File: dvb_td.dat

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 $DATA  
divinylbenzene                                                                  
CNH      2

C           6.0     -1.4141666009      0.2368055361      0.0000000000
   N21     3
        
C           6.0     -0.4890106139      1.3167508623      0.0000000000
   N21     3
        
C           6.0      0.8944764246      1.0867984679      0.0000000000
   N21     3
        
H           1.0     -0.8686345061      2.3478022117      0.0000000000
   N21     3
        
H           1.0      1.5869386529      1.9376418845      0.0000000000
   N21     3
        
C           6.0      2.8821282368     -0.5345078875      0.0000000000
   N21     3
        
H           1.0      3.1328930789     -1.6065576856      0.0000000000
   N21     3
        
C           6.0      3.8817797089      0.3641926304      0.0000000000
   N21     3
        
H           1.0      3.7014424111      1.4452289971      0.0000000000
   N21     3
        
H           1.0      4.9319228560      0.0481535100      0.0000000000
   N21     3
        
 $END      
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug  5 13:02:15 2019
divinylbenzene                                                                  
E(R-B3LYP)=     -384.6644423987, E(NUC)=  445.9370123699,   20 ITERS
 $VEC   
 1  1 6.94546414E-01 7.87572624E-02-5.43010415E-04 5.38750106E-05-0.00000000E+00
 1  2-8.49068706E-02 1.35433326E-02-2.61495192E-03-0.00000000E+00-6.94546414E-01
 1  3-7.87572624E-02-5.43010415E-04 5.38750106E-05-0.00000000E+00 8.49068706E-02
 1  4 1.35433326E-02-2.61495192E-03-0.00000000E+00-3.85429398E-02-7.48978894E-03
 1  5-1.08147532E-03-1.01706014E-03-0.00000000E+00 3.38750017E-02 4.19288862E-03
 1  6 2.00692383E-02-0.00000000E+00 3.85429398E-02 7.48978894E-03-1.08147532E-03
 1  7-1.01706014E-03-0.00000000E+00-3.38750017E-02 4.19288862E-03 2.00692383E-02
 1  8-0.00000000E+00 3.60105719E-02 7.23986805E-03-7.21554993E-04 1.32472114E-03
 1  9-0.00000000E+00-3.40709629E-02-2.40802964E-03-2.06892247E-02-0.00000000E+00
 1 10-3.60105719E-02-7.23986805E-03-7.21554993E-04 1.32472114E-03-0.00000000E+00
 1 11 3.40709629E-02-2.40802964E-03-2.06892247E-02-0.00000000E+00 1.93631150E-04
 1 12 2.67053486E-03-1.93631150E-04-2.67053486E-03-7.56261049E-05-3.05715678E-03
 1 13 7.56261049E-05 3.05715678E-03 3.77642444E-02 6.08625294E-03 7.43596981E-04
 1 14-3.47994705E-04-0.00000000E+00-1.42338604E-02-6.81711886E-03 3.21960644E-03
 1 15-0.00000000E+00-3.77642444E-02-6.08625294E-03 7.43596981E-04-3.47994705E-04
 1 16-0.00000000E+00 1.42338604E-02-6.81711886E-03 3.21960644E-03-0.00000000E+00
 1 17 3.42783915E-04-1.44946844E-04-3.42783915E-04 1.44946844E-04 1.40694399E-03
 1 18 1.62633541E-04 3.01505480E-04 1.45446761E-04-0.00000000E+00 1.84592427E-03
 1 19 1.88442818E-03-6.87354282E-04-0.00000000E+00-1.40694399E-03-1.62633541E-04
 1 20 3.01505480E-04 1.45446761E-04-0.00000000E+00-1.84592427E-03 1.88442818E-03
 1 21-6.87354282E-04-0.00000000E+00-3.58738554E-04-1.45057690E-04 3.58738554E-04
