File: dvb_ir.dat

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 $DATA  
divinylbenzene                                                                  
CNH      2

C           6.0     -1.4141666009      0.2368055361      0.0000000000
   STO     3
        
C           6.0     -0.4890106139      1.3167508623      0.0000000000
   STO     3
        
C           6.0      0.8944764246      1.0867984679      0.0000000000
   STO     3
        
H           1.0     -0.8686345061      2.3478022117      0.0000000000
   STO     3
        
H           1.0      1.5869386529      1.9376418845      0.0000000000
   STO     3
        
C           6.0      2.8821282368     -0.5345078875      0.0000000000
   STO     3
        
H           1.0      3.1328930789     -1.6065576856      0.0000000000
   STO     3
        
C           6.0      3.8817797089      0.3641926304      0.0000000000
   STO     3
        
H           1.0      3.7014424111      1.4452289971      0.0000000000
   STO     3
        
H           1.0      4.9319228560      0.0481535100      0.0000000000
   STO     3
        
 $END      
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug  5 12:55:30 2019
divinylbenzene                                                                  
E(R-B3LYP)=     -382.0506353313, E(NUC)=  445.9370123699,   13 ITERS
 $VEC   
 1  1 7.05598135E-01 3.18504963E-02-9.13650811E-04 1.94211006E-05 0.00000000E+00
 1  2-6.92937964E-01-3.12828173E-02-9.02206285E-04 2.00176405E-05 0.00000000E+00
 1  3-1.90909010E-02-7.80803438E-03-2.65474630E-03-3.56362913E-03 0.00000000E+00
 1  4 1.87414670E-02 7.68263392E-03-2.60049868E-03-3.50348743E-03 0.00000000E+00
 1  5 1.90508793E-02 7.64715654E-03-1.30752371E-03 4.13150643E-03 0.00000000E+00
 1  6-1.94036042E-02-7.77152373E-03-1.33925171E-03 4.20516528E-03 0.00000000E+00
 1  7 3.37608174E-04-3.33588431E-04-3.32316129E-04 3.36345919E-04 2.68038858E-02
 1  8 6.64814843E-03 3.93697880E-03-8.96982743E-04 0.00000000E+00-2.72978336E-02
 1  9-6.77076465E-03 4.00961528E-03-9.13514251E-04 0.00000000E+00-3.20154433E-04
 1 10 3.26185139E-04-1.77352611E-04-4.66583217E-04-2.78766565E-04 6.56253542E-06
 1 11 0.00000000E+00 1.80819180E-04 4.75139168E-04-2.83970686E-04 6.68188689E-06
 1 12 0.00000000E+00 1.47919127E-04-1.50473544E-04 2.81088450E-05-2.86047753E-05
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 3  3 1.02578156E-02 6.09310926E-04-2.50593993E-05 1.13648949E-04 0.00000000E+00
 3  4-1.30907625E-02-7.41086449E-04-1.30071127E-05 1.50123759E-04 0.00000000E+00
 3  5-1.06090382E-02-5.85700222E-04-9.45451258E-05-1.48929735E-04 0.00000000E+00
 3  6 8.48971336E-03 5.04597140E-04-9.56431559E-05-1.08271379E-04 0.00000000E+00
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 6  6-5.38958507E-01-2.78167309E-02 3.26110478E-03 9.19381013E-05-0.00000000E+00
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 6 12-0.00000000E+00 1.58565522E-04-1.49973337E-04-7.75087677E-06 7.51195108E-06
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 7  5-4.27482603E-01-1.36413292E-02 2.99617987E-03-9.48134203E-04 0.00000000E+00
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 7 12 0.00000000E+00-9.15845368E-05 9.17213447E-05 1.03463081E-05-1.03583410E-05
 8  1 2.95181323E-02-7.49666910E-03 3.07816767E-03 4.21775595E-05 0.00000000E+00
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58 11-0.00000000E+00 7.13043611E-02-5.38026075E-01 5.40457025E-01 3.94539746E-01
58 12-0.00000000E+00 1.00702975E-02-1.00685143E-02 9.32693248E-02-9.32701554E-02
59  1-4.99104516E-03 3.34038772E-02-5.06528031E-02-7.02445721E-01 0.00000000E+00
59  2-4.98989500E-03 3.33953378E-02 5.06361220E-02 7.02447043E-01 0.00000000E+00
59  3 7.45026363E-03-5.18338631E-02-5.34059398E-01-2.39440651E-01 0.00000000E+00
59  4 7.44873033E-03-5.18228748E-02 5.34064024E-01 2.39425903E-01 0.00000000E+00
59  5-7.58511118E-03 5.14551415E-02-4.11034143E-01 4.36002669E-01 0.00000000E+00
59  6-7.58392328E-03 5.14464801E-02 4.11044823E-01-4.35990853E-01 0.00000000E+00
59  7-7.35654307E-03-7.35028229E-03 3.92208202E-02 3.92132774E-02-2.73799604E-02
59  8 2.17569637E-01-3.19303907E-01-4.29812212E-01 0.00000000E+00-2.73803701E-02
59  9 2.17572324E-01 3.19296051E-01 4.29814732E-01 0.00000000E+00 1.57537894E-01
