File: dvb_gopt_a.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      
-------------------- DATA FROM NSERCH=   0 --------------------
 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.4141666009   0.2368055361   0.0000000000
 C           6.0  -0.4890106139   1.3167508623   0.0000000000
 C           6.0   0.8944764246   1.0867984679   0.0000000000
 H           1.0  -0.8686345061   2.3478022117   0.0000000000
 H           1.0   1.5869386529   1.9376418845   0.0000000000
 C           6.0   2.8821282368  -0.5345078875   0.0000000000
 H           1.0   3.1328930789  -1.6065576856   0.0000000000
 C           6.0   3.8817797089   0.3641926304   0.0000000000
 H           1.0   3.7014424111   1.4452289971   0.0000000000
 H           1.0   4.9319228560   0.0481535100   0.0000000000
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:07:52 2017
divinylbenzene                                                                  
E(R-B3LYP)=     -382.0506353326, E(NUC)=  445.9370123699,   17 ITERS
 $VEC   
 1  1 6.99296653E-01 3.15679710E-02-9.07968296E-04 1.97107144E-05 0.00000000E+00
 1  2-6.99296653E-01-3.15679710E-02-9.07968296E-04 1.97107144E-05 0.00000000E+00
 1  3-1.89178654E-02-7.74570565E-03-2.62771804E-03-3.53371385E-03 0.00000000E+00
 1  4 1.89178654E-02 7.74570565E-03-2.62771804E-03-3.53371385E-03 0.00000000E+00
 1  5 1.92278969E-02 7.70966971E-03-1.32341799E-03 4.16851232E-03 0.00000000E+00
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 1  7 3.35614328E-04-3.35614328E-04-3.34334881E-04 3.34334881E-04 2.70525254E-02
 1  8 6.70975321E-03 3.97346530E-03-9.05284879E-04 0.00000000E+00-2.70525254E-02
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58  6-2.07402185E-02 1.54838060E-01 2.14109899E-01-4.66320034E-02 0.00000000E+00
58  7 2.08323461E-02-2.08323461E-02 1.04479606E-01-1.04479606E-01 6.15350386E-02
58  8-4.66562861E-01 4.64877675E-01 6.07999505E-01 0.00000000E+00-6.15350386E-02
58  9 4.66562861E-01 4.64877675E-01 6.07999505E-01 0.00000000E+00-1.70959390E-01
58 10 1.70959390E-01-7.13044441E-02 5.38026782E-01 5.40458884E-01 3.94541878E-01
58 11 0.00000000E+00 7.13044441E-02-5.38026782E-01 5.40458884E-01 3.94541878E-01
58 12 0.00000000E+00 1.00696173E-02-1.00696173E-02 9.32707956E-02-9.32707956E-02
59  1 4.99039188E-03-3.33990958E-02 5.06463198E-02 7.02447144E-01 0.00000000E+00
59  2 4.99039188E-03-3.33990958E-02-5.06463198E-02-7.02447144E-01 0.00000000E+00
59  3-7.44942940E-03 5.18278247E-02 5.34063840E-01 2.39433593E-01 0.00000000E+00
59  4-7.44942940E-03 5.18278247E-02-5.34063840E-01-2.39433593E-01 0.00000000E+00
59  5 7.58445803E-03-5.14503657E-02 4.11042038E-01-4.35996732E-01 0.00000000E+00
59  6 7.58445803E-03-5.14503657E-02-4.11042038E-01 4.35996732E-01 0.00000000E+00
59  7 7.35318119E-03 7.35318119E-03-3.92158618E-02-3.92158618E-02 2.73800070E-02
59  8-2.17569799E-01 3.19297033E-01 4.29812101E-01 0.00000000E+00 2.73800070E-02
59  9-2.17569799E-01-3.19297033E-01-4.29812101E-01 0.00000000E+00-1.57538705E-01
59 10-1.57538705E-01-4.16667483E-02 3.25706061E-01 3.19818180E-01 2.55024164E-01
59 11 0.00000000E+00-4.16667483E-02 3.25706061E-01-3.19818180E-01-2.55024164E-01
59 12 0.00000000E+00 3.24860920E-02 3.24860920E-02 4.78853635E-02 4.78853635E-02
60  1 4.41465240E-02-3.28479854E-01 6.57708966E-01-1.62792452E-01 0.00000000E+00
60  2-4.41465240E-02 3.28479854E-01 6.57708966E-01-1.62792452E-01 0.00000000E+00
60  3-5.19661538E-02 3.76843091E-01-2.41212096E-01 5.68314459E-01 0.00000000E+00
60  4 5.19661538E-02-3.76843091E-01-2.41212096E-01 5.68314459E-01 0.00000000E+00
60  5 5.67549559E-02-4.13832139E-01-3.95890119E-01-4.96521176E-01 0.00000000E+00
60  6-5.67549559E-02 4.13832139E-01-3.95890119E-01-4.96521176E-01 0.00000000E+00
60  7 2.69651077E-01-2.69651077E-01-2.77858434E-01 2.77858434E-01-1.27323924E-02
60  8 7.83783787E-02 3.60536661E-01-2.16849411E-02 0.00000000E+00 1.27323924E-02
60  9-7.83783787E-02 3.60536661E-01-2.16849411E-02 0.00000000E+00 4.81113957E-02
60 10-4.81113957E-02-9.60143504E-03 8.18956531E-02 1.87967505E-03 2.19082544E-01
60 11 0.00000000E+00 9.60143504E-03-8.18956531E-02 1.87967505E-03 2.19082544E-01
60 12 0.00000000E+00 1.37209320E-01-1.37209320E-01-6.47567480E-02 6.47567480E-02
 $END   
 POPULATION ANALYSIS
C            6.00435  -0.00435   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   6.03889  -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       0.000000  0.000000  0.000000
 $GRAD  
E=     -382.0506353326  GMAX=   0.0013457  GRMS=   0.0004696
C            6.   -6.8273415390E-04   -3.3621492611E-04    0.0000000000E+00
C            6.    6.8273415390E-04    3.3621492611E-04    0.0000000000E+00
C            6.    1.1645744778E-03   -2.5321143551E-04    0.0000000000E+00
C            6.   -1.1645744778E-03    2.5321143551E-04    0.0000000000E+00
C            6.    2.4100703670E-04   -1.3456807527E-03    0.0000000000E+00
C            6.   -2.4100703670E-04    1.3456807527E-03    0.0000000000E+00
H            1.   -2.3551547847E-04   -3.1760056052E-05    0.0000000000E+00
H            1.    2.3551547847E-04    3.1760056052E-05    0.0000000000E+00
H            1.   -2.4647721665E-04    8.5289182494E-04    0.0000000000E+00
H            1.    2.4647721665E-04   -8.5289182494E-04    0.0000000000E+00
C            6.    7.6820208307E-04   -6.6024145581E-04    0.0000000000E+00
C            6.   -7.6820208307E-04    6.6024145581E-04    0.0000000000E+00
H            1.   -6.8304762043E-04    1.9149394915E-04    0.0000000000E+00