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 2  5-1.82311697E-04-1.15528367E-03 0.00000000E+00 1.96413664E-02 5.36637201E-03
 2  6 7.32809284E-03 0.00000000E+00-4.09753652E-02-7.19265951E-03 1.82311697E-04
 2  7 1.15528367E-03 0.00000000E+00 1.96413664E-02-5.36637201E-03-7.32809284E-03
 2  8 0.00000000E+00-3.71603486E-02-6.65178842E-03-1.28985364E-04-1.17951806E-03
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 2 10-3.71603486E-02-6.65178842E-03 1.28985364E-04 1.17951806E-03 0.00000000E+00
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 2 13-7.76963842E-04 8.57649909E-04-3.94972218E-02-6.47029928E-03-6.89483447E-04
 2 14 3.55614614E-04 0.00000000E+00 1.82627506E-02 9.15766331E-03-3.90056447E-03
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 2 21-1.12885717E-03 0.00000000E+00 4.54174983E-04 2.72794846E-04 4.54174983E-04
 2 22 2.72794846E-04-2.59913885E-04-3.04394984E-04-2.59913885E-04-3.04394984E-04
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 3 11-3.13394230E-03 2.93457574E-03 9.28631239E-04 0.00000000E+00-3.30399241E-05
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 3 17-1.50847335E-03 6.69929070E-03 1.50847335E-03-6.69929070E-03-2.89224819E-02
 3 18-6.37376758E-03-1.51170144E-03-1.00549796E-03 0.00000000E+00 2.44673741E-02
 3 19 1.22602212E-02 4.66951979E-03 0.00000000E+00 2.89224819E-02 6.37376758E-03
 3 20-1.51170144E-03-1.00549796E-03 0.00000000E+00-2.44673741E-02 1.22602212E-02
 3 21 4.66951979E-03 0.00000000E+00-1.37595330E-03-1.29618901E-03 1.37595330E-03
 3 22 1.29618901E-03-2.65591836E-04 1.82626131E-03 2.65591836E-04-1.82626131E-03
 4  1 3.31923096E-02 1.92045864E-03-1.26785116E-03-3.34703690E-04 0.00000000E+00
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 4  4-1.70919066E-02-7.65878128E-03 0.00000000E+00-7.92043108E-02-9.91922721E-03
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 4 10-2.04807808E-02-2.35143389E-03-3.43084554E-04 2.90137329E-04 0.00000000E+00
 4 11-3.57088975E-03-2.52321756E-03 1.70716705E-03 0.00000000E+00 4.02615756E-04
 4 12 5.52506242E-05 4.02615756E-04 5.52506242E-05 3.13375732E-04 2.12713363E-04
 4 13 3.13375732E-04 2.12713363E-04 6.90958331E-01 7.62965336E-02-1.07736598E-04
 4 14-8.69248581E-04 0.00000000E+00-6.53567095E-02-1.02670799E-03 1.32825144E-02
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 4 17-1.63465849E-03 6.15749671E-03-1.63465849E-03 6.15749671E-03-2.87305206E-02
 4 18-6.35918509E-03-1.41739453E-03-9.79028245E-04 0.00000000E+00 2.55828066E-02
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 4 20 1.41739453E-03 9.79028245E-04 0.00000000E+00 2.55828066E-02-1.24203586E-02
 4 21-5.03188046E-03 0.00000000E+00-1.34303251E-03-1.38431714E-03-1.34303251E-03
 4 22-1.38431714E-03-3.20247138E-04 1.73659540E-03-3.20247138E-04 1.73659540E-03
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 5 14 1.44849643E-04 0.00000000E+00-2.53921748E-03-2.02057964E-03-5.28432663E-03
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 5 10 1.09827705E-02 2.13445122E-01 2.79876110E-02 1.36149097E-02-0.00000000E+00
 5 11-1.26009912E+00-1.34941315E+00 4.03901422E-01-0.00000000E+00-1.23822041E-01