59 10 1.57539942E-01 4.16670343E-02-3.25708302E-01-3.19818987E-01-2.55028534E-01
59 11 0.00000000E+00 4.16669778E-02-3.25707685E-01 3.19820372E-01 2.55023747E-01
59 12 0.00000000E+00-3.24884773E-02-3.24847823E-02-4.78844073E-02-4.78863583E-02
60  1 4.41471879E-02-3.28483981E-01 6.57711534E-01-1.62800766E-01-0.00000000E+00
60  2-4.41470035E-02 3.28482850E-01 6.57708259E-01-1.62781631E-01-0.00000000E+00
60  3-5.19664554E-02 3.76844927E-01-2.41216318E-01 5.68313824E-01-0.00000000E+00
60  4 5.19670002E-02-3.76848425E-01-2.41205079E-01 5.68315535E-01-0.00000000E+00
60  5 5.67547190E-02-4.13830382E-01-3.95895065E-01-4.96516254E-01-0.00000000E+00
60  6-5.67556605E-02 4.13836626E-01-3.95885170E-01-4.96527089E-01-0.00000000E+00
60  7 2.69650816E-01-2.69647678E-01-2.77858489E-01 2.77857586E-01-1.27326417E-02
60  8 7.83808193E-02 3.60529422E-01-2.16898300E-02-0.00000000E+00 1.27321184E-02
60  9-7.83763658E-02 3.60540040E-01-2.16794544E-02-0.00000000E+00 4.81123819E-02
60 10-4.81090067E-02-9.60084171E-03 8.18908685E-02 1.87602763E-03 2.19077196E-01
60 11-0.00000000E+00 9.60197473E-03-8.18997835E-02 1.88362174E-03 2.19084650E-01
60 12-0.00000000E+00 1.37207664E-01-1.37208799E-01-6.47565260E-02 6.47560271E-02
 $END   
 POPULATION ANALYSIS
C            6.00434  -0.00434   5.99622   0.00378
C            6.00435  -0.00435   5.99623   0.00377
C            6.07658  -0.07658   6.04383  -0.04383
C            6.07658  -0.07658   6.04383  -0.04383
C            6.07696  -0.07696   6.04409  -0.04409
C            6.07696  -0.07696   6.04410  -0.04410
H            0.92217   0.07783   0.95790   0.04210
H            0.92217   0.07783   0.95790   0.04210
H            0.92084   0.07916   0.95636   0.04364
H            0.92084   0.07916   0.95636   0.04364
C            6.07622  -0.07622   6.03889  -0.03889
C            6.07622  -0.07622   6.03889  -0.03889
H            0.92346   0.07654   0.95907   0.04093
H            0.92346   0.07654   0.95907   0.04093
C            6.15454  -0.15454   6.09150  -0.09150
C            6.15454  -0.15454   6.09150  -0.09150
H            0.92403   0.07597   0.95707   0.04293
H            0.92403   0.07597   0.95707   0.04293
H            0.92086   0.07914   0.95507   0.04493
H            0.92086   0.07914   0.95507   0.04493
 MOMENTS AT POINT    1 X,Y,Z= -0.000000  0.000000  0.000000
 DIPOLE      -0.000002  0.000002  0.000000
 $GRAD  
E=     -382.0506353313  GMAX=   0.0013491  GRMS=   0.0004696
C            6.   -6.8230563546E-04   -3.3043579593E-04    5.8953493129E-19
C            6.    6.8229503246E-04    3.3068227432E-04   -9.6222942808E-19
C            6.    1.1692428707E-03   -2.5114034772E-04   -3.5846434328E-18
C            6.   -1.1692766649E-03    2.5081183195E-04    1.1790698626E-18
C            6.    2.4534672852E-04   -1.3489394137E-03   -3.3203691532E-19
C            6.   -2.4537216448E-04    1.3490925453E-03   -1.1739876649E-18
H            1.   -2.2627579894E-04   -2.8911881745E-05    5.7513537119E-19
H            1.    2.2632823255E-04    2.8904446178E-05    1.4050159013E-19
H            1.   -2.3913507948E-04    8.4642727943E-04    8.2670415652E-19
H            1.    2.3913195680E-04   -8.4644846420E-04   -2.9111463606E-19
C            6.    7.6551157000E-04   -6.7148401895E-04   -1.2739375527E-18
C            6.   -7.6546207414E-04    6.7143396509E-04    1.2231155758E-18
H            1.   -6.8934850083E-04    1.7964718626E-04   -7.8604657505E-19
H            1.    6.8933375743E-04   -1.7965856522E-04    1.2536087619E-19
C            6.    1.5890262142E-04    1.2947455385E-04   -1.0467209646E-18
C            6.   -1.5891698165E-04   -1.2944895903E-04    2.7105054312E-20
H            1.    3.7972121187E-04    2.9458156581E-04    1.4314856809E-19
H            1.   -3.7972394643E-04   -2.9457873511E-04   -1.6940658945E-19
H            1.   -2.6926972740E-04    1.2248236926E-04   -5.9292306308E-21
H            1.    2.6927259319E-04   -1.2249183617E-04   -1.2739375527E-18
 $END
 $HESS
ENERGY IS     -382.0506353313 E(NUC) IS      445.9370123699
 1  1 7.02985226E-01-1.30423639E-03 1.13566277E-12 1.01039757E-02-1.57519293E-02
 1  2-7.39408573E-13-2.08565921E-01-1.38333193E-01-1.58808714E-12-1.61738461E-02
 1  3 3.76278323E-02 5.39152692E-14-5.51364268E-02-1.07633586E-02 7.67871649E-13
