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 14 12:09:54 2017
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-03-3.50348744E-03 0.00000000E+00
 1  5 1.90508794E-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  9-6.77076464E-03 4.00961528E-03-9.13514251E-04 0.00000000E+00-3.20154433E-04
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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.   -6.8230563548E-04   -3.3043579590E-04    1.0977546996E-18
C            6.    6.8229503252E-04    3.3068227425E-04   -2.1141942363E-18
C            6.    1.1692428707E-03   -2.5114034768E-04   -1.0130514049E-18
C            6.   -1.1692766648E-03    2.5081183193E-04    9.1394855009E-19
C            6.    2.4534672853E-04   -1.3489394136E-03    1.4230153514E-18
C            6.   -2.4537216454E-04    1.3490925453E-03   -2.2836008258E-18
H            1.   -2.2627579893E-04   -2.8911881783E-05   -3.6761229911E-19
H            1.    2.2632823255E-04    2.8904446178E-05    2.4923944473E-19
H            1.   -2.3913507947E-04    8.4642727941E-04    8.5550327673E-19
H            1.    2.3913195677E-04   -8.4644846422E-04    3.1170812459E-19
C            6.    7.6551156999E-04   -6.7148401894E-04    1.9718927012E-18
C            6.   -7.6546207422E-04    6.7143396509E-04    1.3721933746E-19
H            1.   -6.8934850084E-04    1.7964718628E-04    1.0164395367E-20
H            1.    6.8933375743E-04   -1.7965856522E-04   -8.1823382705E-19
C            6.    1.5890262139E-04    1.2947455384E-04    5.0144350477E-19
C            6.   -1.5891698160E-04   -1.2944895901E-04   -2.9815559743E-19
H            1.    3.7972121187E-04    2.9458156580E-04   -5.2177229551E-19
H            1.   -3.7972394643E-04   -2.9457873511E-04   -3.3034284943E-20
H            1.   -2.6926972741E-04    1.2248236927E-04   -2.7105054312E-20
H            1.    2.6927259320E-04   -1.2249183617E-04    2.9815559743E-19
 $END
 $HESS
ENERGY IS     -382.0506353313 E(NUC) IS      445.9370123699
 1  1 7.02985226E-01-1.30423639E-03 1.13566920E-12 1.01039757E-02-1.57519293E-02
 1  2-7.39408578E-13-2.08565921E-01-1.38333193E-01-1.58808970E-12-1.61738461E-02
 1  3 3.76278323E-02 5.39155511E-14-5.51364268E-02-1.07633586E-02 7.67871591E-13
 1  4-1.52896708E-01 9.60492131E-02 5.27991068E-13 1.00762252E-02 1.35441983E-02
 1  5 1.25893009E-13-5.24056551E-03-3.83780529E-05-9.23651245E-14-4.01829665E-03
 1  6 1.82194397E-03-1.31261529E-14 1.31787789E-02-2.28095604E-02 8.41907910E-14
 1  7-6.04016840E-03-1.55476409E-03 4.51150587E-13-2.37499777E-01 5.60963334E-02
 1  8 1.53433084E-12 1.63887677E-04-5.91322430E-05 5.39860934E-13-6.20352251E-03
 1  9-3.79790979E-03-1.11559878E-12 1.82298908E-03 1.94582327E-03 1.77740063E-13
 1 10-4.82891678E-02-1.30528125E-02-7.18612209E-13-4.40599708E-05 1.21830084E-04
 1 11 2.88440447E-14 1.69338615E-03 1.43052769E-03 1.82379937E-12 1.20616161E-04
 1 12 6.36514067E-05 4.64935140E-14-3.60838780E-05-1.23618094E-03-1.39038228E-12
 2  1-1.30423639E-03 7.24004988E-01 4.98731067E-13-1.57519304E-02-8.41104324E-02
 2  2 1.11589784E-12-5.38277172E-02-2.65842841E-01-1.39536932E-12 1.08756524E-01
 2  3 2.11163944E-02-3.93584901E-13-8.03890234E-02 6.14800087E-02 1.13361765E-12
