File: dvb_td_trplet.dat

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file content (2188 lines) | stat: -rw-r--r-- 172,577 bytes
 $DATA  
divinylbenzene                                                                  
CN       1

C           6.0     -1.4152533224      0.2302217854      0.0000000000
   STO     3
        
C           6.0      1.4152533224     -0.2302217854      0.0000000000
   STO     3
        
C           6.0     -0.4951331558      1.3144608674      0.0000000000
   STO     3
        
C           6.0      0.4951331558     -1.3144608674      0.0000000000
   STO     3
        
C           6.0      0.8894090436      1.0909493743      0.0000000000
   STO     3
        
C           6.0     -0.8894090436     -1.0909493743      0.0000000000
   STO     3
        
H           1.0     -0.8795511985      2.3437343748      0.0000000000
   STO     3
        
H           1.0      0.8795511985     -2.3437343748      0.0000000000
   STO     3
        
H           1.0      1.5779041557      1.9450061275      0.0000000000
   STO     3
        
H           1.0     -1.5779041557     -1.9450061275      0.0000000000
   STO     3
        
C           6.0      2.8845844962     -0.5210893778      0.0000000000
   STO     3
        
C           6.0     -2.8845844962      0.5210893778      0.0000000000
   STO     3
        
H           1.0      3.1403356810     -1.5919605685      0.0000000000
   STO     3
        
H           1.0     -3.1403356810      1.5919605685      0.0000000000
   STO     3
        
C           6.0      3.8800428103      0.3822535424      0.0000000000
   STO     3
        
C           6.0     -3.8800428103     -0.3822535424      0.0000000000
   STO     3
        
H           1.0      3.6946765858      1.4624389570      0.0000000000
   STO     3
        
H           1.0     -3.6946765858     -1.4624389570      0.0000000000
   STO     3
        
H           1.0      4.9316453546      0.0711049543      0.0000000000
   STO     3
        
H           1.0     -4.9316453546     -0.0711049543      0.0000000000
   STO     3
        
 $END      
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:36:38 2017
divinylbenzene                                                                  
E(R-B3LYP)=     -382.0506298052, E(NUC)=  445.9370123699,   18 ITERS
 $VEC   
 1  1 7.05682397E-01 3.18542446E-02 9.13791508E-04-1.51568122E-05-0.00000000E+00
 1  2-6.92852295E-01-3.12789461E-02 9.02196426E-04-1.58157947E-05-0.00000000E+00
 1  3-1.90921031E-02-7.80879721E-03 2.63850612E-03 3.57634212E-03-0.00000000E+00
 1  4 1.87380036E-02 7.68171420E-03 2.58381460E-03 3.51513785E-03-0.00000000E+00
 1  5 1.90464529E-02 7.64621131E-03 1.32652931E-03-4.12487693E-03-0.00000000E+00
 1  6-1.94038872E-02-7.77224680E-03 1.35903004E-03-4.19937388E-03-0.00000000E+00
 1  7 3.37623942E-04-3.33550465E-04-3.32270431E-04 3.36354086E-04 2.68010500E-02
 1  8 6.64733925E-03-3.94061877E-03 8.78541488E-04-0.00000000E+00-2.73016374E-02
 1  9-6.77160175E-03-4.01430741E-03 8.94952145E-04-0.00000000E+00-3.20118472E-04
 1 10 3.26230186E-04-1.77330436E-04-4.66530607E-04 2.78759068E-04-5.26384923E-06