 1  4-1.52896708E-01 9.60492131E-02 5.27991442E-13 1.00762252E-02 1.35441983E-02
 1  5 1.25893045E-13-5.24056551E-03-3.83780529E-05-9.23651257E-14-4.01829665E-03
 1  6 1.82194397E-03-1.31261518E-14 1.31787789E-02-2.28095604E-02 8.41908014E-14
 1  7-6.04016840E-03-1.55476409E-03 4.51150596E-13-2.37499777E-01 5.60963334E-02
 1  8 1.53432987E-12 1.63887677E-04-5.91322430E-05 5.39860932E-13-6.20352251E-03
 1  9-3.79790979E-03-1.11559859E-12 1.82298908E-03 1.94582327E-03 1.77740058E-13
 1 10-4.82891678E-02-1.30528125E-02-7.18612135E-13-4.40599708E-05 1.21830084E-04
 1 11 2.88440480E-14 1.69338615E-03 1.43052769E-03 1.82379944E-12 1.20616161E-04
 1 12 6.36514067E-05 4.64935125E-14-3.60838780E-05-1.23618094E-03-1.39038226E-12
 2  1-1.30423639E-03 7.24004988E-01 4.98729973E-13-1.57519304E-02-8.41104324E-02
 2  2 1.11589785E-12-5.38277172E-02-2.65842841E-01-1.39536432E-12 1.08756524E-01
 2  3 2.11163944E-02-3.93584836E-13-8.03890234E-02 6.14800087E-02 1.13361756E-12
 2  4 1.52259028E-02-3.17474954E-01-3.85099261E-16-2.31769473E-02-1.45860336E-02
 2  5-1.39648839E-12-1.48446136E-03 1.22251236E-03 4.81193249E-14 3.37712824E-03
 2  6 1.49638807E-04-2.54259131E-14 1.37904181E-02-1.46853573E-02 3.03488736E-14
 2  7 3.42986063E-04-2.18748118E-04 3.98716224E-14 2.71730006E-02-1.23459550E-01
 2  8-1.81638784E-13-7.64113252E-05 1.78918517E-04 7.55416918E-13 3.12877143E-02
 2  9-2.32955717E-03-1.50958059E-14-9.31467443E-04 8.30468711E-05 5.39875597E-13
 2 10-2.15781946E-02 1.73864908E-02 1.68360157E-12 2.34090724E-06-7.85008851E-05
 2 11-9.30969305E-14 1.47664002E-03 4.79545011E-04 4.88452811E-13-1.57816015E-04
 2 12 5.78300506E-05-2.32375462E-13-2.75240791E-03-3.37399905E-03 4.22593091E-13
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 3  2-8.93603944E-03-7.49821021E-13-1.10462836E-12-6.65308201E-02 2.56590992E-13
 3  3 1.16537784E-12 7.04062684E-03 1.56792195E-12-9.57204235E-13 7.09152077E-03
 3  4 1.21985181E-12-6.32461975E-13-6.74728205E-02-3.92350601E-13 1.36519008E-12
 3  5 2.40388583E-03-3.26552317E-14 3.90541919E-13 8.81619541E-03 2.02652939E-14
 3  6-8.22863217E-14 8.84451749E-03-1.96929059E-13-6.85553947E-14 2.82156843E-03
 3  7-6.52845054E-13-9.09800476E-14-9.79362353E-04-1.81607272E-12 3.83645803E-13
 3  8-6.34020182E-02-1.95939120E-13 8.27169285E-13 1.00390418E-04-9.26944948E-14
 3  9-3.76778710E-13 2.24698605E-03-8.12808170E-13-9.85094610E-13-4.09626130E-05
 3 10 7.41504060E-13 3.32689495E-13 5.51232559E-03-1.46499476E-13 7.08629062E-13
 3 11-7.94762300E-05 5.40891403E-14-4.25393117E-13-8.23187977E-03 7.14540456E-13
 3 12-1.80263169E-13 1.52232104E-04-7.03853666E-13 1.84568240E-13 1.29043844E-02
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 4  2 9.91177314E-13-1.61738356E-02 3.76279090E-02-2.56668560E-13-2.08565776E-01
 4  3-1.38333194E-01 3.20759173E-13-1.52896803E-01 9.60490642E-02 3.60937822E-13
 4  4-5.51364057E-02-1.07633264E-02 4.04150656E-13-5.24058157E-03-3.83746731E-05
 4  5-3.57200876E-13 1.00762048E-02 1.35441635E-02-3.17906810E-15 1.31787835E-02
 4  6-2.28095330E-02-3.61855838E-15-4.01828407E-03 1.82194616E-03 2.96880568E-13
 4  7-2.37499799E-01 5.60963871E-02-9.95817108E-13-6.04016924E-03-1.55476205E-03
 4  8-4.38373060E-14-6.20354435E-03-3.79790493E-03 2.58045202E-13 1.63887979E-04
 4  9-5.91316690E-05-1.22775076E-13-4.82891600E-02-1.30528009E-02-1.98816461E-13
 4 10 1.82299052E-03 1.94582398E-03-2.25785436E-13 1.69338969E-03 1.43052306E-03
 4 11-1.03927166E-13-4.40601496E-05 1.21829297E-04 5.08739196E-13-3.60907017E-05
 4 12-1.23618554E-03 1.00335308E-13 1.20615350E-04 6.36511696E-05-1.06076335E-13
 5  1-1.57519293E-02-8.41104324E-02-9.42829050E-13-1.30425580E-03 7.24004913E-01
 5  2 6.54921106E-13 1.08756547E-01 2.11163777E-02 1.10358015E-12-5.38276671E-02
 5  3-2.65842954E-01 7.71997654E-14 1.52258104E-02-3.17474817E-01-2.09390368E-12
 5  4-8.03890454E-02 6.14800514E-02-3.31477005E-13-1.48444969E-03 1.22250222E-03
 5  5-4.26713037E-13-2.31769928E-02-1.45860533E-02 1.65981457E-13 1.37904369E-02
 5  6-1.46853583E-02 2.41157548E-13 3.37713369E-03 1.49631651E-04 1.37904169E-13
 5  7 2.71730594E-02-1.23459508E-01 9.88735623E-13 3.42984861E-04-2.18742574E-04
 5  8 1.30771251E-12 3.12877040E-02-2.32954667E-03-4.85672192E-13-7.64102469E-05
 5  9 1.78917945E-04-4.71856382E-13-2.15781772E-02 1.73864957E-02 8.68006219E-14