 5 12-1.44872760E-02 1.23822041E-01 1.44872760E-02-3.10240586E-01-1.12596798E-01
 5 13 3.10240586E-01 1.12596798E-01-1.09416328E-02 1.20348377E-01-3.44049250E-02
 5 14 8.60354851E-02-0.00000000E+00 8.54450984E-03 6.30804992E-01-1.35316020E+00
 5 15-0.00000000E+00 1.09416328E-02-1.20348377E-01-3.44049250E-02 8.60354851E-02
 5 16-0.00000000E+00-8.54450984E-03 6.30804992E-01-1.35316020E+00-0.00000000E+00
 5 17 3.54494569E-01 4.83580891E-01-3.54494569E-01-4.83580891E-01 1.17419325E-02
 5 18-8.66871218E-01-6.72251953E-02-9.87262874E-02-0.00000000E+00 1.04372082E+00
 5 19-3.65039973E-01 4.75170613E-01-0.00000000E+00-1.17419325E-02 8.66871218E-01
 5 20-6.72251953E-02-9.87262874E-02-0.00000000E+00-1.04372082E+00-3.65039973E-01
 5 21 4.75170613E-01-0.00000000E+00 1.91981786E-01-2.25093289E-01-1.91981786E-01
 5 22 2.25093289E-01-1.38904537E-01-4.03441592E-01 1.38904537E-01 4.03441592E-01
 6  1 1.08710670E-02 6.06813878E-01-4.16249184E-01 1.66625864E-02-0.00000000E+00
 6  2-1.48655686E+00 3.39656563E+00-8.68684690E-02-0.00000000E+00 1.08710670E-02
 6  3 6.06813878E-01 4.16249184E-01-1.66625864E-02-0.00000000E+00-1.48655686E+00
 6  4-3.39656563E+00 8.68684690E-02-0.00000000E+00-1.21156739E-02-5.32900847E-01
 6  5 2.81207644E-01-2.17798073E-02-0.00000000E+00 1.52280868E+00-1.90183994E-01
 6  6 1.25296194E+00-0.00000000E+00-1.21156739E-02-5.32900847E-01-2.81207644E-01
 6  7 2.17798073E-02-0.00000000E+00 1.52280868E+00 1.90183994E-01-1.25296194E+00
 6  8-0.00000000E+00-8.92688172E-03-6.12497248E-01-2.59751120E-01 6.35574426E-03
 6  9-0.00000000E+00 1.29482566E+00 9.29262854E-01 1.03236916E+00-0.00000000E+00
 6 10-8.92688172E-03-6.12497248E-01 2.59751120E-01-6.35574426E-03-0.00000000E+00
 6 11 1.29482566E+00-9.29262854E-01-1.03236916E+00-0.00000000E+00 1.70051325E-01
 6 12 2.41485060E-01 1.70051325E-01 2.41485060E-01 2.22674576E-01 3.07232313E-01
 6 13 2.22674576E-01 3.07232313E-01 2.52189289E-02 5.71693799E-01-1.01577502E-01
 6 14-8.01478555E-02-0.00000000E+00-2.86044649E+00-5.95510456E-01 1.00265836E+00
 6 15-0.00000000E+00 2.52189289E-02 5.71693799E-01 1.01577502E-01 8.01478555E-02
 6 16-0.00000000E+00-2.86044649E+00 5.95510456E-01-1.00265836E+00-0.00000000E+00
 6 17-2.28699254E-02-1.18500418E-01-2.28699254E-02-1.18500418E-01-5.36097280E-03
 6 18-3.00736871E-01 2.93286900E-02 3.39328265E-02-0.00000000E+00 1.30715137E+00
 6 19 5.35723287E-01-1.24907256E-02-0.00000000E+00-5.36097280E-03-3.00736871E-01
 6 20-2.93286900E-02-3.39328265E-02-0.00000000E+00 1.30715137E+00-5.35723287E-01
 6 21 1.24907256E-02-0.00000000E+00-1.20862253E-01-2.09273122E-01-1.20862253E-01
 6 22-2.09273122E-01 1.94408174E-02-1.88966735E-02 1.94408174E-02-1.88966735E-02
 7  1-1.81210654E-02-4.82201003E-01-2.54531704E-01-8.15127619E-02 0.00000000E+00
 7  2 1.35184189E+00 3.20392657E+00 6.76018238E-01 0.00000000E+00 1.81210654E-02
 7  3 4.82201003E-01-2.54531704E-01-8.15127619E-02 0.00000000E+00-1.35184189E+00
 7  4 3.20392657E+00 6.76018238E-01 0.00000000E+00-2.06075330E-02-1.71911137E-01
 7  5 4.71776067E-02 5.10381035E-02 0.00000000E+00 2.66336795E+00-9.90725311E-01