 1 11-0.00000000E+00 1.80843397E-04 4.75201464E-04 2.84033598E-04-5.36018992E-06
 1 12-0.00000000E+00 1.47904516E-04-1.50493165E-04 2.81063167E-05-2.86089019E-05
 2  1 6.92848898E-01 3.10689191E-02 6.23764538E-04 3.55627644E-05-0.00000000E+00
 2  2 7.05678692E-01 3.16481371E-02-6.40412960E-04-3.52942778E-05-0.00000000E+00
 2  3-1.92124883E-02-6.85869858E-03 2.95724514E-03 3.30350439E-03-0.00000000E+00
 2  4-1.95612273E-02-7.00089431E-03-3.00514885E-03-3.36856245E-03-0.00000000E+00
 2  5-1.97318727E-02-6.94293902E-03-1.78450676E-03 4.09898653E-03-0.00000000E+00
 2  6-1.93779100E-02-6.80142796E-03 1.75988320E-03-4.02262507E-03-0.00000000E+00
 2  7 2.19677507E-04 2.25851168E-04 2.26374993E-04 2.20229554E-04-2.76657054E-02
 2  8-6.84019786E-03 4.05256253E-03-9.02802368E-04-0.00000000E+00-2.71669400E-02
 2  9-6.71698302E-03-3.97958511E-03 8.86530816E-04-0.00000000E+00 3.37305362E-04
 2 10 3.31352983E-04 1.94461249E-04 4.78398869E-04-2.90751199E-04 4.71250205E-06
 2 11-0.00000000E+00 1.91152076E-04 4.69733431E-04 2.85576125E-04-4.62514700E-06
 2 12-0.00000000E+00-1.42509427E-04-1.39770956E-04-2.76880982E-05-2.71671981E-05
 3  1-2.46564080E-02 3.68152389E-03-3.74020769E-03 5.84339656E-04-0.00000000E+00
 3  2 3.00983406E-02-4.47669969E-03-4.55088492E-03 7.08743298E-04-0.00000000E+00
 3  3 1.02217463E-02 6.07505901E-04 2.55981794E-05-1.13152952E-04-0.00000000E+00
 3  4-1.31053734E-02-7.41660705E-04 1.35101389E-05-1.50351360E-04-0.00000000E+00
 3  5-1.06131732E-02-5.85674835E-04 9.37527811E-05 1.49716633E-04-0.00000000E+00
 3  6 8.45719207E-03 5.03170505E-04 9.50596302E-05 1.08324374E-04-0.00000000E+00
 3  7-9.06868011E-05 1.11915706E-04-5.00800539E-05 3.87436861E-05 7.65002871E-01
 3  8 3.36538542E-02 1.18404369E-03 8.26745494E-04-0.00000000E+00-6.27809346E-01
 3  9-2.76210489E-02 9.69877402E-04 6.78819618E-04-0.00000000E+00-7.01709834E-03
 3 10 5.75894207E-03-8.87667710E-03-8.32904853E-03 3.74764917E-03 3.34748493E-03
 3 11-0.00000000E+00 7.28576654E-03 6.83544480E-03 3.07582278E-03 2.74704884E-03
 3 12-0.00000000E+00 2.03927626E-04-1.67200325E-04 2.37159878E-04-1.94579981E-04
 4  1 3.03039791E-02-4.43833220E-03 4.52293143E-03-6.95165626E-04 0.00000000E+00
 4  2 2.49122797E-02-3.63452200E-03-3.70615888E-03 5.67769204E-04 0.00000000E+00
 4  3-1.57780322E-02-7.46883250E-04 5.94130569E-05 2.01701577E-04 0.00000000E+00
 4  4-1.34817309E-02-6.14068156E-04-6.32764661E-05-1.75756634E-04 0.00000000E+00
 4  5-1.00089549E-02-3.65333061E-04-1.58580259E-05 1.97309381E-04 0.00000000E+00
 4  6-1.18880409E-02-4.72577490E-04-2.73702061E-06-2.22717624E-04 0.00000000E+00
 4  7 1.17663382E-04 9.77203802E-05-5.31099562E-05-6.18575489E-05 6.27716259E-01
 4  8 2.76012165E-02 9.80838027E-04 6.76647269E-04 0.00000000E+00 7.64926671E-01
 4  9 3.36376250E-02-1.19301455E-03-8.24968284E-04 0.00000000E+00-5.75643112E-03
 4 10-7.01504067E-03-7.27872984E-03-6.83380126E-03 3.07373603E-03 2.74729810E-03
 4 11 0.00000000E+00-8.87099298E-03-8.32770743E-03-3.74593894E-03-3.34769008E-03
 4 12 0.00000000E+00 1.68130118E-04 2.04691974E-04 1.94849333E-04 2.37381951E-04