H            1.    6.8304762043E-04   -1.9149394915E-04    0.0000000000E+00
C            6.    1.5677306989E-04    1.4426521215E-04    0.0000000000E+00
C            6.   -1.5677306989E-04   -1.4426521215E-04    0.0000000000E+00
H            1.    3.7429245429E-04    3.0907942928E-04    0.0000000000E+00
H            1.   -3.7429245429E-04   -3.0907942928E-04    0.0000000000E+00
H            1.   -2.6907476568E-04    1.4137328191E-04    0.0000000000E+00
H            1.    2.6907476568E-04   -1.4137328191E-04    0.0000000000E+00
 $END
-------------------- DATA FROM NSERCH=   1 --------------------
 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.4162481087   0.2382847558   0.0000000000
 C           6.0  -0.4866085910   1.3151350987   0.0000000000
 C           6.0   0.8966812334   1.0846489376   0.0000000000
 H           1.0  -0.8680922825   2.3458192508   0.0000000000
 H           1.0   1.5845832629   1.9402680689  -0.0000000000
 C           6.0   2.8845124964  -0.5358432309  -0.0000000000
 H           1.0   3.1293251101  -1.6085441124   0.0000000000
 C           6.0   3.8819751245   0.3652753413   0.0000000000
 H           1.0   3.7041807225   1.4469312585   0.0000000000
 H           1.0   4.9319860887   0.0496067599   0.0000000000
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:08:11 2017
divinylbenzene                                                                  
E(R-B3LYP)=     -382.0506516290, E(NUC)=  445.8985307617,   11 ITERS
 $VEC   
 1  1 6.99251363E-01 3.15733382E-02-9.12594859E-04 4.41716479E-05 0.00000000E+00
 1  2-6.99251363E-01-3.15733382E-02-9.12594859E-04 4.41716479E-05 0.00000000E+00
 1  3-1.87948605E-02-7.73268043E-03-2.64145992E-03-3.52044185E-03 0.00000000E+00
 1  4 1.87948605E-02 7.73268043E-03-2.64145992E-03-3.52044185E-03 0.00000000E+00
 1  5 1.92758188E-02 7.72210535E-03-1.32658567E-03 4.17655838E-03 0.00000000E+00
 1  6-1.92758188E-02-7.72210535E-03-1.32658567E-03 4.17655838E-03 0.00000000E+00
 1  7 3.33444867E-04-3.33444867E-04-3.34420862E-04 3.34420862E-04 2.82184526E-02
 1  8 6.75565691E-03 3.97047539E-03-9.04825937E-04 0.00000000E+00-2.82184526E-02
 1  9-6.75565691E-03 3.97047539E-03-9.04825937E-04 0.00000000E+00-3.32282760E-04
 1 10 3.32282760E-04-1.79011633E-04-4.82425572E-04-2.85129675E-04-1.14616082E-06
 1 11 0.00000000E+00 1.79011633E-04 4.82425572E-04-2.85129675E-04-1.14616082E-06
 1 12 0.00000000E+00 1.47735773E-04-1.47735773E-04 2.93402063E-05-2.93402063E-05
 2  1 6.99248749E-01 3.13665246E-02-6.43295524E-04-9.52023350E-06-0.00000000E+00
 2  2 6.99248749E-01 3.13665246E-02 6.43295524E-04 9.52023350E-06-0.00000000E+00
 2  3-1.92500891E-02-6.91714935E-03-3.01205315E-03-3.30739967E-03-0.00000000E+00
 2  4-1.92500891E-02-6.91714935E-03 3.01205315E-03 3.30739967E-03-0.00000000E+00
 2  5-1.95254080E-02-6.88564052E-03 1.75645288E-03-4.06879636E-03-0.00000000E+00
 2  6-1.95254080E-02-6.88564052E-03-1.75645288E-03 4.06879636E-03-0.00000000E+00
 2  7 2.21552874E-04 2.21552874E-04 2.24557700E-04 2.24557700E-04-2.85938710E-02
 2  8-6.82373288E-03-4.00785642E-03 9.12470340E-04-0.00000000E+00-2.85938710E-02
 2  9-6.82373288E-03 4.00785642E-03-9.12470340E-04-0.00000000E+00 3.43624106E-04
 2 10 3.43624106E-04 1.93168594E-04 4.85781401E-04 2.91886196E-04 1.86215318E-06
 2 11-0.00000000E+00 1.93168594E-04 4.85781401E-04-2.91886196E-04-1.86215318E-06
 2 12-0.00000000E+00-1.39777242E-04-1.39777242E-04-2.84306907E-05-2.84306907E-05
 3  1-2.88753173E-02 4.10587936E-03 4.14434779E-03-6.71655972E-04-0.00000000E+00
 3  2 2.88753173E-02-4.10587936E-03 4.14434779E-03-6.71655972E-04-0.00000000E+00
 3  3 7.74324127E-03 4.86640859E-04 1.30219526E-06 1.32496030E-04-0.00000000E+00
 3  4-7.74324127E-03-4.86640859E-04 1.30219526E-06 1.32496030E-04-0.00000000E+00
 3  5-6.77191157E-03-3.99400150E-04-6.63030684E-05-1.37008958E-04-0.00000000E+00
 3  6 6.77191157E-03 3.99400150E-04-6.63030684E-05-1.37008958E-04-0.00000000E+00
 3  7-6.68010601E-05 6.68010601E-05-6.80313302E-05 6.80313302E-05 6.99812895E-01
 3  8 3.07799180E-02-1.06725081E-03-7.48983189E-04-0.00000000E+00-6.99812895E-01
 3  9-3.07799180E-02-1.06725081E-03-7.48983189E-04-0.00000000E+00-6.42211799E-03
 3 10 6.42211799E-03-8.13298267E-03-7.61501639E-03-3.43069590E-03-3.05488435E-03
 3 11-0.00000000E+00 8.13298267E-03 7.61501639E-03-3.43069590E-03-3.05488435E-03
 3 12-0.00000000E+00 1.86740342E-04-1.86740342E-04 2.14909254E-04-2.14909254E-04
 4  1 2.90891686E-02-4.04867010E-03-4.11779690E-03 6.63604507E-04-0.00000000E+00
 4  2 2.90891686E-02-4.04867010E-03 4.11779690E-03-6.63604507E-04-0.00000000E+00
 4  3-1.07034241E-02-5.33829043E-04-5.55094027E-05-1.96474659E-04-0.00000000E+00
 4  4-1.07034241E-02-5.33829043E-04 5.55094027E-05 1.96474659E-04-0.00000000E+00
 4  5-9.37741012E-03-3.96944014E-04-1.36231243E-05-2.12599571E-04-0.00000000E+00
 4  6-9.37741012E-03-3.96944014E-04 1.36231243E-05 2.12599571E-04-0.00000000E+00
 4  7 7.30038571E-05 7.30038571E-05-6.93465156E-05-6.93465156E-05 6.99736111E-01
 4  8 3.07612012E-02-1.07791939E-03-7.46644509E-04-0.00000000E+00 6.99736111E-01
 4  9 3.07612012E-02 1.07791939E-03 7.46644509E-04-0.00000000E+00-6.41996652E-03
 4 10-6.41996652E-03-8.12662270E-03-7.61346087E-03-3.42889028E-03-3.05522374E-03
 4 11-0.00000000E+00-8.12662270E-03-7.61346087E-03 3.42889028E-03 3.05522374E-03
 4 12-0.00000000E+00 1.87074368E-04 1.87074368E-04 2.15133928E-04 2.15133928E-04
 5  1-2.79539219E-02 7.95066522E-03-2.94964152E-03 1.80144314E-03 0.00000000E+00