 5 10-9.31465253E-04 8.30450813E-05 1.58006423E-13 1.47664054E-03 4.79547232E-04
 5 11-8.81332639E-14 2.34051792E-06-7.85022432E-05 5.47932123E-13-2.75240628E-03
 5 12-3.37399727E-03-3.00744852E-13-1.57816656E-04 5.78303644E-05-1.16017444E-12
 6  1-7.39408573E-13 1.11589785E-12-8.93603944E-03 9.91177314E-13 6.54921106E-13
 6  2 1.57738521E-01-1.21303074E-12-8.66758315E-13 7.04067430E-03-7.85250132E-13
 6  3 7.64420999E-14-6.65305569E-02-3.13654039E-13 4.85175581E-14-6.74727127E-02
 6  4-4.29864942E-13 2.26861433E-13 7.09140910E-03 1.09150235E-13-6.13539930E-13
 6  5 8.81616450E-03 2.48792305E-13-7.21208699E-13 2.40385535E-03 2.81073047E-13
 6  6 3.39372242E-13 2.82153754E-03 1.92644635E-13 1.04996747E-13 8.84456064E-03
 6  7-1.51301807E-13-5.03103714E-13-6.34019028E-02 1.33001302E-12 1.25120318E-12
 6  8-9.79315988E-04-7.27650076E-14 1.18697261E-13 2.24698020E-03 3.12767561E-13
 6  9-1.20332106E-12 1.00390003E-04 1.51944896E-13-1.42452588E-14 5.51231299E-03
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 6 11-8.23187828E-03 2.79352865E-13-1.25304439E-12-7.94732834E-05 2.92028920E-13
 6 12-8.21677620E-14 1.29043803E-02-1.31863065E-12 3.87675312E-13 1.52227125E-04
 7  1-2.08565921E-01-5.38277172E-02-7.49821021E-13-1.61738356E-02 1.08756547E-01
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 7  5-1.51648679E-12-5.01095581E-04-7.85848781E-04-6.25671104E-15-1.33503679E-02
 7  6 1.13072497E-02 1.59885483E-13-1.53509693E-03 4.08271431E-03 6.99945748E-14
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 7  8-9.09180750E-13 2.69832749E-04-1.67478768E-04-1.43427308E-13 2.02734487E-03
 7  9-2.49322067E-03 4.96092763E-13-1.70100477E-03-2.96434200E-03 3.02525171E-13
 7 10 2.89374403E-03 7.11760730E-03 3.06711223E-13 1.73342330E-04 3.32763223E-05
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 7 12 1.12796792E-05 3.66832523E-14-3.94048733E-04-9.21602241E-04 1.31365282E-12
 8  1-1.38333193E-01-2.65842841E-01-1.10462836E-12 3.76279090E-02 2.11163777E-02
 8  2-8.66758315E-13-5.40290237E-02 8.21673484E-01-7.67852204E-13-2.71457620E-02
 8  3-8.74299652E-03-1.19051635E-13 8.79330214E-02-1.52336475E-01-9.33761358E-13
 8  4 5.13775556E-03-5.92790266E-02-5.32818322E-14 1.09486059E-01-3.66127331E-01
 8  5 3.37384544E-12-5.99246709E-04 1.04556288E-03-1.22645984E-13-2.83254268E-02
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 8  8-4.58150943E-13 1.70219803E-03-1.59048965E-04 5.55906974E-14 2.16270005E-03
 8  9 1.50099766E-03 6.89632335E-14-1.44855789E-03-6.25558329E-04 1.98616079E-13
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 8 11 1.04455758E-12 5.86376358E-05-1.07859753E-04-1.95743145E-13 2.29147612E-04
 8 12 2.11801754E-04 5.90678463E-14 4.96867358E-04 7.95360552E-04 9.73093122E-13
 9  1-1.58808714E-12-1.39536432E-12-6.65308201E-02-2.56668560E-13 1.10358015E-12
 9  2 7.04067430E-03 2.04350476E-12-7.67852204E-13 1.40917003E-01-8.15820146E-13
 9  3-8.42089415E-13-7.05047147E-03 1.47395304E-12-6.83327547E-13-6.23971913E-02
 9  4 1.30364667E-12-5.77371247E-13 6.47555756E-03-5.03578881E-13 1.92835304E-12
 9  5-3.97300741E-02-2.52195945E-13 6.99116507E-13-9.00348602E-04-2.17001437E-13
 9  6-8.11880308E-14 3.61182590E-03-8.26692407E-14-1.30568961E-14 7.72351324E-03
 9  7-1.57314578E-12 6.85267885E-14 6.89009529E-03 7.63840377E-14 6.53557021E-13
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 9  9-2.60208802E-13-9.20532897E-04 5.75684441E-13 7.85050851E-13-4.60188591E-04
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 9 11 1.38668196E-04-2.33680780E-13 7.69184432E-13 3.30308118E-05-6.99030838E-14
 9 12 1.07536158E-14-3.24909684E-04 7.49673540E-13-2.17114868E-13 2.66838909E-05
10  1-1.61738461E-02 1.08756524E-01 2.56590992E-13-2.08565776E-01-5.38276671E-02
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53 12 3.19862983E-05 2.46821560E-14-7.50249854E-03-1.19351822E-03-1.08974716E-12
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 $END
----- START OF NORMAL MODES FOR -MOLPLT- PROGRAM -----
ATOMIC MASSES
    12.00000    12.00000    12.00000    12.00000    12.00000
    12.00000     1.00782     1.00782     1.00782     1.00782
    12.00000    12.00000     1.00782     1.00782    12.00000
    12.00000     1.00782     1.00782     1.00782     1.00782
MODE     1   FREQUENCY=  28.33185 (CM**-1)