 5  1 4.02049802E-03-1.02576142E-03 4.30974629E-04 5.29131008E-03 0.00000000E+00
 5  2 2.31223801E-03-5.41048322E-04-6.14702701E-04-5.22128141E-03 0.00000000E+00
 5  3-4.26552457E-01-2.37221116E-02-3.55348156E-03 9.70358625E-04 0.00000000E+00
 5  4-4.51998597E-01-2.51606711E-02 3.78154561E-03-1.03749615E-03 0.00000000E+00
 5  5 5.28186045E-01 2.72458326E-02-3.13815402E-03 6.18580406E-05 0.00000000E+00
 5  6 5.61007652E-01 2.89415552E-02 3.33779054E-03-5.58006309E-05 0.00000000E+00
 5  7 3.94359117E-03 4.18193655E-03-4.88972340E-03-5.19418026E-03-1.20607384E-03
 5  8-6.35287083E-05 3.14244027E-05 1.06625127E-04 0.00000000E+00-3.89842558E-04
 5  9-2.01437047E-05-3.45503630E-05-1.09906232E-04 0.00000000E+00 1.24545656E-06
 5 10-9.49759821E-06-2.59166033E-04-4.19276211E-05 4.99051575E-06-3.51964618E-05
 5 11 0.00000000E+00-3.14623462E-04-5.84590854E-05-1.33957223E-05 3.35645443E-05
 5 12 0.00000000E+00 1.50858859E-04 1.60004216E-04-4.07775935E-06-4.52887329E-06
 6  1-2.86434895E-02 8.13120379E-03 3.10406589E-03-1.03852098E-03 0.00000000E+00
 6  2 2.88379403E-02-8.17873693E-03 3.07343950E-03-1.35080051E-03 0.00000000E+00
 6  3-4.39545519E-01-2.48729687E-02-3.95502645E-03 1.15924819E-03 0.00000000E+00
 6  4 4.13525274E-01 2.34236824E-02-3.73681108E-03 1.09958358E-03 0.00000000E+00
 6  5 5.69997853E-01 2.94205085E-02-3.44686833E-03-1.03398687E-04 0.00000000E+00
 6  6-5.37578509E-01-2.77493711E-02-3.25493448E-03-1.06820885E-04 0.00000000E+00
 6  7 4.11650363E-03-3.87583610E-03-5.28625104E-03 4.98611389E-03 1.36780863E-02
 6  8 7.27272235E-04 5.35097833E-05 5.84425875E-05 0.00000000E+00-1.37224463E-02
 6  9-7.29641498E-04 5.15104762E-05 5.20092348E-05 0.00000000E+00-1.80539837E-04
 6 10 1.80253575E-04-9.42482459E-04-2.79386373E-04 1.41591468E-04 2.61686982E-05
 6 11 0.00000000E+00 9.25265444E-04 2.76351983E-04 1.41016619E-04 2.82009055E-05
 6 12 0.00000000E+00 1.58836319E-04-1.49587864E-04-7.76130167E-06 7.50418099E-06
 7  1-3.54430927E-03 1.06243334E-03 1.23982186E-03 5.01498789E-03 0.00000000E+00
 7  2 3.57971630E-03-1.07124111E-03 1.24327828E-03 5.01405851E-03 0.00000000E+00
 7  3-5.54734292E-01-2.04805761E-02 2.23636737E-03 2.42396390E-04 0.00000000E+00
 7  4 5.55282016E-01 2.04989045E-02 2.23976707E-03 2.42065952E-04 0.00000000E+00
 7  5-4.27726195E-01-1.36541532E-02-2.99892386E-03 9.34211342E-04 0.00000000E+00
 7  6 4.28337325E-01 1.36758921E-02-3.00179897E-03 9.34962178E-04 0.00000000E+00
 7  7 4.88925257E-03-4.89423552E-03 3.72539088E-03-3.73098600E-03 3.33006679E-03
 7  8 1.72555955E-04 2.46538207E-05-8.23685841E-06 0.00000000E+00-3.30864565E-03
 7  9-1.71631167E-04 2.44248935E-05-8.28729457E-06 0.00000000E+00-5.31989911E-05
 7 10 5.28930300E-05 2.14584173E-04-2.66526780E-05 1.00640380E-05 5.21242883E-05
 7 11 0.00000000E+00-2.15976625E-04 2.62497605E-05 9.84267565E-06 5.20613750E-05
 7 12 0.00000000E+00-9.16536826E-05 9.17963282E-05 1.03469006E-05-1.03595247E-05
 8  1 2.95169883E-02-7.49703308E-03-3.07783363E-03-5.46311135E-05-0.00000000E+00
 8  2 2.95108930E-02-7.49453126E-03 3.07594957E-03 4.89979915E-05-0.00000000E+00
 8  3 5.45299788E-01 1.98329761E-02-2.34874776E-03 1.23797911E-04-0.00000000E+00
