467 0.04157 0.02737 -0.08566 1 15 1 -0.01306 0.00242 -0.00424 -0.00086 -0.00267 2 15 1 -0.02069 0.00276 -0.00726 -0.00159 -0.00265 3 15 1 -0.38754 0.03982 -0.13532 -0.04033 0.00538 1 16 6 -0.01367 0.00322 -0.00339 -0.00224 -0.00081 2 16 6 0.02467 -0.00511 0.00525 0.00552 0.00224 3 16 6 -0.03261 0.01270 -0.01252 0.00088 0.00481 1 17 1 0.13998 -0.02938 0.03235 0.02854 0.01240 2 17 1 -0.32326 0.07056 -0.07350 -0.06899 -0.02721 3 17 1 -0.10798 0.02429 -0.02519 -0.02047 -0.00666 1 18 1 0.02532 -0.00985 0.00917 -0.00107 -0.00050 2 18 1 0.03524 -0.01276 0.01221 0.00023 -0.00289 3 18 1 0.50071 -0.17484 0.17385 0.01047 -0.04726 1 19 6 -0.00356 0.01253 -0.00551 0.01411 0.00162 2 19 6 -0.00156 -0.00390 0.00130 -0.00694 -0.00073 3 19 6 0.02353 -0.01645 0.00928 0.01114 0.00197 1 20 1 -0.12318 0.07760 -0.04506 -0.07366 -0.01221 2 20 1 0.08421 -0.04955 0.02953 0.05090 0.00844 3 20 1 -0.25093 0.15199 -0.08934 -0.15734 -0.02569 1 21 1 0.16204 -0.22394 0.10879 -0.09610 -0.00646 2 21 1 -0.06835 0.09753 -0.04675 0.03933 0.00252 3 21 1 -0.03061 0.04479 -0.02176 0.02388 0.00207 1 22 6 0.00020 -0.00843 0.00491 -0.02737 -0.00487 2 22 6 -0.00085 0.00315 -0.00203 0.01280 0.00188 3 22 6 0.00074 -0.01292 0.00842 -0.06179 -0.00692 1 23 1 -0.00562 0.12088 -0.07722 0.54880 0.06657 2 23 1 0.00430 -0.04618 0.02990 -0.21216 -0.02589 3 23 1 -0.00732 0.14332 -0.09187 0.65183 0.07986 1 24 1 0.00191 -0.02594 0.02107 -0.22060 -0.00842 2 24 1 -0.00036 0.00608 -0.00541 0.06134 0.00298 3 24 1 -0.00064 0.00747 -0.00704 0.07964 0.00117 1 25 6 0.00541 0.02997 -0.01172 0.00544 0.00142 2 25 6 -0.00157 -0.00371 0.00138 0.00209 0.00024 3 25 6 -0.01536 -0.03654 0.01328 0.02426 0.00237 1 26 1 0.04036 0.10423 -0.03828 -0.05547 -0.00500 2 26 1 0.02239 0.05377 -0.01945 -0.03309 -0.00314 3 26 1 0.20127 0.50421 -0.18435 -0.28943 -0.02644 1 27 1 -0.10284 -0.45424 0.17553 -0.01473 -0.01320 2 27 1 -0.00082 -0.00759 0.00271 0.00175 -0.00012 3 27 1 -0.01763 -0.06985 0.02668 0.00302 -0.00113 1 28 6 0.01340 0.01520 -0.00638 -0.00169 0.00016 2 28 6 0.01747 0.01843 -0.00780 -0.00128 0.00026 3 28 6 0.00932 0.01644 -0.00658 -0.00684 -0.00023 1 29 1 -0.09161 -0.08762 0.03774 -0.00156 -0.00189 2 29 1 -0.16795 -0.16602 0.07089 0.00220 -0.00310 3 29 1 0.13551 0.13341 -0.05699 -0.00101 0.00260 1 30 1 -0.06531 -0.08826 0.03616 0.02241 0.00022 2 30 1 -0.04037 -0.05418 0.02204 0.01528 0.00026 3 30 1 -0.24837 -0.33058 0.13552 0.08299 0.00053 1 31 6 -0.00029 -0.00076 0.00026 0.00024 0.00001 2 31 6 0.00004 0.00004 0.00004 -0.00007 0.00001 3 31 6 0.00012 0.00021 -0.00008 -0.00001 -0.00003 1 32 6 -0.00064 -0.00116 0.00064 0.00052 0.00007 2 32 6 -0.00007 -0.00010 0.00003 -0.00001 -0.00001 3 32 6 0.00067 0.00142 -0.00078 -0.00078 -0.00005 1 33 6 -0.00046 -0.00034 0.00030 0.00020 0.00015 2 33 6 -0.00010 -0.00012 0.00009 0.00002 -0.00003 3 33 6 -0.00070 -0.00072 0.00043 0.00043 0.00014 1 34 6 0.00028 -0.00015 -0.00063 -0.00008 0.00006 2 34 6 0.00009 -0.00005 -0.00023 -0.00002 -0.00011 3 34 6 0.00036 -0.00042 -0.00116 -0.00007 0.00009 1 35 1 0.00592 0.01295 -0.00559 -0.00595 -0.00071 2 35 1 0.00092 0.00145 -0.00072 -0.00038 -0.00007 3 35 1 -0.00848 -0.01865 0.00870 0.00885 0.00112 1 36 6 0.00040 -0.00043 -0.00123 -0.00004 -0.00034 2 36 6 0.00007 -0.00006 -0.00024 -0.00002 -0.00016 3 36 6 -0.00037 0.00052 0.00151 0.00013 0.00050 1 37 1 0.00413 0.00497 -0.00179 -0.00253 -0.00050 2 37 1 0.00118 0.00137 -0.00072 -0.00068 0.00008 3 37 1 0.00771 0.00877 -0.00386 -0.00505 -0.00110 1 38 6 0.00010 -0.00030 -0.00063 -0.00002 -0.00006 2 38 6 0.00003 -0.00016 -0.00023 0.00003 -0.00016 3 38 6 -0.00009 0.00011 0.00022 0.00002 -0.00009 1 39 1 -0.00193 0.00339 0.00675 0.00020 -0.00015 2 39 1 -0.00061 0.00143 0.00265 0.00005 -0.00004 3 39 1 -0.00361 0.00611 0.01333 0.00054 -0.00034 1 40 1 -0.00312 0.00557 0.01289 0.00067 0.00338 2 40 1 -0.00020 0.00086 0.00159 0.00005 0.00084 3 40 1 0.00447 -0.00782 -0.01918 -0.00115 -0.00529 101 102 103 104 105 A A A A A Frequencies --- 3133.1591 3136.6449 3138.2887 3140.0778 3141.3641 Reduced masses --- 1.1039 1.1033 1.1043 1.1043 1.1011 Force constants --- 6.3846 6.3954 6.4082 6.4156 6.4022 IR Intensities --- 12.6239 42.5930 27.4323 26.4833 48.0761 Coord Atom Element: 1 1 6 0.00034 -0.01867 -0.00087 -0.00509 0.00193 2 1 6 -0.00007 0.02867 0.00165 0.01187 -0.00394 3 1 6 0.00066 0.05462 0.00372 0.02939 -0.00904 1 2 1 -0.00217 -0.12347 -0.00900 -0.07296 0.02187 2 2 1 -0.00100 -0.02922 -0.00242 -0.01987 0.00565 3 2 1 -0.00804 -0.42114 -0.03098 -0.25451 0.07602 1 3 1 -0.00118 0.34865 0.01995 0.13990 -0.04653 2 3 1 0.00138 -0.31449 -0.01787 -0.12523 0.04190 3 3 1 0.00104 -0.23744 -0.01340 -0.09370 0.03141 1 4 6 0.00491 -0.05054 -0.00024 0.01390 -0.00246 2 4 6 0.00173 -0.01626 0.00000 0.00502 -0.00093 3 4 6 0.00160 -0.03783 -0.00097 0.00418 -0.00144 1 5 1 -0.00212 0.07037 0.00209 -0.00567 0.00277 2 5 1 -0.00090 0.02951 0.00107 0.00065 0.00020 3 5 1 -0.01590 0.40548 0.01114 -0.03661 0.01418 1 6 1 -0.05540 0.53142 0.00082 -0.16262 0.02754 2 6 1 -0.01822 0.16933 -0.00003 -0.05311 0.00911 3 6 1 -0.00617 0.05462 -0.00005 -0.01765 0.00287 1 7 6 0.00337 -0.00530 0.00135 0.01605 -0.00288 2 7 6 0.00972 -0.01268 0.00401 0.04458 -0.00825 3 7 6 -0.01360 0.00549 -0.00634 -0.06392 0.01306 1 8 1 0.00508 -0.00239 0.00263 0.02672 -0.00624 2 8 1 -0.00484 -0.00183 -0.00264 -0.02527 0.00581 3 8 1 0.12868 -0.02646 0.06182 0.60887 -0.12830 1 9 1 -0.04535 0.06405 -0.01874 -0.21860 0.04027 2 9 1 -0.11017 0.14953 -0.04511 -0.50968 0.09376 3 9 1 0.03384 -0.04740 0.01371 0.15502 -0.02821 1 10 6 0.00269 0.00049 0.00040 -0.00416 0.00246 2 10 6 0.00506 0.00062 0.00098 -0.00797 0.00406 3 10 6 0.00240 -0.00256 -0.00035 -0.00156 0.00129 1 11 1 -0.03393 -0.00487 -0.00703 0.05012 -0.02559 2 11 1 -0.05942 -0.01082 -0.01037 0.09969 -0.05107 3 11 1 0.02898 0.00446 0.00563 -0.04675 0.02424 1 12 1 -0.00104 0.00246 0.00038 0.00386 -0.00047 2 12 1 -0.00195 0.00168 0.00041 0.00058 -0.00226 3 12 1 -0.05237 0.02913 -0.00025 0.06040 -0.03799 1 13 6 -0.01730 -0.00133 -0.00409 -0.00097 -0.00258 2 13 6 -0.03304 -0.00265 -0.00782 -0.00131 -0.00466 3 13 6 0.04824 0.00258 0.00937 0.00817 0.01630 1 14 1 0.22683 0.01703 0.05289 0.01371 0.03661 2 14 1 0.42148 0.03320 0.09730 0.02030 0.06946 3 14 1 -0.19066 -0.01492 -0.04493 -0.00972 -0.02971 1 15 1 -0.01561 -0.00100 -0.00405 -0.00482 -0.00516 2 15 1 -0.02956 -0.00117 -0.00591 -0.00410 -0.01028 3 15 1 -0.38881 -0.01578 -0.07065 -0.08428 -0.16018 1 16 6 0.01193 0.00036 0.00742 -0.00591 -0.00861 2 16 6 -0.03530 -0.00112 -0.01926 0.01727 0.02277 3 16 6 -0.04563 -0.00191 -0.01548 0.02521 0.02163 1 17 1 -0.17169 -0.00576 -0.09576 0.08494 0.11301 2 17 1 0.39871 0.01285 0.22253 -0.19612 -0.26337 3 17 1 0.11736 0.00372 0.06733 -0.05774 -0.07905 1 18 1 0.02368 0.00097 0.00875 -0.01411 -0.01424 2 18 1 0.01985 0.00085 0.00409 -0.01195 -0.00836 3 18 1 0.43082 0.01894 0.12439 -0.24194 -0.18440 1 19 6 -0.01906 -0.00382 0.03909 -0.00615 -0.05018 2 19 6 0.01074 0.00201 -0.01947 0.00277 0.02538 3 19 6 -0.01956 -0.00261 0.01737 0.00074 -0.02515 1 20 1 0.12162 0.01762 -0.13028 0.00334 0.18541 2 20 1 -0.08241 -0.01207 0.09141 -0.00134 -0.12568 3 20 1 0.25318 0.03738 -0.28410 0.00857 0.39881 1 21 1 0.10881 0.02828 -0.33466 0.07012 0.41528 2 21 1 -0.04680 -0.01215 0.14360 -0.03043 -0.17914 3 21 1 -0.02752 -0.00660 0.07490 -0.01508 -0.09436 1 22 6 -0.00228 0.00007 -0.00297 0.00164 0.00895 2 22 6 0.00116 0.00004 0.00145 -0.00043 -0.00112 3 22 6 -0.00600 -0.00073 -0.00430 -0.00048 -0.01715 1 23 1 0.05333 0.00518 0.03994 -0.00315 0.09502 2 23 1 -0.01834 -0.00174 -0.01780 0.00057 -0.03503 3 23 1 0.06230 0.00595 0.04811 -0.00429 0.10578 1 24 1 -0.02768 -0.00624 -0.00156 -0.01808 -0.20776 2 24 1 0.00826 0.00169 0.00393 0.00422 0.05621 3 24 1 0.01103 0.00268 -0.00031 0.00770 0.08800 1 25 6 0.01294 0.00118 -0.04632 -0.00190 -0.02021 2 25 6 0.00101 0.00007 -0.00380 -0.00013 -0.00163 3 25 6 0.00844 0.00060 -0.03122 -0.00103 -0.01214 1 26 1 -0.01462 -0.00091 0.05498 0.00165 0.02089 2 26 1 -0.01044 -0.00077 0.03469 0.00127 0.01162 3 26 1 -0.08297 -0.00548 0.31705 0.00990 0.12571 1 27 1 -0.13889 -0.01312 0.49485 0.02127 0.22146 2 27 1 -0.00210 -0.00012 0.00804 0.00047 0.00521 3 27 1 -0.01690 -0.00163 0.06091 0.00259 0.02746 1 28 6 0.00155 0.00024 -0.00687 -0.00041 -0.00460 2 28 6 0.00354 0.00045 -0.02075 -0.00118 -0.01690 3 28 6 -0.00551 -0.00044 0.04489 0.00237 0.04141 1 29 1 -0.02658 -0.00301 0.16927 0.00953 0.14283 2 29 1 -0.04811 -0.00547 0.30437 0.01708 0.25736 3 29 1 0.03675 0.00427 -0.23224 -0.01304 -0.19584 1 30 1 0.00884 0.00029 -0.08674 -0.00445 -0.08391 2 30 1 0.00608 0.00032 -0.05701 -0.00295 -0.05483 3 30 1 0.03094 0.00108 -0.31003 -0.01592 -0.30158 1 31 6 0.00000 0.00002 -0.00020 0.00000 -0.00030 2 31 6 0.00002 0.00000 -0.00019 -0.00001 -0.00026 3 31 6 -0.00007 -0.00012 0.00061 -0.00006 0.00063 1 32 6 0.00007 -0.00022 -0.00024 0.00010 -0.00009 2 32 6 -0.00002 -0.00002 0.00014 0.00001 0.00012 3 32 6 -0.00017 0.00050 0.00053 -0.00002 0.00010 1 33 6 0.00010 -0.00022 -0.00067 0.00001 -0.00058 2 33 6 0.00004 -0.00010 -0.00028 -0.00001 -0.00031 3 33 6 0.00030 -0.00007 -0.00156 0.00028 -0.00144 1 34 6 0.00009 -0.00084 -0.00022 -0.00025 -0.00001 2 34 6 0.00008 -0.00025 -0.00002 -0.00009 0.00007 3 34 6 0.00019 -0.00193 -0.00020 -0.00036 0.00017 1 35 1 -0.00101 0.00419 0.00336 -0.00016 0.00040 2 35 1 0.00002 0.00038 -0.00044 -0.00012 -0.00069 3 35 1 0.00169 -0.00625 -0.00640 0.00022 -0.00188 1 36 6 0.00008 -0.00023 -0.00015 0.00036 -0.00031 2 36 6 0.00004 -0.00024 -0.00002 -0.00001 -0.00002 3 36 6 -0.00017 0.00078 0.00035 -0.00044 0.00056 1 37 1 -0.00150 0.00068 0.00806 -0.00131 0.00756 2 37 1 -0.00039 0.00033 0.00239 -0.00035 0.00217 3 37 1 -0.00305 0.00150 0.01541 -0.00325 0.01449 1 38 6 -0.00004 -0.00052 -0.00003 -0.00033 0.00011 2 38 6 0.00000 0.00016 -0.00001 -0.00020 0.00006 3 38 6 0.00002 0.00076 -0.00001 0.00039 -0.00019 1 39 1 -0.00098 0.00974 0.00106 0.00210 -0.00079 2 39 1 -0.00047 0.00371 0.00035 0.00040 -0.00037 3 39 1 -0.00232 0.01880 0.00218 0.00302 -0.00142 1 40 1 -0.00116 0.00426 0.00292 -0.00359 0.00466 2 40 1 -0.00021 0.00173 0.00050 -0.00036 0.00064 3 40 1 0.00174 -0.00905 -0.00465 0.00419 -0.00671 106 107 108 109 110 A A A A A Frequencies --- 3146.3768 3151.3031 3152.3570 3178.7602 3179.6825 Reduced masses --- 1.1025 1.1032 1.1025 1.0867 1.0867 Force constants --- 6.4306 6.4546 6.4548 6.4696 6.4736 IR Intensities --- 30.9907 28.8375 118.5653 23.2188 1.0266 Coord Atom Element: 1 1 6 -0.00198 0.00611 0.00212 0.00068 -0.00070 2 1 6 0.00544 -0.01903 -0.00632 0.00026 0.00175 3 1 6 0.01393 -0.04995 -0.01640 0.00194 0.00450 1 2 1 -0.03553 0.12960 0.04257 -0.00922 -0.01127 2 2 1 -0.00882 0.02893 0.00938 -0.00281 -0.00304 3 2 1 -0.12438 0.45424 0.14868 -0.02535 -0.03936 1 3 1 0.06216 -0.21287 -0.07109 -0.00150 0.02134 2 3 1 -0.05617 0.19365 0.06453 -0.00007 -0.01833 3 3 1 -0.04190 0.14462 0.04827 -0.00035 -0.01381 1 4 6 0.00902 -0.03519 -0.01112 -0.00065 0.00230 2 4 6 0.00307 -0.01204 -0.00380 -0.00025 0.00077 3 4 6 0.00915 -0.04684 -0.01568 -0.00110 0.00426 1 5 1 -0.01841 0.09501 0.03186 0.00236 -0.00900 2 5 1 -0.00588 0.03806 0.01305 0.00103 -0.00304 3 5 1 -0.09840 0.52118 0.17516 0.01258 -0.04982 1 6 1 -0.09177 0.33014 0.10210 0.00486 -0.01911 2 6 1 -0.02948 0.10636 0.03285 0.00127 -0.00613 3 6 1 -0.00907 0.03167 0.00970 0.00068 -0.00206 1 7 6 0.00227 0.00345 0.00166 -0.00010 -0.00009 2 7 6 0.00603 0.01260 0.00567 -0.00036 -0.00044 3 7 6 -0.00887 -0.02913 -0.01223 0.00074 0.00161 1 8 1 0.00612 0.01030 0.00497 -0.00050 -0.00048 2 8 1 -0.00457 -0.01190 -0.00511 0.00018 0.00036 3 8 1 0.08760 0.30517 0.12711 -0.00733 -0.01820 1 9 1 -0.03171 -0.05794 -0.02680 0.00172 0.00191 2 9 1 -0.07030 -0.13718 -0.06252 0.00423 0.00471 3 9 1 0.02078 0.04102 0.01864 -0.00147 -0.00151 1 10 6 -0.00567 -0.00328 -0.00208 0.00012 0.00044 2 10 6 -0.01023 -0.00613 -0.00395 0.00020 0.00078 3 10 6 -0.00360 -0.00259 -0.00255 -0.00031 -0.00003 1 11 1 0.06846 0.03826 0.02583 -0.00129 -0.00492 2 11 1 0.12492 0.07370 0.04760 -0.00254 -0.00960 3 11 1 -0.06090 -0.03562 -0.02328 0.00130 0.00468 1 12 1 -0.00071 0.00496 0.00186 0.00012 -0.00048 2 12 1 0.00586 0.00220 0.00240 0.00015 0.00009 3 12 1 0.10039 0.06730 0.05362 0.00244 -0.00447 1 13 6 0.01334 0.00097 0.00271 0.00004 0.00005 2 13 6 0.02464 0.00177 0.00506 0.00006 0.00011 3 13 6 -0.05663 -0.00565 -0.01241 -0.00010 -0.00004 1 14 1 -0.18148 -0.01376 -0.03776 -0.00061 -0.00058 2 14 1 -0.33564 -0.02647 -0.06999 -0.00096 -0.00108 3 14 1 0.15103 0.01137 0.03152 0.00045 0.00052 1 15 1 0.02387 0.00122 0.00546 0.00005 0.00015 2 15 1 0.03637 0.00470 0.00858 0.00009 -0.00012 3 15 1 0.52514 0.05734 0.11790 0.00078 -0.00036 1 16 6 0.00554 0.00043 0.00075 0.00003 -0.00001 2 16 6 -0.01925 -0.00134 -0.00337 -0.00004 0.00001 3 16 6 -0.04353 -0.00203 -0.01040 -0.00013 -0.00012 1 17 1 -0.09163 -0.00636 -0.01531 -0.00038 0.00009 2 17 1 0.21048 0.01494 0.03475 0.00053 -0.00019 3 17 1 0.06080 0.00439 0.01000 0.00019 -0.00005 1 18 1 0.02690 0.00207 0.00587 0.00002 -0.00003 2 18 1 0.02442 0.00131 0.00534 -0.00001 0.00000 3 18 1 0.45187 0.01994 0.11293 0.00145 0.00154 1 19 6 -0.02096 0.00237 -0.01272 0.00009 -0.00061 2 19 6 0.01115 -0.00123 0.00668 -0.00002 0.00030 3 19 6 -0.01785 0.00190 -0.01113 -0.00021 -0.00058 1 20 1 0.11256 -0.01341 0.07277 0.00116 0.00386 2 20 1 -0.08163 0.00784 -0.04816 -0.00061 -0.00226 3 20 1 0.24392 -0.02774 0.15464 0.00221 0.00809 1 21 1 0.13410 -0.01585 0.07935 -0.00201 0.00315 2 21 1 -0.05779 0.00665 -0.03377 0.00089 -0.00122 3 21 1 -0.03136 0.00380 -0.01880 0.00042 -0.00063 1 22 6 -0.00190 -0.00281 0.00412 0.00185 -0.00040 2 22 6 0.00108 0.00051 -0.00023 -0.00052 0.00020 3 22 6 -0.00649 0.00441 -0.01410 -0.00057 -0.00063 1 23 1 0.05509 -0.02339 0.09000 -0.00198 0.00618 2 23 1 -0.01770 0.00994 -0.03613 0.00055 -0.00272 3 23 1 0.06440 -0.02617 0.10339 -0.00248 0.00739 1 24 1 -0.03291 0.05859 -0.14412 -0.02065 -0.00123 2 24 1 0.01054 -0.01568 0.03916 0.00573 -0.00024 3 24 1 0.01284 -0.02494 0.06015 0.00944 0.00007 1 25 6 0.00437 0.01544 -0.04182 -0.00143 -0.00233 2 25 6 0.00059 0.00166 -0.00456 -0.00026 -0.00042 3 25 6 0.00655 0.01627 -0.04449 -0.00264 -0.00376 1 26 1 -0.01330 -0.03134 0.08555 0.00537 0.00735 2 26 1 -0.00966 -0.01955 0.05290 0.00357 0.00540 3 26 1 -0.06953 -0.17510 0.47960 0.03059 0.04331 1 27 1 -0.03959 -0.15466 0.41778 0.01126 0.02117 2 27 1 0.00001 -0.00224 0.00628 0.00047 0.00028 3 27 1 -0.00414 -0.01839 0.04984 0.00155 0.00270 1 28 6 -0.00132 -0.00013 0.00028 0.00074 -0.00014 2 28 6 -0.00788 -0.00517 0.01327 0.00075 0.00119 3 28 6 0.02442 0.02073 -0.05359 0.00013 -0.00572 1 29 1 0.07231 0.05251 -0.13559 -0.00656 -0.01339 2 29 1 0.13016 0.09501 -0.24497 -0.00917 -0.02359 3 29 1 -0.09908 -0.07222 0.18609 0.00627 0.01806 1 30 1 -0.05307 -0.04735 0.12294 -0.00498 0.01484 2 30 1 -0.03514 -0.03235 0.08396 -0.00174 0.00878 3 30 1 -0.19321 -0.17506 0.45348 -0.01028 0.05059 1 31 6 -0.00021 -0.00022 0.00044 0.00238 -0.00058 2 31 6 -0.00004 0.00006 -0.00015 0.00038 -0.00001 3 31 6 0.00023 0.00039 -0.00069 0.00053 0.00120 1 32 6 0.00036 0.00154 -0.00307 0.02816 0.01952 2 32 6 0.00007 0.00011 -0.00029 0.00237 0.00170 3 32 6 -0.00041 -0.00268 0.00427 -0.04461 -0.02967 1 33 6 -0.00045 -0.00099 0.00217 0.01198 -0.01882 2 33 6 -0.00019 -0.00037 0.00066 0.00384 -0.00584 3 33 6 -0.00080 -0.00291 0.00385 0.03044 -0.04476 1 34 6 -0.00024 0.00227 0.00058 0.01660 0.01162 2 34 6 -0.00013 0.00076 0.00009 0.00709 0.00488 3 34 6 -0.00021 0.00485 0.00007 0.04233 0.02784 1 35 1 -0.00339 -0.02147 0.03353 -0.34459 -0.23283 2 35 1 -0.00071 -0.00187 0.00299 -0.02919 -0.01982 3 35 1 0.00406 0.03100 -0.04736 0.51503 0.34623 1 36 6 0.00029 -0.00314 -0.00080 0.01761 -0.02655 2 36 6 0.00001 -0.00048 -0.00017 0.00249 -0.00389 3 36 6 -0.00028 0.00488 0.00068 -0.02892 0.04195 1 37 1 0.00437 0.01579 -0.02128 -0.15623 0.23356 2 37 1 0.00144 0.00465 -0.00625 -0.04688 0.06997 3 37 1 0.00801 0.03382 -0.04295 -0.35137 0.52171 1 38 6 -0.00009 0.00044 0.00010 0.00223 -0.00035 2 38 6 -0.00013 0.00006 0.00000 0.00065 -0.00018 3 38 6 0.00010 -0.00086 -0.00012 0.00009 -0.00117 1 39 1 0.00143 -0.02593 -0.00069 -0.21451 -0.14340 2 39 1 0.00027 -0.01037 -0.00010 -0.08877 -0.05914 3 39 1 0.00198 -0.05458 0.00030 -0.49127 -0.32614 1 40 1 -0.00219 0.03769 0.00505 -0.21835 0.32142 2 40 1 -0.00018 0.00614 0.00086 -0.03388 0.05007 3 40 1 0.00260 -0.05488 -0.00688 0.33292 -0.48762 111 112 113 114 A A A A Frequencies --- 3192.0631 3195.4208 3198.2576 3221.8400 Reduced masses --- 1.0956 1.0939 1.0946 1.0960 Force constants --- 6.5774 6.5811 6.5966 6.7032 IR Intensities --- 35.0614 45.5175 1.8373 20.4506 Coord Atom Element: 1 1 6 0.00013 -0.00015 0.00110 -0.00021 2 1 6 -0.00008 0.00094 -0.00018 0.00030 3 1 6 -0.00007 0.00314 0.00121 0.00044 1 2 1 -0.00032 -0.00790 -0.00824 -0.00114 2 2 1 0.00004 -0.00229 -0.00277 0.00024 3 2 1 -0.00073 -0.02755 -0.02032 -0.00389 1 3 1 -0.00166 0.01024 -0.00809 0.00213 2 3 1 0.00136 -0.00930 0.00468 -0.00188 3 3 1 0.00095 -0.00688 0.00364 -0.00174 1 4 6 0.00015 0.00112 -0.00046 0.00010 2 4 6 0.00005 0.00037 -0.00011 0.00006 3 4 6 0.00016 0.00244 -0.00136 0.00120 1 5 1 -0.00009 -0.00515 0.00304 -0.00191 2 5 1 -0.00037 -0.00165 0.00121 -0.00205 3 5 1 -0.00193 -0.02899 0.01568 -0.01521 1 6 1 -0.00174 -0.00904 0.00114 -0.00035 2 6 1 -0.00043 -0.00304 -0.00051 0.00037 3 6 1 -0.00022 -0.00096 0.00048 -0.00044 1 7 6 -0.00050 -0.00007 0.00006 -0.00277 2 7 6 -0.00159 -0.00035 0.00012 -0.00765 3 7 6 0.00238 0.00132 0.00025 0.00920 1 8 1 -0.00150 -0.00059 -0.00024 -0.00588 2 8 1 0.00126 0.00028 0.00017 0.00433 3 8 1 -0.02256 -0.01487 -0.00286 -0.07958 1 9 1 0.00727 0.00150 -0.00058 0.04066 2 9 1 0.01662 0.00372 -0.00147 0.08633 3 9 1 -0.00510 -0.00125 0.00024 -0.02626 1 10 6 -0.00491 0.00028 0.00028 -0.03246 2 10 6 -0.00849 0.00054 0.00044 -0.05987 3 10 6 0.00956 0.00035 -0.00082 0.05386 1 11 1 0.05587 -0.00363 -0.00324 0.40000 2 11 1 0.10576 -0.00666 -0.00514 0.75276 3 11 1 -0.05095 0.00326 0.00298 -0.35527 1 12 1 -0.00293 -0.00037 0.00029 -0.01347 2 12 1 -0.00501 -0.00008 0.00036 -0.02502 3 12 1 -0.06513 -0.00742 0.00666 -0.28574 1 13 6 -0.00048 -0.00001 0.00004 -0.00355 2 13 6 -0.00097 -0.00001 0.00009 -0.00692 3 13 6 0.00262 0.00041 -0.00001 0.00992 1 14 1 0.00780 0.00046 -0.00065 0.04315 2 14 1 0.01496 0.00076 -0.00149 0.08843 3 14 1 -0.00637 -0.00034 0.00053 -0.03875 1 15 1 -0.00037 -0.00011 -0.00002 -0.00107 2 15 1 -0.00174 -0.00047 0.00000 -0.00697 3 15 1 -0.02341 -0.00471 -0.00020 -0.07657 1 16 6 -0.00076 -0.00008 0.00000 0.00007 2 16 6 0.00262 0.00030 -0.00004 -0.00027 3 16 6 0.00315 0.00053 -0.00013 0.00096 1 17 1 0.01334 0.00151 -0.00012 -0.00015 2 17 1 -0.03096 -0.00348 0.00030 0.00201 3 17 1 -0.00998 -0.00112 0.00016 0.00024 1 18 1 -0.00239 -0.00036 0.00011 -0.00178 2 18 1 -0.00029 -0.00007 0.00005 -0.00079 3 18 1 -0.02858 -0.00543 0.00125 -0.01281 1 19 6 -0.01444 -0.00095 0.00055 0.00262 2 19 6 0.00689 0.00044 -0.00028 -0.00127 3 19 6 -0.00417 0.00009 0.00030 0.00130 1 20 1 0.03701 0.00051 -0.00203 -0.00842 2 20 1 -0.02345 -0.00040 0.00128 0.00642 3 20 1 0.07966 0.00124 -0.00421 -0.02087 1 21 1 0.12964 0.01043 -0.00442 -0.01981 2 21 1 -0.05933 -0.00493 0.00204 0.00941 3 21 1 -0.02974 -0.00249 0.00102 0.00396 1 22 6 -0.08095 -0.00766 0.00320 0.01183 2 22 6 0.02361 0.00217 -0.00090 -0.00345 3 22 6 0.01163 0.00161 -0.00064 -0.00241 1 23 1 0.17087 0.01228 -0.00500 -0.02291 2 23 1 -0.06719 -0.00464 0.00198 0.00843 3 23 1 0.22384 0.01655 -0.00730 -0.02884 1 24 1 0.80486 0.07991 -0.03311 -0.12534 2 24 1 -0.22082 -0.02162 0.00919 0.03450 3 24 1 -0.35845 -0.03517 0.01416 0.05519 1 25 6 -0.01078 0.00017 0.00071 0.00107 2 25 6 -0.00100 0.00017 0.00019 0.00014 3 25 6 -0.00704 0.00167 0.00137 0.00064 1 26 1 0.01051 -0.00357 -0.00279 -0.00087 2 26 1 0.00757 -0.00275 -0.00169 -0.00062 3 26 1 0.06801 -0.02105 -0.01527 -0.00613 1 27 1 0.11610 0.00078 -0.00429 -0.01182 2 27 1 0.00522 0.00039 -0.00105 -0.00092 3 27 1 0.01495 0.00004 -0.00078 -0.00149 1 28 6 -0.00036 0.00004 -0.00090 0.00006 2 28 6 0.00007 -0.00053 -0.00063 0.00004 3 28 6 -0.00035 0.00310 -0.00138 -0.00011 1 29 1 -0.00030 0.00641 0.00501 -0.00029 2 29 1 -0.00180 0.01142 0.00532 -0.00057 3 29 1 0.00037 -0.00869 -0.00351 0.00054 1 30 1 0.00100 -0.00696 0.00864 0.00019 2 30 1 0.00050 -0.00430 0.00362 0.00013 3 30 1 0.00415 -0.02530 0.02174 0.00031 1 31 6 0.00001 0.00038 -0.00253 -0.00008 2 31 6 0.00039 -0.00009 -0.00042 -0.00005 3 31 6 -0.00001 -0.00278 -0.00006 -0.00008 1 32 6 0.00178 -0.02468 -0.02340 -0.00020 2 32 6 0.00026 -0.00246 -0.00227 -0.00009 3 32 6 -0.00213 0.03353 0.03304 0.00046 1 33 6 -0.00222 0.01890 -0.01947 0.00020 2 33 6 -0.00039 0.00560 -0.00585 -0.00002 3 33 6 -0.00422 0.03854 -0.04121 0.00014 1 34 6 -0.00085 0.02044 0.01896 0.00064 2 34 6 -0.00040 0.00805 0.00756 -0.00035 3 34 6 -0.00157 0.04279 0.04120 0.00107 1 35 1 -0.01802 0.26387 0.25479 0.00323 2 35 1 -0.00178 0.02275 0.02193 0.00044 3 35 1 0.02656 -0.38681 -0.37531 -0.00483 1 36 6 0.00383 -0.02466 0.02534 -0.00042 2 36 6 0.00064 -0.00385 0.00387 -0.00025 3 36 6 -0.00555 0.03416 -0.03645 0.00089 1 37 1 0.02169 -0.20068 0.21136 -0.00102 2 37 1 0.00643 -0.05945 0.06273 -0.00022 3 37 1 0.04738 -0.44022 0.46546 -0.00187 1 38 6 0.00014 0.00051 0.00257 0.00012 2 38 6 -0.00002 -0.00005 0.00075 -0.00049 3 38 6 0.00025 -0.00285 0.00020 -0.00012 1 39 1 0.00822 -0.21829 -0.20702 -0.00539 2 39 1 0.00343 -0.08978 -0.08527 -0.00166 3 39 1 0.01830 -0.48900 -0.46556 -0.01166 1 40 1 -0.04251 0.26433 -0.27647 0.00611 2 40 1 -0.00683 0.04173 -0.04347 0.00104 3 40 1 0.06380 -0.39471 0.41477 -0.00932 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 -- -94.5422 -77.5321 -27.4994 Red. masses -- 1.9134 1.8839 2.5814 Frc consts -- 0.0101 0.0067 0.0012 IR Inten -- 0.0285 0.1030 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 -0.02 0.02 0.04 0.03 -0.04 -0.07 2 1 -0.05 0.05 0.06 -0.07 0.07 0.05 0.11 -0.19 -0.08 3 1 0.01 0.00 0.10 0.01 0.02 0.10 -0.02 0.01 -0.21 4 6 0.01 -0.01 0.01 -0.02 0.00 -0.02 0.01 0.04 0.11 5 1 0.02 -0.04 0.01 -0.04 -0.05 -0.01 0.07 0.17 0.09 6 1 0.01 -0.01 0.01 -0.02 -0.01 -0.05 0.00 0.05 0.19 7 6 0.02 0.03 -0.04 0.01 0.05 -0.06 -0.05 -0.05 0.19 8 1 0.07 0.12 -0.04 0.18 0.24 -0.06 -0.13 -0.20 0.18 9 1 0.00 0.00 -0.14 -0.06 0.01 -0.29 -0.04 -0.01 0.35 10 6 0.00 -0.01 0.03 -0.05 -0.07 0.15 -0.01 -0.03 0.06 11 1 0.00 0.05 0.17 0.02 0.03 0.44 -0.08 0.02 0.08 12 1 -0.05 -0.16 0.04 -0.20 -0.35 0.17 0.08 -0.10 0.07 13 6 0.03 0.05 -0.10 0.00 0.03 -0.05 -0.01 0.03 -0.10 14 1 -0.01 -0.01 -0.28 0.02 -0.06 -0.22 0.01 -0.02 -0.20 15 1 0.12 0.23 -0.11 0.03 0.23 -0.06 -0.04 0.18 -0.11 16 6 0.00 -0.04 0.01 -0.01 0.03 -0.03 0.01 -0.03 -0.15 17 1 -0.04 -0.06 -0.01 0.01 0.04 -0.06 -0.02 0.00 -0.31 18 1 -0.06 -0.10 0.01 -0.01 -0.01 -0.03 0.06 -0.19 -0.15 19 6 0.14 -0.10 0.11 -0.04 0.06 -0.02 0.01 0.02 -0.04 20 1 0.38 -0.23 -0.05 -0.13 0.14 0.05 0.07 0.05 -0.06 21 1 0.20 -0.12 0.42 -0.07 0.06 -0.15 0.04 0.06 0.01 22 6 -0.09 0.01 0.00 0.08 0.00 0.04 -0.07 0.00 0.01 23 1 -0.21 0.16 0.15 0.15 -0.07 -0.04 -0.15 -0.03 0.07 24 1 -0.18 0.00 -0.19 0.13 0.01 0.15 -0.11 0.00 -0.07 25 6 -0.05 -0.03 -0.03 0.06 0.01 0.04 0.02 0.01 0.09 26 1 -0.08 -0.04 -0.02 0.11 -0.02 0.03 0.12 0.03 0.07 27 1 -0.05 -0.07 -0.05 0.05 0.06 0.08 0.00 -0.01 0.19 28 6 0.00 0.00 -0.04 0.00 0.01 -0.02 0.00 0.01 0.06 29 1 0.00 -0.03 -0.07 -0.02 0.00 -0.05 0.03 0.01 0.08 30 1 0.02 0.02 -0.05 -0.01 0.06 -0.03 -0.05 0.01 0.08 31 6 -0.01 0.02 -0.02 0.00 -0.03 -0.03 0.00 0.02 0.00 32 6 -0.02 0.01 -0.01 0.00 -0.09 -0.02 0.04 -0.02 -0.01 33 6 0.01 0.03 -0.01 0.00 0.01 -0.02 -0.03 0.06 -0.02 34 6 -0.03 0.01 0.01 -0.01 -0.07 0.00 0.05 -0.04 -0.04 35 1 -0.04 0.00 -0.02 0.00 -0.13 -0.02 0.07 -0.06 0.01 36 6 0.01 0.02 0.01 0.00 0.03 -0.01 -0.03 0.05 -0.05 37 1 0.02 0.03 -0.01 0.01 0.05 -0.03 -0.06 0.09 -0.01 38 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.02 -0.01 -0.06 39 1 -0.04 0.00 0.02 -0.01 -0.10 0.00 0.08 -0.08 -0.05 40 1 0.02 0.03 0.02 0.00 0.07 0.00 -0.05 0.07 -0.06 4 5 6 A A A Frequencies -- 87.1667 97.2168 110.7136 Red. masses -- 2.6995 3.5728 3.4167 Frc consts -- 0.0121 0.0199 0.0247 IR Inten -- 0.0939 0.0416 0.0991 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.12 -0.07 0.04 -0.04 -0.05 0.01 -0.02 2 1 0.15 -0.08 -0.15 -0.06 0.01 -0.03 -0.03 -0.03 -0.02 3 1 -0.02 0.01 -0.24 -0.09 0.02 -0.05 -0.05 0.04 -0.06 4 6 -0.05 0.01 -0.06 0.02 0.05 0.00 -0.07 0.04 0.04 5 1 -0.18 0.05 -0.04 0.02 0.10 0.00 -0.08 0.08 0.04 6 1 -0.04 0.02 -0.16 0.04 -0.02 0.01 -0.06 0.03 0.03 7 6 -0.01 -0.02 0.07 0.08 0.09 0.02 -0.05 0.02 0.09 8 1 0.11 -0.04 0.06 0.10 0.08 0.02 -0.16 -0.11 0.09 9 1 -0.06 -0.01 0.03 0.11 0.08 0.02 0.02 0.04 0.24 10 6 -0.05 -0.05 0.20 0.09 0.11 0.03 -0.01 0.12 -0.04 11 1 -0.04 0.02 0.37 0.10 0.09 -0.01 -0.08 0.12 -0.10 12 1 -0.14 -0.22 0.21 0.10 0.15 0.02 0.07 0.14 -0.05 13 6 0.00 0.03 0.06 0.04 0.07 0.05 0.00 0.14 -0.09 14 1 0.02 -0.04 -0.05 0.00 0.11 0.09 -0.04 0.12 -0.19 15 1 -0.01 0.16 0.05 -0.02 0.03 0.05 0.07 0.23 -0.09 16 6 0.01 0.01 0.03 0.06 -0.03 -0.02 -0.03 0.07 0.02 17 1 -0.02 0.00 0.03 -0.03 -0.06 -0.05 -0.07 0.04 0.06 18 1 0.04 0.02 0.03 0.12 -0.04 -0.03 -0.11 0.08 0.02 19 6 0.02 -0.03 -0.02 0.11 -0.09 -0.06 0.09 0.00 0.07 20 1 0.01 -0.07 -0.03 0.13 -0.11 -0.07 0.15 0.04 0.05 21 1 0.01 -0.05 -0.01 0.09 -0.14 -0.03 0.06 -0.08 0.11 22 6 0.03 0.01 -0.08 0.13 -0.08 -0.08 0.15 -0.01 0.08 23 1 0.08 0.07 -0.10 0.23 -0.05 -0.14 0.21 -0.03 0.03 24 1 0.04 -0.01 -0.03 0.16 -0.14 0.03 0.18 -0.01 0.14 25 6 -0.06 0.02 -0.13 -0.02 -0.02 -0.08 0.11 0.00 0.05 26 1 -0.24 0.07 -0.10 -0.15 0.05 -0.07 0.19 -0.07 0.05 27 1 -0.04 -0.01 -0.30 -0.01 0.04 -0.22 0.10 0.10 0.12 28 6 0.01 0.00 0.03 -0.06 -0.10 0.11 -0.01 -0.01 -0.06 29 1 0.02 0.05 0.10 -0.04 0.02 0.28 -0.08 -0.03 -0.14 30 1 0.04 -0.13 0.04 -0.11 -0.29 0.16 -0.01 0.10 -0.08 31 6 0.01 0.03 0.04 -0.06 -0.09 0.06 -0.02 -0.10 -0.04 32 6 0.02 0.13 0.03 -0.01 -0.12 0.04 -0.05 0.00 -0.04 33 6 0.00 -0.08 0.03 -0.11 0.02 0.02 0.02 -0.20 -0.02 34 6 0.03 0.10 -0.01 -0.02 -0.04 -0.01 -0.06 0.04 -0.02 35 1 0.03 0.22 0.04 0.03 -0.19 0.06 -0.07 0.07 -0.05 36 6 0.01 -0.10 -0.01 -0.12 0.11 -0.02 0.01 -0.16 -0.01 37 1 -0.01 -0.15 0.05 -0.15 0.05 0.04 0.04 -0.28 -0.02 38 6 0.03 -0.02 -0.03 -0.08 0.06 -0.03 -0.04 -0.02 -0.02 39 1 0.05 0.16 -0.03 0.01 -0.08 -0.02 -0.09 0.13 -0.03 40 1 0.00 -0.18 -0.02 -0.17 0.19 -0.04 0.03 -0.23 0.00 7 8 9 A A A Frequencies -- 137.2595 162.4845 210.7421 Red. masses -- 2.9278 2.3367 2.2058 Frc consts -- 0.0325 0.0363 0.0577 IR Inten -- 0.1059 0.2924 0.2207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.01 -0.02 -0.01 -0.02 0.02 0.01 2 1 -0.05 0.01 0.00 0.01 -0.12 0.00 -0.08 -0.05 0.03 3 1 -0.04 0.00 0.02 -0.02 -0.03 -0.05 0.02 0.06 0.02 4 6 0.06 0.02 0.00 0.11 0.02 0.10 0.08 0.07 0.11 5 1 0.07 0.04 0.00 0.34 0.10 0.05 0.33 0.13 0.06 6 1 0.08 -0.04 0.02 0.09 0.03 0.34 0.06 0.05 0.37 7 6 0.12 0.07 0.00 -0.01 -0.02 -0.01 0.00 0.08 -0.05 8 1 0.20 0.15 0.00 -0.07 0.03 0.00 0.03 0.27 -0.04 9 1 0.10 0.05 -0.11 -0.04 -0.01 -0.02 -0.05 0.05 -0.21 10 6 0.10 0.01 0.09 0.01 -0.10 -0.06 -0.01 -0.03 0.01 11 1 0.16 -0.01 0.10 0.02 -0.07 0.02 0.04 -0.03 0.07 12 1 0.06 0.01 0.09 0.02 -0.19 -0.05 -0.06 -0.08 0.01 13 6 0.02 -0.05 0.09 0.02 -0.07 -0.11 0.00 -0.02 0.02 14 1 0.01 0.00 0.19 -0.01 -0.11 -0.24 0.03 -0.03 0.05 15 1 -0.10 -0.10 0.10 0.15 0.03 -0.13 0.02 -0.06 0.02 16 6 0.07 -0.12 -0.08 -0.03 -0.02 0.07 -0.01 0.06 0.06 17 1 0.03 -0.06 -0.33 0.05 -0.03 0.22 0.03 0.03 0.21 18 1 0.22 -0.33 -0.08 -0.18 0.09 0.07 -0.05 0.22 0.05 19 6 -0.03 -0.01 -0.01 -0.04 -0.01 0.06 0.00 0.01 -0.05 20 1 -0.08 0.05 0.04 -0.13 0.05 0.12 0.03 -0.07 -0.09 21 1 -0.01 0.08 -0.08 -0.08 -0.03 -0.08 0.01 0.00 0.03 22 6 -0.06 -0.06 0.08 0.10 -0.04 0.07 -0.09 0.05 -0.10 23 1 -0.08 -0.11 0.08 0.27 -0.05 -0.07 -0.24 0.06 0.03 24 1 -0.06 -0.06 0.07 0.18 -0.06 0.26 -0.16 0.08 -0.26 25 6 -0.01 -0.06 0.11 -0.04 -0.02 -0.03 0.04 0.05 0.01 26 1 0.12 -0.12 0.09 -0.19 -0.05 0.00 0.15 0.12 -0.02 27 1 -0.02 -0.04 0.23 -0.03 0.02 -0.18 0.02 0.02 0.14 28 6 -0.04 -0.02 -0.05 -0.02 -0.03 0.01 -0.01 0.00 0.07 29 1 -0.03 -0.10 -0.14 0.01 -0.02 0.04 0.00 0.08 0.17 30 1 -0.04 0.11 -0.07 -0.02 -0.07 0.02 -0.08 -0.09 0.11 31 6 -0.03 0.00 -0.05 -0.02 0.02 0.00 0.00 -0.05 0.01 32 6 -0.06 0.11 -0.05 -0.02 0.09 -0.01 0.02 -0.03 -0.01 33 6 -0.01 -0.07 -0.03 -0.03 0.04 -0.01 -0.02 -0.12 -0.01 34 6 -0.07 0.14 -0.04 -0.02 0.09 -0.03 0.02 -0.02 -0.04 35 1 -0.08 0.18 -0.06 -0.01 0.11 0.00 0.04 -0.01 0.00 36 6 -0.01 -0.04 -0.02 -0.03 0.06 -0.03 -0.01 -0.09 -0.04 37 1 0.02 -0.14 -0.04 -0.04 0.02 0.00 -0.03 -0.17 0.01 38 6 -0.04 0.06 -0.03 -0.02 0.05 -0.04 0.00 -0.02 -0.06 39 1 -0.10 0.22 -0.04 -0.01 0.11 -0.04 0.03 0.01 -0.06 40 1 0.01 -0.10 -0.02 -0.04 0.05 -0.04 -0.03 -0.13 -0.05 10 11 12 A A A Frequencies -- 229.3942 278.8935 280.7575 Red. masses -- 2.7793 2.7876 2.5042 Frc consts -- 0.0862 0.1277 0.1163 IR Inten -- 0.1819 0.0929 0.0533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 -0.06 0.12 0.02 -0.10 0.00 2 1 -0.03 0.06 0.02 -0.19 0.00 0.17 0.08 -0.14 -0.01 3 1 -0.04 -0.05 0.06 0.15 -0.02 0.27 -0.02 -0.10 -0.06 4 6 -0.03 -0.03 -0.04 -0.04 -0.09 0.07 0.02 -0.09 0.00 5 1 -0.08 -0.06 -0.03 0.01 -0.16 0.07 -0.09 -0.11 0.02 6 1 -0.04 0.01 -0.09 -0.05 -0.05 0.08 0.04 -0.14 -0.11 7 6 -0.07 -0.10 0.01 -0.04 0.00 -0.05 0.12 0.01 0.03 8 1 -0.06 -0.17 0.01 -0.02 0.15 -0.04 0.14 0.01 0.03 9 1 -0.10 -0.06 0.07 0.01 -0.06 -0.18 0.22 -0.04 0.01 10 6 -0.07 -0.10 0.02 -0.06 0.07 0.00 0.09 0.11 0.03 11 1 -0.10 -0.06 0.05 -0.07 0.06 -0.02 0.06 0.14 0.06 12 1 -0.09 -0.11 0.03 -0.10 0.11 0.00 0.11 0.05 0.04 13 6 0.02 -0.05 0.03 -0.06 0.06 0.06 0.02 0.12 -0.06 14 1 0.09 -0.08 0.05 -0.05 0.09 0.14 -0.11 0.11 -0.25 15 1 0.02 -0.08 0.03 -0.14 -0.02 0.06 0.13 0.29 -0.08 16 6 0.03 0.03 0.04 -0.03 -0.01 -0.04 -0.06 0.05 0.09 17 1 0.03 -0.02 0.21 -0.12 -0.02 -0.15 -0.04 -0.01 0.32 18 1 0.00 0.21 0.03 0.05 -0.11 -0.04 -0.18 0.28 0.08 19 6 0.08 -0.07 -0.08 0.05 -0.04 0.00 -0.12 -0.02 -0.06 20 1 0.13 -0.12 -0.12 0.11 -0.03 -0.03 -0.24 -0.01 0.00 21 1 0.08 -0.13 0.00 0.03 -0.11 0.06 -0.13 0.01 -0.18 22 6 0.05 -0.04 -0.10 0.08 -0.05 0.02 -0.09 -0.05 -0.05 23 1 -0.09 -0.09 0.00 0.15 -0.05 -0.05 -0.16 -0.12 -0.01 24 1 -0.01 -0.03 -0.23 0.10 -0.09 0.10 -0.10 -0.01 -0.09 25 6 0.17 0.00 0.07 -0.01 0.02 0.03 0.01 -0.07 0.03 26 1 0.47 0.03 0.01 -0.07 0.07 0.04 0.12 -0.04 0.01 27 1 0.13 0.08 0.36 0.00 0.04 -0.03 0.00 -0.10 0.14 28 6 0.01 -0.04 0.02 0.00 