 5  2 2.79539219E-02-7.95066522E-03-2.94964152E-03 1.80144314E-03 0.00000000E+00
 5  3-3.58455684E-01-2.15835963E-02 4.07066910E-03-1.11150784E-03 0.00000000E+00
 5  4 3.58455684E-01 2.15835963E-02 4.07066910E-03-1.11150784E-03 0.00000000E+00
 5  5 6.00637542E-01 3.00090150E-02 2.99129415E-03 1.94817128E-04 0.00000000E+00
 5  6-6.00637542E-01-3.00090150E-02 2.99129415E-03 1.94817128E-04 0.00000000E+00
 5  7 3.39731891E-03-3.39731891E-03-5.53418348E-03 5.53418348E-03 8.72063281E-03
 5  8 5.05368328E-04-4.16424438E-05-4.66358401E-05 0.00000000E+00-8.72063281E-03
 5  9-5.05368328E-04-4.16424438E-05-4.66358401E-05 0.00000000E+00-1.32105564E-04
 5 10 1.32105564E-04-9.39403601E-04-2.24158764E-04-1.18313848E-04-8.21379452E-07
 5 11 0.00000000E+00 9.39403601E-04 2.24158764E-04-1.18313848E-04-8.21379452E-07
 5 12 0.00000000E+00 1.59246229E-04-1.59246229E-04-1.05288281E-05 1.05288281E-05
 6  1 6.18355830E-03-1.53520133E-03-2.54429471E-04-5.21407080E-03-0.00000000E+00
 6  2 6.18355830E-03-1.53520133E-03 2.54429471E-04 5.21407080E-03-0.00000000E+00
 6  3-3.82856021E-01-2.23541468E-02 3.87859023E-03-1.03242792E-03-0.00000000E+00
 6  4-3.82856021E-01-2.23541468E-02-3.87859023E-03 1.03242792E-03-0.00000000E+00
 6  5 5.86017979E-01 2.93849917E-02 2.94288300E-03-1.29313446E-05-0.00000000E+00
 6  6 5.86017979E-01 2.93849917E-02-2.94288300E-03 1.29313446E-05-0.00000000E+00
 6  7 3.54821097E-03 3.54821097E-03-5.41225273E-03-5.41225273E-03 1.74840681E-03
 6  8 7.11351436E-05-5.44649305E-05-1.12231851E-04-0.00000000E+00 1.74840681E-03
 6  9 7.11351436E-05 5.44649305E-05 1.12231851E-04-0.00000000E+00-3.85357744E-05
 6 10-3.85357744E-05-4.30123141E-04-9.25565512E-05-3.34975885E-05 2.46107216E-05
 6 11-0.00000000E+00-4.30123141E-04-9.25565512E-05 3.34975885E-05-2.46107216E-05
 6 12-0.00000000E+00 1.60930949E-04 1.60930949E-04-5.45009796E-06-5.45009796E-06
 7  1 6.72182587E-03-2.00796685E-03 1.64087877E-03 4.81993202E-03 0.00000000E+00
 7  2-6.72182587E-03 2.00796685E-03 1.64087877E-03 4.81993202E-03 0.00000000E+00
 7  3 6.01431561E-01 2.31873116E-02 1.78342563E-03 3.62930294E-04 0.00000000E+00
 7  4-6.01431561E-01-2.31873116E-02 1.78342563E-03 3.62930294E-04 0.00000000E+00
 7  5 3.59777869E-01 1.02034754E-02-3.35404912E-03 9.30852262E-04 0.00000000E+00
 7  6-3.59777869E-01-1.02034754E-02-3.35404912E-03 9.30852262E-04 0.00000000E+00
 7  7-5.32623258E-03 5.32623258E-03-3.09332003E-03 3.09332003E-03-2.93128409E-03
 7  8-1.70840364E-04 2.32937372E-05-8.22387391E-06 0.00000000E+00 2.93128409E-03
 7  9 1.70840364E-04 2.32937372E-05-8.22387391E-06 0.00000000E+00 5.48263832E-05
 7 10-5.48263832E-05-1.39170046E-04 3.53772759E-05 1.49009887E-05 4.55585722E-05
 7 11 0.00000000E+00 1.39170046E-04-3.53772759E-05 1.49009887E-05 4.55585722E-05
 7 12 0.00000000E+00 7.16703869E-05-7.16703869E-05-8.98668398E-06 8.98668398E-06
 8  1 2.87711252E-02-7.35411810E-03 3.14753027E-03 5.50344706E-04 0.00000000E+00
 8  2 2.87711252E-02-7.35411810E-03-3.14753027E-03-5.50344706E-04 0.00000000E+00
 8  3 5.86200047E-01 2.21542092E-02 1.98708623E-03-4.70395609E-05 0.00000000E+00
 8  4 5.86200047E-01 2.21542092E-02-1.98708623E-03 4.70395609E-05 0.00000000E+00
 8  5 3.83149149E-01 1.13525795E-02-3.30521362E-03 6.70857589E-04 0.00000000E+00
 8  6 3.83149149E-01 1.13525795E-02 3.30521362E-03-6.70857589E-04 0.00000000E+00
 8  7-5.35206467E-03-5.35206467E-03-3.48953584E-03-3.48953584E-03 1.30083556E-02
 8  8 5.66542529E-04-1.72093856E-04-3.71369630E-06 0.00000000E+00 1.30083556E-02
 8  9 5.66542529E-04 1.72093856E-04 3.71369630E-06 0.00000000E+00-2.10767408E-04
 8 10-2.10767408E-04-1.11364130E-03-2.73290405E-04-1.61085359E-04-3.72729928E-05
 8 11 0.00000000E+00-1.11364130E-03-2.73290405E-04 1.61085359E-04 3.72729928E-05
 8 12 0.00000000E+00 7.92597600E-05 7.92597600E-05-1.14726056E-05-1.14726056E-05
 9  1-1.91757594E-04-1.59318461E-04-4.83576631E-05-2.03719073E-05 0.00000000E+00
 9  2 1.91757594E-04 1.59318461E-04-4.83576631E-05-2.03719073E-05 0.00000000E+00
 9  3-2.85273349E-04 1.34235115E-06 8.15198512E-05 6.34358171E-06 0.00000000E+00
 9  4 2.85273349E-04-1.34235115E-06 8.15198512E-05 6.34358171E-06 0.00000000E+00
 9  5 8.25816798E-04-1.38155642E-05 1.07568305E-04-6.95776101E-06 0.00000000E+00
 9  6-8.25816798E-04 1.38155642E-05 1.07568305E-04-6.95776101E-06 0.00000000E+00
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24  1 2.14844255E-02-7.09442906E-02-1.00745223E-02 1.54964758E-02-0.00000000E+00
24  2 2.14844255E-02-7.09442906E-02 1.00745223E-02-1.54964758E-02-0.00000000E+00
24  3-2.54625458E-02 8.51724272E-02-8.01513488E-02 5.60992530E-03-0.00000000E+00
24  4-2.54625458E-02 8.51724272E-02 8.01513488E-02-5.60992530E-03-0.00000000E+00
24  5 1.85143622E-02-6.88755371E-02 1.35211030E-01 3.70430788E-02-0.00000000E+00
24  6 1.85143622E-02-6.88755371E-02-1.35211030E-01-3.70430788E-02-0.00000000E+00
24  7 7.45347071E-03 7.45347071E-03-1.13748253E-01-1.13748253E-01-2.75090155E-02
24  8 8.00216133E-02-8.25406103E-02-2.54012614E-01-0.00000000E+00-2.75090155E-02
24  9 8.00216133E-02 8.25406103E-02 2.54012614E-01-0.00000000E+00-1.47379825E-01
24 10-1.47379825E-01-4.64379764E-03 4.66617211E-04 3.38463541E-01 1.51634811E-02
24 11-0.00000000E+00-4.64379764E-03 4.66617211E-04-3.38463541E-01-1.51634811E-02
24 12-0.00000000E+00 2.17066318E-02 2.17066318E-02-2.61050827E-01-2.61050827E-01
25  1-3.11078457E-03 1.09005828E-02-7.80945422E-02-8.58932730E-02-0.00000000E+00
25  2 3.11078457E-03-1.09005828E-02-7.80945422E-02-8.58932730E-02-0.00000000E+00