 7  6 1.16926089E+00 0.00000000E+00 2.06075330E-02 1.71911137E-01 4.71776067E-02
 7  7 5.10381035E-02 0.00000000E+00-2.66336795E+00-9.90725311E-01 1.16926089E+00
 7  8 0.00000000E+00 7.89612628E-03 1.87490028E-01-1.83766606E-02 2.96025285E-02
 7  9 0.00000000E+00-1.37423832E+00-1.77197802E+00-4.06016592E-01 0.00000000E+00
 7 10-7.89612628E-03-1.87490028E-01-1.83766606E-02 2.96025285E-02 0.00000000E+00
 7 11 1.37423832E+00-1.77197802E+00-4.06016592E-01 0.00000000E+00 1.23516207E-01
 7 12 2.32580961E-01-1.23516207E-01-2.32580961E-01-2.56561661E-01-2.44889293E-01
 7 13 2.56561661E-01 2.44889293E-01-4.56097239E-02-1.14593680E+00 9.52112829E-02
 7 14 1.89529517E-01 0.00000000E+00 4.70804753E+00 6.28286670E-01-2.06949512E+00
 7 15 0.00000000E+00 4.56097239E-02 1.14593680E+00 9.52112829E-02 1.89529517E-01
 7 16 0.00000000E+00-4.70804753E+00 6.28286670E-01-2.06949512E+00 0.00000000E+00
 7 17 1.00455679E-01 2.12753928E-01-1.00455679E-01-2.12753928E-01 1.76368347E-02
 7 18 5.63461617E-01-2.27634130E-02-7.57030647E-02 0.00000000E+00-2.62140916E+00
 7 19-1.27807518E+00-4.20070151E-02 0.00000000E+00-1.76368347E-02-5.63461617E-01
 7 20-2.27634130E-02-7.57030647E-02 0.00000000E+00 2.62140916E+00-1.27807518E+00
 7 21-4.20070151E-02 0.00000000E+00 2.93941433E-01 2.85430189E-01-2.93941433E-01
 7 22-2.85430189E-01-5.97795241E-02-7.68151239E-02 5.97795241E-02 7.68151239E-02
 8  1-4.02697544E-02-9.76177590E-01-2.54907162E-02-7.32577038E-02-0.00000000E+00
 8  2 3.20856701E+00 7.72143296E-01 1.32263198E-01-0.00000000E+00-4.02697544E-02
 8  3-9.76177590E-01 2.54907162E-02 7.32577038E-02-0.00000000E+00 3.20856701E+00
 8  4-7.72143296E-01-1.32263198E-01-0.00000000E+00 1.83328559E-02 5.74374116E-01
 8  5 6.29974195E-03 8.36866569E-02-0.00000000E+00-1.72726532E+00-2.29406968E-02
 8  6-5.59279946E-01-0.00000000E+00 1.83328559E-02 5.74374116E-01-6.29974195E-03
 8  7-8.36866569E-02-0.00000000E+00-1.72726532E+00 2.29406968E-02 5.59279946E-01
 8  8-0.00000000E+00 2.91832321E-03-1.45705255E-01-5.86406841E-03-9.85608638E-02
 8  9-0.00000000E+00 3.71338409E-03 9.03895381E-01 5.60102778E-02-0.00000000E+00
 8 10 2.91832321E-03-1.45705255E-01 5.86406841E-03 9.85608638E-02-0.00000000E+00
 8 11 3.71338409E-03-9.03895381E-01-5.60102778E-02-0.00000000E+00 4.98572699E-02
 8 12 4.64860194E-03 4.98572699E-02 4.64860194E-03 1.87504667E-01 1.30039627E-01
 8 13 1.87504667E-01 1.30039627E-01 3.35138570E-02 8.76638140E-01-1.41907542E-02
 8 14-1.22362821E-01-0.00000000E+00-3.10847401E+00-5.29372833E-01 1.19019980E+00
 8 15-0.00000000E+00 3.35138570E-02 8.76638140E-01 1.41907542E-02 1.22362821E-01
 8 16-0.00000000E+00-3.10847401E+00 5.29372833E-01-1.19019980E+00-0.00000000E+00
 8 17-1.41370059E-02-8.84701952E-02-1.41370059E-02-8.84701952E-02-1.32880494E-02
 8 18-4.50771816E-01-2.20732871E-02 4.71754430E-02-0.00000000E+00 1.73623406E+00
 8 19 9.46601566E-01-3.60681165E-02-0.00000000E+00-1.32880494E-02-4.50771816E-01
 8 20 2.20732871E-02-4.71754430E-02-0.00000000E+00 1.73623406E+00-9.46601566E-01
 8 21 3.60681165E-02-0.00000000E+00-2.23416920E-01-2.12726128E-01-2.23416920E-01