0.00 0.13 0.01 -0.06 0.02 29 1 0.02 0.00 0.08 0.18 0.06 0.34 0.07 -0.06 0.07 30 1 -0.08 -0.05 0.05 -0.17 -0.20 0.21 -0.03 -0.11 0.04 31 6 0.00 -0.02 -0.03 0.01 0.10 -0.06 0.01 0.01 -0.02 32 6 -0.04 0.06 -0.02 0.01 0.11 -0.07 -0.01 0.04 -0.01 33 6 -0.01 0.05 -0.02 0.00 0.07 -0.08 0.00 0.05 -0.02 34 6 -0.06 0.13 0.01 0.02 -0.01 -0.06 -0.02 0.02 0.01 35 1 -0.07 0.06 -0.04 -0.01 0.17 -0.08 -0.03 0.04 -0.03 36 6 -0.02 0.11 0.01 0.04 -0.05 -0.07 0.01 0.01 0.00 37 1 0.01 0.05 -0.03 -0.01 0.10 -0.08 0.01 0.06 -0.02 38 6 -0.05 0.08 0.02 0.04 -0.11 -0.05 0.00 -0.03 0.02 39 1 -0.09 0.17 0.01 0.03 -0.01 -0.07 -0.02 0.02 0.01 40 1 0.00 0.13 0.02 0.05 -0.09 -0.07 0.03 0.01 0.02 13 14 15 A A A Frequencies -- 298.2525 344.8180 362.7259 Red. masses -- 1.9528 2.7921 2.2701 Frc consts -- 0.1023 0.1956 0.1760 IR Inten -- 0.0834 0.0203 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.10 0.01 -0.09 -0.03 0.02 0.00 -0.08 2 1 -0.26 0.31 0.15 0.13 -0.20 -0.05 0.29 -0.14 -0.15 3 1 0.11 0.04 0.37 -0.11 -0.13 -0.15 -0.14 0.03 -0.35 4 6 -0.02 0.01 -0.06 0.04 -0.08 0.03 -0.02 0.06 -0.01 5 1 -0.18 -0.06 -0.03 0.21 -0.07 0.00 -0.10 0.09 0.00 6 1 0.00 0.01 -0.22 0.00 -0.03 0.19 -0.01 0.02 -0.07 7 6 0.01 -0.05 0.07 -0.05 -0.07 -0.08 0.02 0.07 0.01 8 1 -0.03 -0.24 0.06 -0.03 0.02 -0.07 0.02 0.10 0.01 9 1 0.00 0.01 0.25 -0.02 -0.10 -0.15 -0.01 0.07 -0.03 10 6 0.04 -0.04 0.00 -0.08 0.04 0.00 0.04 -0.03 -0.02 11 1 0.01 -0.03 -0.01 -0.14 0.07 0.01 0.09 -0.06 -0.02 12 1 0.09 -0.05 0.00 -0.17 0.07 0.00 0.08 -0.04 -0.02 13 6 0.06 -0.02 -0.04 0.00 0.09 0.06 -0.02 -0.07 -0.03 14 1 0.05 -0.06 -0.13 0.05 0.08 0.10 -0.02 -0.06 -0.01 15 1 0.12 0.05 -0.05 -0.04 0.04 0.06 -0.02 -0.08 -0.03 16 6 0.04 0.01 0.02 0.03 0.06 -0.04 -0.02 -0.03 0.00 17 1 0.10 0.03 0.04 -0.02 0.11 -0.28 0.02 -0.02 0.01 18 1 0.00 0.02 0.02 0.14 -0.16 -0.04 -0.06 -0.04 0.00 19 6 -0.03 0.06 0.02 -0.01 0.12 0.07 0.00 -0.01 0.03 20 1 -0.10 0.07 0.06 0.00 0.15 0.07 0.03 -0.02 0.01 21 1 -0.02 0.12 -0.05 0.01 0.17 0.06 0.00 -0.02 0.06 22 6 -0.05 0.04 0.02 -0.04 0.08 0.06 0.02 0.03 0.00 23 1 -0.05 0.06 0.03 -0.08 0.13 0.11 0.04 0.05 -0.01 24 1 -0.05 0.04 0.01 -0.05 0.16 -0.02 0.03 0.03 0.03 25 6 -0.05 0.00 -0.02 0.02 -0.06 -0.07 0.01 0.05 0.00 26 1 -0.16 0.03 0.00 -0.11 -0.08 -0.05 0.01 0.09 0.00 27 1 -0.04 -0.06 -0.11 0.04 -0.14 -0.18 0.00 0.07 0.01 28 6 0.00 -0.04 0.09 0.06 -0.11 0.02 -0.03 0.00 0.08 29 1 0.09 0.05 0.28 0.08 -0.01 0.18 0.13 0.11 0.34 30 1 -0.13 -0.22 0.16 0.00 -0.28 0.07 -0.24 -0.21 0.18 31 6 0.01 -0.04 -0.04 0.05 -0.12 -0.02 -0.01 0.03 -0.11 32 6 0.01 -0.03 -0.05 0.00 -0.06 -0.01 -0.05 -0.07 -0.08 33 6 0.02 -0.06 -0.04 0.04 -0.03 -0.03 0.05 0.06 -0.07 34 6 -0.01 0.02 -0.05 -0.04 0.11 0.02 -0.08 0.01 0.06 35 1 0.01 -0.04 -0.05 -0.03 -0.10 -0.03 -0.12 -0.18 -0.13 36 6 0.02 -0.01 -0.04 0.00 0.08 0.01 0.07 -0.07 0.09 37 1 0.04 -0.09 -0.05 0.05 -0.05 -0.03 0.14 0.12 -0.11 38 6 0.00 0.05 -0.03 -0.04 0.07 0.02 0.00 0.00 0.10 39 1 -0.03 0.06 -0.05 -0.06 0.16 0.02 -0.18 0.02 0.11 40 1 0.02 -0.02 -0.04 0.04 0.10 0.03 0.18 -0.15 0.15 16 17 18 A A A Frequencies -- 387.9463 420.4749 431.1695 Red. masses -- 3.0546 2.9991 3.0239 Frc consts -- 0.2709 0.3124 0.3312 IR Inten -- 0.0170 0.0340 0.0248 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.03 0.11 0.02 0.01 0.08 0.00 -0.01 2 1 0.10 0.01 -0.05 0.01 0.14 0.03 0.18 -0.02 -0.04 3 1 0.00 0.07 -0.11 0.10 -0.11 0.17 0.01 -0.02 -0.09 4 6 -0.02 0.06 0.01 0.19 -0.03 -0.08 0.05 0.01 -0.03 5 1 0.10 0.09 -0.01 0.35 -0.03 -0.11 0.06 0.00 -0.03 6 1 -0.05 0.12 0.12 0.14 0.05 0.10 0.04 0.04 -0.03 7 6 -0.10 -0.01 -0.04 0.04 -0.12 -0.03 0.01 -0.02 -0.01 8 1 -0.12 0.01 -0.04 0.05 -0.33 -0.04 0.01 -0.07 -0.02 9 1 -0.14 0.01 -0.04 0.05 -0.06 0.17 0.00 -0.01 0.03 10 6 -0.07 0.00 -0.02 -0.04 0.03 0.05 -0.01 0.01 0.01 11 1 -0.14 0.06 0.03 -0.08 0.07 0.08 -0.01 0.01 0.01 12 1 -0.15 0.00 -0.02 -0.12 0.02 0.05 -0.03 0.00 0.01 13 6 0.13 0.07 0.04 -0.08 0.07 0.04 -0.02 0.01 0.01 14 1 0.20 0.04 0.03 -0.11 0.09 0.03 -0.02 0.02 0.02 15 1 0.17 0.04 0.04 -0.13 0.10 0.04 -0.04 0.01 0.01 16 6 0.16 0.10 0.02 -0.10 0.00 -0.01 -0.02 0.01 -0.01 17 1 0.11 0.03 0.18 -0.16 -0.02 -0.02 -0.04 0.01 0.00 18 1 0.19 0.29 0.01 -0.06 -0.01 -0.01 -0.02 0.02 -0.01 19 6 0.08 0.02 -0.12 -0.01 -0.06 -0.03 0.00 -0.01 0.00 20 1 -0.04 0.08 -0.04 0.07 -0.09 -0.08 0.04 -0.01 -0.02 21 1 0.09 0.10 -0.25 -0.02 -0.14 0.08 0.00 -0.03 0.04 22 6 -0.04 -0.13 0.05 0.01 -0.03 -0.03 0.00 0.00 0.00 23 1 -0.02 -0.18 0.01 0.09 -0.05 -0.10 0.03 -0.01 -0.02 24 1 -0.08 -0.29 0.07 0.04 -0.10 0.08 0.00 -0.04 0.04 25 6 -0.16 -0.09 0.10 -0.07 0.08 0.04 -0.04 0.03 0.02 26 1 -0.25 -0.11 0.11 -0.04 0.11 0.04 -0.01 0.04 0.02 27 1 -0.14 -0.12 -0.02 -0.07 0.13 0.05 -0.04 0.06 0.05 28 6 -0.05 -0.04 0.00 -0.09 0.08 0.01 -0.07 0.00 0.02 29 1 0.03 -0.15 -0.10 -0.13 0.05 -0.05 -0.02 0.04 0.12 30 1 -0.04 0.07 -0.02 -0.10 0.17 -0.01 -0.17 -0.06 0.06 31 6 -0.02 0.04 -0.04 -0.05 -0.02 -0.02 -0.03 -0.02 -0.07 32 6 -0.01 -0.02 -0.03 0.02 -0.14 -0.03 -0.05 0.15 -0.08 33 6 0.02 0.04 -0.01 0.01 0.01 0.02 0.06 -0.20 -0.01 34 6 -0.01 -0.02 0.01 -0.01 0.08 -0.03 0.03 -0.18 0.03 35 1 -0.02 -0.06 -0.04 0.06 -0.26 0.00 -0.10 0.33 -0.10 36 6 0.04 -0.05 0.04 0.04 -0.05 0.04 -0.02 0.19 0.05 37 1 0.06 0.06 -0.03 0.06 0.04 -0.01 0.18 -0.42 -0.04 38 6 0.03 -0.01 0.03 0.04 0.09 0.01 0.03 0.04 0.06 39 1 -0.05 -0.04 0.03 -0.08 0.13 -0.01 0.01 -0.42 0.09 40 1 0.07 -0.09 0.05 0.04 -0.16 0.03 -0.05 0.39 0.05 19 20 21 A A A Frequencies -- 460.7742 479.9659 488.5715 Red. masses -- 1.9970 3.7326 2.6069 Frc consts -- 0.2498 0.5066 0.3666 IR Inten -- 0.0916 1.9561 0.2069 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.03 -0.20 -0.02 -0.04 0.06 -0.05 0.05 2 1 0.07 -0.12 0.02 -0.15 -0.06 -0.05 0.16 -0.22 0.03 3 1 0.00 -0.02 -0.04 -0.31 -0.13 -0.05 -0.01 0.01 -0.14 4 6 -0.03 -0.04 0.04 -0.01 -0.05 -0.01 -0.10 -0.05 0.10 5 1 -0.26 -0.11 0.08 0.13 0.03 -0.04 -0.32 -0.17 0.14 6 1 -0.01 -0.05 -0.20 0.01 -0.15 0.16 -0.10 0.02 -0.17 7 6 0.05 0.04 0.05 0.02 -0.04 0.00 -0.06 0.03 0.00 8 1 0.09 0.17 0.05 0.03 -0.09 -0.01 -0.07 0.27 0.01 9 1 0.06 -0.01 -0.10 0.05 -0.04 0.03 -0.03 -0.05 -0.21 10 6 0.04 -0.03 0.01 0.01 0.01 0.02 -0.01 0.02 -0.04 11 1 0.09 -0.06 0.01 -0.01 0.02 0.03 -0.05 0.02 -0.08 12 1 0.12 -0.08 0.01 -0.01 -0.01 0.02 0.01 0.08 -0.04 13 6 -0.07 -0.07 -0.03 -0.01 0.01 0.00 0.06 0.01 0.00 14 1 0.05 -0.02 0.22 -0.03 0.02 0.01 -0.04 -0.01 -0.17 15 1 -0.25 -0.25 -0.01 -0.02 0.01 0.00 0.21 0.12 -0.02 16 6 -0.07 0.13 -0.08 -0.02 -0.01 0.00 0.06 -0.12 0.07 17 1 0.01 0.08 0.20 -0.03 -0.04 0.08 0.02 -0.11 -0.04 18 1 -0.20 0.37 -0.08 -0.03 0.07 0.00 0.12 -0.20 0.07 19 6 0.07 0.04 -0.04 0.01 -0.05 -0.05 -0.03 -0.07 -0.01 20 1 0.28 0.07 -0.13 0.01 -0.05 -0.05 -0.20 -0.12 0.05 21 1 0.08 -0.05 0.17 0.00 -0.07 -0.04 -0.04 0.00 -0.15 22 6 0.00 -0.01 0.05 0.00 -0.05 0.00 -0.01 -0.01 -0.05 23 1 0.01 -0.03 0.03 0.03 -0.09 -0.04 0.04 -0.01 -0.09 24 1 -0.02 -0.08 0.06 0.00 -0.12 0.05 0.00 -0.07 0.02 25 6 -0.07 -0.01 0.04 -0.04 0.03 0.06 -0.05 0.10 0.03 26 1 -0.21 -0.02 0.07 -0.26 0.12 0.09 -0.04 0.16 0.02 27 1 -0.05 -0.04 -0.10 -0.01 -0.14 -0.16 -0.05 0.09 0.03 28 6 -0.01 0.00 0.00 0.19 0.15 0.06 -0.04 0.10 0.02 29 1 -0.05 -0.05 -0.09 0.27 0.03 -0.03 -0.13 0.08 -0.06 30 1 0.02 0.10 -0.02 0.17 0.23 0.05 -0.04 0.21 0.00 31 6 0.01 -0.07 0.00 0.14 0.14 -0.02 0.00 -0.07 0.00 32 6 0.03 -0.04 -0.01 0.03 -0.04 0.04 0.06 -0.07 -0.02 33 6 0.01 -0.02 0.00 0.07 -0.09 -0.08 0.03 -0.07 0.00 34 6 0.01 0.06 -0.03 -0.01 -0.03 0.07 0.02 0.09 -0.04 35 1 0.04 -0.03 0.00 -0.07 -0.17 -0.04 0.09 -0.09 0.00 36 6 0.00 0.05 -0.02 0.01 0.02 -0.05 0.01 0.08 -0.02 37 1 0.01 -0.02 -0.01 0.04 -0.27 -0.04 0.06 -0.11 0.00 38 6 0.02 0.03 -0.02 -0.18 0.14 0.00 0.03 0.07 -0.02 39 1 -0.01 0.12 -0.03 0.09 -0.15 0.05 0.01 0.14 -0.05 40 1 -0.01 0.06 -0.03 0.15 -0.04 0.03 -0.01 0.08 -0.04 22 23 24 A A A Frequencies -- 579.8860 655.1341 675.7711 Red. masses -- 2.2340 6.5555 1.9973 Frc consts -- 0.4426 1.6577 0.5374 IR Inten -- 11.5675 0.0301 2.4323 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.04 0.00 -0.01 -0.03 0.14 0.00 0.04 2 1 0.10 -0.12 0.04 0.08 -0.08 -0.05 0.14 -0.04 0.04 3 1 -0.05 -0.04 -0.06 -0.05 0.01 -0.13 0.12 0.00 0.01 4 6 0.01 -0.03 0.04 0.00 0.02 -0.02 0.07 0.04 -0.01 5 1 -0.18 -0.15 0.08 0.02 0.03 -0.03 -0.12 -0.08 0.04 6 1 0.01 0.03 -0.18 0.00 0.00 -0.01 0.06 0.14 -0.22 7 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 0.00 8 1 0.00 0.10 0.01 -0.02 -0.06 -0.01 -0.03 0.02 0.01 9 1 -0.01 -0.04 -0.09 0.00 0.03 0.05 -0.05 0.04 0.01 10 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 11 1 -0.04 0.01 -0.02 0.02 0.01 0.03 -0.04 0.00 -0.01 12 1 0.01 0.00 -0.01 -0.03 -0.02 0.00 -0.03 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 14 1 0.03 0.01 0.04 0.00 0.00 0.00 -0.03 0.01 0.00 15 1 -0.02 -0.03 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 16 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 17 1 0.01 0.03 -0.03 0.00 0.00 0.00 -0.03 -0.04 0.03 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 19 6 0.00 0.02 0.02 0.00 0.00 0.00 0.03 -0.02 -0.01 20 1 0.01 0.04 0.03 0.01 -0.02 -0.01 -0.15 0.13 0.12 21 1 0.00 0.02 0.01 0.00 0.00 0.02 -0.03 -0.03 -0.26 22 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.05 -0.01 0.02 23 1 0.01 0.02 0.02 0.02 -0.01 -0.03 -0.23 0.06 0.26 24 1 0.02 0.04 -0.01 0.00 -0.03 0.04 -0.10 0.05 -0.34 25 6 0.02 -0.05 -0.04 -0.01 0.02 0.02 0.07 -0.02 0.02 26 1 0.22 -0.14 -0.07 0.01 0.04 0.01 -0.31 0.03 0.09 27 1 0.00 0.06 0.15 -0.01 0.01 0.04 0.12 -0.14 -0.35 28 6 -0.05 -0.07 -0.05 0.00 0.00 0.03 0.12 0.05 0.05 29 1 0.06 -0.03 0.08 0.04 0.05 0.12 0.08 0.00 -0.05 30 1 -0.04 -0.22 -0.02 -0.05 -0.09 0.06 0.11 0.18 0.03 31 6 -0.06 0.19 0.01 0.00 -0.01 0.11 -0.01 0.02 0.00 32 6 0.01 -0.02 0.01 -0.29 -0.03 0.19 -0.09 -0.02 -0.01 33 6 -0.02 -0.01 0.05 0.26 0.04 0.22 -0.08 -0.02 -0.02 34 6 0.02 -0.03 -0.04 -0.25 -0.09 -0.22 -0.09 -0.02 -0.03 35 1 0.12 -0.35 0.06 -0.20 0.06 0.25 -0.12 -0.01 -0.04 36 6 0.00 -0.04 0.00 0.28 0.08 -0.19 -0.08 -0.01 0.00 37 1 0.03 -0.33 0.07 0.14 0.00 0.28 -0.11 -0.03 0.00 38 6 -0.03 0.19 -0.04 0.01 -0.02 -0.11 0.01 0.00 0.00 39 1 0.12 -0.36 -0.03 -0.12 -0.08 -0.27 -0.13 -0.07 0.00 40 1 0.03 -0.41 -0.01 0.17 0.12 -0.26 -0.11 -0.08 -0.03 25 26 27 A A A Frequencies -- 709.6420 719.9234 735.1483 Red. masses -- 1.4329 1.2479 2.7078 Frc consts -- 0.4252 0.3811 0.8622 IR Inten -- 1.8329 1.9697 2.9450 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.01 -0.03 0.02 -0.03 0.02 -0.03 -0.05 2 1 0.06 -0.01 0.02 -0.05 0.07 -0.03 -0.12 0.17 -0.02 3 1 0.07 0.01 0.01 -0.03 -0.02 0.02 0.20 0.03 0.15 4 6 0.04 0.03 0.00 0.00 -0.01 -0.01 -0.04 0.00 -0.03 5 1 -0.08 -0.02 0.02 0.04 0.06 -0.02 0.14 0.16 -0.07 6 1 0.03 0.08 -0.13 0.00 -0.01 0.06 -0.06 0.01 0.18 7 6 0.00 0.00 0.01 0.01 -0.05 0.03 -0.01 0.00 0.02 8 1 0.04 0.09 0.01 0.24 0.21 0.03 0.12 0.09 0.02 9 1 -0.09 0.01 -0.08 -0.11 -0.09 -0.28 -0.03 -0.03 -0.11 10 6 -0.01 -0.04 0.00 -0.01 -0.04 0.05 0.01 0.01 0.04 11 1 -0.02 -0.11 -0.18 -0.10 -0.20 -0.42 -0.02 -0.05 -0.13 12 1 0.07 0.17 -0.02 0.25 0.43 0.01 0.13 0.15 0.02 13 6 0.03 0.00 0.04 -0.03 -0.02 0.03 -0.02 -0.02 -0.01 14 1 0.05 -0.10 -0.16 -0.01 -0.16 -0.26 -0.01 -0.04 -0.04 15 1 0.15 0.18 0.02 0.03 0.30 0.00 -0.07 0.06 -0.01 16 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.01 -0.02 -0.01 17 1 -0.01 0.09 -0.13 -0.02 0.02 -0.02 0.03 -0.04 0.10 18 1 0.14 -0.04 0.00 0.01 0.00 0.00 -0.07 0.08 -0.01 19 6 -0.06 0.02 -0.01 0.02 0.01 -0.01 0.04 0.00 0.00 20 1 0.23 -0.21 -0.22 -0.01 0.08 0.03 -0.06 0.11 0.08 21 1 0.02 -0.01 0.38 -0.01 -0.04 -0.08 0.02 0.02 -0.14 22 6 -0.05 0.00 -0.02 0.03 0.00 0.00 0.01 -0.01 0.03 23 1 0.22 -0.19 -0.30 -0.09 0.04 0.11 -0.03 0.07 0.09 24 1 0.12 0.00 0.36 -0.04 0.00 -0.16 -0.04 -0.04 -0.06 25 6 0.00 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.03 26 1 0.08 0.03 -0.01 -0.09 0.00 0.03 0.14 -0.11 -0.05 27 1 -0.01 -0.11 0.09 0.01 0.03 -0.09 -0.03 0.05 0.12 28 6 0.08 0.01 0.00 -0.03 -0.02 0.01 0.00 0.02 -0.05 29 1 0.11 0.00 0.01 -0.06 -0.03 -0.04 0.17 0.06 0.13 30 1 0.08 -0.01 0.01 -0.02 0.05 0.00 -0.04 -0.18 0.00 31 6 0.02 0.02 0.00 -0.01 -0.03 0.00 -0.02 0.20 -0.01 32 6 -0.04 -0.02 0.02 0.00 0.02 -0.01 0.00 -0.12 0.02 33 6 -0.04 -0.02 -0.02 0.02 0.03 0.01 0.01 -0.12 0.02 34 6 -0.04 0.00 0.00 0.02 -0.02 0.00 -0.04 0.12 0.01 35 1 -0.08 -0.01 -0.01 0.01 0.05 0.00 0.02 -0.33 0.02 36 6 -0.05 0.00 -0.01 0.03 -0.02 0.01 -0.04 0.11 0.01 37 1 -0.09 0.00 -0.01 0.04 0.05 0.00 0.03 -0.26 0.04 38 6 0.00 -0.02 0.00 -0.01 0.04 0.00 0.06 -0.18 0.01 39 1 -0.06 0.01 0.01 0.02 -0.03 0.00 -0.07 0.20 0.01 40 1 -0.07 0.02 -0.02 0.04 -0.03 0.01 -0.11 0.29 -0.01 28 29 30 A A A Frequencies -- 789.1660 793.1556 808.8157 Red. masses -- 1.7474 2.2149 1.6919 Frc consts -- 0.6412 0.8210 0.6521 IR Inten -- 4.9545 1.6683 12.9846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.04 0.05 -0.02 0.03 0.04 -0.06 0.01 2 1 0.01 -0.14 0.03 0.04 -0.09 0.04 -0.03 0.04 0.02 3 1 -0.06 -0.03 -0.03 -0.02 -0.11 0.03 0.10 -0.04 0.09 4 6 0.04 0.02 -0.01 0.11 0.03 -0.02 -0.03 0.00 -0.03 5 1 -0.05 -0.10 0.01 -0.15 -0.07 0.04 0.15 0.00 -0.07 6 1 0.08 -0.08 -0.13 0.12 0.08 -0.29 -0.07 0.04 0.15 7 6 0.03 0.10 -0.03 -0.01 0.03 0.02 -0.04 0.06 -0.03 8 1 -0.18 -0.20 -0.03 -0.01 0.07 0.02 -0.06 -0.12 -0.03 9 1 0.05 0.20 0.31 -0.12 0.07 0.00 0.04 0.08 0.14 10 6 -0.02 -0.05 -0.04 -0.06 0.00 0.01 0.00 0.07 0.05 11 1 0.20 -0.15 0.00 -0.11 -0.02 -0.09 0.11 -0.02 -0.01 12 1 -0.16 -0.01 -0.03 -0.03 0.11 0.00 -0.08 0.16 0.05 13 6 -0.04 -0.03 0.06 -0.05 0.00 -0.01 -0.05 -0.07 0.00 14 1 -0.02 -0.18 -0.24 -0.05 0.00 -0.02 -0.15 -0.10 -0.19 15 1 0.20 0.21 0.03 -0.11 0.04 -0.01 -0.06 0.18 -0.01 16 6 -0.04 0.08 0.04 0.03 -0.04 -0.01 0.06 -0.10 -0.01 17 1 -0.09 0.15 -0.28 0.02 -0.10 0.16 0.17 -0.13 0.27 18 1 0.21 -0.19 0.04 -0.07 0.09 -0.01 -0.03 0.21 -0.02 19 6 0.02 0.03 -0.01 0.08 -0.01 0.00 0.02 0.03 -0.05 20 1 0.02 0.04 0.00 -0.11 0.13 0.13 0.11 -0.01 -0.10 21 1 -0.04 -0.10 -0.02 0.06 0.09 -0.24 0.10 0.15 0.06 22 6 0.05 -0.01 -0.04 -0.02 0.00 0.04 -0.03 0.05 0.03 23 1 -0.10 0.02 0.08 0.07 0.16 0.01 0.07 -0.01 -0.07 24 1 -0.03 -0.01 -0.21 -0.05 -0.16 0.07 0.03 0.05 0.15 25 6 -0.02 -0.01 0.04 -0.08 0.04 -0.04 0.01 0.02 0.01 26 1 -0.08 0.02 0.04 0.28 -0.06 -0.09 -0.05 0.02 0.02 27 1 -0.02 0.09 -0.04 -0.12 0.10 0.32 0.02 -0.03 -0.05 28 6 -0.07 -0.05 0.02 -0.02 0.01 -0.06 0.02 -0.03 0.00 29 1 -0.07 -0.15 -0.11 0.04 0.11 0.12 -0.07 -0.01 -0.03 30 1 -0.02 0.09 -0.02 -0.05 -0.23 -0.01 0.03 0.03 -0.01 31 6 0.01 0.04 0.00 0.07 -0.03 0.01 0.01 -0.07 0.00 32 6 0.02 -0.01 0.02 -0.01 0.00 0.11 -0.02 0.05 0.00 33 6 0.02 0.00 -0.03 -0.01 -0.02 -0.10 -0.01 0.05 -0.02 34 6 0.02 0.04 0.04 0.02 -0.02 0.11 -0.01 0.04 0.01 35 1 0.03 -0.13 0.02 -0.11 0.14 0.06 0.02 -0.27 0.01 36 6 0.02 0.04 -0.05 0.02 -0.04 -0.10 -0.01 0.03 -0.01 37 1 0.03 -0.18 -0.02 -0.14 0.18 -0.07 0.03 -0.25 0.00 38 6 -0.01 -0.06 0.00 -0.07 0.01 -0.01 0.01 -0.01 0.00 39 1 0.06 0.03 0.02 0.09 0.11 0.06 0.09 -0.36 0.03 40 1 0.08 -0.02 -0.01 0.06 0.11 -0.06 0.10 -0.31 0.03 31 32 33 A A A Frequencies -- 817.8565 845.7905 862.0594 Red. masses -- 1.6538 1.3171 2.2789 Frc consts -- 0.6517 0.5551 0.9978 IR Inten -- 10.1506 0.8178 0.2188 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.05 0.01 0.03 0.02 0.03 