25  3-2.85686665E-02 9.10326100E-02-1.44627067E-01 3.08765641E-01-0.00000000E+00
25  4 2.85686665E-02-9.10326100E-02-1.44627067E-01 3.08765641E-01-0.00000000E+00
25  5-2.00296465E-02 6.33594382E-02 2.25160969E-01 1.88334650E-01-0.00000000E+00
25  6 2.00296465E-02-6.33594382E-02 2.25160969E-01 1.88334650E-01-0.00000000E+00
25  7-2.53409142E-01 2.53409142E-01-2.17863934E-01 2.17863934E-01 1.84945044E-03
25  8-4.44907110E-03 6.47744773E-02-1.88002268E-02-0.00000000E+00-1.84945044E-03
25  9 4.44907110E-03 6.47744773E-02-1.88002268E-02-0.00000000E+00-1.59982797E-02
25 10 1.59982797E-02-4.38999217E-03 1.81444440E-02 7.07123218E-03-7.54826504E-02
25 11-0.00000000E+00 4.38999217E-03-1.81444440E-02 7.07123218E-03-7.54826504E-02
25 12-0.00000000E+00 5.34119514E-02-5.34119514E-02-1.64287474E-02 1.64287474E-02
26  1-2.79026924E-03 1.02495195E-02 1.74345162E-01 1.71006204E-01-0.00000000E+00
26  2 2.79026924E-03-1.02495195E-02 1.74345162E-01 1.71006204E-01-0.00000000E+00
26  3 1.70234344E-02-6.16472655E-02-2.26052626E-01-1.01753299E-01-0.00000000E+00
26  4-1.70234344E-02 6.16472655E-02-2.26052626E-01-1.01753299E-01-0.00000000E+00
26  5-6.17584974E-03 1.70280367E-02 1.95046270E-01-7.37719737E-02-0.00000000E+00
26  6 6.17584974E-03-1.70280367E-02 1.95046270E-01-7.37719737E-02-0.00000000E+00
26  7-5.92852432E-03 5.92852432E-03-4.64867146E-02 4.64867146E-02-1.36422469E-03
26  8-1.13490219E-02-1.83172123E-01-2.03197679E-01-0.00000000E+00 1.36422469E-03
26  9 1.13490219E-02-1.83172123E-01-2.03197679E-01-0.00000000E+00-1.47956144E-01
26 10 1.47956144E-01-2.05076353E-02 5.66224915E-02 2.43429006E-01 1.19978384E-01
26 11-0.00000000E+00 2.05076353E-02-5.66224915E-02 2.43429006E-01 1.19978384E-01
26 12-0.00000000E+00-5.21141256E-02 5.21141256E-02-1.55765886E-01 1.55765886E-01
27  1-2.52943072E-02 9.09616721E-02-1.04004494E-03 8.64754048E-02-0.00000000E+00
27  2-2.52943072E-02 9.09616721E-02 1.04004494E-03-8.64754048E-02-0.00000000E+00
27  3-5.03508283E-03 2.59819451E-02 1.35524321E-01-1.27246169E-01-0.00000000E+00
27  4-5.03508283E-03 2.59819451E-02-1.35524321E-01 1.27246169E-01-0.00000000E+00
27  5 7.26746178E-03-2.42641915E-02-1.42195075E-01 6.09633205E-02-0.00000000E+00
27  6 7.26746178E-03-2.42641915E-02 1.42195075E-01-6.09633205E-02-0.00000000E+00
27  7 1.55138059E-01 1.55138059E-01-4.17957314E-03-4.17957314E-03 1.71853906E-02
27  8-7.22337096E-02-8.70242388E-02-2.06149756E-01-0.00000000E+00 1.71853906E-02
27  9-7.22337096E-02 8.70242388E-02 2.06149756E-01-0.00000000E+00-1.98960917E-01
27 10-1.98960917E-01-1.02863600E-02 2.62867572E-02-5.20537820E-02 2.95514024E-01
27 11-0.00000000E+00-1.02863600E-02 2.62867572E-02 5.20537820E-02-2.95514024E-01
27 12-0.00000000E+00-2.68537941E-01-2.68537941E-01 1.45586853E-01 1.45586853E-01
28  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.37483269E-01
28  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.37483269E-01
28  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.97800878E-01
28  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.97800878E-01
28  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.97240527E-01
28  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.97240527E-01
28  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.74203744E-01 0.00000000E+00
28  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.74203744E-01 0.00000000E+00
28 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 11 9.27597600E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 12 9.27597600E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
29  1-1.07127629E-02 4.65024445E-02 2.44339312E-01-9.14442686E-02-0.00000000E+00
29  2 1.07127629E-02-4.65024445E-02 2.44339312E-01-9.14442686E-02-0.00000000E+00
29  3 7.21399369E-03-2.24281526E-02 3.95604539E-02-6.61678645E-02-0.00000000E+00
29  4-7.21399369E-03 2.24281526E-02 3.95604539E-02-6.61678645E-02-0.00000000E+00
29  5-1.39056813E-02 4.77506548E-02-7.10151558E-03 1.43609698E-01-0.00000000E+00
29  6 1.39056813E-02-4.77506548E-02-7.10151558E-03 1.43609698E-01-0.00000000E+00
29  7 4.69396398E-02-4.69396398E-02-5.36598149E-02 5.36598149E-02 2.47657089E-03
29  8-5.89810214E-03-1.72488471E-01 2.14295327E-01-0.00000000E+00-2.47657089E-03
29  9 5.89810214E-03-1.72488471E-01 2.14295327E-01-0.00000000E+00 2.57236047E-01
29 10-2.57236047E-01 3.13137844E-03-1.32223817E-02 1.40496204E-01-1.96928657E-01
29 11-0.00000000E+00-3.13137844E-03 1.32223817E-02 1.40496204E-01-1.96928657E-01
29 12-0.00000000E+00 2.29578216E-01-2.29578216E-01-2.14314864E-01 2.14314864E-01
30  1 3.65000779E-03-2.37750416E-02-2.70830205E-01-1.23695889E-01 0.00000000E+00
30  2 3.65000779E-03-2.37750416E-02 2.70830205E-01 1.23695889E-01 0.00000000E+00
30  3-2.07812616E-03 6.61921417E-03 2.78704890E-01 1.27767952E-01 0.00000000E+00
30  4-2.07812616E-03 6.61921417E-03-2.78704890E-01-1.27767952E-01 0.00000000E+00
30  5 8.48467228E-03-2.32910397E-02-2.35932090E-01-7.46009635E-02 0.00000000E+00
30  6 8.48467228E-03-2.32910397E-02 2.35932090E-01 7.46009635E-02 0.00000000E+00
30  7-1.55874401E-02-1.55874401E-02 2.37156173E-01 2.37156173E-01 1.98151043E-02
30  8-8.24159631E-02-2.50341034E-01 4.78910547E-02 0.00000000E+00 1.98151043E-02
30  9-8.24159631E-02 2.50341034E-01-4.78910547E-02 0.00000000E+00 7.20645579E-02
30 10 7.20645579E-02-8.16942628E-03 2.07954447E-02 1.45936266E-01 2.38522972E-02
30 11 0.00000000E+00-8.16942628E-03 2.07954447E-02-1.45936266E-01-2.38522972E-02
30 12 0.00000000E+00 5.62583573E-02 5.62583573E-02-1.38219849E-01-1.38219849E-01