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MODE     2   FREQUENCY=  23.63433 (CM**-1)
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MODE     3   FREQUENCY=   9.14738 (CM**-1)
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MODE     4   FREQUENCY=   0.00321 (CM**-1)
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MODE     5   FREQUENCY=   0.00191 (CM**-1)
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MODE     6   FREQUENCY=   0.00135 (CM**-1)
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MODE     7   FREQUENCY=  47.87085 (CM**-1)
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MODE     8   FREQUENCY=  81.18348 (CM**-1)
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MODE     9   FREQUENCY= 152.29735 (CM**-1)
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MODE    10   FREQUENCY= 183.70740 (CM**-1)
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MODE    11   FREQUENCY= 266.06909 (CM**-1)
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MODE    12   FREQUENCY= 300.25354 (CM**-1)
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MODE    13   FREQUENCY= 407.10589 (CM**-1)
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MODE    14   FREQUENCY= 422.25826 (CM**-1)
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MODE    15   FREQUENCY= 467.26015 (CM**-1)
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MODE    16   FREQUENCY= 491.20183 (CM**-1)
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MODE    17   FREQUENCY= 580.25506 (CM**-1)
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MODE    18   FREQUENCY= 656.60524 (CM**-1)
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MODE    19   FREQUENCY= 669.76631 (CM**-1)
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MODE    20   FREQUENCY= 705.49368 (CM**-1)
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MODE    21   FREQUENCY= 736.56902 (CM**-1)
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MODE    22   FREQUENCY= 809.79268 (CM**-1)
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MODE    23   FREQUENCY= 862.57897 (CM**-1)
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MODE    24   FREQUENCY= 891.16593 (CM**-1)
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MODE    25   FREQUENCY= 894.22229 (CM**-1)
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MODE    26   FREQUENCY= 979.88766 (CM**-1)
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MODE    32   FREQUENCY=1107.61376 (CM**-1)
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MODE    33   FREQUENCY=1107.76777 (CM**-1)
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MODE    35   FREQUENCY=1199.63072 (CM**-1)
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MODE    36   FREQUENCY=1256.50773 (CM**-1)
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MODE    37   FREQUENCY=1281.73777 (CM**-1)
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MODE    38   FREQUENCY=1296.03992 (CM**-1)
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 -2.973162010E-03  9.160321395E-03  1.319163187E-12
 -2.973132732E-03  9.160218182E-03  6.165954112E-14
 -6.585235176E-03 -8.899600667E-03 -8.077203504E-14
 -6.585387384E-03 -8.899817411E-03  4.983169428E-13
  7.931748564E-03 -1.092550166E-02 -5.095991012E-13
  7.932063617E-03 -1.092594438E-02 -2.732209484E-15
 -3.977217518E-02  1.740479970E-01 -1.151017088E-12
 -3.977377878E-02  1.740549586E-01 -3.921123013E-13
 -3.622727713E-02 -2.938917933E-02  2.061047913E-13
 -3.622870771E-02 -2.939034014E-02 -6.055729993E-14
 -7.948416612E-02  4.481495674E-01 -3.486175268E-14
 -7.948731189E-02  4.481673139E-01  3.918876644E-13
  4.564525760E-01 -1.428201451E-01 -1.259948260E-13
  4.564706112E-01 -1.428257929E-01 -1.715641616E-12
MODE    52   FREQUENCY=3395.46544 (CM**-1)
 -4.547151667E-05  1.325120446E-04  3.105144060E-13
  4.547173424E-05 -1.325167687E-04  3.577717147E-13
  9.849852089E-05  3.518473825E-04 -1.961941921E-13
 -9.849324987E-05 -3.518838490E-04  4.478368521E-14
  4.146577481E-04  8.415460785E-04  2.605976247E-13
 -4.146293003E-04 -8.415060252E-04 -1.481443067E-13
  8.172656001E-04 -2.779104143E-03  2.998556656E-13
 -8.174008796E-04  2.779517775E-03  3.687654833E-13
 -4.114835530E-03 -5.853303714E-03 -6.197538812E-13