 8  4 5.44596228E-01 1.98057620E-02 2.34670974E-03-1.24255138E-04-0.00000000E+00
 8  5 4.39909690E-01 1.42302205E-02 3.01466107E-03-6.57041385E-04-0.00000000E+00
 8  6 4.39494313E-01 1.42185504E-02-3.01071016E-03 6.55979893E-04-0.00000000E+00
 8  7-4.97181048E-03-4.96557431E-03-4.01864105E-03-4.01507003E-03 1.72864872E-02
 8  8 7.51095316E-04 1.87025249E-04 2.53563629E-05-0.00000000E+00 1.72923070E-02
 8  9 7.51416186E-04-1.87049055E-04-2.53568580E-05-0.00000000E+00-2.51399482E-04
 8 10-2.51487107E-04-1.15016065E-03-3.25856451E-04 1.83319352E-04 5.38874058E-05
 8 11-0.00000000E+00-1.15004358E-03-3.25927469E-04-1.83351582E-04-5.39511863E-05
 8 12-0.00000000E+00 9.79448394E-05 9.78614132E-05-1.05382832E-05-1.05273564E-05
 9  1-8.63057387E-05-7.91869626E-05 2.48157826E-05 1.05939383E-05-0.00000000E+00
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 9  3-1.61039979E-05-2.30914179E-05-6.20221565E-05 1.11986136E-06-0.00000000E+00
 9  4 4.87487249E-04-2.76287504E-05-8.45782679E-05-1.29113820E-05-0.00000000E+00
 9  5 1.06739646E-03-2.95263995E-05-1.33061123E-04 6.60743227E-06-0.00000000E+00
 9  6-3.63370565E-04-7.57492090E-07-5.89579012E-05 4.50528510E-06-0.00000000E+00
 9  7 3.65637916E-06-1.74031948E-05 1.37066464E-04-5.10382884E-05 1.19453017E-02
 9  8-9.13461625E-03-4.45687475E-03-4.10697846E-03-0.00000000E+00-4.45121907E-03
 9  9 3.40577103E-03-1.66183352E-03-1.53138422E-03-0.00000000E+00 5.75092305E-05
 9 10-2.16263315E-05 9.28211542E-01 4.09002430E-02-1.23417296E-03-1.18353839E-03
 9 11-0.00000000E+00-3.46063537E-01-1.52489144E-02-4.60268252E-04-4.41292149E-04
 9 12-0.00000000E+00-8.42836841E-03 3.14227083E-03-8.44054069E-03 3.14685893E-03
10  1 2.34029072E-04 2.09568423E-04-6.40958844E-05-3.16606864E-05 0.00000000E+00
10  2 8.79704454E-05 7.73366178E-05 2.32021573E-05 1.27186294E-05 0.00000000E+00
10  3 6.30947053E-04-5.65472128E-05 5.81736658E-05 1.80500282E-05 0.00000000E+00
10  4 4.00874305E-04-5.44747566E-05 8.80017884E-06-1.26631456E-05 0.00000000E+00
10  5 4.43703463E-04-2.65731542E-05-3.72412996E-05-2.37738578E-07 0.00000000E+00
10  6 1.09733759E-03-3.97162753E-05 1.24964566E-04-4.83905145E-06 0.00000000E+00
10  7-1.98558816E-05-1.02348035E-05 5.11868692E-05 1.37121933E-04 4.45665335E-03
10  8-3.40547004E-03-1.66140340E-03-1.53094973E-03 0.00000000E+00 1.19474019E-02
10  9-9.13450061E-03 4.45671427E-03 4.10681638E-03 0.00000000E+00 2.11956677E-05
10 10 5.73479731E-05 3.46063202E-01 1.52485601E-02-4.59957223E-04-4.41208889E-04
10 11 0.00000000E+00 9.28211416E-01 4.09001103E-02 1.23405662E-03 1.18350668E-03
10 12 0.00000000E+00-3.14241534E-03-8.42842245E-03-3.14688738E-03-8.44055129E-03
11  1-1.07860748E-01 2.74701224E-01 4.07319279E-02-5.29951872E-03 0.00000000E+00
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11  4-9.78441050E-02 2.47012111E-01-1.47325095E-02 5.32935068E-02 0.00000000E+00
11  5-9.75678000E-02 2.46666720E-01-3.12115686E-02-4.58921088E-02 0.00000000E+00
11  6-9.75680178E-02 2.46667557E-01 3.12115890E-02 4.58922373E-02 0.00000000E+00
11  7 4.49642989E-02 4.49643525E-02 4.52059602E-02 4.52059917E-02-4.97330958E-02