31  1 7.24233383E-03-3.47150034E-02-8.82525093E-02 2.99667610E-01-0.00000000E+00
31  2 7.24233383E-03-3.47150034E-02 8.82525093E-02-2.99667610E-01-0.00000000E+00
31  3 1.19337475E-02-3.53021507E-02 4.22260805E-02-2.26040429E-01-0.00000000E+00
31  4 1.19337475E-02-3.53021507E-02-4.22260805E-02 2.26040429E-01-0.00000000E+00
31  5-8.08762212E-03 2.34141596E-02-9.11729004E-02 2.82314918E-01-0.00000000E+00
31  6-8.08762212E-03 2.34141596E-02 9.11729004E-02-2.82314918E-01-0.00000000E+00
31  7 2.59588133E-01 2.59588133E-01-1.57313086E-01-1.57313086E-01 1.05906053E-02
31  8-3.64156338E-02-1.07553571E-01 1.34138063E-01-0.00000000E+00 1.05906053E-02
31  9-3.64156338E-02 1.07553571E-01-1.34138063E-01-0.00000000E+00 1.79865193E-01
31 10 1.79865193E-01 4.73314631E-03-1.84145449E-02 3.50665430E-02-1.08125225E-01
31 11-0.00000000E+00 4.73314631E-03-1.84145449E-02-3.50665430E-02 1.08125225E-01
31 12-0.00000000E+00 1.13019545E-01 1.13019545E-01-8.64879479E-02-8.64879479E-02
32  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.48501998E-01
32  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.48501998E-01
32  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.30352539E-01
32  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.30352539E-01
32  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.32895040E-01
32  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.32895040E-01
32  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.76740549E-01 0.00000000E+00
32  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.76740549E-01 0.00000000E+00
32 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32 11 2.71853773E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32 12-2.71853773E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.82394750E-02
33  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.82394750E-02
33  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.79415977E-01
33  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.79415977E-01
33  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.76710729E-01
33  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.76710729E-01
33  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.13704933E-01 0.00000000E+00
33  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.13704933E-01 0.00000000E+00
33 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33 11 4.17867536E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33 12 4.17867536E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.47810458E-03
34  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.47810458E-03
34  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.63456498E-01
34  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.63456498E-01
34  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.57821984E-01
34  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.57821984E-01
34  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34  8 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.99696600E-03 0.00000000E+00
34  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.99696600E-03 0.00000000E+00
34 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34 11 7.72994615E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34 12-7.72994615E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87945916E-01
35  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.87945916E-01
35  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.16593824E-01
35  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.16593824E-01
35  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.29488606E-01
35  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.29488606E-01
35  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.23309722E-01 0.00000000E+00
35  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.23309722E-01 0.00000000E+00
35 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 11 3.97029045E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 12-3.97029045E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 $END   
 $GRAD  
E=     -382.0506516290  GMAX=   0.0010067  GRMS=   0.0003410
C            6.    1.6634989562E-04   -6.3476012414E-04   -3.5099427746E-35
C            6.   -1.6634989562E-04    6.3476012414E-04    3.5099427746E-35
C            6.   -6.7626011802E-04    2.7562366095E-05   -3.0377356338E-35
C            6.    6.7626011802E-04   -2.7562366095E-05    3.0377356338E-35
C            6.   -8.8464543535E-05    3.9546854425E-04    3.8717847694E-36
C            6.    8.8464543535E-05   -3.9546854425E-04   -3.8717847694E-36
H            1.    3.3059535455E-04   -1.0492761460E-05   -5.4187144654E-35
H            1.   -3.3059535455E-04    1.0492761460E-05    5.4187144654E-35
H            1.   -1.1948871122E-04   -8.8445561068E-05    6.4928151941E-36
H            1.    1.1948871122E-04    8.8445561068E-05   -6.4928151941E-36
C            6.   -1.0067426282E-03    1.4554387064E-04    7.2238393214E-35
C            6.    1.0067426282E-03   -1.4554387064E-04   -7.2238393214E-35
H            1.    4.2109824801E-04   -9.4647704691E-05    9.3626622730E-35
H            1.   -4.2109824801E-04    9.4647704691E-05   -9.3626622730E-35
C            6.    8.9177619488E-04   -5.0769000926E-04    8.1081989061E-35
C            6.   -8.9177619488E-04    5.0769000926E-04   -8.1081989061E-35
H            1.   -1.6087528248E-04   -4.4052057534E-06    6.1054210183E-35
H            1.    1.6087528248E-04    4.4052057534E-06   -6.1054210183E-35