 2  4 1.52259028E-02-3.17474954E-01-3.85406595E-16-2.31769473E-02-1.45860336E-02
 2  5-1.39648835E-12-1.48446136E-03 1.22251236E-03 4.81193112E-14 3.37712824E-03
 2  6 1.49638807E-04-2.54259141E-14 1.37904181E-02-1.46853573E-02 3.03487208E-14
 2  7 3.42986063E-04-2.18748118E-04 3.98716223E-14 2.71730006E-02-1.23459550E-01
 2  8-1.81638554E-13-7.64113252E-05 1.78918517E-04 7.55416918E-13 3.12877143E-02
 2  9-2.32955717E-03-1.50957289E-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 11-9.30969311E-14 1.47664002E-03 4.79545011E-04 4.88452823E-13-1.57816015E-04
 2 12 5.78300506E-05-2.32375461E-13-2.75240791E-03-3.37399905E-03 4.22593099E-13
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 3  5 2.40388583E-03-3.26552282E-14 3.90541926E-13 8.81619541E-03 2.02653028E-14
 3  6-8.22863211E-14 8.84451749E-03-1.96929105E-13-6.85553109E-14 2.82156843E-03
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 3 12-1.80263167E-13 1.52232104E-04-7.03853678E-13 1.84568241E-13 1.29043844E-02
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 4  7-2.37499799E-01 5.60963871E-02-9.95819654E-13-6.04016924E-03-1.55476205E-03
 4  8-4.38372990E-14-6.20354435E-03-3.79790493E-03 2.58045202E-13 1.63887979E-04
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 4 10 1.82299052E-03 1.94582398E-03-2.25785441E-13 1.69338969E-03 1.43052306E-03
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 4 12-1.23618554E-03 1.00335292E-13 1.20615350E-04 6.36511696E-05-1.06076331E-13
 5  1-1.57519293E-02-8.41104324E-02-9.42829042E-13-1.30425580E-03 7.24004913E-01
 5  2 6.54920793E-13 1.08756547E-01 2.11163777E-02 1.10358004E-12-5.38276671E-02
 5  3-2.65842954E-01 7.72001150E-14 1.52258104E-02-3.17474817E-01-2.09390646E-12
 5  4-8.03890454E-02 6.14800514E-02-3.31477080E-13-1.48444969E-03 1.22250222E-03
 5  5-4.26713041E-13-2.31769928E-02-1.45860533E-02 1.65981471E-13 1.37904369E-02
 5  6-1.46853583E-02 2.41157650E-13 3.37713369E-03 1.49631651E-04 1.37904167E-13
 5  7 2.71730594E-02-1.23459508E-01 9.88735136E-13 3.42984861E-04-2.18742574E-04
 5  8 1.30771251E-12 3.12877040E-02-2.32954667E-03-4.85672106E-13-7.64102469E-05
 5  9 1.78917945E-04-4.71856382E-13-2.15781772E-02 1.73864957E-02 8.68005927E-14
 5 10-9.31465253E-04 8.30450813E-05 1.58006419E-13 1.47664054E-03 4.79547232E-04
 5 11-8.81332375E-14 2.34051792E-06-7.85022432E-05 5.47932123E-13-2.75240628E-03
 5 12-3.37399727E-03-3.00744850E-13-1.57816656E-04 5.78303644E-05-1.16017444E-12
 6  1-7.39408578E-13 1.11589784E-12-8.93603944E-03 9.91169403E-13 6.54920793E-13
 6  2 1.57738521E-01-1.21303079E-12-8.66758324E-13 7.04067430E-03-7.85249983E-13
 6  3 7.64406583E-14-6.65305569E-02-3.13652708E-13 4.85199981E-14-6.74727127E-02
 6  4-4.29864888E-13 2.26861444E-13 7.09140910E-03 1.09150236E-13-6.13539921E-13
 6  5 8.81616450E-03 2.48792243E-13-7.21208735E-13 2.40385535E-03 2.81073039E-13
 6  6 3.39372255E-13 2.82153754E-03 1.92644636E-13 1.04996738E-13 8.84456064E-03
 6  7-1.51306515E-13-5.03104617E-13-6.34019028E-02 1.33001303E-12 1.25120317E-12
 6  8-9.79315988E-04-7.27649520E-14 1.18697267E-13 2.24698020E-03 3.12767560E-13