11  8 1.27845286E-01-2.85138690E-02 1.27663962E-02 0.00000000E+00-4.97330293E-02
11  9 1.27845184E-01 2.85139393E-02-1.27664179E-02 0.00000000E+00 2.56211998E-02
11 10 2.56211538E-02-2.46801712E-02 6.27095808E-02-2.03023695E-02-1.24969997E-02
11 11 0.00000000E+00-2.46801251E-02 6.27094579E-02 2.03023358E-02 1.24969713E-02
11 12 0.00000000E+00 1.41373375E-02 1.41373194E-02 1.05911259E-02 1.05911034E-02
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12  2-1.03546187E-01 2.73769775E-01 3.30017370E-02-4.32247096E-03-0.00000000E+00
12  3 3.90706276E-02-1.02243129E-01 5.88239300E-02 2.76547269E-02-0.00000000E+00
12  4-3.90704150E-02 1.02242315E-01 5.88241739E-02 2.76545640E-02-0.00000000E+00
12  5-4.27761049E-02 1.12515669E-01 4.68821414E-02-4.44002926E-02-0.00000000E+00
12  6 4.27762592E-02-1.12516074E-01 4.68821487E-02-4.44004672E-02-0.00000000E+00
12  7-2.68810028E-02 2.68809489E-02 3.07647743E-02-3.07648873E-02-1.13821278E-01
12  8 2.97171685E-01-8.67000490E-03 3.41388457E-02-0.00000000E+00 1.13821212E-01
12  9-2.97171522E-01-8.67015875E-03 3.41388295E-02-0.00000000E+00 6.70405788E-02
12 10-6.70405249E-02-8.07312492E-02 2.09311874E-01-4.97289024E-02-3.75165488E-02
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12 12-0.00000000E+00 4.86007959E-02-4.86007441E-02 4.37009994E-02-4.37009345E-02
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13  4 4.63202244E-02-1.21483506E-01 3.71141536E-02-1.59716156E-02-0.00000000E+00
13  5 4.17375035E-02-1.08971582E-01 4.73375326E-02 2.26221228E-03-0.00000000E+00
13  6 4.17377322E-02-1.08972328E-01-4.73377865E-02-2.26206960E-03-0.00000000E+00
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58  2-2.00544734E-02 1.41424145E-01-1.34187046E-01-4.54975493E-01 0.00000000E+00
58  3-4.60987338E-02 3.33518908E-01-1.27443078E-01-1.95196142E-01 0.00000000E+00
58  4 4.60986677E-02-3.33518572E-01-1.27443483E-01-1.95193172E-01 0.00000000E+00
58  5-2.07404508E-02 1.54839697E-01 2.14323439E-01-4.56365773E-02 0.00000000E+00
58  6 2.07402328E-02-1.54838303E-01 2.14323092E-01-4.56336737E-02 0.00000000E+00
58  7-2.08302350E-02 2.08323248E-02-1.04478492E-01 1.04479538E-01-6.15347738E-02
58  8 4.66561330E-01 4.62046936E-01 6.10156448E-01 0.00000000E+00 6.15346610E-02
58  9-4.66560241E-01 4.62041673E-01 6.10155495E-01 0.00000000E+00 1.70959408E-01
58 10-1.70960079E-01 7.13046781E-02-5.38028489E-01 5.38615720E-01 3.97054308E-01
58 11 0.00000000E+00-7.13043594E-02 5.38026024E-01 5.38614530E-01 3.97050399E-01
58 12 0.00000000E+00-1.00702543E-02 1.00684540E-02-9.32690728E-02 9.32698947E-02
59  1 4.99098146E-03-3.34036122E-02-4.73825845E-02-7.02673551E-01-0.00000000E+00
59  2 4.98985217E-03-3.33952366E-02 4.73662817E-02 7.02674651E-01-0.00000000E+00
59  3-7.45021863E-03 5.18334520E-02-5.32939513E-01-2.41922583E-01-0.00000000E+00
59  4-7.44871055E-03 5.18226508E-02 5.32944015E-01 2.41908194E-01-0.00000000E+00
59  5 7.58503911E-03-5.14547222E-02-4.13059012E-01 4.34084969E-01-0.00000000E+00
59  6 7.58388829E-03-5.14463327E-02 4.13069395E-01-4.34073405E-01-0.00000000E+00