  4.114560907E-03  5.852931871E-03  7.412863443E-13
  7.886785438E-03 -1.082397255E-02 -4.089817179E-13
 -7.886474128E-03  1.082355400E-02 -4.822830479E-14
 -3.941336313E-02  1.720674218E-01 -8.870155803E-14
  3.941183140E-02 -1.720606797E-01  4.822435265E-13
 -3.627166240E-02 -2.937011576E-02  8.722997234E-14
  3.627022383E-02  2.936895117E-02 -1.969073729E-13
 -7.956484723E-02  4.486893466E-01 -2.732578769E-13
  7.956169888E-02 -4.486716017E-01 -2.968317077E-13
  4.568557486E-01 -1.430511641E-01 -2.403330502E-13
 -4.568376407E-01  1.430454989E-01  5.891230078E-13
MODE    53   FREQUENCY=3433.64349 (CM**-1)
 -1.593622225E-03  4.114672992E-04  5.208674945E-14
 -1.590826619E-03  4.108245677E-04 -9.759195254E-14
  8.111297394E-04 -2.308249828E-03 -8.425761943E-14
  8.094927673E-04 -2.303823985E-03 -1.700899462E-14
  3.540434568E-05  6.983394305E-04  3.039526714E-14
  3.453035013E-05  6.976628199E-04  1.167844910E-13
 -8.500680927E-03  2.660022567E-02  5.476166364E-13
 -8.483567219E-03  2.654833188E-02  2.210304368E-13
 -4.655052683E-03 -5.982129682E-03  3.552514357E-15
 -4.649350834E-03 -5.974340425E-03  1.869207198E-13
  9.600645808E-03 -5.765723780E-02 -1.328671255E-13
  9.617652036E-03 -5.775906657E-02  9.707318453E-14
 -1.471515578E-01  6.298358450E-01 -3.626857138E-13
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  1.032456404E-02  1.385121981E-02  7.969679917E-14
  1.034251659E-02  1.387551630E-02 -1.889811611E-14
  2.777723617E-02 -1.444566334E-01  2.007350842E-13
  2.782578522E-02 -1.447089227E-01  1.083751953E-13
 -9.585363181E-02  2.987264298E-02 -4.493770866E-14
 -9.601971590E-02  2.992438251E-02 -2.594870695E-13
MODE    54   FREQUENCY=3433.68726 (CM**-1)
  1.582998510E-03 -3.651996480E-04  8.437825060E-14
 -1.585804005E-03  3.659273102E-04  1.090290266E-13
 -9.311605075E-04  2.516489505E-03  4.366683852E-14
  9.325995875E-04 -2.520585288E-03  8.627245022E-15
 -4.940705998E-04 -3.827368741E-04  3.849940934E-14
  4.941368381E-04  3.839745832E-04 -9.155480743E-15
  9.731501825E-03 -2.949997075E-02  2.179685056E-13
 -9.746594911E-03  2.954715825E-02  3.687153889E-14
  3.221686515E-03  4.402919136E-03 -1.688217276E-13
 -3.229949906E-03 -4.413536938E-03  3.161280151E-13
  9.650735950E-03 -5.780033231E-02 -1.012044641E-13
 -9.633794890E-03  5.769856821E-02 -1.194999872E-13
 -1.475279995E-01  6.314551861E-01 -4.788911604E-14
  1.472683136E-01 -6.303435466E-01  4.481263695E-13
  1.018533291E-02  1.378763814E-02  1.337198096E-14
 -1.016711957E-02 -1.376319790E-02 -9.562232421E-14
  2.754652655E-02 -1.431430568E-01 -3.034096936E-14
 -2.749752093E-02  1.428882110E-01 -8.279423939E-14
 -9.420942725E-02  2.934766334E-02 -5.056137937E-14
  9.404036650E-02 -2.929497775E-02 -1.255181474E-14
MODE    55   FREQUENCY=3448.46032 (CM**-1)
  2.186059763E-03  1.120858202E-03  2.051826225E-13
  2.186029846E-03  1.120823416E-03 -1.861795703E-13
  1.774560873E-02 -5.148507675E-02  3.685437533E-13
  1.774535856E-02 -5.148433755E-02  1.634874741E-14
  1.225982511E-02  1.932775301E-02 -4.599757496E-14
  1.225969380E-02  1.932754545E-02  1.925244630E-13
 -2.125964493E-01  5.790046536E-01 -2.032311813E-12
 -2.125934712E-01  5.789963609E-01 -1.708905352E-13
 -1.697698440E-01 -2.101269633E-01  3.522333596E-13
 -1.697679682E-01 -2.101246611E-01 -4.771685557E-13
 -4.483747416E-04  2.802634086E-03 -2.231455628E-13
 -4.483761448E-04  2.802638207E-03  7.560883341E-15
  6.191359135E-03 -3.004267408E-02 -1.487827796E-12
  6.191374797E-03 -3.004273077E-02  2.776587346E-13
  3.327463766E-04 -2.612993295E-04  1.143750546E-13
  3.327383806E-04 -2.612999239E-04 -2.576345596E-13
  6.618888403E-04 -1.321302937E-03 -6.087185303E-13
  6.618788618E-04 -1.321267204E-03 -3.079924343E-13
 -6.408707125E-03  1.773114290E-03 -3.028224307E-14
 -6.408638347E-03  1.773091723E-03 -2.602078660E-12
MODE    56   FREQUENCY=3451.94994 (CM**-1)
 -1.615226810E-03 -2.576077542E-03 -1.321463620E-13
  1.615255250E-03  2.576088851E-03 -9.909230416E-15
 -1.812143357E-02  5.157355526E-02 -1.949263811E-13
  1.812166023E-02 -5.157421548E-02 -3.445723239E-14
 -1.229974205E-02 -1.864652833E-02 -5.021788378E-14
  1.229998056E-02  1.864687368E-02 -9.822346066E-15
  2.134760656E-01 -5.802578758E-01  4.611616807E-12
 -2.134788568E-01  5.802653128E-01 -6.031336316E-14