 6  9-1.20332106E-12 1.00390003E-04 1.51944866E-13-1.42452683E-14 5.51231299E-03
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 6 12-8.21677673E-14 1.29043803E-02-1.31863065E-12 3.87675312E-13 1.52227125E-04
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 7  8-9.09180532E-13 2.69832749E-04-1.67478768E-04-1.43427309E-13 2.02734487E-03
 7  9-2.49322067E-03 4.96092739E-13-1.70100477E-03-2.96434200E-03 3.02525173E-13
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 7 12 1.12796792E-05 3.66832533E-14-3.94048733E-04-9.21602241E-04 1.31365282E-12
 8  1-1.38333193E-01-2.65842841E-01-1.10462792E-12 3.76279090E-02 2.11163777E-02
 8  2-8.66758324E-13-5.40290237E-02 8.21673484E-01-7.67854955E-13-2.71457620E-02
 8  3-8.74299652E-03-1.19051677E-13 8.79330214E-02-1.52336475E-01-9.33761787E-13
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 8  8-4.58151038E-13 1.70219803E-03-1.59048965E-04 5.55906986E-14 2.16270005E-03
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 8 12 2.11801754E-04 5.90678468E-14 4.96867358E-04 7.95360552E-04 9.73093119E-13
 9  1-1.58808970E-12-1.39536932E-12-6.65308201E-02-2.56668585E-13 1.10358004E-12
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 9  7-1.57314579E-12 6.85267794E-14 6.89009529E-03 7.63839199E-14 6.53557052E-13
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 9  9-2.60208808E-13-9.20532897E-04 5.75684431E-13 7.85050848E-13-4.60188591E-04
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10  2-7.85249983E-13-7.64654780E-02-2.71457620E-02-8.15820180E-13 7.55759049E-01
10  3-5.40291550E-02 4.71964035E-14 7.51302489E-02-5.32359298E-02 5.33450026E-13
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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=   0.00302 (CM**-1)
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MODE     5   FREQUENCY=   0.00272 (CM**-1)
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MODE     6   FREQUENCY=   0.00149 (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    38   FREQUENCY=1296.03992 (CM**-1)
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 -2.973132732E-03  9.160218182E-03  6.181655743E-14
 -6.585235177E-03 -8.899600667E-03 -8.065088773E-14
 -6.585387384E-03 -8.899817411E-03  4.981542970E-13
  7.931748564E-03 -1.092550166E-02 -5.095696183E-13
  7.932063617E-03 -1.092594438E-02 -2.627047462E-15
 -3.977217518E-02  1.740479970E-01 -1.150952519E-12
 -3.977377877E-02  1.740549586E-01 -3.921537727E-13
 -3.622727713E-02 -2.938917933E-02  2.060966655E-13
 -3.622870771E-02 -2.939034013E-02 -6.052124438E-14
 -7.948416612E-02  4.481495674E-01 -3.481793229E-14
 -7.948731189E-02  4.481673139E-01  3.917183227E-13
  4.564525760E-01 -1.428201451E-01 -1.259952040E-13
  4.564706112E-01 -1.428257929E-01 -1.715640328E-12
MODE    52   FREQUENCY=3395.46544 (CM**-1)
 -4.547151667E-05  1.325120446E-04  3.105925263E-13
  4.547173424E-05 -1.325167687E-04  3.577234529E-13
  9.849852089E-05  3.518473825E-04 -1.962774806E-13
 -9.849324987E-05 -3.518838490E-04  4.476515666E-14
  4.146577481E-04  8.415460785E-04  2.606647281E-13
 -4.146293003E-04 -8.415060252E-04 -1.481133841E-13
  8.172656002E-04 -2.779104143E-03  2.997174275E-13