 8 22-2.12726128E-01 6.02546928E-02 8.98381318E-02 6.02546928E-02 8.98381318E-02
 9  1 1.20855266E-02 2.87332537E-01 2.71272934E-02 8.75840469E-02-0.00000000E+00
 9  2-9.42228245E-01-6.54562389E-01-2.73716864E+00-0.00000000E+00 1.20855266E-02
 9  3 2.87332537E-01-2.71272934E-02-8.75840469E-02-0.00000000E+00-9.42228245E-01
 9  4 6.54562389E-01 2.73716864E+00-0.00000000E+00 3.48185298E-02 8.96575454E-01
 9  5-3.65859747E-02 1.82338537E-01-0.00000000E+00-3.49849793E+00 9.02639314E-02
 9  6-1.91512728E+00-0.00000000E+00 3.48185298E-02 8.96575454E-01 3.65859747E-02
 9  7-1.82338537E-01-0.00000000E+00-3.49849793E+00-9.02639314E-02 1.91512728E+00
 9  8-0.00000000E+00-4.39294954E-02-1.06822896E+00-7.10592022E-02-1.62014178E-01
 9  9-0.00000000E+00 4.13533860E+00 3.98952953E-01 1.96970204E+00-0.00000000E+00
 9 10-4.39294954E-02-1.06822896E+00 7.10592022E-02 1.62014178E-01-0.00000000E+00
 9 11 4.13533860E+00-3.98952953E-01-1.96970204E+00-0.00000000E+00-1.28703337E-01
 9 12-2.31601554E-01-1.28703337E-01-2.31601554E-01 3.24358293E-02 1.96614023E-01
 9 13 3.24358293E-02 1.96614023E-01-1.71950099E-02-4.15228654E-01 4.59005222E-02
 9 14 1.37987492E-01-0.00000000E+00 1.43733733E+00-4.55788845E-01-1.69547123E+00
 9 15-0.00000000E+00-1.71950099E-02-4.15228654E-01-4.59005222E-02-1.37987492E-01
 9 16-0.00000000E+00 1.43733733E+00 4.55788845E-01 1.69547123E+00-0.00000000E+00
 9 17 2.20480535E-01 3.26754630E-01 2.20480535E-01 3.26754630E-01 1.08233197E-02
 9 18 8.37362234E-02-1.09925477E-01-5.22895423E-02-0.00000000E+00-1.48928555E+00
 9 19-5.22744617E-01-2.21186673E-01-0.00000000E+00 1.08233197E-02 8.37362234E-02
 9 20 1.09925477E-01 5.22895423E-02-0.00000000E+00-1.48928555E+00 5.22744617E-01
 9 21 2.21186673E-01-0.00000000E+00 9.68633483E-02 7.51155824E-02 9.68633483E-02
 9 22 7.51155824E-02 1.54800402E-02 9.72179585E-03 1.54800402E-02 9.72179585E-03
10  1-9.24661337E-02-9.65309541E-01 1.89536986E-01-3.24762359E-02 0.00000000E+00
10  2 6.52841250E+00-4.74766723E+00 8.20623126E-01 0.00000000E+00 9.24661337E-02
10  3 9.65309541E-01 1.89536986E-01-3.24762359E-02 0.00000000E+00-6.52841250E+00
10  4-4.74766723E+00 8.20623126E-01 0.00000000E+00 9.02586787E-02 1.03441385E+00
10  5-3.66149240E-02 9.07581763E-02 0.00000000E+00-6.91686195E+00 1.58344041E+00
10  6-4.16483727E+00 0.00000000E+00-9.02586787E-02-1.03441385E+00-3.66149240E-02
10  7 9.07581763E-02 0.00000000E+00 6.91686195E+00 1.58344041E+00-4.16483727E+00
10  8 0.00000000E+00-9.07003910E-02-1.03987512E+00-6.33148907E-02-7.43645043E-02
10  9 0.00000000E+00 6.93672089E+00 2.84970661E+00 3.44877842E+00 0.00000000E+00
10 10 9.07003910E-02 1.03987512E+00-6.33148907E-02-7.43645043E-02 0.00000000E+00
10 11-6.93672089E+00 2.84970661E+00 3.44877842E+00 0.00000000E+00-2.90473767E-01
10 12-8.47963281E-01 2.90473767E-01 8.47963281E-01 2.88888293E-01 8.62381239E-01
10 13-2.88888293E-01-8.62381239E-01 2.57573183E-03-1.24512761E-01-1.24318150E-01
10 14 1.42209851E-02 0.00000000E+00-1.16284062E+00-4.47215032E-01 1.90044539E-01
10 15 0.00000000E+00-2.57573183E-03 1.24512761E-01-1.24318150E-01 1.42209851E-02
10 16 0.00000000E+00 1.16284062E+00-4.47215032E-01 1.90044539E-01 0.00000000E+00