0.15 0.08 2 1 -0.11 0.18 -0.02 0.09 -0.02 0.00 0.35 -0.13 0.00 3 1 0.17 -0.04 0.17 -0.02 0.07 -0.07 -0.06 0.38 -0.35 4 6 0.00 0.02 -0.02 -0.01 0.01 0.00 -0.08 0.01 0.06 5 1 -0.04 0.18 -0.02 0.03 -0.03 0.00 0.08 -0.21 0.05 6 1 -0.01 0.06 0.00 -0.02 0.03 0.04 -0.12 0.11 0.13 7 6 -0.01 -0.03 0.06 0.00 -0.03 -0.02 0.03 -0.12 -0.10 8 1 0.10 0.22 0.06 0.04 -0.03 -0.02 0.09 -0.24 -0.11 9 1 -0.08 -0.08 -0.21 0.00 -0.03 -0.02 0.10 -0.12 0.00 10 6 0.01 -0.02 -0.02 0.01 0.01 0.01 0.08 0.00 0.04 11 1 -0.14 0.08 0.02 -0.02 0.01 -0.01 0.07 -0.01 0.00 12 1 0.15 -0.14 -0.02 0.02 0.03 0.01 0.00 0.07 0.03 13 6 0.05 0.05 -0.04 0.00 0.00 -0.01 0.03 0.01 0.02 14 1 0.11 0.14 0.22 0.00 0.02 0.02 0.01 0.00 -0.02 15 1 0.00 -0.24 -0.01 -0.04 0.00 0.00 -0.04 0.10 0.02 16 6 -0.02 0.03 0.01 0.00 -0.01 -0.01 -0.03 -0.01 -0.04 17 1 -0.06 0.06 -0.13 0.03 -0.02 0.05 0.01 -0.03 0.07 18 1 -0.04 -0.13 0.02 -0.05 0.03 -0.01 -0.08 0.09 -0.04 19 6 -0.03 -0.02 0.04 0.00 0.00 0.01 -0.03 -0.01 -0.01 20 1 -0.07 -0.06 0.04 0.01 0.00 0.00 0.05 0.02 -0.04 21 1 -0.06 -0.06 0.01 0.00 0.02 0.01 -0.04 -0.05 0.06 22 6 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 0.01 0.02 23 1 -0.01 0.01 -0.03 0.02 0.02 -0.02 -0.06 0.00 0.08 24 1 0.01 0.01 -0.06 0.01 0.02 0.01 0.00 0.08 -0.07 25 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.00 26 1 -0.05 0.09 0.02 0.02 0.02 -0.01 -0.06 -0.02 0.02 27 1 -0.01 0.05 -0.02 0.00 0.02 0.02 0.02 0.08 -0.08 28 6 -0.04 -0.04 0.03 -0.01 -0.02 0.01 -0.05 -0.02 0.00 29 1 -0.12 -0.10 -0.12 -0.03 -0.05 -0.04 -0.07 -0.02 -0.02 30 1 0.00 0.14 -0.02 0.04 0.03 -0.01 -0.05 0.02 -0.01 31 6 0.03 -0.04 0.00 0.00 0.02 0.02 0.02 0.02 0.00 32 6 -0.03 0.04 0.06 0.00 -0.07 0.01 -0.02 0.03 0.08 33 6 0.00 0.03 -0.07 -0.01 0.06 -0.03 -0.03 -0.04 -0.09 34 6 -0.02 0.04 0.08 0.02 -0.07 0.01 0.00 0.03 0.06 35 1 -0.05 -0.29 0.03 -0.09 0.44 -0.02 -0.03 -0.25 0.06 36 6 0.02 0.04 -0.06 -0.02 0.07 -0.04 0.02 -0.03 -0.09 37 1 0.01 -0.26 -0.04 0.05 -0.50 0.01 -0.14 0.10 -0.06 38 6 -0.01 -0.05 0.00 0.00 -0.02 0.02 0.01 -0.04 0.00 39 1 0.11 -0.29 0.08 -0.13 0.49 -0.03 0.10 -0.12 0.05 40 1 0.16 -0.22 0.01 0.13 -0.45 0.01 -0.02 0.19 -0.10 34 35 36 A A A Frequencies -- 877.6786 886.2982 901.3159 Red. masses -- 2.0735 1.8235 2.0763 Frc consts -- 0.9411 0.8440 0.9938 IR Inten -- 9.9959 4.0654 3.5924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.01 -0.04 -0.01 0.13 -0.06 -0.04 2 1 0.00 -0.02 0.00 -0.09 -0.01 0.01 -0.04 0.22 -0.01 3 1 0.02 0.08 -0.04 -0.01 -0.12 0.09 0.25 -0.12 0.21 4 6 -0.02 0.01 0.01 0.05 0.02 -0.01 -0.13 -0.04 -0.02 5 1 0.00 -0.01 0.01 -0.10 0.04 0.01 0.20 0.13 -0.09 6 1 -0.01 -0.04 0.03 0.07 0.01 -0.14 -0.22 0.13 0.32 7 6 0.02 0.01 -0.02 -0.03 0.02 0.02 -0.06 0.04 -0.01 8 1 -0.01 -0.07 -0.02 -0.08 0.09 0.02 -0.09 -0.02 -0.01 9 1 0.02 0.03 0.06 -0.09 0.04 -0.01 0.16 -0.04 0.03 10 6 0.02 -0.05 -0.02 -0.03 0.01 0.00 0.08 0.03 0.01 11 1 0.07 -0.09 -0.03 -0.08 0.05 0.02 0.26 -0.02 0.10 12 1 0.00 -0.01 -0.02 -0.06 0.02 0.00 0.05 -0.08 0.02 13 6 0.03 0.03 0.04 0.06 0.01 0.01 0.00 -0.05 0.01 14 1 0.13 -0.05 -0.02 0.03 0.03 0.01 -0.01 -0.09 -0.09 15 1 0.10 0.06 0.03 0.05 -0.01 0.01 0.12 0.02 0.00 16 6 -0.05 0.08 -0.02 0.02 -0.04 -0.04 -0.02 0.05 0.01 17 1 -0.17 0.05 -0.11 0.05 -0.08 0.13 0.01 0.11 -0.14 18 1 0.07 -0.01 -0.02 0.04 0.17 -0.05 0.09 -0.08 0.01 19 6 0.00 -0.06 -0.01 -0.09 -0.02 -0.05 -0.01 0.01 0.00 20 1 -0.03 0.08 0.05 0.16 -0.12 -0.19 0.04 0.03 -0.01 21 1 -0.05 -0.14 -0.09 -0.02 -0.01 0.25 -0.05 -0.10 0.03 22 6 -0.04 -0.10 0.10 0.00 -0.02 0.08 0.02 -0.04 -0.01 23 1 -0.08 -0.07 0.14 -0.17 -0.27 0.14 -0.08 -0.03 0.07 24 1 -0.10 -0.19 0.01 0.02 0.24 -0.03 -0.02 -0.03 -0.11 25 6 0.02 0.03 -0.07 0.12 -0.01 -0.01 -0.01 -0.02 0.00 26 1 0.10 -0.17 -0.06 -0.26 -0.16 0.07 0.00 -0.06 0.00 27 1 0.01 -0.07 0.03 0.16 0.08 -0.38 -0.01 0.04 0.01 28 6 0.03 0.15 -0.08 -0.10 0.03 -0.03 -0.02 0.02 -0.02 29 1 0.01 0.45 0.31 -0.14 0.16 0.11 0.05 0.04 0.06 30 1 -0.13 -0.25 0.04 -0.23 -0.03 0.01 -0.07 -0.07 0.01 31 6 0.00 -0.11 0.00 -0.03 0.04 -0.01 0.01 0.01 0.00 32 6 0.00 0.03 0.00 0.02 -0.02 0.04 -0.03 -0.05 0.06 33 6 -0.01 0.05 0.02 0.02 -0.01 -0.01 -0.01 -0.03 -0.05 34 6 0.00 0.03 -0.01 0.04 -0.01 0.05 0.01 -0.03 0.04 35 1 0.04 -0.07 0.03 0.01 0.05 0.04 -0.13 0.36 0.02 36 6 -0.03 0.05 0.01 0.04 0.00 -0.03 0.01 -0.03 -0.03 37 1 0.03 -0.21 0.03 0.02 0.00 -0.01 -0.09 0.27 -0.05 38 6 0.02 -0.03 0.00 -0.03 0.00 -0.01 -0.02 0.13 -0.01 39 1 0.07 -0.19 0.00 0.05 0.18 0.02 0.01 0.05 0.03 40 1 0.06 -0.37 0.03 0.04 0.12 -0.02 0.02 -0.01 -0.02 37 38 39 A A A Frequencies -- 931.1052 956.4540 962.9661 Red. masses -- 2.1865 1.3555 1.3543 Frc consts -- 1.1168 0.7306 0.7399 IR Inten -- 0.2106 0.0084 0.1082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.09 -0.01 0.01 0.00 0.03 -0.01 0.00 2 1 0.08 -0.20 0.07 -0.01 -0.01 0.00 0.01 0.02 0.00 3 1 -0.13 -0.13 -0.04 -0.01 0.03 -0.02 0.02 -0.05 0.03 4 6 0.00 0.04 -0.08 0.01 0.01 0.01 -0.02 -0.01 0.00 5 1 0.18 -0.13 -0.10 -0.03 0.00 0.02 0.03 0.02 -0.01 6 1 -0.04 0.11 0.06 0.02 -0.02 -0.04 -0.03 0.03 0.03 7 6 -0.07 0.08 -0.04 0.01 -0.01 0.00 -0.01 0.01 0.00 8 1 0.07 -0.17 -0.05 0.00 0.00 0.00 -0.03 0.00 0.00 9 1 -0.22 0.21 0.15 0.00 0.00 -0.01 0.03 0.00 0.01 10 6 0.01 0.01 0.10 -0.01 -0.01 0.00 0.01 0.00 0.00 11 1 -0.03 -0.09 -0.15 -0.02 0.00 -0.01 0.05 -0.01 0.01 12 1 0.13 0.27 0.08 -0.03 0.01 0.00 0.01 0.00 0.01 13 6 0.11 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 0.39 -0.07 0.13 0.00 0.01 0.00 0.02 -0.02 -0.01 15 1 -0.19 -0.03 -0.02 -0.01 0.01 0.00 0.01 0.01 0.00 16 6 0.01 0.05 -0.09 0.00 -0.01 0.00 0.00 0.02 0.00 17 1 0.12 0.05 0.05 0.00 -0.02 0.02 -0.01 0.02 -0.02 18 1 -0.28 0.06 -0.07 -0.01 0.02 -0.01 0.00 -0.01 0.00 19 6 -0.06 -0.05 0.12 0.00 0.00 0.00 0.01 -0.01 0.01 20 1 -0.10 -0.01 0.15 0.01 0.00 -0.01 -0.02 0.02 0.03 21 1 -0.10 -0.08 0.02 0.00 0.01 0.01 0.00 -0.01 -0.02 22 6 0.00 -0.06 -0.04 0.00 0.01 0.00 -0.01 -0.02 0.01 23 1 0.01 0.03 -0.02 0.00 0.01 0.00 0.01 0.00 -0.01 24 1 0.01 0.00 -0.04 0.00 0.02 0.00 -0.02 -0.06 0.02 25 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 26 1 0.09 0.10 -0.06 0.00 0.01 0.00 0.03 0.01 -0.02 27 1 -0.01 -0.02 0.06 0.00 0.02 0.01 0.00 -0.04 0.02 28 6 -0.01 0.02 0.05 -0.01 -0.01 0.00 0.01 0.01 0.00 29 1 -0.08 -0.03 -0.07 0.01 -0.02 -0.01 -0.04 0.05 0.01 30 1 0.06 0.14 0.01 0.00 0.00 0.00 0.02 0.01 0.00 31 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 32 6 0.03 0.00 -0.03 0.02 -0.11 0.00 -0.01 0.03 -0.01 33 6 0.01 -0.01 0.01 -0.01 0.05 -0.01 -0.02 0.11 -0.01 34 6 0.00 0.01 -0.02 -0.03 0.11 -0.01 0.01 -0.03 0.01 35 1 0.04 0.04 -0.02 -0.09 0.65 -0.03 0.01 -0.21 0.00 36 6 0.01 0.00 -0.01 0.01 -0.04 0.01 0.03 -0.11 0.00 37 1 -0.01 0.08 0.00 0.05 -0.23 0.01 0.09 -0.64 0.04 38 6 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.01 0.03 0.00 39 1 0.01 -0.06 -0.02 0.17 -0.63 0.04 -0.07 0.22 0.00 40 1 0.01 0.01 0.00 -0.05 0.22 0.00 -0.18 0.62 -0.06 40 41 42 A A A Frequencies -- 972.9108 994.4280 1019.9381 Red. masses -- 2.4918 1.7989 2.3040 Frc consts -- 1.3897 1.0481 1.4122 IR Inten -- 0.0529 0.3234 0.0798 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.04 -0.01 -0.05 0.11 0.00 -0.05 0.02 2 1 -0.16 0.00 0.01 0.17 -0.17 0.06 -0.02 -0.03 0.02 3 1 0.07 -0.08 0.11 -0.17 -0.08 -0.08 -0.02 -0.10 0.06 4 6 0.00 0.04 0.03 -0.02 0.04 -0.10 -0.02 0.06 -0.01 5 1 -0.14 0.09 0.05 0.21 -0.08 -0.13 -0.04 0.11 -0.01 6 1 0.00 0.09 -0.10 -0.07 0.15 0.11 -0.06 0.17 -0.01 7 6 -0.04 -0.01 -0.04 -0.05 0.02 0.02 -0.03 -0.03 -0.03 8 1 -0.24 0.04 -0.03 0.29 -0.07 0.00 -0.07 0.00 -0.03 9 1 -0.05 0.01 0.01 -0.24 0.09 -0.03 -0.10 -0.01 -0.04 10 6 0.08 -0.05 -0.01 0.04 -0.02 0.02 0.12 -0.10 -0.03 11 1 0.12 -0.05 0.03 -0.09 0.03 -0.03 0.17 -0.11 0.00 12 1 -0.09 0.01 -0.01 0.39 -0.15 0.01 0.16 -0.17 -0.03 13 6 0.12 0.05 0.10 -0.02 0.03 -0.04 -0.05 0.09 0.06 14 1 0.14 -0.01 -0.01 -0.12 0.15 0.10 -0.12 0.11 0.01 15 1 0.13 0.15 0.09 0.11 -0.21 -0.03 -0.01 0.12 0.06 16 6 -0.10 -0.05 -0.09 -0.02 -0.01 0.09 -0.04 -0.02 0.01 17 1 -0.24 -0.18 0.14 -0.15 -0.01 -0.11 -0.29 -0.14 0.05 18 1 -0.07 0.21 -0.11 0.12 -0.16 0.08 0.03 0.04 0.01 19 6 -0.05 -0.09 -0.07 0.02 0.01 -0.09 0.08 0.01 -0.03 20 1 0.06 0.09 -0.06 0.00 -0.13 -0.12 -0.03 0.12 0.05 21 1 -0.12 -0.24 -0.04 0.04 0.00 -0.03 0.13 0.19 -0.15 22 6 0.04 0.11 0.07 0.01 0.07 0.02 -0.07 0.02 0.04 23 1 0.01 0.32 0.16 -0.03 -0.07 0.02 0.14 0.10 -0.10 24 1 -0.02 0.10 -0.04 0.00 0.03 0.01 0.01 0.00 0.22 25 6 -0.08 0.09 0.04 -0.02 0.04 0.07 0.08 -0.08 -0.09 26 1 0.04 0.05 0.02 -0.13 -0.13 0.10 0.11 0.05 -0.10 27 1 -0.09 0.26 0.12 0.00 0.10 -0.07 0.07 -0.32 0.01 28 6 0.06 -0.10 -0.02 0.02 -0.04 -0.08 -0.05 0.03 0.10 29 1 0.16 -0.20 -0.08 0.15 0.01 0.08 -0.34 0.04 -0.09 30 1 0.17 -0.12 -0.04 -0.07 -0.20 -0.02 0.09 0.24 0.02 31 6 0.03 0.00 0.00 0.01 -0.01 0.00 -0.05 0.04 0.01 32 6 0.00 0.01 -0.02 0.02 0.00 0.00 0.02 -0.01 -0.06 33 6 0.01 0.01 0.02 -0.01 0.01 0.02 0.01 -0.02 0.02 34 6 -0.01 -0.02 -0.02 0.01 0.01 -0.02 0.00 0.01 0.05 35 1 -0.02 -0.02 -0.03 0.06 0.03 0.02 -0.01 0.03 -0.09 36 6 -0.02 -0.01 0.04 -0.01 -0.01 -0.01 0.04 0.01 -0.06 37 1 0.03 0.00 0.02 -0.04 -0.04 0.04 -0.05 0.08 0.04 38 6 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.03 0.00 0.01 39 1 -0.05 0.04 -0.02 0.04 -0.01 -0.04 -0.08 -0.02 0.09 40 1 -0.03 0.01 0.04 -0.06 0.03 -0.03 0.06 0.01 -0.06 43 44 45 A A A Frequencies -- 1031.4266 1038.8946 1041.2587 Red. masses -- 2.4438 2.2511 1.8105 Frc consts -- 1.5317 1.4315 1.1566 IR Inten -- 2.9809 0.2232 3.5535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.01 -0.02 -0.03 -0.02 0.02 0.01 -0.04 2 1 -0.22 -0.18 0.05 -0.18 -0.10 0.03 -0.08 0.04 -0.01 3 1 -0.01 -0.09 0.07 0.05 -0.01 0.05 0.14 0.10 0.02 4 6 0.05 0.11 0.04 0.00 0.04 0.03 -0.02 -0.03 0.04 5 1 -0.24 0.04 0.09 -0.10 -0.02 0.05 -0.01 -0.08 0.04 6 1 -0.01 0.39 -0.24 0.00 0.09 -0.09 0.01 -0.10 0.02 7 6 -0.07 -0.12 -0.08 -0.02 -0.02 -0.05 0.03 0.04 -0.03 8 1 -0.14 0.02 -0.07 -0.11 -0.06 -0.05 -0.07 -0.08 -0.02 9 1 -0.08 -0.13 -0.12 -0.06 0.02 0.02 0.06 0.06 0.10 10 6 0.12 0.07 0.04 0.07 -0.05 0.02 -0.02 -0.05 0.01 11 1 0.08 0.12 0.10 0.11 -0.09 -0.03 0.08 -0.15 -0.10 12 1 -0.01 0.01 0.05 0.04 0.03 0.01 -0.06 0.13 0.00 13 6 -0.02 -0.05 0.00 -0.02 0.05 0.01 0.01 0.04 -0.01 14 1 -0.23 0.05 -0.04 0.03 0.04 0.05 0.26 -0.05 0.08 15 1 -0.09 0.07 0.00 -0.21 0.10 0.01 -0.23 0.06 -0.01 16 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 17 1 0.27 0.12 -0.03 -0.05 -0.02 0.01 -0.11 -0.04 0.00 18 1 -0.09 -0.07 0.03 -0.18 -0.07 0.02 -0.24 -0.10 0.01 19 6 -0.01 0.10 0.05 0.04 0.02 0.02 0.04 -0.04 0.01 20 1 0.11 0.08 -0.01 -0.10 -0.07 0.05 -0.22 -0.23 0.07 21 1 -0.04 -0.03 0.13 0.07 0.14 -0.08 0.05 0.09 -0.16 22 6 0.06 -0.06 -0.09 -0.02 0.02 -0.06 -0.02 0.08 -0.06 23 1 -0.07 -0.10 0.00 0.05 -0.05 -0.14 0.09 0.00 -0.17 24 1 0.00 -0.07 -0.20 0.04 0.01 0.07 0.05 0.05 0.13 25 6 -0.05 -0.03 0.04 0.03 -0.04 0.04 0.03 -0.01 0.10 26 1 -0.02 -0.05 0.04 -0.11 -0.01 0.06 -0.20 -0.03 0.14 27 1 -0.05 -0.02 0.03 0.04 -0.15 -0.09 0.05 -0.16 -0.13 28 6 0.01 0.05 -0.05 -0.03 0.01 -0.03 0.00 -0.01 -0.08 29 1 0.19 0.05 0.09 0.04 0.04 0.05 0.20 0.01 0.09 30 1 -0.13 -0.08 0.02 -0.25 0.04 0.02 -0.29 -0.06 0.01 31 6 0.00 -0.04 -0.02 0.01 0.00 -0.02 -0.03 -0.01 -0.03 32 6 0.03 0.01 -0.06 -0.03 0.00 0.16 0.00 -0.01 -0.03 33 6 0.03 0.03 0.10 0.00 0.00 -0.12 0.01 0.01 0.09 34 6 0.01 0.01 0.06 0.01 -0.01 -0.12 0.03 0.01 0.11 35 1 -0.05 -0.03 -0.12 0.16 0.02 0.29 -0.13 0.02 -0.11 36 6 -0.01 0.01 -0.02 -0.03 0.00 0.15 0.00 0.00 -0.06 37 1 0.01 -0.05 0.12 0.26 -0.01 -0.24 -0.07 -0.01 0.13 38 6 -0.05 -0.04 -0.02 0.02 0.01 -0.02 0.00 0.02 -0.03 39 1 -0.02 -0.02 0.08 0.24 0.10 -0.25 -0.02 0.02 0.13 40 1 -0.07 -0.06 -0.07 0.14 0.08 0.28 -0.15 -0.07 -0.17 46 47 48 A A A Frequencies -- 1065.7891 1085.6829 1096.4733 Red. masses -- 2.1949 2.3620 2.4072 Frc consts -- 1.4690 1.6404 1.7051 IR Inten -- 0.0873 0.3849 0.0286 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.02 -0.11 0.04 0.00 0.01 0.00 2 1 -0.10 -0.03 0.02 -0.16 -0.18 0.10 0.02 0.01 0.00 3 1 0.08 0.02 0.04 0.12 -0.03 0.08 -0.03 -0.03 0.00 4 6 -0.02 0.03 0.03 -0.09 0.18 0.03 0.01 0.00 0.00 5 1 -0.06 0.01 0.04 -0.12 0.30 0.03 -0.01 0.01 0.00 6 1 -0.03 0.07 -0.02 -0.13 0.32 0.02 -0.01 0.04 -0.01 7 6 0.02 -0.02 -0.04 0.18 -0.07 -0.04 -0.02 -0.02 0.00 8 1 -0.02 -0.07 -0.04 0.47 -0.24 -0.06 -0.07 0.03 0.00 9 1 0.04 -0.01 0.03 0.28 -0.10 0.02 -0.02 -0.03 -0.04 10 6 0.03 -0.05 0.00 -0.12 0.03 -0.03 0.05 -0.05 -0.03 11 1 0.10 -0.11 -0.05 -0.16 0.05 -0.04 0.15 -0.09 -0.01 12 1 0.02 0.00 0.00 -0.21 0.07 -0.03 0.14 -0.15 -0.02 13 6 -0.07 0.04 -0.02 0.00 -0.04 -0.03 -0.15 0.06 -0.02 14 1 0.01 0.03 0.04 0.08 -0.10 -0.04 -0.19 0.08 -0.02 15 1 -0.24 0.09 -0.01 0.09 -0.09 -0.03 -0.29 0.16 -0.03 16 6 0.06 0.04 0.02 0.01 0.03 -0.01 0.19 0.10 -0.04 17 1 0.03 0.04 -0.02 -0.01 0.03 -0.04 0.22 0.10 0.02 18 1 -0.03 -0.05 0.03 0.08 0.00 -0.01 0.47 0.27 -0.06 19 6 0.02 0.00 0.04 0.00 -0.06 -0.02 -0.10 -0.15 0.04 20 1 -0.10 -0.12 0.06 -0.06 -0.07 0.00 -0.15 -0.29 0.02 21 1 0.09 0.20 0.00 -0.02 -0.08 -0.06 -0.13 -0.20 0.01 22 6 -0.09 -0.13 0.05 -0.01 0.04 0.02 0.04 0.07 0.02 23 1 -0.15 -0.42 0.02 0.05 0.11 0.00 0.01 0.20 0.09 24 1 -0.07 -0.10 0.07 0.00 0.02 0.06 0.05 0.19 -0.03 25 6 0.05 0.19 -0.04 0.01 -0.01 0.00 -0.03 -0.04 0.02 26 1 -0.08 0.21 -0.02 0.00 -0.02 0.01 0.03 -0.12 0.02 27 1 0.06 0.52 -0.17 0.01 -0.08 0.00 -0.04 0.02 0.07 28 6 0.03 -0.12 -0.01 -0.01 0.00 0.01 0.00 0.03 0.01 29 1 -0.06 -0.11 -0.08 -0.05 0.01 0.00 0.05 0.00 0.01 30 1 0.23 -0.11 -0.07 -0.01 0.03 0.00 0.01 0.00 0.01 31 6 0.03 0.03 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 32 6 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 33 6 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 34 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 35 1 -0.07 0.02 -0.07 0.03 0.01 0.01 0.02 -0.01 0.01 36 6 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 37 1 0.00 0.05 0.01 0.05 0.01 -0.01 -0.01 -0.02 0.01 38 6 -0.01 0.01 -0.01 -0.04 0.02 -0.01 0.00 -0.01 0.00 39 1 -0.05 0.00 0.02 0.00 0.05 -0.01 -0.01 -0.02 0.00 40 1 -0.02 -0.01 0.01 0.04 0.04 0.05 0.01 0.00 0.01 49 50 51 A A A Frequencies -- 1103.0543 1112.6678 1124.2976 Red. masses -- 2.6348 1.3162 1.5015 Frc consts -- 1.8888 0.9601 1.1182 IR Inten -- 3.0338 0.9758 1.1525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.04 0.00 0.00 0.07 -0.01 0.00 0.05 2 1 -0.10 -0.07 -0.01 0.32 0.20 -0.04 0.12 -0.01 0.01 3 1 -0.07 -0.02 0.00 -0.27 -0.25 0.01 -0.11 -0.05 -0.03 4 6 0.08 -0.03 0.02 0.00 0.01 -0.04 -0.01 0.01 -0.04 5 1 -0.05 -0.21 0.05 -0.06 0.40 -0.06 0.05 0.07 -0.06 6 1 0.03 0.19 -0.14 -0.01 0.02 0.03 -0.02 0.01 0.05 7 6 -0.10 -0.04 -0.02 0.01 -0.04 0.03 0.00 -0.01 0.04 8 1 -0.12 0.08 -0.01 -0.22 0.20 0.05 0.06 0.07 0.04 9 1 0.03 -0.11 -0.07 0.17 -0.15 -0.10 -0.01 -0.03 -0.06 10 6 0.04 0.15 0.08 0.01 0.02 -0.03 0.00 0.00 -0.05 11 1 0.11 0.12 0.11 0.13 -0.01 0.05 -0.02 0.06 0.06 12 1 0.06 0.07 0.09 -0.24 0.04 -0.02 0.00 -0.13 -0.03 13 6 0.01 -0.14 -0.06 0.01 -0.02 0.02 -0.01 -0.01 0.05 14 1 0.11 -0.20 -0.08 0.10 -0.09 -0.03 -0.15 0.01 -0.08 15 1 0.17 -0.15 -0.06 -0.11 0.12 0.02 0.18 0.04 0.04 16 6 -0.03 0.11 0.02 -0.01 0.01 -0.02 0.00 0.00 -0.06 17 1 -0.02 0.17 -0.20 0.02 0.02 -0.01 0.03 -0.03 0.08 18 1 0.11 -0.15 0.02 -0.17 -0.05 0.00 0.19 