  1.682991205E-01  2.070075244E-01 -1.387612946E-13
 -1.683022114E-01 -2.070113583E-01 -3.833909839E-14
 -5.148190241E-04  2.538001816E-03  6.199098074E-14
  5.148130334E-04 -2.537949652E-03  1.633339123E-14
  6.551401045E-03 -2.891022488E-02  6.289504764E-13
 -6.551290263E-03  2.890966834E-02 -2.023740627E-14
 -6.813183747E-04 -3.758938324E-04  4.416369285E-14
  6.813222192E-04  3.758867727E-04  9.540993448E-14
 -1.417428763E-03  5.527956896E-03  3.782675863E-13
  1.417435757E-03 -5.527950212E-03  3.987931423E-13
  5.478551966E-03 -1.812294218E-03 -5.003108692E-14
 -5.478639359E-03  1.812318299E-03  1.482970057E-12
MODE    57   FREQUENCY=3471.75759 (CM**-1)
  3.283894903E-05  3.743780772E-03  5.233641536E-14
  3.289673086E-05  3.743751800E-03  5.901020100E-15
  1.139889791E-02 -2.264494738E-02  1.140096298E-13
  1.139919027E-02 -2.264558869E-02  8.634459262E-15
 -3.610824993E-02 -4.209694798E-02  1.473744409E-14
 -3.610907155E-02 -4.209791231E-02 -1.710449039E-14
 -9.386032007E-02  2.506707677E-01 -9.189541647E-13
 -9.386290731E-02  2.506777187E-01 -3.813355279E-14
  3.906496159E-01  4.767773660E-01  6.774493324E-14
  3.906584721E-01  4.767882460E-01 -2.633194941E-13
 -1.662804645E-04 -6.823460902E-05 -1.955376287E-14
 -1.662773037E-04 -6.826779401E-05 -2.128966011E-14
  1.390830988E-03 -2.759323343E-03 -1.360986866E-13
  1.390791159E-03 -2.759020493E-03  1.971257677E-13
 -7.488502115E-04  2.122371185E-04 -4.774235529E-14
 -7.488629765E-04  2.122479683E-04 -7.737345839E-14
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 -1.327418350E-03  2.335799424E-03  6.787619107E-14
  7.862033188E-03 -2.444756042E-03  3.986636951E-13
  7.862200524E-03 -2.444802856E-03 -7.645800568E-13
MODE    58   FREQUENCY=3474.71783 (CM**-1)
  2.075554334E-03 -1.459706074E-03  7.501338475E-14
 -2.075550037E-03  1.459793149E-03  3.817299849E-14
  1.097012338E-02 -2.280027922E-02  6.000770941E-14
 -1.096987852E-02  2.279980652E-02  2.684630026E-14
 -3.622427959E-02 -4.247255926E-02  5.962987301E-14
  3.622340900E-02  4.247154510E-02  3.490874541E-14
 -9.186252132E-02  2.470668179E-01 -1.802198478E-12
  9.186056930E-02 -2.470615532E-01 -1.844647891E-13
  3.913591105E-01  4.780332201E-01  6.529337159E-14
 -3.913496955E-01 -4.780217838E-01 -8.255394780E-13
  8.473436033E-05 -9.813105807E-04 -3.873226334E-14
 -8.473572638E-05  9.812976207E-04 -6.163981150E-15
 -7.919089689E-04  8.273790170E-03  1.153385399E-13
  7.919164291E-04 -8.273734566E-03 -8.013034848E-14
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  7.156110409E-04 -4.561212303E-04 -5.165959134E-15
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  8.397840308E-04  4.167668420E-04  1.439354282E-13
  8.531857684E-03 -2.405937502E-03 -2.596019429E-13
 -8.531649178E-03  2.405872826E-03 -3.017964576E-13
MODE    59   FREQUENCY=3546.77586 (CM**-1)
 -3.131017764E-04 -1.503144721E-04  2.898065015E-14
 -3.125049849E-04 -1.500154566E-04 -6.596256526E-16
  1.286106794E-05  4.690816298E-05 -1.167640768E-14
  1.299458868E-05  4.672724786E-05  3.864766902E-15
 -1.952261754E-04 -2.465588703E-04  1.348264756E-14
 -1.957902894E-04 -2.472055054E-04  2.851267916E-14
  1.198352318E-04 -7.072543105E-06  1.085056575E-13
  1.193151046E-04 -5.792359100E-06 -1.555997788E-14
  2.888497200E-03  4.073321893E-03 -6.855115467E-14
  2.895777679E-03  4.083131157E-03  1.699550740E-14
  6.897490867E-04 -3.148231983E-03 -2.117461861E-14
  6.910470182E-04 -3.154196961E-03 -1.415781278E-14
 -6.581073478E-03  3.650793860E-02  2.476537148E-15
 -6.593533357E-03  3.657699294E-02  3.443510462E-14
  4.396297291E-02 -5.037728432E-02  9.238769221E-15
  4.404587164E-02 -5.047227943E-02  6.030491108E-14
 -7.784762741E-02  4.683285580E-01 -8.389344809E-14
 -7.799443388E-02  4.692117612E-01  1.628098935E-13
 -4.443595442E-01  1.325807096E-01  1.041275604E-13
 -4.451974660E-01  1.328306921E-01 -1.343309654E-12
MODE    60   FREQUENCY=3546.78835 (CM**-1)
  3.164916645E-04  1.584035241E-04 -1.140356935E-14
 -3.170810332E-04 -1.586859888E-04  4.477413925E-15
  7.112150801E-05 -9.644883711E-05 -1.735244956E-14
 -7.109720432E-05  9.653723270E-05 -1.965309179E-15
 -3.002743890E-04 -3.440852611E-04  1.413778192E-14
  2.999044799E-04  3.436182730E-04 -1.504899832E-14
 -2.781434694E-04  6.839558395E-04  5.399752028E-14