59  7 7.35618457E-03 7.35011200E-03-3.92206616E-02-3.92132852E-02 2.73799370E-02
59  8-2.17569691E-01-3.17300829E-01-4.31293517E-01-0.00000000E+00 2.73803409E-02
59  9-2.17572346E-01 3.17293211E-01 4.31296017E-01-0.00000000E+00-1.57537698E-01
59 10-1.57539725E-01-4.16671017E-02 3.25708719E-01-3.18628713E-01-2.56514356E-01
59 11-0.00000000E+00-4.16670544E-02 3.25708178E-01 3.18630137E-01 2.56509732E-01
59 12-0.00000000E+00 3.24885168E-02 3.24849102E-02 4.78842341E-02 4.78861428E-02
60  1-4.41472016E-02 3.28483944E-01 6.58461903E-01-1.59738284E-01 0.00000000E+00
60  2 4.41470132E-02-3.28482787E-01 6.58458525E-01-1.59719618E-01 0.00000000E+00
60  3 5.19664596E-02-3.76845020E-01-2.43858584E-01 5.67184723E-01 0.00000000E+00
60  4-5.19669957E-02 3.76848459E-01-2.43847673E-01 5.67186338E-01 0.00000000E+00
60  5-5.67547645E-02 4.13830677E-01-3.93580133E-01-4.98353441E-01 0.00000000E+00
60  6 5.67556976E-02-4.13836864E-01-3.93570425E-01-4.98363953E-01 0.00000000E+00
60  7-2.69650499E-01 2.69647364E-01 2.77858478E-01-2.77857547E-01 1.27325772E-02
60  8-7.83802790E-02 3.60627051E-01-2.00107237E-02 0.00000000E+00-1.27320685E-02
60  9 7.83759444E-02 3.60637416E-01-2.00005571E-02 0.00000000E+00-4.81120038E-02
60 10 4.81087227E-02 9.60095666E-03-8.18917159E-02 8.57183115E-04 2.19083992E-01
60 11 0.00000000E+00-9.60206471E-03 8.19004341E-02 8.64558545E-04 2.19091320E-01
60 12 0.00000000E+00-1.37207600E-01 1.37208710E-01 6.47564551E-02-6.47559784E-02
 $END   
 POPULATION ANALYSIS
C            6.00434  -0.00434   5.99623   0.00377
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   6.04409  -0.04409
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   6.03888  -0.03888
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       0.000003 -0.000002  0.000000
----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
divinylbenzene                                                                  
GAUSSIAN             35 MOL ORBITALS    180 PRIMITIVES       20 NUCLEI
  C    1    (CENTRE  1)  -2.67444098  0.43505609  0.00000000  CHARGE =  6.0
  C    2    (CENTRE  2)   2.67444098 -0.43505609  0.00000000  CHARGE =  6.0
  C    3    (CENTRE  3)  -0.93566599  2.48397086  0.00000000  CHARGE =  6.0
  C    4    (CENTRE  4)   0.93566599 -2.48397086  0.00000000  CHARGE =  6.0
  C    5    (CENTRE  5)   1.68073938  2.06159538  0.00000000  CHARGE =  6.0
  C    6    (CENTRE  6)  -1.68073938 -2.06159538  0.00000000  CHARGE =  6.0
  H    7    (CENTRE  7)  -1.66211076  4.42901576  0.00000000  CHARGE =  1.0
  H    8    (CENTRE  8)   1.66211076 -4.42901576  0.00000000  CHARGE =  1.0
  H    9    (CENTRE  9)   2.98180649  3.67552863  0.00000000  CHARGE =  1.0
  H   10    (CENTRE 10)  -2.98180649 -3.67552863  0.00000000  CHARGE =  1.0
  C   11    (CENTRE 11)   5.45107429 -0.98471614  0.00000000  CHARGE =  6.0
  C   12    (CENTRE 12)  -5.45107429  0.98471614  0.00000000  CHARGE =  6.0
  H   13    (CENTRE 13)   5.93437395 -3.00836926  0.00000000  CHARGE =  1.0
  H   14    (CENTRE 14)  -5.93437395  3.00836926  0.00000000  CHARGE =  1.0
  C   15    (CENTRE 15)   7.33221773  0.72235445  0.00000000  CHARGE =  6.0