0.23 -0.08 19 6 0.05 -0.12 -0.05 0.02 -0.01 0.02 -0.01 -0.02 0.07 20 1 -0.19 -0.15 0.04 -0.10 -0.10 0.04 0.06 0.29 0.14 21 1 -0.03 -0.19 -0.24 0.02 0.04 -0.06 -0.04 -0.05 -0.01 22 6 -0.09 0.06 0.08 -0.01 0.01 -0.02 -0.05 -0.05 -0.03 23 1 0.12 0.18 -0.04 -0.01 -0.08 -0.06 0.10 0.19 -0.07 24 1 -0.06 -0.15 0.26 0.01 -0.02 0.03 -0.02 -0.14 0.08 25 6 0.07 0.05 -0.01 0.01 0.02 0.04 0.05 0.05 0.02 26 1 -0.05 0.07 0.01 -0.07 -0.08 0.06 -0.08 0.40 0.00 27 1 0.08 -0.18 -0.08 0.02 0.01 -0.05 0.07 -0.15 -0.10 28 6 -0.01 -0.07 0.01 0.01 -0.01 -0.03 0.01 -0.05 -0.06 29 1 -0.21 0.02 -0.03 0.02 0.04 0.04 0.19 -0.10 0.00 30 1 0.01 0.05 -0.02 0.00 -0.09 -0.02 -0.36 0.13 0.01 31 6 -0.02 0.04 -0.01 -0.01 0.00 0.03 -0.01 0.00 -0.05 32 6 0.00 -0.01 0.01 0.04 0.01 -0.02 -0.02 -0.01 0.04 33 6 0.01 -0.01 0.00 -0.03 -0.01 -0.02 0.01 0.00 0.03 34 6 0.00 0.01 0.01 -0.02 0.00 -0.04 0.04 0.01 0.01 35 1 0.00 0.03 0.01 0.23 0.04 0.11 -0.09 -0.01 -0.01 36 6 0.00 0.01 0.01 0.02 0.00 -0.04 -0.03 0.00 0.00 37 1 0.08 0.05 -0.04 -0.21 -0.03 0.06 0.09 0.02 0.00 38 6 -0.01 -0.04 -0.01 -0.01 -0.02 0.05 0.01 0.00 -0.01 39 1 0.04 -0.01 -0.01 -0.09 -0.05 -0.01 0.22 0.05 -0.07 40 1 0.04 -0.01 0.04 0.13 0.02 0.03 -0.19 -0.07 -0.11 52 53 54 A A A Frequencies -- 1157.3998 1189.9051 1208.0237 Red. masses -- 1.2898 1.3452 1.4300 Frc consts -- 1.0180 1.1222 1.2295 IR Inten -- 5.4404 0.0894 0.8899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.01 0.04 -0.02 -0.01 0.00 -0.01 2 1 0.15 0.05 0.00 -0.05 -0.07 0.01 -0.11 -0.13 0.03 3 1 -0.14 -0.10 -0.01 -0.02 -0.02 0.00 0.03 0.05 -0.02 4 6 0.00 0.01 -0.03 0.02 -0.02 0.00 0.00 0.01 -0.02 5 1 -0.01 0.15 -0.03 0.06 -0.18 0.00 0.06 -0.13 -0.02 6 1 -0.01 0.03 0.02 -0.06 0.24 -0.02 -0.01 0.04 0.01 7 6 0.00 -0.01 0.02 -0.03 0.00 0.03 -0.01 0.00 0.03 8 1 -0.10 0.09 0.03 0.12 0.01 0.02 0.14 0.01 0.03 9 1 0.10 -0.08 -0.05 0.17 -0.10 -0.04 -0.04 -0.01 -0.04 10 6 0.00 0.01 -0.01 -0.03 0.04 -0.01 0.00 0.02 -0.04 11 1 0.09 -0.03 0.02 0.17 -0.04 0.04 0.00 0.07 0.06 12 1 -0.11 0.04 0.00 0.10 -0.10 -0.01 0.03 -0.13 -0.03 13 6 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.00 -0.02 0.06 14 1 0.11 -0.05 0.00 0.19 -0.16 -0.05 -0.07 -0.04 -0.08 15 1 -0.09 0.03 -0.01 0.23 -0.07 0.01 0.18 0.05 0.05 16 6 0.00 0.01 0.02 -0.01 0.01 -0.04 -0.01 0.00 -0.07 17 1 -0.04 0.00 -0.03 -0.30 -0.14 0.05 0.00 -0.03 0.06 18 1 -0.11 -0.09 0.03 0.09 0.12 -0.05 -0.02 0.13 -0.08 19 6 0.01 0.00 -0.03 0.02 -0.03 0.03 0.02 -0.01 0.07 20 1 -0.05 -0.15 -0.05 -0.07 0.00 0.08 -0.10 -0.04 0.12 21 1 0.04 0.07 -0.01 0.16 0.34 -0.03 0.02 0.05 -0.07 22 6 0.02 0.02 0.02 -0.01 -0.01 -0.02 0.00 0.02 -0.07 23 1 -0.05 -0.10 0.04 -0.04 -0.13 -0.04 -0.03 -0.18 -0.11 24 1 0.02 0.11 -0.02 0.10 0.32 0.01 0.02 -0.03 0.01 25 6 -0.02 -0.03 -0.03 -0.01 -0.05 -0.01 0.00 0.02 0.05 26 1 0.05 -0.12 -0.03 0.01 -0.02 -0.02 -0.08 -0.30 0.10 27 1 -0.03 0.11 0.05 -0.02 0.31 -0.01 0.01 0.02 -0.03 28 6 -0.01 0.02 0.04 -0.04 0.04 0.01 0.03 0.00 0.00 29 1 -0.06 0.00 -0.03 0.20 -0.11 -0.02 -0.18 0.14 0.04 30 1 0.12 0.01 0.01 -0.12 0.07 0.03 0.36 -0.23 -0.04 31 6 0.02 0.00 -0.01 0.08 -0.02 0.00 -0.07 0.01 0.02 32 6 -0.06 -0.01 0.00 0.03 0.01 -0.01 0.00 0.00 0.01 33 6 0.06 0.01 0.01 0.01 0.01 0.03 0.02 0.00 -0.04 34 6 0.05 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 0.03 35 1 -0.36 -0.09 -0.20 0.02 -0.01 -0.02 0.15 0.04 0.12 36 6 -0.07 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 -0.03 37 1 0.36 0.06 -0.13 -0.11 -0.05 0.09 0.37 0.06 -0.21 38 6 0.00 -0.01 -0.01 -0.04 -0.03 -0.01 0.03 0.01 0.00 39 1 0.38 0.06 -0.15 -0.04 -0.02 -0.01 -0.22 -0.05 0.14 40 1 -0.36 -0.11 -0.19 0.06 0.01 0.08 -0.17 -0.04 -0.14 55 56 57 A A A Frequencies -- 1211.0951 1221.0763 1224.0627 Red. masses -- 1.2865 2.1075 2.1782 Frc consts -- 1.1118 1.8514 1.9229 IR Inten -- 0.8782 1.1918 1.7943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.01 -0.02 0.01 0.09 0.06 -0.02 2 1 -0.03 -0.01 0.00 0.01 0.01 0.01 0.18 0.20 -0.05 3 1 -0.10 -0.10 0.02 0.10 0.13 -0.04 0.04 -0.03 0.02 4 6 0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.05 0.02 5 1 -0.05 0.07 0.01 0.01 0.05 -0.02 0.08 -0.16 0.01 6 1 0.00 0.02 -0.01 0.04 -0.18 0.03 -0.11 0.31 0.00 7 6 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.04 0.01 8 1 -0.06 0.00 -0.01 -0.05 0.03 0.01 0.03 -0.02 0.01 9 1 0.08 -0.04 0.00 -0.17 0.07 0.00 0.23 -0.05 0.03 10 6 -0.01 0.00 0.03 0.03 -0.01 -0.01 -0.03 -0.03 0.00 11 1 0.07 -0.06 -0.03 -0.14 0.10 0.02 0.09 -0.12 -0.05 12 1 0.00 0.06 0.02 -0.09 0.02 -0.01 0.03 0.01 -0.01 13 6 -0.01 0.01 -0.04 0.02 -0.02 0.02 0.00 0.04 -0.02 14 1 0.12 -0.03 0.04 -0.16 0.06 -0.02 0.11 0.01 0.06 15 1 -0.06 -0.06 -0.03 -0.03 0.07 0.01 -0.11 -0.01 -0.01 16 6 0.01 0.00 0.04 -0.01 0.02 -0.01 0.02 -0.04 0.03 17 1 -0.09 -0.03 -0.03 0.14 0.09 -0.03 0.01 -0.04 0.03 18 1 0.04 -0.05 0.04 -0.08 -0.04 0.00 0.01 -0.02 0.03 19 6 -0.01 0.00 -0.04 0.02 -0.01 -0.01 -0.03 0.03 -0.01 20 1 0.05 0.02 -0.06 -0.04 -0.05 0.01 0.11 0.11 -0.05 21 1 0.04 0.07 0.04 -0.03 -0.08 -0.05 -0.09 -0.14 0.08 22 6 0.01 -0.02 0.04 -0.02 0.02 0.00 0.02 -0.01 -0.01 23 1 -0.01 0.06 0.08 0.05 0.06 -0.05 0.02 0.10 0.03 24 1 0.02 0.12 -0.02 -0.02 -0.07 0.05 -0.04 -0.16 -0.05 25 6 -0.01 -0.01 -0.04 0.02 -0.03 0.00 0.00 0.03 0.02 26 1 0.08 0.20 -0.08 -0.05 -0.07 0.02 -0.01 0.04 0.02 27 1 -0.02 0.06 0.02 0.02 0.06 -0.03 0.01 -0.23 0.00 28 6 0.02 0.01 0.01 -0.09 -0.01 -0.01 0.00 -0.03 -0.02 29 1 0.28 -0.17 -0.04 -0.26 0.10 0.02 -0.17 0.11 0.03 30 1 -0.13 0.13 0.03 -0.26 0.11 0.01 0.03 -0.04 -0.02 31 6 -0.05 -0.02 -0.03 0.24 0.03 0.02 -0.01 0.02 0.00 32 6 0.01 0.01 0.05 0.06 0.02 0.01 0.08 0.01 -0.03 33 6 0.00 0.00 -0.03 0.06 0.02 0.00 0.08 0.02 0.04 34 6 -0.02 0.00 0.04 -0.08 -0.02 -0.04 -0.05 0.00 -0.01 35 1 0.37 0.07 0.29 0.06 0.01 -0.01 0.35 0.07 0.15 36 6 0.00 0.00 -0.03 -0.09 -0.02 0.03 -0.06 -0.01 -0.01 37 1 0.26 0.02 -0.15 0.00 0.01 0.04 0.42 0.08 -0.12 38 6 0.06 0.02 0.01 -0.01 0.01 0.00 -0.22 -0.09 -0.01 39 1 -0.33 -0.08 0.19 -0.48 -0.11 0.14 0.08 0.01 -0.08 40 1 -0.30 -0.11 -0.25 -0.41 -0.12 -0.19 -0.01 -0.01 0.04 58 59 60 A A A Frequencies -- 1237.3773 1241.6561 1269.0959 Red. masses -- 1.3942 1.4627 1.2873 Frc consts -- 1.2577 1.3287 1.2216 IR Inten -- 0.2441 1.8956 0.3505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.02 -0.01 -0.01 -0.02 -0.01 -0.04 0.06 2 1 -0.19 -0.22 0.04 0.15 0.30 -0.08 -0.05 -0.21 0.08 3 1 -0.24 -0.25 0.05 -0.13 -0.22 0.08 0.29 0.45 -0.15 4 6 0.01 0.00 -0.01 0.01 0.00 0.07 0.01 0.02 -0.07 5 1 0.05 -0.16 -0.01 -0.20 0.22 0.09 0.04 0.16 -0.09 6 1 -0.09 0.31 0.00 0.05 -0.11 -0.05 0.09 -0.25 0.00 7 6 -0.02 0.02 0.03 0.00 0.00 -0.10 -0.01 -0.05 0.02 8 1 0.10 0.02 0.03 -0.10 -0.16 -0.10 -0.23 0.18 0.04 9 1 0.31 -0.15 -0.03 0.01 0.06 0.10 0.01 -0.08 -0.08 10 6 -0.04 -0.01 -0.02 -0.01 0.00 0.09 0.01 0.03 0.02 11 1 0.22 -0.14 -0.01 -0.05 -0.06 -0.09 0.17 -0.06 0.01 12 1 0.02 -0.05 -0.02 0.23 0.09 0.07 -0.09 0.06 0.02 13 6 -0.01 0.04 -0.01 -0.02 0.01 -0.06 -0.03 0.01 -0.05 14 1 0.20 -0.05 0.04 0.04 0.02 0.05 0.28 -0.12 0.03 15 1 -0.11 0.02 0.00 0.20 -0.24 -0.05 -0.06 -0.06 -0.04 16 6 0.03 -0.04 0.02 -0.01 -0.01 0.00 0.01 -0.01 0.04 17 1 -0.02 -0.06 0.04 -0.20 -0.10 0.03 -0.23 -0.11 0.02 18 1 -0.02 -0.02 0.02 0.35 0.16 -0.03 0.20 0.04 0.02 19 6 -0.03 0.03 -0.01 -0.01 -0.01 0.04 -0.03 0.00 0.00 20 1 0.10 0.08 -0.05 0.07 0.24 0.08 0.10 0.17 0.00 21 1 -0.07 -0.11 0.08 0.02 0.07 0.02 0.03 0.09 0.07 22 6 0.02 -0.01 -0.01 -0.01 -0.01 -0.05 0.02 -0.02 -0.02 23 1 0.00 0.08 0.03 0.03 0.03 -0.08 0.00 0.07 0.02 24 1 -0.04 -0.15 -0.06 0.03 0.03 0.01 0.03 0.06 -0.04 25 6 -0.01 0.02 0.02 0.00 0.00 0.05 -0.01 0.01 0.03 26 1 -0.02 0.02 0.02 -0.07 -0.10 0.07 -0.02 0.05 0.02 27 1 0.00 -0.22 0.02 0.01 0.01 -0.04 -0.01 -0.11 0.01 28 6 0.00 -0.03 -0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.02 29 1 -0.28 0.16 0.03 -0.16 0.13 0.04 -0.15 0.12 0.03 30 1 -0.03 -0.03 -0.02 0.10 -0.12 -0.03 0.05 -0.07 -0.02 31 6 0.06 0.02 0.01 0.03 0.01 0.03 0.00 0.01 0.00 32 6 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 33 6 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.00 0.00 0.01 34 6 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.01 0.00 0.01 35 1 -0.19 -0.03 -0.10 -0.06 -0.02 -0.05 -0.04 0.00 -0.04 36 6 0.01 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.01 37 1 -0.18 -0.02 0.05 -0.02 0.01 -0.01 0.07 0.02 -0.02 38 6 0.11 0.01 0.00 0.02 0.00 0.04 -0.02 0.02 -0.03 39 1 -0.16 -0.05 0.08 0.01 -0.01 -0.03 -0.06 0.01 0.03 40 1 -0.07 -0.03 -0.05 -0.12 -0.04 -0.09 0.08 0.04 0.07 61 62 63 A A A Frequencies -- 1289.8551 1309.2164 1312.3749 Red. masses -- 1.3131 1.2722 1.3235 Frc consts -- 1.2872 1.2848 1.3430 IR Inten -- 2.2679 0.0923 1.9558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.03 -0.02 -0.01 -0.02 -0.01 2 1 -0.09 -0.14 0.04 -0.05 -0.04 0.00 0.07 0.17 -0.05 3 1 -0.04 -0.03 0.00 -0.11 -0.16 0.05 0.04 0.00 0.02 4 6 -0.01 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.02 0.03 5 1 0.08 -0.07 -0.04 0.06 -0.14 0.00 -0.05 -0.07 0.05 6 1 -0.07 0.16 0.03 -0.10 0.20 0.06 0.07 -0.15 -0.03 7 6 0.02 0.01 0.03 0.05 0.01 0.02 -0.04 -0.01 0.00 8 1 -0.12 0.09 0.04 -0.05 0.06 0.03 0.31 -0.12 -0.02 9 1 0.09 -0.03 0.00 -0.19 0.10 0.02 -0.16 0.04 -0.02 10 6 0.01 -0.04 0.01 0.05 -0.03 0.00 0.00 0.05 -0.05 11 1 -0.04 -0.03 -0.03 -0.20 0.11 0.01 0.12 0.04 0.08 12 1 -0.22 0.16 0.01 -0.37 0.21 0.00 0.11 -0.20 -0.04 13 6 0.03 0.01 -0.04 0.02 -0.03 -0.02 -0.01 0.00 0.04 14 1 -0.09 0.11 0.06 -0.19 0.10 0.01 0.21 -0.15 -0.03 15 1 -0.16 0.00 -0.03 -0.07 0.00 -0.02 -0.13 0.17 0.03 16 6 -0.01 -0.01 0.04 -0.02 0.04 0.01 0.01 0.01 0.02 17 1 0.08 0.06 -0.03 -0.10 0.03 -0.07 0.12 0.07 -0.04 18 1 0.14 -0.03 0.03 0.08 0.02 0.00 -0.24 -0.15 0.05 19 6 0.01 -0.02 -0.01 0.00 -0.05 -0.01 -0.03 -0.02 -0.05 20 1 0.14 0.36 0.05 -0.01 0.03 0.02 0.09 0.09 -0.07 21 1 -0.06 -0.16 -0.03 0.16 0.32 0.02 0.08 0.19 0.06 22 6 -0.08 0.00 -0.03 0.03 -0.04 0.00 -0.02 -0.07 -0.01 23 1 0.14 0.26 -0.14 -0.01 0.05 0.06 0.14 0.50 0.04 24 1 -0.02 -0.05 0.14 0.12 0.38 -0.04 0.05 0.13 0.02 25 6 0.06 -0.05 0.02 -0.04 0.00 0.03 0.01 -0.03 0.05 26 1 -0.09 -0.21 0.06 0.01 0.27 -0.01 -0.05 0.14 0.04 27 1 0.07 0.44 -0.15 -0.04 -0.12 0.05 0.03 0.18 -0.07 28 6 -0.03 0.05 0.02 0.04 -0.02 -0.03 0.01 0.01 -0.02 29 1 0.20 -0.11 -0.01 -0.23 0.20 0.06 -0.07 0.11 0.05 30 1 0.18 -0.11 -0.01 -0.01 -0.06 -0.02 0.09 -0.11 -0.02 31 6 -0.01 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.04 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 34 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 35 1 -0.05 -0.02 -0.04 -0.02 0.00 -0.02 0.00 -0.01 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 37 1 0.06 -0.01 -0.04 0.03 0.01 -0.02 0.01 0.01 -0.02 38 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.04 39 1 -0.04 -0.02 0.03 -0.03 -0.01 0.02 0.02 0.00 -0.02 40 1 0.06 0.02 0.04 0.03 0.01 0.01 -0.01 0.01 -0.02 64 65 66 A A A Frequencies -- 1327.1507 1336.8959 1344.6516 Red. masses -- 1.2021 1.1364 1.1748 Frc consts -- 1.2474 1.1967 1.2515 IR Inten -- 0.2759 0.6101 0.2897 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.00 -0.01 0.00 -0.01 -0.02 -0.01 2 1 -0.03 -0.16 0.05 0.02 0.03 -0.01 0.00 0.04 -0.01 3 1 0.01 0.06 -0.03 0.03 0.04 -0.01 0.09 0.10 -0.02 4 6 0.01 -0.01 -0.03 0.01 0.01 0.00 0.01 0.02 0.00 5 1 0.00 0.20 -0.04 -0.03 0.03 0.01 -0.01 -0.09 0.01 6 1 0.00 0.00 -0.03 0.04 -0.07 -0.02 0.04 -0.05 -0.01 7 6 0.00 0.02 -0.03 -0.03 0.00 0.00 -0.04 -0.01 0.03 8 1 -0.27 0.03 -0.02 0.13 -0.05 0.00 0.19 -0.01 0.02 9 1 0.36 -0.12 0.02 0.06 -0.05 -0.02 0.00 -0.05 -0.04 10 6 -0.06 -0.03 0.05 -0.03 0.00 -0.01 -0.01 -0.02 0.02 11 1 -0.05 -0.10 -0.08 0.20 -0.12 0.00 0.42 -0.26 -0.02 12 1 0.33 -0.04 0.03 0.05 -0.03 -0.01 -0.30 0.20 0.01 13 6 0.01 0.02 0.03 0.02 0.01 0.00 0.01 0.04 -0.03 14 1 -0.24 0.15 0.01 -0.09 0.08 0.03 -0.20 0.19 0.06 15 1 0.25 -0.10 0.03 -0.02 0.01 0.00 0.25 -0.21 -0.02 16 6 -0.02 0.01 -0.03 0.00 0.00 0.01 -0.02 -0.01 -0.01 17 1 0.29 0.15 -0.04 0.21 0.09 -0.01 0.17 0.08 -0.04 18 1 -0.19 -0.02 -0.02 -0.08 -0.10 0.02 -0.03 0.05 -0.02 19 6 0.00 -0.02 -0.01 0.05 -0.04 -0.01 0.00 -0.01 0.00 20 1 -0.06 -0.18 -0.04 0.11 0.36 0.09 0.00 -0.05 -0.01 21 1 0.09 0.20 -0.01 -0.10 -0.31 -0.13 0.04 0.09 -0.02 22 6 0.00 -0.04 0.01 -0.03 0.03 0.01 0.00 -0.02 -0.01 23 1 0.07 0.24 0.04 -0.11 -0.41 -0.06 0.02 0.10 0.01 24 1 0.03 0.10 -0.01 0.13 0.45 0.09 0.01 0.00 0.00 25 6 0.00 -0.02 0.02 -0.03 -0.02 0.00 -0.01 0.01 0.00 26 1 -0.01 0.12 0.01 0.01 0.29 -0.04 0.02 -0.19 0.02 27 1 0.00 0.07 -0.01 -0.03 -0.10 0.05 -0.01 0.10 0.00 28 6 0.01 0.00 -0.02 -0.01 0.00 -0.02 0.04 -0.02 0.02 29 1 -0.08 0.09 0.04 -0.01 0.02 0.00 -0.13 0.08 0.02 30 1 0.01 -0.03 -0.01 0.02 -0.09 -0.01 -0.05 0.12 0.02 31 6 -0.01 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.05 32 6 0.01 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 33 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 34 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 35 1 -0.08 -0.01 -0.06 -0.03 -0.02 -0.03 0.18 0.04 0.12 36 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 37 1 0.12 0.01 -0.05 0.04 0.01 -0.02 -0.19 -0.02 0.09 38 6 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.01 0.04 39 1 -0.10 -0.02 0.05 -0.05 -0.01 0.02 0.20 0.05 -0.10 40 1 0.10 0.03 0.08 0.04 0.02 0.03 -0.16 -0.05 -0.11 67 68 69 A A A Frequencies -- 1346.4524 1356.0497 1370.6748 Red. masses -- 1.2386 1.9202 1.5183 Frc consts -- 1.3230 2.0804 1.6807 IR Inten -- 0.7164 3.1731 4.8977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.05 0.06 0.02 -0.01 -0.01 0.00 2 1 0.04 0.00 0.00 0.07 -0.13 0.03 -0.01 0.03 -0.01 3 1 -0.06 -0.07 0.02 -0.21 -0.26 0.07 0.04 0.06 -0.02 4 6 0.00 -0.02 0.01 -0.01 -0.04 0.02 0.01 -0.01 0.00 5 1 -0.07 0.10 0.02 -0.13 0.36 0.01 0.00 -0.01 0.00 6 1 0.02 -0.07 0.01 0.03 -0.19 0.04 -0.03 0.09 -0.01 7 6 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 8 1 0.24 -0.08 0.00 0.24 -0.16 -0.03 -0.03 0.02 0.00 9 1 -0.20 0.05 -0.02 -0.26 0.11 0.00 -0.01 0.01 0.01 10 6 0.02 0.00 0.00 0.01 0.02 -0.02 0.02 -0.01 0.01 11 1 0.29 -0.14 0.00 0.13 -0.02 0.02 -0.05 0.02 -0.01 12 1 -0.29 0.15 0.01 -0.05 -0.03 -0.02 -0.06 0.05 0.01 13 6 -0.01 0.02 -0.02 -0.01 0.01 0.00 -0.03 0.00 0.00 14 1 -0.09 0.08 0.02 0.10 -0.05 0.01 -0.03 -0.02 -0.03 15 1 0.22 -0.17 -0.02 -0.01 0.02 0.00 0.12 -0.08 0.00 16 6 0.02 0.00 -0.02 0.00 -0.01 0.01 0.06 0.00 -0.02 17 1 -0.06 -0.04 -0.01 0.06 0.02 0.00 -0.28 -0.17 0.06 18 1 -0.06 0.04 -0.02 -0.02 -0.03 0.01 -0.13 -0.02 -0.01 19 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.02 0.08 0.01 20 1 -0.06 -0.20 -0.05 0.07 0.15 0.02 -0.09 -0.15 -0.01 21 1 -0.01 0.04 0.02 -0.02 -0.05 -0.01 -0.19 -0.39 -0.01 22 6 0.02 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.00 0.00 23 1 -0.01 0.06 0.05 0.01 -0.02 -0.04 0.05 0.03 -0.06 24 1 -0.05 -0.19 -0.02 0.01 0.05 0.02 -0.01 0.05 0.01 25 6 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.07 0.00 26 1 -0.03 0.17 -0.01 0.02 -0.26 0.01 0.02 0.09 -0.02 27 1 0.03 -0.16 -0.01 -0.03 0.23 0.01 -0.03 0.45 -0.02 28 6 -0.06 0.03 -0.02 0.07 -0.03 0.02 0.10 -0.04 -0.02 29 1 0.23 -0.15 -0.03 -0.21 0.14 0.05 -0.21 0.24 0.11 30 1 0.07 -0.15 -0.02 -0.14 0.22 0.03 -0.33 0.27 0.05 31 6 0.01 -0.01 0.08 -0.01 0.00 -0.10 -0.04 0.01 0.06 32 6 0.01 0.00 0.00 0.08 0.01 0.06 -0.04 -0.01 -0.02 