  2.783694921E-04 -6.839687972E-04  7.860499796E-14
  3.874802178E-03  5.217503386E-03 -4.915735166E-14
 -3.869334051E-03 -5.209800695E-03  7.266160445E-14
  6.900678924E-04 -3.169652757E-03 -2.179719988E-14
 -6.887661633E-04  3.163714437E-03  4.455364328E-15
 -6.619939683E-03  3.669376434E-02  1.248657692E-14
  6.607528099E-03 -3.662490269E-02 -3.494658550E-14
  4.404078451E-02 -5.046954234E-02  5.515178813E-15
 -4.395788115E-02  5.037453857E-02 -6.695515704E-14
 -7.799725013E-02  4.692355334E-01 -9.348900651E-14
  7.785043944E-02 -4.683523333E-01 -1.651737646E-13
 -4.451554257E-01  1.328082648E-01  9.335147042E-14
  4.443174707E-01 -1.325582454E-01  1.347356848E-12
----- END OF NORMAL MODES FOR -MOLPLT- PROGRAM -----
----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
divinylbenzene                                                                  
GAUSSIAN             35 MOL ORBITALS    180 PRIMITIVES       20 NUCLEI
  C    1    (CENTRE  1)   2.67238738 -0.44749758  0.00000000  CHARGE =  6.0
  C    2    (CENTRE  2)  -2.67238738  0.44749758  0.00000000  CHARGE =  6.0
  C    3    (CENTRE  3)   0.92409607 -2.48829832  0.00000000  CHARGE =  6.0
  C    4    (CENTRE  4)  -0.92409607  2.48829832  0.00000000  CHARGE =  6.0
  C    5    (CENTRE  5)  -1.69031534 -2.05375131  0.00000000  CHARGE =  6.0
  C    6    (CENTRE  6)   1.69031534  2.05375131  0.00000000  CHARGE =  6.0
  H    7    (CENTRE  7)   1.64148120 -4.43670285  0.00000000  CHARGE =  1.0
  H    8    (CENTRE  8)  -1.64148120  4.43670285  0.00000000  CHARGE =  1.0
  H    9    (CENTRE  9)  -2.99887921 -3.66161222  0.00000000  CHARGE =  1.0
  H   10    (CENTRE 10)   2.99887921  3.66161222  0.00000000  CHARGE =  1.0
  C   11    (CENTRE 11)  -5.44643263  1.01007345  0.00000000  CHARGE =  6.0
  C   12    (CENTRE 12)   5.44643263 -1.01007345  0.00000000  CHARGE =  6.0
  H   13    (CENTRE 13)  -5.92030947  3.03595381  0.00000000  CHARGE =  1.0
  H   14    (CENTRE 14)   5.92030947 -3.03595381  0.00000000  CHARGE =  1.0
  C   15    (CENTRE 15)  -7.33549999 -0.68822428  0.00000000  CHARGE =  6.0
  C   16    (CENTRE 16)   7.33549999  0.68822428  0.00000000  CHARGE =  6.0
  H   17    (CENTRE 17)  -6.99471192 -2.73108679  0.00000000  CHARGE =  1.0
  H   18    (CENTRE 18)   6.99471192  2.73108679  0.00000000  CHARGE =  1.0
  H   19    (CENTRE 19)  -9.31998279 -0.09099694  0.00000000  CHARGE =  1.0
  H   20    (CENTRE 20)   9.31998279  0.09099694  0.00000000  CHARGE =  1.0
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  2  2  2  2  2
CENTRE ASSIGNMENTS    2  2  2  2  2  2  2  2  2  2  3  3  3  3  3  3  3  3  3  3
CENTRE ASSIGNMENTS    3  3  3  3  3  4  4  4  4  4  4  4  4  4  4  4  4  4  4  4
CENTRE ASSIGNMENTS    5  5  5  5  5  5  5  5  5  5  5  5  5  5  5  6  6  6  6  6
CENTRE ASSIGNMENTS    6  6  6  6  6  6  6  6  6  6  7  7  7  8  8  8  9  9  9 10
CENTRE ASSIGNMENTS   10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12
CENTRE ASSIGNMENTS   12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 15 15
CENTRE ASSIGNMENTS   15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16
CENTRE ASSIGNMENTS   16 16 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20
TYPE ASSIGNMENTS      1  1  1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1
TYPE ASSIGNMENTS      1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  2  2  2  3
TYPE ASSIGNMENTS      3  3  4  4  4  1  1  1  1  1  1  2  2  2  3  3  3  4  4  4
TYPE ASSIGNMENTS      1  1  1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1
TYPE ASSIGNMENTS      1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  1  1  1  1
TYPE ASSIGNMENTS      1  1  1  1  1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1
TYPE ASSIGNMENTS      1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  1  1
TYPE ASSIGNMENTS      1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  2
TYPE ASSIGNMENTS      2  2  3  3  3  4  4  4  1  1  1  1  1  1  1  1  1  1  1  1
EXPONENTS  7.1616837E+01 1.3045096E+01 3.5305122E+00 2.9412494E+00 6.8348310E-01
EXPONENTS  2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01
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END DATA
B3LYP    ENERGY =     -382.0506353313   VIRIAL(-V/T)  =   2.01651578
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----