H            1.    1.8112284394E-05    6.2518577293E-05    1.0916942595E-34
H            1.   -1.8112284394E-05   -6.2518577293E-05   -1.0916942595E-34
 $END
-------------------- DATA FROM NSERCH=   2 --------------------
 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.4163562525   0.2363889809  -0.0000000000
 C           6.0  -0.4878669510   1.3143330851   0.0000000000
 C           6.0   0.8959018190   1.0859521811   0.0000000000
 H           1.0  -0.8682117934   2.3453678383   0.0000000000
 H           1.0   1.5835427974   1.9417698062  -0.0000000000
 C           6.0   2.8841420159  -0.5351421707  -0.0000000000
 H           1.0   3.1300656581  -1.6077976989   0.0000000000
 C           6.0   3.8838685131   0.3637916496   0.0000000000
 H           1.0   3.7046900145   1.4455345979   0.0000000000
 H           1.0   4.9337119489   0.0486449057   0.0000000000
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:08:27 2017
divinylbenzene                                                                  
E(R-B3LYP)=     -382.0506627191, E(NUC)=  445.8686722499,    9 ITERS
 $VEC   
 1  1 6.99282507E-01 3.15708955E-02-9.13583647E-04 3.88381528E-05 0.00000000E+00
 1  2-6.99282507E-01-3.15708955E-02-9.13583647E-04 3.88381528E-05 0.00000000E+00
 1  3-1.86529381E-02-7.72558975E-03-2.63744997E-03-3.52237611E-03 0.00000000E+00
 1  4 1.86529381E-02 7.72558975E-03-2.63744997E-03-3.52237611E-03 0.00000000E+00
 1  5 1.91757068E-02 7.71760423E-03-1.33075610E-03 4.17615056E-03 0.00000000E+00
 1  6-1.91757068E-02-7.71760423E-03-1.33075610E-03 4.17615056E-03 0.00000000E+00
 1  7 3.33120528E-04-3.33120528E-04-3.33009195E-04 3.33009195E-04 2.76273489E-02
 1  8 6.73222565E-03 3.97090359E-03-9.08840441E-04 0.00000000E+00-2.76273489E-02
 1  9-6.73222565E-03 3.97090359E-03-9.08840441E-04 0.00000000E+00-3.27350167E-04
 1 10 3.27350167E-04-1.80033150E-04-4.76485969E-04-2.83205678E-04 3.08548801E-06
 1 11 0.00000000E+00 1.80033150E-04 4.76485969E-04-2.83205678E-04 3.08548801E-06
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30  8-8.29643675E-02-2.49821328E-01 4.72814198E-02 0.00000000E+00 1.99581774E-02
30  9-8.29643675E-02 2.49821328E-01-4.72814198E-02 0.00000000E+00 7.08145032E-02
30 10 7.08145032E-02-8.25506840E-03 2.11135840E-02 1.45551525E-01 2.44423255E-02
30 11 0.00000000E+00-8.25506840E-03 2.11135840E-02-1.45551525E-01-2.44423255E-02
30 12 0.00000000E+00 5.55857754E-02 5.55857754E-02-1.37472212E-01-1.37472212E-01
31  1 7.09356398E-03-3.41914430E-02-8.91647670E-02 2.98815328E-01-0.00000000E+00
31  2 7.09356398E-03-3.41914430E-02 8.91647670E-02-2.98815328E-01-0.00000000E+00
31  3 1.19676256E-02-3.54470969E-02 4.35155204E-02-2.25358143E-01-0.00000000E+00
31  4 1.19676256E-02-3.54470969E-02-4.35155204E-02 2.25358143E-01-0.00000000E+00
31  5-7.96478139E-03 2.29343148E-02-9.23172297E-02 2.81763292E-01-0.00000000E+00
31  6-7.96478139E-03 2.29343148E-02 9.23172297E-02-2.81763292E-01-0.00000000E+00
31  7 2.59185754E-01 2.59185754E-01-1.56409160E-01-1.56409160E-01 1.07436514E-02
31  8-3.69406235E-02-1.07619451E-01 1.35260106E-01-0.00000000E+00 1.07436514E-02
31  9-3.69406235E-02 1.07619451E-01-1.35260106E-01-0.00000000E+00 1.80703249E-01
31 10 1.80703249E-01 4.76721428E-03-1.85239742E-02 3.49813114E-02-1.08958045E-01
31 11-0.00000000E+00 4.76721428E-03-1.85239742E-02-3.49813114E-02 1.08958045E-01
31 12-0.00000000E+00 1.14006161E-01 1.14006161E-01-8.68307442E-02-8.68307442E-02
32  1-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-3.48906958E-01
32  2-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 3.48906958E-01
32  3-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.30469533E-01
32  4-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 1.30469533E-01
32  5-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 1.33159447E-01
32  6-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.33159447E-01
32  7-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
32  8-0.00000000E+00-0.00000000E+00-0.00000000E+00 3.76527942E-01-0.00000000E+00
32  9-0.00000000E+00-0.00000000E+00-0.00000000E+00-3.76527942E-01-0.00000000E+00
32 10-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
32 11 2.71451034E-01-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
32 12-2.71451034E-01-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
33  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.80444230E-02
33  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.80444230E-02
33  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.79255500E-01
33  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.79255500E-01
33  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.76721303E-01
33  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.76721303E-01
33  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.13780805E-01 0.00000000E+00
33  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.13780805E-01 0.00000000E+00
33 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33 11 4.17899466E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33 12 4.17899466E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.85822890E-03
34  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.85822890E-03
34  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.63127853E-01
34  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.63127853E-01
34  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.58184197E-01
34  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.58184197E-01