33 6 0.00 0.00 0.00 -0.09 -0.01 0.06 0.03 0.00 -0.01 34 6 0.03 0.01 -0.02 -0.06 -0.02 0.05 0.06 0.02 -0.02 35 1 -0.21 -0.06 -0.15 -0.14 0.01 -0.08 -0.02 -0.01 -0.01 36 6 -0.03 -0.01 -0.02 0.05 0.02 0.05 -0.04 -0.02 -0.04 37 1 0.23 0.03 -0.11 0.21 0.00 -0.07 0.08 0.03 -0.04 38 6 0.00 -0.01 -0.02 0.00 -0.02 -0.15 0.00 0.00 0.03 39 1 -0.25 -0.07 0.11 -0.07 0.01 0.05 -0.09 -0.03 0.06 40 1 0.20 0.06 0.14 0.11 -0.01 0.08 0.13 0.06 0.08 70 71 72 A A A Frequencies -- 1373.0013 1379.4307 1382.2573 Red. masses -- 1.4693 1.5540 1.3632 Frc consts -- 1.6319 1.7422 1.5346 IR Inten -- 0.3744 0.1198 2.4323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.05 -0.05 0.02 -0.08 -0.09 0.01 2 1 0.03 0.06 -0.01 0.18 0.25 -0.07 0.24 0.52 -0.13 3 1 0.00 -0.02 0.01 0.10 0.19 -0.08 0.06 0.19 -0.14 4 6 0.00 0.03 0.01 0.05 -0.01 0.01 0.02 0.00 0.01 5 1 0.02 -0.08 0.01 -0.10 0.06 0.03 0.03 -0.28 0.03 6 1 0.07 -0.15 -0.03 0.04 0.06 -0.05 -0.11 0.40 0.00 7 6 -0.05 0.01 0.01 -0.10 0.05 0.00 0.05 -0.02 0.01 8 1 0.15 -0.06 -0.01 0.31 -0.14 -0.02 -0.15 0.15 0.03 9 1 0.17 -0.09 -0.03 0.38 -0.16 -0.01 -0.10 0.07 0.06 10 6 -0.01 0.00 -0.02 0.02 -0.03 -0.01 -0.01 0.00 0.00 11 1 0.04 -0.01 0.01 -0.11 0.04 0.01 0.03 -0.03 -0.01 12 1 0.02 -0.03 -0.02 -0.08 0.06 -0.01 0.00 -0.01 0.00 13 6 0.07 -0.01 -0.02 0.07 -0.05 -0.01 -0.03 0.03 0.00 14 1 0.01 0.04 0.02 -0.27 0.12 -0.03 0.10 -0.04 0.02 15 1 -0.36 0.14 -0.01 -0.26 0.09 -0.01 0.14 -0.05 0.00 16 6 -0.12 -0.03 0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 17 1 0.22 0.13 -0.02 -0.33 -0.13 0.01 0.18 0.07 -0.01 18 1 0.46 0.16 -0.02 0.10 0.05 -0.01 -0.06 -0.02 0.01 19 6 0.01 -0.01 0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 20 1 -0.06 -0.07 0.03 -0.11 -0.16 0.01 0.07 0.10 0.00 21 1 0.11 0.22 -0.02 -0.04 -0.07 0.03 0.03 0.07 -0.01 22 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 23 1 -0.02 -0.06 0.01 0.03 0.06 0.00 -0.01 -0.03 0.00 24 1 -0.03 -0.09 -0.03 0.00 0.01 -0.02 -0.01 -0.03 0.00 25 6 -0.01 0.02 -0.02 0.01 -0.03 0.02 0.00 0.01 -0.01 26 1 0.04 -0.19 -0.01 -0.04 0.19 0.00 0.01 -0.12 0.00 27 1 -0.02 0.03 0.01 0.01 0.05 0.00 -0.01 0.00 0.01 28 6 0.05 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 29 1 0.01 0.02 0.04 -0.05 0.04 0.00 0.02 -0.01 0.01 30 1 -0.30 0.25 0.05 0.15 -0.13 -0.03 -0.09 0.09 0.01 31 6 -0.02 0.01 0.07 0.01 0.00 -0.04 0.00 0.00 0.00 32 6 -0.02 0.00 -0.01 0.05 0.01 0.03 0.04 0.01 0.03 33 6 0.02 0.00 0.00 -0.05 -0.01 0.01 -0.06 -0.01 0.01 34 6 0.05 0.01 -0.02 -0.05 -0.01 0.02 -0.01 -0.01 0.00 35 1 -0.08 -0.02 -0.06 -0.07 0.00 -0.05 -0.19 -0.03 -0.12 36 6 -0.04 -0.02 -0.04 0.05 0.01 0.03 0.03 0.01 0.01 37 1 0.13 0.04 -0.05 0.04 -0.01 -0.03 0.15 0.01 -0.09 38 6 -0.01 0.00 0.01 0.02 0.01 -0.05 0.03 0.02 -0.05 39 1 -0.16 -0.05 0.08 0.02 0.03 -0.02 -0.15 -0.02 0.06 40 1 0.17 0.07 0.11 -0.06 -0.03 -0.04 0.07 0.02 0.04 73 74 75 A A A Frequencies -- 1383.4910 1388.7311 1395.0433 Red. masses -- 1.5035 1.3741 1.4806 Frc consts -- 1.6956 1.5614 1.6977 IR Inten -- 0.8009 8.3278 0.0575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.03 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.01 -0.09 0.02 0.03 0.09 -0.02 0.01 -0.02 0.00 3 1 0.12 0.23 -0.06 -0.09 -0.20 0.06 0.02 0.00 0.02 4 6 0.05 -0.10 0.00 -0.03 0.12 0.00 0.01 0.01 0.00 5 1 -0.15 0.41 0.00 0.13 -0.39 0.01 -0.02 -0.01 0.00 6 1 -0.07 0.28 -0.03 0.14 -0.42 -0.01 0.04 -0.09 0.00 7 6 -0.04 0.05 -0.01 -0.03 -0.01 0.01 -0.06 0.03 0.00 8 1 0.20 -0.15 -0.03 -0.06 0.04 0.01 0.13 -0.07 -0.01 9 1 0.09 0.00 0.02 0.27 -0.16 -0.05 0.24 -0.10 -0.02 10 6 0.03 -0.02 -0.01 0.01 -0.02 0.02 0.09 -0.05 0.00 11 1 -0.15 0.08 0.01 -0.09 0.03 0.00 -0.33 0.17 -0.01 12 1 -0.05 0.03 -0.01 -0.01 0.06 0.02 -0.22 0.11 0.00 13 6 -0.01 -0.02 0.01 -0.01 -0.03 0.00 -0.09 0.05 0.00 14 1 -0.09 0.02 0.00 -0.20 0.07 -0.01 0.31 -0.15 0.03 15 1 0.04 0.05 0.01 0.09 -0.01 0.00 0.25 -0.09 0.00 16 6 0.05 0.04 0.01 0.08 0.05 0.00 -0.02 -0.02 0.00 17 1 -0.10 -0.01 -0.04 -0.25 -0.09 -0.02 0.28 0.11 -0.02 18 1 -0.25 -0.13 0.03 -0.30 -0.13 0.03 0.00 0.01 0.00 19 6 -0.04 -0.07 -0.01 -0.04 -0.04 -0.01 -0.02 -0.05 0.00 20 1 0.15 0.30 0.02 0.11 0.23 0.01 0.08 0.10 0.00 21 1 0.08 0.18 0.06 0.03 0.08 0.07 0.07 0.15 0.00 22 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 0.08 0.01 23 1 -0.01 -0.03 -0.01 0.00 -0.02 -0.02 -0.04 -0.21 -0.03 24 1 0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.11 -0.32 -0.04 25 6 -0.01 0.07 -0.02 0.00 0.03 -0.01 0.00 -0.08 0.00 26 1 0.05 -0.36 0.02 0.02 -0.21 0.01 -0.02 0.33 -0.04 27 1 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 0.19 0.00 28 6 0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 29 1 0.08 -0.08 -0.01 0.05 -0.04 0.00 -0.09 0.08 0.00 30 1 -0.14 0.15 0.03 -0.09 0.10 0.01 0.01 -0.07 0.00 31 6 0.00 0.00 0.03 0.00 0.00 0.01 -0.01 0.00 0.00 32 6 -0.04 -0.01 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 33 6 0.04 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 34 6 0.04 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 35 1 0.02 0.00 0.03 -0.07 -0.01 -0.05 0.02 0.00 0.01 36 6 -0.04 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 37 1 -0.05 0.01 0.03 0.10 0.01 -0.04 0.00 0.00 0.00 38 6 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.01 39 1 -0.06 -0.03 0.04 -0.05 -0.01 0.02 0.04 0.01 -0.02 40 1 0.03 0.02 0.03 0.07 0.03 0.05 -0.02 -0.01 -0.02 76 77 78 A A A Frequencies -- 1404.3173 1464.0594 1490.8889 Red. masses -- 1.4520 2.5014 1.0764 Frc consts -- 1.6872 3.1590 1.4097 IR Inten -- 5.0591 4.9311 1.2822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 -0.01 2 1 0.03 0.02 -0.01 -0.14 -0.28 0.03 0.12 -0.07 -0.04 3 1 0.00 -0.02 0.01 0.16 0.07 0.11 0.07 0.00 0.12 4 6 0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 5 1 -0.01 -0.05 0.01 0.00 0.05 -0.01 -0.04 -0.03 0.01 6 1 0.03 -0.08 0.00 -0.01 0.02 -0.01 -0.01 0.03 0.05 7 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.02 0.02 0.02 8 1 0.08 -0.05 -0.01 -0.02 -0.02 0.00 -0.14 -0.27 0.01 9 1 0.18 -0.07 -0.01 -0.01 0.00 -0.02 -0.07 -0.05 -0.30 10 6 0.07 -0.04 0.00 0.00 0.01 0.00 -0.02 -0.04 -0.03 11 1 -0.27 0.15 0.02 0.00 -0.02 -0.06 0.10 0.15 0.49 12 1 -0.16 0.11 0.00 -0.03 -0.06 0.01 0.24 0.42 -0.06 13 6 -0.07 0.04 0.00 0.00 0.00 0.00 0.01 0.03 0.02 14 1 0.26 -0.15 -0.01 0.00 0.01 0.02 -0.03 -0.11 -0.29 15 1 0.16 -0.10 0.00 0.01 0.01 0.00 -0.14 -0.27 0.04 16 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 17 1 0.18 0.05 0.00 0.00 0.00 0.00 0.01 0.03 -0.07 18 1 0.06 0.07 -0.01 0.00 0.00 0.00 -0.04 0.07 0.00 19 6 0.05 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 -0.09 -0.18 -0.02 0.00 0.00 0.00 -0.11 0.06 0.06 21 1 -0.10 -0.26 -0.07 0.00 0.00 0.00 0.03 -0.02 0.13 22 6 -0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 23 1 0.06 0.20 0.02 0.00 -0.01 0.00 -0.05 0.00 0.03 24 1 0.15 0.50 0.06 0.00 0.01 0.00 0.01 -0.04 0.05 25 6 0.00 0.08 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 26 1 0.02 -0.28 0.03 0.01 -0.05 0.00 0.00 0.01 0.00 27 1 0.00 -0.23 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 28 6 -0.02 -0.01 0.01 0.01 -0.02 -0.04 0.00 0.00 0.00 29 1 0.10 -0.09 -0.01 0.17 0.00 0.10 0.00 0.00 0.00 30 1 0.02 0.03 -0.01 -0.22 0.19 -0.01 0.00 0.00 0.00 31 6 0.01 0.00 0.00 -0.01 0.00 0.16 0.00 0.00 0.00 32 6 0.00 0.00 0.01 0.13 0.03 -0.03 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.13 -0.03 -0.04 0.00 0.00 0.00 34 6 0.00 0.00 0.00 -0.13 -0.03 -0.04 0.00 0.00 0.00 35 1 -0.03 0.00 -0.02 -0.21 -0.05 -0.29 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.13 0.03 -0.03 0.00 0.00 0.00 37 1 0.01 0.00 0.00 0.29 0.04 -0.26 0.01 0.00 -0.01 38 6 0.00 0.00 -0.01 -0.02 0.01 0.16 0.00 0.00 0.00 39 1 -0.03 -0.01 0.01 0.29 0.06 -0.26 0.00 0.00 0.00 40 1 0.02 0.00 0.01 -0.22 -0.08 -0.29 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1495.2664 1497.5390 1502.3443 Red. masses -- 1.0946 1.0833 1.0899 Frc consts -- 1.4420 1.4314 1.4494 IR Inten -- 2.8208 4.5168 3.7105 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 2 1 -0.28 0.15 0.09 0.18 -0.16 -0.05 -0.05 0.03 0.02 3 1 -0.16 0.01 -0.28 0.12 -0.02 0.21 -0.04 0.00 -0.06 4 6 -0.01 -0.01 0.02 0.04 0.01 -0.05 0.00 0.00 0.00 5 1 0.17 0.10 -0.03 -0.52 -0.17 0.08 -0.03 0.00 0.00 6 1 0.02 -0.02 -0.19 -0.04 -0.03 0.57 0.00 -0.01 0.04 7 6 -0.02 -0.03 -0.03 0.00 -0.02 -0.02 0.00 0.00 -0.01 8 1 0.18 0.35 -0.01 0.07 0.25 -0.01 0.03 0.06 0.00 9 1 0.05 0.08 0.38 0.05 0.05 0.25 0.02 0.01 0.06 10 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 11 1 0.00 0.03 0.06 -0.02 -0.03 -0.10 0.00 0.03 0.07 12 1 0.02 0.05 -0.01 -0.02 -0.10 0.01 0.03 0.06 -0.01 13 6 0.01 0.03 0.03 0.01 0.02 0.01 0.00 0.00 0.00 14 1 -0.05 -0.12 -0.36 -0.04 -0.05 -0.17 -0.01 -0.02 -0.06 15 1 -0.18 -0.33 0.05 -0.09 -0.15 0.02 -0.03 -0.05 0.01 16 6 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.04 -0.14 0.00 0.02 -0.08 -0.01 -0.01 0.02 18 1 -0.07 0.13 0.00 -0.04 0.07 0.00 0.01 -0.03 0.00 19 6 0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 20 1 -0.12 0.07 0.07 -0.05 0.03 0.03 0.18 -0.04 -0.09 21 1 0.03 -0.02 0.15 0.02 -0.01 0.07 -0.03 0.04 -0.19 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 23 1 0.01 -0.01 -0.01 0.03 -0.01 -0.03 -0.07 0.00 0.05 24 1 -0.01 -0.01 -0.01 -0.02 0.01 -0.04 0.03 -0.01 0.06 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 26 1 0.03 0.00 0.00 0.01 0.00 0.00 -0.31 0.04 0.04 27 1 0.00 0.00 -0.03 0.00 -0.01 -0.01 -0.03 0.01 0.32 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.02 29 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.23 0.21 0.48 30 1 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.33 0.43 -0.20 31 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 32 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 35 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.03 0.00 0.02 36 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 37 1 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 38 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 39 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 40 1 -0.02 -0.01 -0.02 0.03 0.02 0.02 0.01 0.00 0.01 82 83 84 A A A Frequencies -- 1504.7076 1506.4274 1508.6741 Red. masses -- 1.1010 1.0872 1.0897 Frc consts -- 1.4687 1.4537 1.4613 IR Inten -- 0.1356 1.9504 2.8287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 2 1 0.39 -0.21 -0.12 0.24 -0.15 -0.07 0.03 0.00 -0.01 3 1 0.21 -0.03 0.39 0.14 -0.02 0.26 0.01 0.00 0.02 4 6 -0.03 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 5 1 0.31 0.06 -0.05 0.16 0.04 -0.03 0.03 0.00 0.00 6 1 0.01 0.02 -0.33 0.00 0.01 -0.17 0.00 0.00 -0.03 7 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 8 1 0.01 0.05 0.00 0.09 0.20 0.00 0.01 0.00 0.00 9 1 -0.01 0.01 0.04 0.03 0.04 0.21 -0.01 0.00 0.00 10 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.02 -0.05 -0.17 0.00 0.02 0.06 0.02 -0.03 -0.04 12 1 -0.08 -0.15 0.02 0.01 0.07 -0.01 -0.04 -0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 14 1 0.00 -0.02 -0.06 -0.04 -0.04 -0.17 0.02 0.02 0.06 15 1 -0.04 -0.05 0.01 -0.07 -0.17 0.02 0.06 0.03 -0.01 16 6 0.01 -0.03 0.02 -0.02 0.04 -0.03 -0.01 0.02 -0.03 17 1 -0.04 0.06 -0.31 0.05 -0.08 0.44 0.08 -0.05 0.31 18 1 -0.12 0.29 0.01 0.16 -0.42 -0.01 0.11 -0.28 -0.01 19 6 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.05 20 1 -0.09 0.04 0.05 0.19 -0.07 -0.11 -0.42 0.13 0.21 21 1 0.02 -0.02 0.10 -0.04 0.06 -0.21 0.10 -0.06 0.49 22 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 23 1 0.09 -0.03 -0.08 -0.12 0.04 0.11 0.08 -0.02 -0.06 24 1 -0.05 0.03 -0.11 0.07 -0.03 0.15 -0.05 -0.01 -0.10 25 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.02 26 1 -0.09 0.00 0.01 0.07 -0.01 -0.01 0.21 0.02 -0.03 27 1 -0.01 0.00 0.10 0.01 0.00 -0.07 0.02 -0.04 -0.21 28 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.02 -0.01 29 1 0.03 0.03 0.07 -0.04 -0.03 -0.07 0.12 0.10 0.25 30 1 0.07 0.06 -0.03 -0.05 -0.06 0.03 0.19 0.21 -0.11 31 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 33 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 36 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 38 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 39 1 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 40 1 0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 85 86 87 A A A Frequencies -- 1512.0937 1515.0450 1525.1812 Red. masses -- 1.0778 1.0982 1.0934 Frc consts -- 1.4519 1.4852 1.4986 IR Inten -- 3.3218 2.6552 3.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 1 0.02 0.00 -0.01 0.07 -0.07 -0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.04 -0.01 0.08 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 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.14 0.32 -0.01 -0.02 -0.03 0.00 9 1 0.01 0.00 0.01 0.05 0.07 0.34 0.01 -0.01 -0.03 10 6 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.01 0.01 0.01 11 1 -0.02 0.01 0.00 0.07 0.12 0.39 -0.05 -0.04 -0.16 12 1 0.01 -0.01 0.00 0.19 0.34 -0.05 -0.07 -0.12 0.02 13 6 0.00 -0.01 0.00 -0.02 -0.04 -0.03 0.00 0.00 0.00 14 1 0.00 0.01 0.03 0.07 0.12 0.40 0.00 0.01 0.01 15 1 0.00 0.04 0.00 0.19 0.37 -0.05 0.01 0.01 0.00 16 6 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 17 1 -0.05 0.04 -0.22 -0.02 0.01 -0.09 0.00 0.00 -0.02 18 1 -0.08 0.21 0.00 -0.02 0.09 0.00 -0.02 0.02 0.00 19 6 0.00 0.00 0.02 0.01 0.00 -0.01 0.01 0.00 -0.03 20 1 0.13 -0.06 -0.07 -0.09 0.01 0.04 -0.22 0.08 0.11 21 1 -0.04 0.00 -0.17 0.01 -0.03 0.09 0.05 -0.05 0.26 22 6 0.00 0.01 -0.03 0.00 0.00 -0.01 0.02 0.00 -0.07 23 1 -0.22 0.01 0.17 -0.04 0.01 0.03 -0.45 0.11 0.37 24 1 0.10 -0.07 0.26 0.02 -0.01 0.04 0.24 -0.11 0.53 25 6 -0.04 -0.01 0.04 0.00 0.00 -0.01 0.01 -0.01 -0.02 26 1 0.53 0.04 -0.08 -0.06 0.00 0.01 -0.20 0.01 0.02 27 1 0.04 -0.02 -0.54 0.00 0.01 0.06 -0.02 0.04 0.21 28 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 29 1 0.07 0.08 0.18 -0.01 -0.01 -0.03 -0.04 -0.02 -0.06 30 1 0.13 0.15 -0.07 -0.02 -0.02 0.01 -0.06 -0.04 0.03 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1557.0457 1639.8728 1664.6934 Red. masses -- 2.4109 6.1754 5.7955 Frc consts -- 3.4438 9.7844 9.4625 IR Inten -- 13.4306 0.1264 2.7069 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 0.00 0.04 -0.02 -0.01 0.00 2 1 0.07 -0.02 -0.01 0.22 0.12 -0.04 -0.02 0.01 0.00 3 1 0.06 0.02 0.05 -0.09 -0.08 0.01 -0.04 -0.03 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 1 -0.03 -0.01 0.00 0.01 0.01 0.00 0.02 0.01 0.00 6 1 0.01 -0.03 0.04 0.00 -0.02 -0.01 -0.01 0.02 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 24 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 27 1 0.00 0.03 0.03 0.00 -0.02 0.01 0.00 0.02 0.02 28 6 0.02 0.00 0.00 0.01 0.00 -0.04 0.02 0.00 0.00 29 1 0.06 0.01 0.05 0.12 -0.04 0.00 0.04 -0.01 0.01 30 1 0.06 0.04 -0.02 -0.24 0.03 0.03 0.01 0.01 0.00 31 6 -0.15 -0.02 -0.01 -0.03 0.01 0.35 -0.20 -0.02 -0.01 32 6 0.09 0.02 0.11 -0.08 -0.02 -0.22 0.27 0.05 0.10 33 6 0.10 0.01 -0.10 0.11 0.00 -0.20 0.29 0.05 -0.06 34 6 0.10 0.02 -0.10 -0.11 -0.02 0.20 -0.28 -0.07 0.06 35 1 -0.41 -0.07 -0.21 0.31 0.03 0.03 -0.26 -0.04 -0.27 36 6 0.08 0.03 0.11 0.08 0.04 0.22 -0.27 -0.08 -0.10 37 1 -0.43 -0.06 0.14 -0.30 -0.04 -0.02 -0.30 -0.02 0.22 38 6 -0.15 -0.05 -0.01 0.03 -0.02 -0.35 0.19 0.06 0.01 39 1 -0.42 -0.11 0.14 0.28 0.09 0.02 0.28 0.08 -0.22 40 1 -0.39 -0.13 -0.21 -0.29 -0.10 -0.03 0.25 0.10 0.27 91 92 93 A A A Frequencies -- 3085.3668 3088.4900 3090.6688 Red. masses -- 1.0602 1.0591 1.0587 Frc consts -- 5.9466 5.9520 5.9582 IR Inten -- 12.7318 10.9606 15.2564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 2 1 0.00 0.00 0.01 0.02 0.01 0.08 0.04 0.01 0.14 3 1 0.01 -0.01 -0.01 0.10 -0.09 -0.07 0.15 -0.13 -0.11 4 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 5 1 0.01 0.00 0.02 0.04 0.01 0.18 0.05 0.02 0.22 6 1 -0.05 -0.02 -0.01 -0.32 -0.10 -0.04 -0.32 -0.10 -0.04 7 6 0.00 -0.01 -0.01 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 8 1 0.00 -0.01 0.11 0.01 -0.03 0.42 0.01 -0.01 0.18 9 1 0.05 0.13 -0.04 0.20 0.47 -0.16 0.10 0.23 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.03 -0.06 0.03 12 1 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 -0.01 -0.16 13 6 0.02 0.03 0.01 0.01 0.02 0.01 -0.01 -0.03 -0.02 14 1 -0.17 -0.32 0.16 -0.11 -0.20 0.10 0.16 0.30 -0.15 15 1 -0.01 -0.01 -0.30 -0.01 -0.01 -0.26 0.01 0.02 0.38 16 6 0.02 -0.04 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 17 1 -0.21 0.50 0.16 0.04 -0.10 -0.03 0.04 -0.10 -0.03 18 1 -0.01 -0.03 -0.33 0.00 0.01 0.08 0.00 0.01 0.10 19 6 -0.02 0.01 0.03 0.01 0.00 -0.02 -0.01 0.00 0.03 20 1 -0.12 0.08 -0.23 0.12 -0.08 0.24 -0.16 0.10 -0.31 21 1 0.40 -0.17 -0.08 -0.29 0.13 0.06 0.32 -0.14 -0.06 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.01 0.02 -0.02 0.01 -0.02 0.03 -0.01 0.03 24 1 -0.04 0.01 0.02 0.02 -0.01 -0.01 -0.02 0.01 0.01 25 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 26 1 0.02 0.01 0.07 -0.02 -0.01 -0.10 0.04 0.02 0.17 27 1 -0.06 0.00 -0.01 0.08 0.00 0.01 -0.15 0.00 -0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.03 0.06 -0.05 30 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3093.7619 3094.3340 3096.8219 Red. masses -- 1.0589 1.0588 1.0601 Frc consts -- 5.9715 5.9728 5.9901 IR Inten -- 17.0274 10.0208 63.0933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 2 1 0.11 0.04 0.40 0.06 0.02 0.23 0.04 0.01 0.16 3 1 0.34 -0.31 -0.25 0.18 -0.16 -0.13 0.11 -0.10 -0.08 4 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.04 0.02 0.19 0.01 0.00 0.04 -0.02 -0.01 -0.08 6 1 -0.23 -0.07 -0.03 -0.06 -0.02 -0.01 0.06 0.02 0.01 7 6 0.01 0.02 0.02 0.01 0.01 0.01 0.00 0.01 0.00 8 1 -0.01 0.02 -0.31 -0.01 0.01 -0.18 0.00 0.01 -0.08 9 1 -0.10 -0.23 0.08 -0.06 -0.15 0.05 -0.04 -0.09 0.03 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.01 0.02 -0.01 0.01 0.03 -0.01 0.02 0.03 -0.02 12 1 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.01 0.10 13 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 0.02 14 1 0.01 0.02 -0.01 -0.06 -0.11 0.05 -0.12 -0.21 0.10 15 1 0.00 0.00 0.06 0.00 -0.01 -0.15 -0.01 -0.02 -0.39 16 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.03 17 1 -0.06 0.15 0.05 0.01 -0.02 -0.01 0.14 -0.32 -0.11 18 1 -0.01 -0.01 -0.18 0.00 0.00 0.02 0.03 0.04 0.50 19 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 20 1 0.05 -0.03 0.10 0.05 -0.03 0.09 -0.12 0.08 -0.25 21 1 -0.05 0.02 0.01 -0.13 0.06 0.02 0.16 -0.07 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 24 1 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 25 6 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 -0.02 26 1 -0.04 -0.02 -0.20 0.05 0.02 0.22 0.04 0.02 0.20 27 1 0.23 0.01 0.04 -0.33 -0.01 -0.05 -0.10 0.00 -0.02 28 6 0.01 0.02 0.00 -0.03 -0.04 -0.01 0.01 0.02 0.01 29 1 -0.10 -0.19 0.15 0.23 0.41 -0.33 -0.09 -0.17 0.14 30 1 -0.05 -0.03 -0.19 0.12 0.07 0.45 -0.07 -0.04 -0.25 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 3100.3430 3101.4496 3108.0351 Red. masses -- 1.0608 1.0608 1.0728 Frc consts -- 6.0076 6.0118 6.1056 IR Inten -- 97.0138 22.9273 12.1004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.02 -0.01 0.02 0.00 0.00 0.00 2 1 -0.05 -0.01 -0.17 -0.10 -0.03 -0.36 0.00 0.00 -0.01 3 1 -0.09 0.08 0.06 -0.18 0.17 0.13 0.00 0.00 0.00 4 6 0.01 0.00 -0.02 0.02 0.01 -0.04 0.00 0.00 0.00 5 1 0.05 0.02 0.25 0.11 0.04 0.53 0.00 0.00 0.02 6 1 -0.18 -0.06 -0.02 -0.38 -0.12 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.00 8 1 0.00 0.01 -0.13 -0.01 0.02 -0.30 0.00 0.00 -0.02 9 1 -0.02 -0.06 0.02 -0.06 -0.15 0.05 -0.01 -0.03 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 12 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.09 13 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 -0.05 -0.09 0.04 -0.03 -0.06 0.03 15 1 0.00 0.00 0.04 0.00 -0.01 -0.14 0.00 0.00 -0.04 16 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 17 1 -0.03 0.07 0.02 0.03 -0.07 -0.03 0.03 -0.07 -0.02 18 1 -0.01 -0.01 -0.17 0.01 0.01 0.17 0.00 0.00 0.01 19 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 20 1 0.08 -0.05 0.15 -0.05 0.03 -0.09 -0.07 0.05 -0.16 21 1 -0.22 0.10 0.04 0.11 -0.05 -0.02 -0.10 0.04 0.02 22 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.03 0.01 -0.06 23 1 0.12 -0.05 0.14 -0.08 0.03 -0.09 0.55 -0.21 0.65 24 1 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.22 0.06 0.08 25 6 0.03 0.00 -0.04 -0.01 0.00 0.01 0.01 0.00 0.02 26 1 0.10 0.05 0.50 -0.04 -0.02 -0.18 -0.06 -0.03 -0.29 27 1 -0.45 -0.01 -0.07 0.18 0.00 0.03 -0.01 0.00 0.00 28 6 0.02 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 29 1 -0.09 -0.17 0.13 0.04 0.07 -0.06 0.00 0.00 0.00 30 1 -0.09 -0.05 -0.33 0.04 0.02 0.14 0.02 0.02 0.08 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 40 1 0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 3109.1565 3133.1591 3136.6449 Red. masses -- 1.0702 1.1039 1.1033 Frc consts -- 6.0956 6.3846 6.3954 IR Inten -- 26.5373 12.6239 42.5930 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 -0.02 0.03 0.05 2 1 -0.01 0.00 -0.03 0.00 0.00 -0.01 -0.12 -0.03 -0.42 3 1 -0.02 0.02 0.02 0.00 0.00 0.00 0.35 -0.31 -0.24 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.04 5 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.07 0.03 0.41 6 1 -0.09 -0.03 -0.01 -0.06 -0.02 -0.01 0.53 0.17 0.05 7 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 8 1 0.00 0.00 -0.01 0.01 0.00 0.13 0.00 0.00 -0.03 9 1 0.07 0.17 -0.06 -0.05 -0.11 0.03 0.06 0.15 -0.05 10 6 -0.01 -0.02 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.11 0.20 -0.11 -0.03 -0.06 0.03 0.00 -0.01 0.00 12 1 0.03 0.05 0.90 0.00 0.00 -0.05 0.00 0.00 0.03 13 6 -0.01 -0.01 0.01 -0.02 -0.03 0.05 0.00 0.00 0.00 14 1 0.10 0.18 -0.09 0.23 0.42 -0.19 0.02 0.03 -0.01 15 1 0.00 0.00 0.01 -0.02 -0.03 -0.39 0.00 0.00 -0.02 16 6 0.00 0.00 0.00 0.01 -0.04 -0.05 0.00 0.00 0.00 17 1 0.01 -0.03 -0.01 -0.17 0.40 0.12 -0.01 0.01 0.00 18 1 0.00 0.00 -0.05 0.02 0.02 0.43 0.00 0.00 0.02 19 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 20 1 -0.01 0.01 -0.03 0.12 -0.08 0.25 0.02 -0.01 0.04 21 1 -0.01 0.00 0.00 0.11 -0.05 -0.03 0.03 -0.01 -0.01 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.07 -0.03 0.08 0.05 -0.02 0.06 0.01 0.00 0.01 24 1 -0.01 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 26 1 -0.01 0.00 -0.03 -0.01 -0.01 -0.08 0.00 0.00 -0.01 27 1 -0.01 0.00 0.00 -0.14 0.00 -0.02 -0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.03 -0.05 0.04 0.00 -0.01 0.00 30 1 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 40 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 103 104 105 A A A Frequencies -- 3138.2887 3140.0778 3141.3641 Red. masses -- 1.1043 1.1043 1.1011 Frc consts -- 6.4082 6.4156 6.4022 IR Inten -- 27.4323 26.4833 48.0761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 -0.01 2 1 -0.01 0.00 -0.03 -0.07 -0.02 -0.25 0.02 0.01 0.08 3 1 0.02 -0.02 -0.01 0.14 -0.13 -0.09 -0.05 0.04 0.03 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.00 -0.04 0.00 0.00 0.01 6 1 0.00 0.00 0.00 -0.16 -0.05 -0.02 0.03 0.01 0.00 7 6 0.00 0.00 -0.01 0.02 0.04 -0.06 0.00 -0.01 0.01 8 1 0.00 0.00 0.06 0.03 -0.03 0.61 -0.01 0.01 -0.13 9 1 -0.02 -0.05 0.01 -0.22 -0.51 0.16 0.04 0.09 -0.03 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.01 0.05 0.10 -0.05 -0.03 -0.05 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 13 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.02 14 1 0.05 0.10 -0.04 0.01 0.02 -0.01 0.04 0.07 -0.03 15 1 0.00 -0.01 -0.07 0.00 0.00 -0.08 -0.01 -0.01 -0.16 16 6 0.01 -0.02 -0.02 -0.01 0.02 0.03 -0.01 0.02 0.02 17 1 -0.10 0.22 0.07 0.08 -0.20 -0.06 0.11 -0.26 -0.08 18 1 0.01 0.00 0.12 -0.01 -0.01 -0.24 -0.01 -0.01 -0.18 19 6 0.04 -0.02 0.02 -0.01 0.00 0.00 -0.05 0.03 -0.03 20 1 -0.13 0.09 -0.28 0.00 0.00 0.01 0.19 -0.13 0.40 21 1 -0.33 0.14 0.07 0.07 -0.03 -0.02 0.42 -0.18 -0.09 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 23 1 0.04 -0.02 0.05 0.00 0.00 0.00 0.10 -0.04 0.11 24 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.21 0.06 0.09 25 6 -0.05 0.00 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.01 26 1 0.05 0.03 0.32 0.00 0.00 0.01 0.02 0.01 0.13 27 1 0.49 0.01 0.06 0.02 0.00 0.00 0.22 0.01 0.03 28 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 -0.02 0.04 29 1 0.17 0.30 -0.23 0.01 0.02 -0.01 0.14 0.26 -0.20 30 1 -0.09 -0.06 -0.31 0.00 0.00 -0.02 -0.08 -0.05 -0.30 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 106 107 108 A A A Frequencies -- 3146.3768 3151.3031 3152.3570 Red. masses -- 1.1025 1.1032 1.1025 Frc consts -- 6.4306 6.4546 6.4548 IR Inten -- 30.9907 28.8375 118.5653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 -0.02 -0.05 0.00 -0.01 -0.02 2 1 -0.04 -0.01 -0.12 0.13 0.03 0.45 0.04 0.01 0.15 3 1 0.06 -0.06 -0.04 -0.21 0.19 0.14 -0.07 0.06 0.05 4 6 0.01 0.00 0.01 -0.04 -0.01 -0.05 -0.01 0.00 -0.02 5 1 -0.02 -0.01 -0.10 0.10 0.04 0.52 0.03 0.01 0.18 6 1 -0.09 -0.03 -0.01 0.33 0.11 0.03 0.10 0.03 0.01 7 6 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 0.01 -0.01 8 1 0.01 0.00 0.09 0.01 -0.01 0.31 0.00 -0.01 0.13 9 1 -0.03 -0.07 0.02 -0.06 -0.14 0.04 -0.03 -0.06 0.02 10 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.07 0.12 -0.06 0.04 0.07 -0.04 0.03 0.05 -0.02 12 1 0.00 0.01 0.10 0.00 0.00 0.07 0.00 0.00 0.05 13 6 0.01 0.02 -0.06 0.00 0.00 -0.01 0.00 0.01 -0.01 14 1 -0.18 -0.34 0.15 -0.01 -0.03 0.01 -0.04 -0.07 0.03 15 1 0.02 0.04 0.53 0.00 0.00 0.06 0.01 0.01 0.12 16 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 -0.09 0.21 0.06 -0.01 0.01 0.00 -0.02 0.03 0.01 18 1 0.03 0.02 0.45 0.00 0.00 0.02 0.01 0.01 0.11 19 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 0.11 -0.08 0.24 -0.01 0.01 -0.03 0.07 -0.05 0.15 21 1 0.13 -0.06 -0.03 -0.02 0.01 0.00 0.08 -0.03 -0.02 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.06 -0.02 0.06 -0.02 0.01 -0.03 0.09 -0.04 0.10 24 1 -0.03 0.01 0.01 0.06 -0.02 -0.02 -0.14 0.04 0.06 25 6 0.00 0.00 0.01 0.02 0.00 0.02 -0.04 0.00 -0.04 26 1 -0.01 -0.01 -0.07 -0.03 -0.02 -0.18 0.09 0.05 0.48 27 1 -0.04 0.00 0.00 -0.15 0.00 -0.02 0.42 0.01 0.05 28 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.01 -0.05 29 1 0.07 0.13 -0.10 0.05 0.10 -0.07 -0.14 -0.24 0.19 30 1 -0.05 -0.04 -0.19 -0.05 -0.03 -0.18 0.12 0.08 0.45 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.02 0.00 0.03 0.03 0.00 -0.05 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.01 0.02 0.00 0.03 -0.02 -0.01 -0.04 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 -0.01 -0.05 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.04 0.01 -0.05 0.01 0.00 -0.01 109 110 111 A A A Frequencies -- 3178.7602 3179.6825 3192.0631 Red. masses -- 1.0867 1.0867 1.0956 Frc consts -- 6.4696 6.4736 6.5774 IR Inten -- 23.2188 1.0266 35.0614 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 1 -0.01 0.00 -0.03 -0.01 0.00 -0.04 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.00 -0.05 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 0.11 -0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.02 0.08 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.06 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 0.01 23 1 0.00 0.00 0.00 0.01 0.00 0.01 0.17 -0.07 0.22 24 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.80 -0.22 -0.36 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 26 1 0.01 0.00 0.03 0.01 0.01 0.04 0.01 0.01 0.07 27 1 0.01 0.00 0.00 0.02 0.00 0.00 0.12 0.01 0.01 28 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 30 1 0.00 0.00 -0.01 0.01 0.01 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.03 0.00 -0.04 0.02 0.00 -0.03 0.00 0.00 0.00 33 6 0.01 0.00 0.03 -0.02 -0.01 -0.04 0.00 0.00 0.00 34 6 0.02 0.01 0.04 0.01 0.00 0.03 0.00 0.00 0.00 35 1 -0.34 -0.03 0.52 -0.23 -0.02 0.35 -0.02 0.00 0.03 36 6 0.02 0.00 -0.03 -0.03 0.00 0.04 0.00 0.00 -0.01 37 1 -0.16 -0.05 -0.35 0.23 0.07 0.52 0.02 0.01 0.05 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.21 -0.09 -0.49 -0.14 -0.06 -0.33 0.01 0.00 0.02 40 1 -0.22 -0.03 0.33 0.32 0.05 -0.49 -0.04 -0.01 0.06 112 113 114 A A A Frequencies -- 3195.4208 3198.2576 3221.8400 Red. masses -- 1.0939 1.0946 1.0960 Frc consts -- 6.5811 6.5966 6.7032 IR Inten -- 45.5175 1.8373 20.4506 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 1 -0.01 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 3 1 0.01 -0.01 -0.01 -0.01 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 1 -0.01 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.08 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.09 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 0.05 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.40 0.75 -0.36 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.03 -0.29 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.09 -0.04 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.01 -0.03 24 1 0.08 -0.02 -0.04 -0.03 0.01 0.01 -0.13 0.03 0.06 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.02 0.00 0.03 -0.02 0.00 0.03 0.00 0.00 0.00 33 6 0.02 0.01 0.04 -0.02 -0.01 -0.04 0.00 0.00 0.00 34 6 0.02 0.01 0.04 0.02 0.01 0.04 0.00 0.00 0.00 35 1 0.26 0.02 -0.39 0.25 0.02 -0.38 0.00 0.00 0.00 36 6 -0.02 0.00 0.03 0.03 0.00 -0.04 0.00 0.00 0.00 37 1 -0.20 -0.06 -0.44 0.21 0.06 0.47 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.22 -0.09 -0.49 -0.21 -0.09 -0.47 -0.01 0.00 -0.01 40 1 0.26 0.04 -0.39 -0.28 -0.04 0.41 0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 216.18780 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2937.411923625.813325711.89737 X 0.99967 0.02553 -0.00095 Y -0.02553 0.99967 0.00167 Z 0.00100 -0.00164 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02949 0.02389 0.01516 Rotational constants (GHZ): 0.61440 0.49775 0.31596 3 imaginary frequencies ignored. Zero-point vibrational energy 967668.0 (Joules/Mol) 231.27821 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.41 139.87 159.29 197.49 233.78 (Kelvin) 303.21 330.05 401.26 403.95 429.12 496.12 521.88 558.17 604.97 620.36 662.95 690.56 702.94 834.33 942.59 972.28 1021.02 1035.81 1057.71 1135.43 1141.17 1163.70 1176.71 1216.90 1240.31 1262.78 1275.18 1296.79 1339.65 1376.12 1385.49 1399.80 1430.76 1467.46 1483.99 1494.74 1498.14 1533.43 1562.05 1577.58 1587.05 1600.88 1617.61 1665.24 1712.01 1738.07 1742.49 1756.85 1761.15 1780.31 1786.46 1825.94 1855.81 1883.67 1888.21 1909.47 1923.49 1934.65 1937.24 1951.05 1972.09 1975.44 1984.69 1988.76 1990.53 1998.07 2007.15 2020.50 2106.45 2145.05 2151.35 2154.62 2161.54 2164.94 2167.41 2170.64 2175.56 2179.81 2194.39 