 -8.174008796E-04  2.779517775E-03  3.686056050E-13
 -4.114835530E-03 -5.853303714E-03 -6.195071586E-13
  4.114560907E-03  5.852931871E-03  7.413995267E-13
  7.886785438E-03 -1.082397255E-02 -4.089682039E-13
 -7.886474128E-03  1.082355400E-02 -4.835750385E-14
 -3.941336313E-02  1.720674218E-01 -8.876673512E-14
  3.941183140E-02 -1.720606797E-01  4.825200027E-13
 -3.627166240E-02 -2.937011576E-02  8.721209127E-14
  3.627022384E-02  2.936895117E-02 -1.970315643E-13
 -7.956484723E-02  4.486893466E-01 -2.732358992E-13
  7.956169888E-02 -4.486716017E-01 -2.968766351E-13
  4.568557486E-01 -1.430511641E-01 -2.401835263E-13
 -4.568376407E-01  1.430454989E-01  5.891217244E-13
MODE    53   FREQUENCY=3433.64349 (CM**-1)
 -1.593622226E-03  4.114672996E-04  5.213257005E-14
 -1.590826618E-03  4.108245674E-04 -9.760181148E-14
  8.111297403E-04 -2.308249831E-03 -8.424985258E-14
  8.094927664E-04 -2.303823983E-03 -1.700060670E-14
  3.540434614E-05  6.983394308E-04  3.040337338E-14
  3.453034967E-05  6.976628195E-04  1.168374163E-13
 -8.500680936E-03  2.660022570E-02  5.475845609E-13
 -8.483567210E-03  2.654833185E-02  2.210162890E-13
 -4.655052686E-03 -5.982129687E-03  3.556955795E-15
 -4.649350831E-03 -5.974340421E-03  1.870092246E-13
  9.600645799E-03 -5.765723774E-02 -1.328695067E-13
  9.617652045E-03 -5.775906662E-02  9.709596964E-14
 -1.471515576E-01  6.298358444E-01 -3.626799005E-13
 -1.474114975E-01  6.309483122E-01 -4.126095519E-13
  1.032456403E-02  1.385121979E-02  7.966031571E-14
  1.034251660E-02  1.387551631E-02 -1.892816240E-14
  2.777723615E-02 -1.444566332E-01  2.007114798E-13
  2.782578525E-02 -1.447089228E-01  1.083337238E-13
 -9.585363172E-02  2.987264295E-02 -4.489836345E-14
 -9.601971598E-02  2.992438253E-02 -2.594874444E-13
MODE    54   FREQUENCY=3433.68726 (CM**-1)
  1.582998509E-03 -3.651996476E-04  8.440178686E-14
 -1.585804006E-03  3.659273106E-04  1.090119065E-13
 -9.311605067E-04  2.516489503E-03  4.361209499E-14
  9.325995882E-04 -2.520585290E-03  8.606228266E-15
 -4.940705997E-04 -3.827368734E-04  3.851098969E-14
  4.941368382E-04  3.839745838E-04 -9.091162900E-15
  9.731501817E-03 -2.949997072E-02  2.180490725E-13
 -9.746594919E-03  2.954715828E-02  3.688823140E-14
  3.221686510E-03  4.402919131E-03 -1.688992655E-13
 -3.229949910E-03 -4.413536944E-03  3.161670565E-13
  9.650735959E-03 -5.780033236E-02 -1.012213578E-13
 -9.633794881E-03  5.769856816E-02 -1.194241204E-13
 -1.475279996E-01  6.314551867E-01 -4.800684199E-14
  1.472683135E-01 -6.303435460E-01  4.482058564E-13
  1.018533292E-02  1.378763815E-02  1.331084820E-14
 -1.016711956E-02 -1.376319789E-02 -9.562733192E-14
  2.754652658E-02 -1.431430569E-01 -3.020437151E-14
 -2.749752091E-02  1.428882109E-01 -8.293766140E-14
 -9.420942734E-02  2.934766337E-02 -5.040628003E-14
  9.404036641E-02 -2.929497772E-02 -1.255144569E-14
MODE    55   FREQUENCY=3448.46032 (CM**-1)
  2.186059763E-03  1.120858202E-03  2.051685070E-13
  2.186029846E-03  1.120823416E-03 -1.861649535E-13
  1.774560873E-02 -5.148507675E-02  3.685403551E-13
  1.774535856E-02 -5.148433755E-02  1.633405387E-14
  1.225982511E-02  1.932775301E-02 -4.602291087E-14
  1.225969380E-02  1.932754545E-02  1.924918502E-13