10 17-6.18910863E-03-3.60230897E-02 6.18910863E-03 3.60230897E-02 1.87654048E-03
10 18 1.62722253E-02 2.09075007E-03 1.79714761E-02 0.00000000E+00 4.89292271E-02
10 19 3.54428602E-02-5.25205606E-02 0.00000000E+00-1.87654048E-03-1.62722253E-02
10 20 2.09075007E-03 1.79714761E-02 0.00000000E+00-4.89292271E-02 3.54428602E-02
10 21-5.25205606E-02 0.00000000E+00-3.74354469E-03-4.66771080E-02 3.74354469E-03
10 22 4.66771080E-02-1.22779043E-03 6.43932730E-03 1.22779043E-03-6.43932730E-03
 $END   
 POPULATION ANALYSIS
C            6.01000  -0.01000   6.02754  -0.02754
C            6.01000  -0.01000   6.02754  -0.02754
C            6.18328  -0.18328   6.08936  -0.08936
C            6.18328  -0.18328   6.08936  -0.08936
C            6.19132  -0.19132   6.08745  -0.08745
C            6.19132  -0.19132   6.08745  -0.08745
H            0.81552   0.18448   0.90275   0.09725
H            0.81552   0.18448   0.90275   0.09725
H            0.81382   0.18618   0.90215   0.09785
H            0.81382   0.18618   0.90215   0.09785
C            6.17308  -0.17308   6.08564  -0.08564
C            6.17308  -0.17308   6.08564  -0.08564
H            0.81531   0.18469   0.90561   0.09439
H            0.81531   0.18469   0.90561   0.09439
C            6.37156  -0.37156   6.19072  -0.19072
C            6.37156  -0.37156   6.19072  -0.19072
H            0.81585   0.18415   0.90780   0.09220
H            0.81585   0.18415   0.90780   0.09220
H            0.81025   0.18975   0.90099   0.09901
H            0.81025   0.18975   0.90099   0.09901
 MOMENTS AT POINT    1 X,Y,Z= -0.000000  0.000000  0.000000
 DIPOLE       0.000000  0.000000  0.000000
----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
divinylbenzene                                                                  
GAUSSIAN             35 MOL ORBITALS    180 PRIMITIVES       20 NUCLEI
  C    1    (CENTRE  1)   2.67238738 -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  2  2  3  3  4  4  1  2  3  4  1  1  1  1  1
TYPE ASSIGNMENTS      2  2  3  3  4  4  1  2  3  4  1  1  1  1  1  2  2  3  3  4
TYPE ASSIGNMENTS      4  1  2  3  4  1  1  1  1  1  2  2  3  3  4  4  1  2  3  4
TYPE ASSIGNMENTS      1  1  1  1  1  2  2  3  3  4  4  1  2  3  4  1  1  1  1  1
TYPE ASSIGNMENTS      2  2  3  3  4  4  1  2  3  4  1  1  1  1  1  1  1  1  1  1
TYPE ASSIGNMENTS      1  1  1  1  1  1  1  2  2  3  3  4  4  1  2  3  4  1  1  1
TYPE ASSIGNMENTS      1  1  2  2  3  3  4  4  1  2  3  4  1  1  1  1  1  1  1  1
TYPE ASSIGNMENTS      1  1  1  2  2  3  3  4  4  1  2  3  4  1  1  1  1  1  2  2
TYPE ASSIGNMENTS      3  3  4  4  1  2  3  4  1  1  1  1  1  1  1  1  1  1  1  1
EXPONENTS  1.7225600E+02 2.5910900E+01 5.5333500E+00 3.6649800E+00 7.7054500E-01
EXPONENTS  3.6649800E+00 7.7054500E-01 3.6649800E+00 7.7054500E-01 3.6649800E+00
EXPONENTS  7.7054500E-01 1.9585700E-01 1.9585700E-01 1.9585700E-01 1.9585700E-01
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END DATA
B3LYP    ENERGY =     -384.4995231645   VIRIAL(-V/T)  =   2.00971713
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----