2240.24 2359.41 2395.12 4439.15 4443.64 4446.78 4451.23 4452.05 4455.63 4460.70 4462.29 4471.76 4473.38 4507.91 4512.93 4515.29 4517.87 4519.72 4526.93 4534.02 4535.53 4573.52 4574.85 4592.66 4597.49 4601.57 4635.50 Zero-point correction= 0.368565 (Hartree/Particle) Thermal correction to Energy= 0.381796 Thermal correction to Enthalpy= 0.382741 Thermal correction to Gibbs Free Energy= 0.329669 Sum of electronic and zero-point Energies= -623.797319 Sum of electronic and thermal Energies= -623.784087 Sum of electronic and thermal Enthalpies= -623.783143 Sum of electronic and thermal Free Energies= -623.836215 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.581 56.060 111.699 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.016 Rotational 0.889 2.981 32.475 Vibrational 237.803 50.099 37.208 Vibration 1 0.601 1.958 3.723 Vibration 2 0.603 1.951 3.509 Vibration 3 0.607 1.941 3.256 Vibration 4 0.614 1.916 2.842 Vibration 5 0.623 1.888 2.521 Vibration 6 0.643 1.824 2.037 Vibration 7 0.652 1.796 1.884 Vibration 8 0.679 1.713 1.540 Vibration 9 0.680 1.709 1.529 Vibration 10 0.691 1.677 1.427 Vibration 11 0.723 1.586 1.190 Vibration 12 0.737 1.549 1.110 Vibration 13 0.756 1.496 1.008 Vibration 14 0.783 1.426 0.890 Vibration 15 0.792 1.402 0.855 Vibration 16 0.819 1.337 0.764 Vibration 17 0.836 1.294 0.710 Vibration 18 0.844 1.275 0.687 Vibration 19 0.937 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.230820-151 -151.636727 -349.156467 Total V=0 0.778352D+18 17.891176 41.195956 Vib (Bot) 0.661682-166 -166.179351 -382.642096 Vib (Bot) 1 0.235990D+01 0.372894 0.858621 Vib (Bot) 2 0.211215D+01 0.324725 0.747707 Vib (Bot) 3 0.184964D+01 0.267088 0.614993 Vib (Bot) 4 0.148248D+01 0.170989 0.393717 Vib (Bot) 5 0.124326D+01 0.094561 0.217735 Vib (Bot) 6 0.942181D+00 -0.025866 -0.059558 Vib (Bot) 7 0.858830D+00 -0.066093 -0.152184 Vib (Bot) 8 0.689776D+00 -0.161292 -0.371389 Vib (Bot) 9 0.684523D+00 -0.164612 -0.379033 Vib (Bot) 10 0.638263D+00 -0.195001 -0.449006 Vib (Bot) 11 0.536854D+00 -0.270144 -0.622029 Vib (Bot) 12 0.504395D+00 -0.297229 -0.684396 Vib (Bot) 13 0.463452D+00 -0.333995 -0.769052 Vib (Bot) 14 0.417446D+00 -0.379399 -0.873599 Vib (Bot) 15 0.403738D+00 -0.393900 -0.906988 Vib (Bot) 16 0.368899D+00 -0.433093 -0.997232 Vib (Bot) 17 0.348465D+00 -0.457840 -1.054216 Vib (Bot) 18 0.339792D+00 -0.468787 -1.079423 Vib (Bot) 19 0.262810D+00 -0.580359 -1.336326 Vib (V=0) 0.223127D+04 3.348552 7.710327 Vib (V=0) 1 0.291229D+01 0.464235 1.068940 Vib (V=0) 2 0.267053D+01 0.426597 0.982275 Vib (V=0) 3 0.241603D+01 0.383103 0.882127 Vib (V=0) 4 0.206453D+01 0.314821 0.724902 Vib (V=0) 5 0.184003D+01 0.264826 0.609784 Vib (V=0) 6 0.156663D+01 0.194967 0.448928 Vib (V=0) 7 0.149378D+01 0.174285 0.401306 Vib (V=0) 8 0.135193D+01 0.130955 0.301536 Vib (V=0) 9 0.134769D+01 0.129589 0.298389 Vib (V=0) 10 0.131079D+01 0.117533 0.270629 Vib (V=0) 11 0.123363D+01 0.091185 0.209961 Vib (V=0) 12 0.121022D+01 0.082865 0.190803 Vib (V=0) 13 0.118175D+01 0.072527 0.166999 Vib (V=0) 14 0.115135D+01 0.061209 0.140938 Vib (V=0) 15 0.114265D+01 0.057915 0.133354 Vib (V=0) 16 0.112136D+01 0.049745 0.114541 Vib (V=0) 17 0.110945D+01 0.045107 0.103864 Vib (V=0) 18 0.110453D+01 0.043178 0.099421 Vib (V=0) 19 0.106486D+01 0.027293 0.062845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124940D+09 8.096702 18.643345 Rotational 0.279204D+07 6.445922 14.842283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002099514 0.003842837 0.007367313 2 1 -0.000684698 -0.004445821 0.000731448 3 1 -0.006690974 -0.001265980 -0.001095373 4 6 0.006463194 -0.004625254 0.000497169 5 1 -0.001733647 0.004682014 -0.000755946 6 1 -0.005164726 -0.000461024 -0.002308790 7 6 -0.002664435 0.010991080 0.007631975 8 1 0.001665628 -0.005316688 -0.001669210 9 1 0.000202584 -0.001848366 -0.005821584 10 6 0.004712869 -0.011424172 -0.008572198 11 1 -0.001367291 0.003083356 0.006491406 12 1 -0.001837560 0.004532439 0.002668829 13 6 -0.002979045 0.010429160 0.006603543 14 1 -0.000005360 -0.001383204 -0.006446709 15 1 0.002056350 -0.005033154 -0.001978473 16 6 0.001800667 -0.010602705 -0.000904582 17 1 0.002284737 0.002574663 -0.005233715 18 1 -0.000724631 0.004881012 -0.000976724 19 6 -0.005293422 0.012477650 -0.001853459 20 1 0.000842008 -0.004343892 0.002242029 21 1 0.005272110 -0.003303538 0.000754979 22 6 0.006081111 -0.010422759 0.002210656 23 1 0.000198602 0.004881566 -0.001979856 24 1 -0.005301415 0.000724714 0.000897359 25 6 -0.007486123 0.003593525 -0.004505441 26 1 0.002830722 -0.003720706 -0.000786486 27 1 0.003988672 -0.000743720 0.003790118 28 6 -0.006471666 -0.004278221 0.003033047 29 1 0.003404910 0.000772826 0.005779982 30 1 -0.001835313 0.003428374 0.002979787 31 6 0.013906542 0.008497276 -0.001778511 32 6 -0.004923941 -0.001037868 -0.001089438 33 6 -0.004745737 -0.004642477 -0.002941441 34 6 0.002872694 0.004343515 0.004344635 35 1 0.000813874 0.000600055 0.000698412 36 6 0.003025437 0.000008296 0.005295829 37 1 0.001524788 0.000081592 0.000971507 38 6 -0.003799906 -0.004750804 -0.012634769 39 1 -0.001543560 -0.000131128 -0.000992564 40 1 -0.000793564 -0.000644470 -0.000664753 ------------------------------------------------------------------- Cartesian Forces: Max 0.013906542 RMS 0.004679763 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Sep 25 19:48:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- -0.00068 -0.00037 -0.00007 0.00076 0.00122 Eigenvalues --- 0.00153 0.00202 0.00266 0.00368 0.00622 Eigenvalues --- 0.00691 0.00750 0.00942 0.01185 0.01394 Eigenvalues --- 0.01524 0.01654 0.01758 0.01815 0.02400 Eigenvalues --- 0.02754 0.02870 0.03126 0.03321 0.03770 Eigenvalues --- 0.04072 0.04418 0.04665 0.04711 0.04828 Eigenvalues --- 0.05001 0.05161 0.05305 0.05386 0.05464 Eigenvalues --- 0.05639 0.05690 0.05987 0.06226 0.06352 Eigenvalues --- 0.06613 0.07080 0.07147 0.07505 0.07740 Eigenvalues --- 0.07970 0.08149 0.09030 0.09227 0.09328 Eigenvalues --- 0.09568 0.10158 0.10770 0.11106 0.11376 Eigenvalues --- 0.11794 0.13249 0.13830 0.13986 0.14555 Eigenvalues --- 0.14843 0.15845 0.16099 0.16627 0.17736 Eigenvalues --- 0.18617 0.18854 0.19179 0.20171 0.21700 Eigenvalues --- 0.22430 0.23333 0.24511 0.25100 0.25766 Eigenvalues --- 0.29528 0.32371 0.35057 0.41108 0.42281 Eigenvalues --- 0.44252 0.51470 0.52412 0.56882 0.58001 Eigenvalues --- 0.62680 0.64866 0.67674 0.68369 0.70493 Eigenvalues --- 0.71994 0.73328 0.74346 0.75699 0.75917 Eigenvalues --- 0.78967 0.80484 0.81081 0.81968 0.82988 Eigenvalues --- 0.85438 0.86624 0.87126 0.88086 0.91191 Eigenvalues --- 0.92607 0.92958 0.94677 0.96814 0.97318 Eigenvalues --- 1.04844 1.12067 1.24633 1.28471 Eigenvalue 1 is -6.76D-04 should be greater than 0.000000 Eigenvector: Y21 X20 X23 Y24 Y14 1 0.48956 0.45765 -0.30309 -0.26117 -0.19366 Z15 Y19 X19 Y27 Y20 1 0.18933 0.16538 0.13421 -0.11738 0.10569 Eigenvalue 2 is -3.74D-04 should be greater than 0.000000 Eigenvector: Y11 Z12 Z8 Y9 Z15 1 0.41744 -0.40886 0.28887 -0.28093 0.25462 Y14 Z35 X11 Y24 Z39 1 -0.21640 -0.16180 -0.15579 0.14648 -0.14170 Eigenvalue 3 is -6.83D-05 should be greater than 0.000000 Eigenvector: Y9 Y17 Z8 Y3 Y14 1 0.30381 -0.29998 -0.23467 -0.19772 -0.19639 Y6 X2 Y27 Z5 Z15 1 0.18388 0.18109 0.17823 0.17773 0.16949 Quadratic step=8.406D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.733D-03. Angle between NR and scaled steps= 54.83 degrees. Angle between quadratic step and forces= 62.79 degrees. Linear search not attempted -- first point. TrRot= 0.002354 -0.000145 -0.000271 0.864803 0.000109 -0.864627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.01633 0.00210 0.00000 -0.03984 -0.03759 -0.05391 Y1 1.65119 0.00384 0.00000 -0.01427 -0.01421 1.63698 Z1 2.57345 0.00737 0.00000 0.01734 0.01693 2.59038 X2 0.22489 -0.00068 0.00000 -0.05650 -0.05390 0.17100 Y2 -0.38846 -0.00445 0.00000 -0.03080 -0.03071 -0.41917 Z2 2.39749 0.00073 0.00000 0.03793 0.03768 2.43517 X3 -1.96461 -0.00669 0.00000 -0.06979 -0.06756 -2.03217 Y3 1.99453 -0.00127 0.00000 -0.01895 -0.01919 1.97533 Z3 3.15147 -0.00110 0.00000 -0.02774 -0.02803 3.12344 X4 0.38952 0.00646 0.00000 -0.01129 -0.00944 0.38008 Y4 2.86016 -0.00463 0.00000 -0.02116 -0.02124 2.83891 Z4 -0.04758 0.00050 0.00000 0.00053 -0.00001 -0.04759 X5 -0.03560 -0.00173 0.00000 -0.02681 -0.02531 -0.06091 Y5 4.87436 0.00468 0.00000 -0.00861 -0.00876 4.86560 Z5 0.05420 -0.00076 0.00000 -0.00151 -0.00218 0.05202 X6 -0.99103 -0.00516 0.00000 -0.03955 -0.03765 -1.02868 Y6 2.01313 -0.00046 0.00000 -0.00005 -0.00049 2.01263 Z6 -1.32244 -0.00231 0.00000 -0.00565 -0.00601 -1.32845 X7 3.02742 -0.00266 0.00000 -0.00807 -0.00624 3.02117 Y7 2.49926 0.01099 0.00000 0.00662 0.00690 2.50616 Z7 -1.24684 0.00763 0.00000 0.00223 0.00154 -1.24530 X8 3.62010 0.00167 0.00000 0.00506 0.00724 3.62734 Y8 0.53794 -0.00532 0.00000 -0.01107 -0.01066 0.52727 Z8 -1.01891 -0.00167 0.00000 -0.02574 -0.02631 -1.04523 X9 2.83560 0.00020 0.00000 -0.01047 -0.00885 2.82676 Y9 2.86834 -0.00185 0.00000 -0.03757 -0.03749 2.83085 Z9 -3.26593 -0.00582 0.00000 -0.02203 -0.02274 -3.28867 X10 5.10008 0.00471 0.00000 0.00958 0.01117 5.11125 Y10 4.26960 -0.01142 0.00000 -0.00255 -0.00182 4.26778 Z10 -0.21507 -0.00857 0.00000 -0.02905 -0.03003 -0.24510 X11 5.53463 -0.00137 0.00000 -0.02321 -0.02141 5.51323 Y11 3.73479 0.00308 0.00000 0.07795 0.07892 3.81371 Z11 1.71391 0.00649 0.00000 0.01516 0.01419 1.72810 X12 4.41656 -0.00184 0.00000 -0.00580 -0.00457 4.41199 Y12 6.21413 0.00453 0.00000 0.01048 0.01109 6.22521 Z12 -0.24399 0.00267 0.00000 -0.01768 -0.01877 -0.26276 X13 7.55663 -0.00298 0.00000 0.01016 0.01167 7.56830 Y13 4.10819 0.01043 0.00000 0.01608 0.01712 4.12531 Z13 -1.75661 0.00660 0.00000 -0.02194 -0.02308 -1.77970 X14 7.13209 -0.00001 0.00000 0.02098 0.02226 7.15435 Y14 4.61171 -0.00138 0.00000 -0.02296 -0.02215 4.58956 Z14 -3.71000 -0.00645 0.00000 -0.05169 -0.05285 -3.76285 X15 8.23587 0.00206 0.00000 0.01661 0.01846 8.25433 Y15 2.16164 -0.00503 0.00000 -0.00079 0.00038 2.16201 Z15 -1.73907 -0.00198 0.00000 -0.04482 -0.04585 -1.78492 X16 9.69306 0.00180 0.00000 0.03306 0.03432 9.72737 Y16 5.86235 -0.01060 0.00000 -0.00602 -0.00452 5.85783 Z16 -0.82124 -0.00090 0.00000 -0.03563 -0.03707 -0.85832 X17 11.23556 0.00228 0.00000 0.02448 0.02566 11.26123 Y17 5.70558 0.00257 0.00000 0.02353 0.02518 5.73077 Z17 -2.17955 -0.00523 0.00000 -0.06735 -0.06889 -2.24844 X18 9.04996 -0.00072 0.00000 0.03947 0.04038 9.09033 Y18 7.82117 0.00488 0.00000 0.01315 0.01453 7.83570 Z18 -0.84930 -0.00098 0.00000 -0.04749 -0.04905 -0.89835 X19 10.77075 -0.00529 0.00000 0.01663 0.01819 10.78894 Y19 5.20016 0.01248 0.00000 0.02293 0.02483 5.22499 Z19 1.80672 -0.00185 0.00000 -0.01245 -0.01392 1.79280 X20 10.44378 0.00084 0.00000 0.01435 0.01629 10.46007 Y20 3.19762 -0.00434 0.00000 0.01041 0.01229 3.20990 Z20 2.17201 0.00224 0.00000 0.00729 0.00602 2.17803 X21 12.80815 0.00527 0.00000 0.04174 0.04326 12.85141 Y21 5.51360 -0.00330 0.00000 -0.04941 -0.04714 5.46646 Z21 1.78847 0.00075 0.00000 0.00980 0.00817 1.79664 X22 9.63820 0.00608 0.00000 0.01261 0.01405 9.65225 Y22 6.80544 -0.01042 0.00000 -0.01172 -0.00983 6.79561 Z22 3.95418 0.00221 0.00000 0.01024 0.00872 3.96291 X23 10.37480 0.00020 0.00000 -0.04867 -0.04759 10.32721 Y23 8.72681 0.00488 0.00000 0.02623 0.02822 8.75503 Z23 3.83328 -0.00198 0.00000 -0.01280 -0.01452 3.81876 X24 7.60961 -0.00530 0.00000 -0.00710 -0.00570 7.60391 Y24 6.92707 0.00072 0.00000 -0.04093 -0.03943 6.88764 Z24 3.67124 0.00090 0.00000 0.03082 0.02944 3.70069 X25 10.23757 -0.00749 0.00000 0.00058 0.00239 10.23996 Y25 5.71618 0.00359 0.00000 0.01092 0.01313 5.72931 Z25 6.59953 -0.00451 0.00000 0.02097 0.01950 6.61903 X26 10.68788 0.00283 0.00000 0.00251 0.00466 10.69254 Y26 3.71159 -0.00372 0.00000 -0.00246 -0.00019 3.71140 Z26 6.43909 -0.00079 0.00000 0.01651 0.01518 6.45426 X27 11.90359 0.00399 0.00000 0.03058 0.03229 11.93587 Y27 6.66528 -0.00074 0.00000 -0.03832 -0.03574 6.62953 Z27 7.35555 0.00379 0.00000 0.05154 0.04988 7.40543 X28 8.03734 -0.00647 0.00000 0.00074 0.00264 8.03998 Y28 5.98284 -0.00428 0.00000 0.00840 0.01038 5.99322 Z28 8.48885 0.00303 0.00000 0.05286 0.05152 8.54037 X29 8.58192 0.00340 0.00000 0.03710 0.03928 8.62120 Y29 5.10613 0.00077 0.00000 0.02228 0.02451 5.13064 Z29 10.27277 0.00578 0.00000 0.06443 0.06313 10.33591 X30 7.70444 -0.00184 0.00000 -0.02130 -0.01973 7.68471 Y30 7.98632 0.00343 0.00000 0.01107 0.01301 7.99934 Z30 8.84210 0.00298 0.00000 0.08597 0.08450 8.92660 X31 5.60989 0.01391 0.00000 0.04206 0.04410 5.65399 Y31 4.74843 0.00850 0.00000 0.02264 0.02411 4.77254 Z31 7.54794 -0.00178 0.00000 -0.00916 -0.01022 7.53772 X32 5.55920 -0.00492 0.00000 -0.00072 0.00175 5.56095 Y32 2.14823 -0.00104 0.00000 0.01750 0.01892 2.16715 Z32 7.07613 -0.00109 0.00000 -0.00512 -0.00597 7.07016 X33 3.59014 -0.00475 0.00000 0.00589 0.00762 3.59776 Y33 6.25145 -0.00464 0.00000 -0.01507 -0.01403 6.23742 Z33 6.74281 -0.00294 0.00000 -0.00269 -0.00373 6.73908 X34 3.62181 0.00287 0.00000 -0.00161 0.00094 3.62275 Y34 1.09700 0.00434 0.00000 0.02086 0.02182 1.11882 Z34 5.62839 0.00434 0.00000 -0.00256 -0.00318 5.62521 X35 7.09346 0.00081 0.00000 -0.01084 -0.00811 7.08535 Y35 0.94736 0.00060 0.00000 0.00967 0.01142 0.95877 Z35 7.72786 0.00070 0.00000 0.01060 0.00975 7.73761 X36 1.65277 0.00303 0.00000 -0.00339 -0.00158 1.65119 Y36 5.20159 0.00001 0.00000 -0.01566 -0.01508 5.18651 Z36 5.29480 0.00530 0.00000 0.01576 0.01494 5.30974 X37 3.57967 0.00152 0.00000 0.00126 0.00266 3.58233 Y37 8.27038 0.00008 0.00000 -0.01738 -0.01630 8.25409 Z37 7.12241 0.00097 0.00000 0.02009 0.01889 7.14129 X38 1.72255 -0.00380 0.00000 -0.01657 -0.01435 1.70819 Y38 2.64390 -0.00475 0.00000 -0.00877 -0.00824 2.63567 Z38 4.63626 -0.01263 0.00000 -0.02974 -0.03035 4.60592 X39 3.67981 -0.00154 0.00000 -0.01836 -0.01549 3.66432 Y39 -0.90531 -0.00013 0.00000 0.01619 0.01712 -0.88819 Z39 5.17332 -0.00099 0.00000 0.00633 0.00588 5.17920 X40 0.15895 -0.00079 0.00000 -0.01774 -0.01619 0.14276 Y40 6.41588 -0.00064 0.00000 -0.01692 -0.01666 6.39923 Z40 4.57780 -0.00066 0.00000 0.03770 0.03689 4.61468 Item Value Threshold Converged? Maximum Force 0.013907 0.000450 NO RMS Force 0.004680 0.000300 NO Maximum Displacement 0.084497 0.001800 NO RMS Displacement 0.027370 0.001200 NO Predicted change in Energy=-3.688516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Sep 25 19:48:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-2\Freq\RB3LYP\6-31G(d)\C16H24\CSY07\25-Sep-2009\0\\# p b3lyp/6-31g(d) freq=hpmodes geom=connectivity pop=full\\highlevel\\0 ,1\C,-0.008639,0.873774,1.361811\H,0.119009,-0.205562,1.268697\H,-1.03 9627,1.055458,1.667685\C,0.206125,1.513529,-0.025179\H,-0.018838,2.579 399,0.028683\H,-0.52443,1.0653,-0.699804\C,1.60204,1.322549,-0.659801\ H,1.915672,0.284663,-0.539186\H,1.500537,1.51786,-1.728255\C,2.698848, 2.259373,-0.11381\H,2.928802,1.976366,0.906961\H,2.337141,3.288374,-0. 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TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 1 hours 34 minutes 7.5 seconds. File lengths (MBytes): RWF= 396 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian DV at Fri Sep 25 19:48:25 2009.