34  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34  8 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.49821014E-03 0.00000000E+00
34  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.49821014E-03 0.00000000E+00
34 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34 11 7.08917775E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34 12-7.08917775E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87563845E-01
35  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.87563845E-01
35  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.17288251E-01
35  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.17288251E-01
35  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.28549288E-01
35  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.28549288E-01
35  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.23670507E-01 0.00000000E+00
35  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.23670507E-01 0.00000000E+00
35 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 11 3.97356410E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 12-3.97356410E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 $END   
 $GRAD  
E=     -382.0506627191  GMAX=   0.0002726  GRMS=   0.0001152
C            6.    3.7172321725E-05    1.9319866166E-05    6.1546496935E-36
C            6.   -3.7172321725E-05   -1.9319866166E-05   -6.1546496935E-36
C            6.   -1.0825100902E-04    1.7836241935E-04    1.9304187043E-35
C            6.    1.0825100902E-04   -1.7836241935E-04   -1.9304187043E-35
C            6.   -1.6303715762E-04    2.0302851688E-04    1.3326953350E-35
C            6.    1.6303715762E-04   -2.0302851688E-04   -1.3326953350E-35
H            1.   -9.8750291374E-07   -8.1514268585E-05    3.4442672412E-35
H            1.    9.8750291374E-07    8.1514268585E-05   -3.4442672412E-35
H            1.   -1.9912636380E-04   -1.6552293935E-05    2.3866820279E-35
H            1.    1.9912636380E-04    1.6552293935E-05   -2.3866820279E-35
C            6.    9.7407785046E-05   -1.2717529027E-04   -1.3282373351E-35
C            6.   -9.7407785046E-05    1.2717529027E-04    1.3282373351E-35
H            1.   -3.3954256422E-06   -5.5132958274E-05   -2.8729546442E-35
H            1.    3.3954256422E-06    5.5132958274E-05    2.8729546442E-35
C            6.   -2.1388464341E-04    2.7260371040E-04   -2.7717113289E-36
C            6.    2.1388464341E-04   -2.7260371040E-04    2.7717113289E-36
H            1.    1.6646547187E-04   -1.3824888823E-04    1.2667351431E-35
H            1.   -1.6646547187E-04    1.3824888823E-04   -1.2667351431E-35
H            1.    1.5183889710E-04   -1.4092306680E-04   -9.2840278457E-36
H            1.   -1.5183889710E-04    1.4092306680E-04    9.2840278457E-36
 $END
-------------------- DATA FROM NSERCH=   3 --------------------
 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.4164525871   0.2353287364  -0.0000000000
 C           6.0  -0.4889251157   1.3142028361   0.0000000000
 C           6.0   0.8949948392   1.0866600426  -0.0000000000
 H           1.0  -0.8693711666   2.3450571097  -0.0000000000
 H           1.0   1.5819925460   1.9428402781  -0.0000000000
 C           6.0   2.8841418861  -0.5348881779  -0.0000000000
 H           1.0   3.1301209048  -1.6076196017  -0.0000000000
 C           6.0   3.8841913603   0.3637940474   0.0000000000
 H           1.0   3.7061403566   1.4454578927  -0.0000000000
 H           1.0   4.9336939871   0.0463782536   0.0000000000
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:08:41 2017
divinylbenzene                                                                  
E(R-B3LYP)=     -382.0506648265, E(NUC)=  445.8501363416,    8 ITERS
 $VEC   
 1  1 6.99284934E-01 3.15683398E-02-9.14601903E-04 3.29269854E-05 0.00000000E+00
 1  2-6.99284934E-01-3.15683398E-02-9.14601903E-04 3.29269854E-05 0.00000000E+00
 1  3-1.86464482E-02-7.72537023E-03-2.63373059E-03-3.52551789E-03 0.00000000E+00
 1  4 1.86464482E-02 7.72537023E-03-2.63373059E-03-3.52551789E-03 0.00000000E+00
 1  5 1.91920908E-02 7.71670264E-03-1.33377110E-03 4.17393287E-03 0.00000000E+00
 1  6-1.91920908E-02-7.71670264E-03-1.33377110E-03 4.17393287E-03 0.00000000E+00
 1  7 3.33354317E-04-3.33354317E-04-3.32959112E-04 3.32959112E-04 2.75658492E-02
 1  8 6.72884873E-03 3.96976691E-03-9.11750595E-04 0.00000000E+00-2.75658492E-02
 1  9-6.72884873E-03 3.96976691E-03-9.11750595E-04 0.00000000E+00-3.27016055E-04
 1 10 3.27016055E-04-1.78371500E-04-4.76161424E-04-2.82590894E-04 3.08912908E-06
 1 11 0.00000000E+00 1.78371500E-04 4.76161424E-04-2.82590894E-04 3.08912908E-06
 1 12 0.00000000E+00 1.48851586E-04-1.48851586E-04 2.90226357E-05-2.90226357E-05
 2  1 6.99282801E-01 3.13616335E-02-6.44708991E-04-2.12187677E-05-0.00000000E+00
 2  2 6.99282801E-01 3.13616335E-02 6.44708991E-04 2.12187677E-05-0.00000000E+00
 2  3-1.91182114E-02-6.91282373E-03-3.00339794E-03-3.31663959E-03-0.00000000E+00
 2  4-1.91182114E-02-6.91282373E-03 3.00339794E-03 3.31663959E-03-0.00000000E+00
 2  5-1.94428443E-02-6.88176664E-03 1.76241394E-03-4.06411284E-03-0.00000000E+00
 2  6-1.94428443E-02-6.88176664E-03-1.76241394E-03 4.06411284E-03-0.00000000E+00
 2  7 2.20250495E-04 2.20250495E-04 2.23402508E-04 2.23402508E-04-2.79315848E-02
 2  8-6.79673070E-03-4.00733727E-03 9.19530196E-04-0.00000000E+00-2.79315848E-02
 2  9-6.79673070E-03 4.00733727E-03-9.19530196E-04-0.00000000E+00 3.38267402E-04
 2 10 3.38267402E-04 1.92209451E-04 4.79397297E-04 2.89267123E-04-2.44744906E-06
 2 11-0.00000000E+00 1.92209451E-04 4.79397297E-04-2.89267123E-04 2.44744906E-06