 -2.125964493E-01  5.790046536E-01 -2.032200601E-12
 -2.125934712E-01  5.789963609E-01 -1.708887426E-13
 -1.697698440E-01 -2.101269633E-01  3.521835359E-13
 -1.697679682E-01 -2.101246612E-01 -4.772045192E-13
 -4.483747416E-04  2.802634086E-03 -2.231552813E-13
 -4.483761448E-04  2.802638207E-03  7.544592617E-15
  6.191359135E-03 -3.004267408E-02 -1.487869479E-12
  6.191374797E-03 -3.004273077E-02  2.776395109E-13
  3.327463765E-04 -2.612993295E-04  1.143935816E-13
  3.327383806E-04 -2.612999239E-04 -2.576358115E-13
  6.618888403E-04 -1.321302937E-03 -6.086550630E-13
  6.618788618E-04 -1.321267204E-03 -3.079910843E-13
 -6.408707125E-03  1.773114290E-03 -3.035929156E-14
 -6.408638347E-03  1.773091723E-03 -2.602078683E-12
MODE    56   FREQUENCY=3451.94994 (CM**-1)
 -1.615226810E-03 -2.576077542E-03 -1.321685055E-13
  1.615255250E-03  2.576088851E-03 -9.889902297E-15
 -1.812143357E-02  5.157355526E-02 -1.949243739E-13
  1.812166023E-02 -5.157421548E-02 -3.447153274E-14
 -1.229974205E-02 -1.864652833E-02 -5.022758819E-14
  1.229998056E-02  1.864687368E-02 -9.849495316E-15
  2.134760656E-01 -5.802578758E-01  4.611665528E-12
 -2.134788568E-01  5.802653128E-01 -6.028973069E-14
  1.682991205E-01  2.070075244E-01 -1.387338468E-13
 -1.683022114E-01 -2.070113583E-01 -3.845787311E-14
 -5.148190241E-04  2.538001816E-03  6.199194017E-14
  5.148130334E-04 -2.537949652E-03  1.630688164E-14
  6.551401045E-03 -2.891022488E-02  6.289353143E-13
 -6.551290263E-03  2.890966834E-02 -2.029291750E-14
 -6.813183747E-04 -3.758938324E-04  4.418610088E-14
  6.813222192E-04  3.758867727E-04  9.541519258E-14
 -1.417428763E-03  5.527956897E-03  3.781995629E-13
  1.417435757E-03 -5.527950212E-03  3.988344517E-13
  5.478551966E-03 -1.812294218E-03 -5.001153540E-14
 -5.478639359E-03  1.812318299E-03  1.482970043E-12
MODE    57   FREQUENCY=3471.75759 (CM**-1)
  3.283894906E-05  3.743780772E-03  5.234621170E-14
  3.289673085E-05  3.743751800E-03  5.918256373E-15
  1.139889791E-02 -2.264494738E-02  1.140084683E-13
  1.139919027E-02 -2.264558869E-02  8.637468781E-15
 -3.610824993E-02 -4.209694798E-02  1.472664229E-14
 -3.610907155E-02 -4.209791231E-02 -1.711461536E-14
 -9.386032007E-02  2.506707677E-01 -9.189217179E-13
 -9.386290731E-02  2.506777187E-01 -3.815977796E-14
  3.906496159E-01  4.767773660E-01  6.771285115E-14
  3.906584721E-01  4.767882460E-01 -2.632354004E-13
 -1.662804645E-04 -6.823460903E-05 -1.955978851E-14
 -1.662773037E-04 -6.826779400E-05 -2.127391710E-14
  1.390830987E-03 -2.759323343E-03 -1.361262555E-13
  1.390791159E-03 -2.759020493E-03  1.971687511E-13
 -7.488502115E-04  2.122371185E-04 -4.774914187E-14
 -7.488629765E-04  2.122479683E-04 -7.737978063E-14
 -1.327399771E-03  2.335813542E-03 -6.758379864E-14
 -1.327418350E-03  2.335799424E-03  6.782510778E-14
  7.862033188E-03 -2.444756042E-03  3.987730529E-13
  7.862200524E-03 -2.444802856E-03 -7.645800356E-13
MODE    58   FREQUENCY=3474.71783 (CM**-1)
  2.075554334E-03 -1.459706074E-03  7.500433957E-14
 -2.075550037E-03  1.459793149E-03  3.816590773E-14
  1.097012338E-02 -2.280027922E-02  6.001844769E-14
 -1.096987852E-02  2.279980652E-02  2.685358883E-14