  C   16    (CENTRE 16)  -7.33221773 -0.72235445  0.00000000  CHARGE =  6.0
  H   17    (CENTRE 17)   6.98192636  2.76360890  0.00000000  CHARGE =  1.0
  H   18    (CENTRE 18)  -6.98192636 -2.76360890  0.00000000  CHARGE =  1.0
  H   19    (CENTRE 19)   9.31945839  0.13436888  0.00000000  CHARGE =  1.0
  H   20    (CENTRE 20)  -9.31945839 -0.13436888  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
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
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
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
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
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  3.4252509E+00 6.2391373E-01 1.6885540E-01 3.4252509E+00 6.2391373E-01
EXPONENTS  1.6885540E-01 3.4252509E+00 6.2391373E-01 1.6885540E-01 3.4252509E+00
EXPONENTS  6.2391373E-01 1.6885540E-01 7.1616837E+01 1.3045096E+01 3.5305122E+00
EXPONENTS  2.9412494E+00 6.8348310E-01 2.2228992E-01 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 7.1616837E+01 1.3045096E+01 3.5305122E+00
EXPONENTS  2.9412494E+00 6.8348310E-01 2.2228992E-01 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 3.4252509E+00 6.2391373E-01 1.6885540E-01
EXPONENTS  3.4252509E+00 6.2391373E-01 1.6885540E-01 7.1616837E+01 1.3045096E+01
EXPONENTS  3.5305122E+00 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  2.9412494E+00 6.8348310E-01 2.2228992E-01 7.1616837E+01 1.3045096E+01
EXPONENTS  3.5305122E+00 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  2.9412494E+00 6.8348310E-01 2.2228992E-01 3.4252509E+00 6.2391373E-01
EXPONENTS  1.6885540E-01 3.4252509E+00 6.2391373E-01 1.6885540E-01 3.4252509E+00
EXPONENTS  6.2391373E-01 1.6885540E-01 3.4252509E+00 6.2391373E-01 1.6885540E-01
MO  1                     OCC NO =   2.00000000 ORB. ENERGY = -10.01621580
 -1.91085697E+00 -1.84809767E+00 -5.75971320E-01  5.09722660E-03 -6.81795237E-03
 -5.14561036E-03 -7.82246201E-04 -4.91897402E-04 -7.79248129E-05  1.29749058E-05
  8.15896894E-06  1.29251776E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
  1.87611543E+00  1.81449717E+00  5.65499512E-01 -5.00516897E-03  6.69481784E-03
  5.05267890E-03 -7.72320294E-04 -4.85655726E-04 -7.69360265E-05  1.35390242E-05
  8.51370174E-06  1.34871339E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
  5.16978721E-02  4.99999311E-02  1.55827946E-02 -1.24954176E-03  1.67136305E-03
  1.26140263E-03 -2.25867867E-03 -1.42031776E-03 -2.25002196E-04 -3.06150803E-03
 -1.92515840E-03 -3.04977436E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -5.07390364E-02 -4.90725870E-02 -1.52937819E-02  1.22920630E-03 -1.64416272E-03
 -1.24087413E-03 -2.21186029E-03 -1.39087711E-03 -2.20338302E-04 -3.00911444E-03
 -1.89221191E-03 -2.99758158E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -5.15742597E-02 -4.98803786E-02 -1.55455353E-02  1.22352522E-03 -1.63656383E-03
 -1.23513914E-03 -1.13556813E-03 -7.14075713E-04 -1.13121590E-04  3.53107824E-03
  2.22043675E-03  3.51754487E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
  5.25421254E-02  5.08164563E-02  1.58372698E-02 -1.24369307E-03  1.66353995E-03
  1.25549842E-03 -1.16339020E-03 -7.31570979E-04 -1.15893134E-04  3.59485094E-03
  2.26053874E-03  3.58107315E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -9.34996686E-05 -9.04288089E-05 -2.81827099E-05  9.23715829E-05  8.93377735E-05
  2.78426818E-05  9.20170975E-05  8.89949306E-05  2.77358327E-05 -9.31480018E-05
 -9.00886920E-05 -2.80767103E-05 -7.25722695E-02 -7.01887395E-02 -2.18747643E-02
  1.06368853E-03 -1.42276934E-03 -1.07378524E-03  3.37334505E-03  2.12124989E-03
  3.36041622E-04 -7.52070615E-04 -4.72922184E-04 -7.49188195E-05  0.00000000E+00
  0.00000000E+00  0.00000000E+00  7.39277673E-02  7.14997180E-02  2.22833391E-02
 -1.08357266E-03  1.44936597E-03  1.09385812E-03  3.43642581E-03  2.16091676E-03
  3.42325521E-04 -7.66118867E-04 -4.81756102E-04 -7.63182606E-05  0.00000000E+00
  0.00000000E+00  0.00000000E+00  8.86518025E-05  8.57401638E-05  2.67214640E-05
 -9.03443460E-05 -8.73771182E-05 -2.72316312E-05  4.80177910E-04  4.64407170E-04
  1.44735430E-04 -7.46529153E-05  9.98543052E-05  7.53615337E-05 -2.38630169E-04
 -1.50057054E-04 -2.37715584E-05  4.50608922E-06  2.83354982E-06  4.48881898E-07
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -4.89690356E-04 -4.73607193E-04
 -1.47602676E-04  7.60404015E-05 -1.01710180E-04 -7.67621901E-05 -2.43145401E-04
 -1.52896353E-04 -2.42213512E-05  4.58856114E-06  2.88541038E-06  4.57097481E-07
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -4.09598416E-05 -3.96145756E-05
 -1.23461329E-05  4.16767275E-05  4.03079164E-05  1.25622169E-05 -7.78360470E-06
 -7.52796360E-06 -2.34613744E-06  7.92278780E-06  7.66257543E-06  2.38809007E-06
MO  2                     OCC NO =   2.00000000 ORB. ENERGY = -10.01616738
 -1.87610623E+00 -1.81448827E+00 -5.65496740E-01  4.97156102E-03 -6.64986450E-03
 -5.01875194E-03 -5.33970206E-04 -3.35774794E-04 -5.31923688E-05 -3.04433091E-05
 -1.91435697E-05 -3.03266307E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -1.91084693E+00 -1.84808796E+00 -5.75968296E-01  5.06424586E-03 -6.77383796E-03
 -5.11231655E-03  5.48221996E-04  3.44736703E-04  5.46120856E-05  3.02134726E-05
  1.89990424E-05  3.00976751E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
  5.20238528E-02  5.03152055E-02  1.56810518E-02 -1.09750965E-03  1.46800782E-03
  1.10792740E-03 -2.53153346E-03 -1.59189617E-03 -2.52183099E-04 -2.82794679E-03
 -1.77828883E-03 -2.81710827E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
  5.29681732E-02  5.12285111E-02  1.59656893E-02 -1.12026341E-03  1.49844282E-03
  1.13089715E-03  2.57254116E-03  1.61768292E-03  2.56268153E-04  2.88363938E-03
  1.81330982E-03  2.87258742E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
  5.34302493E-02  5.16754110E-02  1.61049685E-02 -1.11098957E-03  1.48603830E-03
  1.12153527E-03  1.52761721E-03  9.60606694E-04  1.52176239E-04 -3.50891490E-03
 -2.20649985E-03 -3.49546648E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
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END DATA
B3LYP    ENERGY =     -381.9542288095   VIRIAL(-V/T)  =   2.01651577
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----