 -3.622427959E-02 -4.247255926E-02  5.963177046E-14
  3.622340900E-02  4.247154510E-02  3.488879182E-14
 -9.186252132E-02  2.470668179E-01 -1.802197310E-12
  9.186056930E-02 -2.470615532E-01 -1.844407460E-13
  3.913591105E-01  4.780332201E-01  6.527508567E-14
 -3.913496955E-01 -4.780217838E-01 -8.255646653E-13
  8.473436033E-05 -9.813105807E-04 -3.872884739E-14
 -8.473572638E-05  9.812976207E-04 -6.186249834E-15
 -7.919089689E-04  8.273790170E-03  1.152826772E-13
  7.919164291E-04 -8.273734566E-03 -8.017592384E-14
 -7.156308393E-04  4.561290246E-04  1.882102333E-14
  7.156110409E-04 -4.561212303E-04 -5.158510157E-15
 -8.398116799E-04 -4.167302460E-04 -4.249404477E-13
  8.397840308E-04  4.167668420E-04  1.439815436E-13
  8.531857683E-03 -2.405937502E-03 -2.596516205E-13
 -8.531649178E-03  2.405872826E-03 -3.017964836E-13
MODE    59   FREQUENCY=3546.77586 (CM**-1)
 -3.131017762E-04 -1.503144720E-04  2.895661312E-14
 -3.125049852E-04 -1.500154567E-04 -6.261052581E-16
  1.286106800E-05  4.690816289E-05 -1.164786761E-14
  1.299458862E-05  4.672724795E-05  3.809056069E-15
 -1.952261757E-04 -2.465588706E-04  1.342543441E-14
 -1.957902891E-04 -2.472055051E-04  2.853646580E-14
  1.198352316E-04 -7.072542483E-06  1.084378344E-13
  1.193151049E-04 -5.792359724E-06 -1.563933653E-14
  2.888497204E-03  4.073321898E-03 -6.841760103E-14
  2.895777675E-03  4.083131152E-03  1.700522726E-14
  6.897490873E-04 -3.148231986E-03 -2.119755531E-14
  6.910470175E-04 -3.154196959E-03 -1.420889147E-14
 -6.581073484E-03  3.650793864E-02  2.495345761E-15
 -6.593533351E-03  3.657699291E-02  3.451804746E-14
  4.396297295E-02 -5.037728437E-02  9.251619097E-15
  4.404587160E-02 -5.047227939E-02  6.024481850E-14
 -7.784762748E-02  4.683285584E-01 -8.384044783E-14
 -7.799443381E-02  4.692117607E-01  1.628755566E-13
 -4.443595446E-01  1.325807097E-01  1.041318263E-13
 -4.451974656E-01  1.328306920E-01 -1.343311091E-12
MODE    60   FREQUENCY=3546.78835 (CM**-1)
  3.164916647E-04  1.584035242E-04 -1.145164341E-14
 -3.170810330E-04 -1.586859886E-04  4.382376877E-15
  7.112150800E-05 -9.644883715E-05 -1.736901023E-14
 -7.109720433E-05  9.653723265E-05 -1.917297708E-15
 -3.002743889E-04 -3.440852609E-04  1.418698272E-14
  2.999044801E-04  3.436182733E-04 -1.506521080E-14
 -2.781434695E-04  6.839558395E-04  5.381176287E-14
  2.783694920E-04 -6.839687972E-04  7.850049592E-14
  3.874802176E-03  5.217503382E-03 -4.903714934E-14
 -3.869334053E-03 -5.209800699E-03  7.266678838E-14
  6.900678918E-04 -3.169652754E-03 -2.183911113E-14
 -6.887661639E-04  3.163714440E-03  4.510949968E-15
 -6.619939677E-03  3.669376431E-02  1.245110954E-14
  6.607528105E-03 -3.662490273E-02 -3.518159022E-14
  4.404078447E-02 -5.046954230E-02  5.543190720E-15
 -4.395788119E-02  5.037453862E-02 -6.686301507E-14
 -7.799725006E-02  4.692355330E-01 -9.327392750E-14
  7.785043951E-02 -4.683523337E-01 -1.651253812E-13
 -4.451554253E-01  1.328082647E-01  9.343668123E-14
  4.443174711E-01 -1.325582455E-01  1.347358285E-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
EXPONENTS  7.1616837E+01 1.3045096E+01 3.5305122E+00 2.9412494E+00 6.8348310E-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 -----