 2 12-0.00000000E+00-1.40969621E-04-1.40969621E-04-2.81171528E-05-2.81171528E-05
 3  1-2.81739950E-02 4.11964409E-03 4.14725408E-03-6.77240250E-04-0.00000000E+00
 3  2 2.81739950E-02-4.11964409E-03 4.14725408E-03-6.77240250E-04-0.00000000E+00
 3  3 8.67280981E-03 5.29645536E-04-4.06301523E-06 1.29003555E-04-0.00000000E+00
 3  4-8.67280981E-03-5.29645536E-04-4.06301523E-06 1.29003555E-04-0.00000000E+00
 3  5-7.58790349E-03-4.37511907E-04-7.55065912E-05-1.34231585E-04-0.00000000E+00
 3  6 7.58790349E-03 4.37511907E-04-7.55065912E-05-1.34231585E-04-0.00000000E+00
 3  7-7.54366636E-05 7.54366636E-05-6.09610642E-05 6.09610642E-05 6.99820816E-01
 3  8 3.07816233E-02-1.07347249E-03-7.45524716E-04-0.00000000E+00-6.99820816E-01
 3  9-3.07816233E-02-1.07347249E-03-7.45524716E-04-0.00000000E+00-6.42147978E-03
 3 10 6.42147978E-03-8.16448307E-03-7.61402189E-03-3.44022886E-03-3.04492135E-03
 3 11-0.00000000E+00 8.16448307E-03 7.61402189E-03-3.44022886E-03-3.04492135E-03
 3 12-0.00000000E+00 1.86533229E-04-1.86533229E-04 2.15949850E-04-2.15949850E-04
 4  1 2.83813574E-02-4.06488044E-03-4.12001682E-03 6.69337025E-04-0.00000000E+00
 4  2 2.83813574E-02-4.06488044E-03 4.12001682E-03-6.69337025E-04-0.00000000E+00
 4  3-1.15458459E-02-5.57003983E-04-6.06954134E-05-1.90610020E-04-0.00000000E+00
 4  4-1.15458459E-02-5.57003983E-04 6.06954134E-05 1.90610020E-04-0.00000000E+00
 4  5-1.01570585E-02-4.19154976E-04-1.31899432E-05-2.10895715E-04-0.00000000E+00
 4  6-1.01570585E-02-4.19154976E-04 1.31899432E-05 2.10895715E-04-0.00000000E+00
 4  7 8.08226421E-05 8.08226421E-05-6.26726083E-05-6.26726083E-05 6.99739505E-01
 4  8 3.07630595E-02-1.08383059E-03-7.43153990E-04-0.00000000E+00 6.99739505E-01
 4  9 3.07630595E-02 1.08383059E-03 7.43153990E-04-0.00000000E+00-6.41925825E-03
 4 10-6.41925825E-03-8.15796842E-03-7.61240574E-03-3.43837988E-03-3.04522825E-03
 4 11-0.00000000E+00-8.15796842E-03-7.61240574E-03 3.43837988E-03 3.04522825E-03
 4 12-0.00000000E+00 1.86909996E-04 1.86909996E-04 2.16178034E-04 2.16178034E-04
 5  1-2.76005935E-02 7.89177581E-03-2.88601206E-03 1.96228596E-03 0.00000000E+00
 5  2 2.76005935E-02-7.89177581E-03-2.88601206E-03 1.96228596E-03 0.00000000E+00
 5  3-3.37603194E-01-2.07731278E-02 4.13608755E-03-1.08654287E-03 0.00000000E+00
 5  4 3.37603194E-01 2.07731278E-02 4.13608755E-03-1.08654287E-03 0.00000000E+00
 5  5 6.12617910E-01 3.03438451E-02 2.87017075E-03 2.38251100E-04 0.00000000E+00
 5  6-6.12617910E-01-3.03438451E-02 2.87017075E-03 2.38251100E-04 0.00000000E+00
 5  7 3.21277019E-03-3.21277019E-03-5.63812258E-03 5.63812258E-03 9.80977335E-03
 5  8 5.52464018E-04-4.31131145E-05-5.18129277E-05 0.00000000E+00-9.80977335E-03
 5  9-5.52464018E-04-4.31131145E-05-5.18129277E-05 0.00000000E+00-1.40530616E-04
 5 10 1.40530616E-04-9.31369841E-04-2.34712915E-04-1.23207914E-04-5.46519629E-06
 5 11 0.00000000E+00 9.31369841E-04 2.34712915E-04-1.23207914E-04-5.46519629E-06
 5 12 0.00000000E+00 1.59627533E-04-1.59627533E-04-1.02682672E-05 1.02682672E-05
 6  1 7.06718541E-03-1.76737877E-03-1.49082605E-04-5.19672734E-03-0.00000000E+00
 6  2 7.06718541E-03-1.76737877E-03 1.49082605E-04 5.19672734E-03-0.00000000E+00
 6  3-3.64719769E-01-2.16618697E-02 3.94398236E-03-1.01971152E-03-0.00000000E+00
 6  4-3.64719769E-01-2.16618697E-02-3.94398236E-03 1.01971152E-03-0.00000000E+00
 6  5 5.97478575E-01 2.97209967E-02 2.83679640E-03 1.94608050E-05-0.00000000E+00
 6  6 5.97478575E-01 2.97209967E-02-2.83679640E-03-1.94608050E-05-0.00000000E+00
 6  7 3.38399445E-03 3.38399445E-03-5.51725756E-03-5.51725756E-03 2.37810212E-03
 6  8 9.79040165E-05-5.93806611E-05-1.12468318E-04-0.00000000E+00 2.37810212E-03
 6  9 9.79040165E-05 5.93806611E-05 1.12468318E-04-0.00000000E+00-4.58171375E-05
 6 10-4.58171375E-05-4.44545200E-04-1.01379579E-04-3.84176933E-05 2.18033986E-05
 6 11-0.00000000E+00-4.44545200E-04-1.01379579E-04 3.84176933E-05-2.18033986E-05
 6 12-0.00000000E+00 1.61237737E-04 1.61237737E-04-5.55353867E-06-5.55353867E-06
 7  1 7.60123998E-03-2.28016934E-03 1.72788733E-03 4.75891652E-03 0.00000000E+00
 7  2-7.60123998E-03 2.28016934E-03 1.72788733E-03 4.75891652E-03 0.00000000E+00
 7  3 6.13371760E-01 2.39149523E-02 1.63268204E-03 3.98254760E-04 0.00000000E+00
 7  4-6.13371760E-01-2.39149523E-02 1.63268204E-03 3.98254760E-04 0.00000000E+00
 7  5 3.38963782E-01 9.16702869E-03-3.46051691E-03 9.17888259E-04 0.00000000E+00
 7  6-3.38963782E-01-9.16702869E-03-3.46051691E-03 9.17888259E-04 0.00000000E+00
 7  7-5.44175323E-03 5.44175323E-03-2.90117043E-03 2.90117043E-03-3.65977162E-03
 7  8-2.07648199E-04 2.69926878E-05-3.63977270E-06 0.00000000E+00 3.65977162E-03
 7  9 2.07648199E-04 2.69926878E-05-3.63977270E-06 0.00000000E+00 6.41781605E-05
 7 10-6.41781605E-05-8.69381140E-05 4.99593146E-05 2.25068999E-05 4.70490716E-05
 7 11 0.00000000E+00 8.69381140E-05-4.99593146E-05 2.25068999E-05 4.70490716E-05
 7 12 0.00000000E+00 6.46434727E-05-6.46434727E-05-8.64208214E-06 8.64208214E-06
 8  1 2.84463760E-02-7.31574083E-03 3.14354532E-03 7.14178892E-04 0.00000000E+00
 8  2 2.84463760E-02-7.31574083E-03-3.14354532E-03-7.14178892E-04 0.00000000E+00
 8  3 5.97641439E-01 2.28291757E-02 1.85853349E-03-1.69512724E-05 0.00000000E+00
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22 10-2.68379857E-02 1.19928478E-02-4.99943671E-02 1.34420286E-01 7.58435708E-02
22 11 0.00000000E+00-1.19928478E-02 4.99943671E-02 1.34420286E-01 7.58435708E-02
22 12 0.00000000E+00-4.24064589E-02 4.24064589E-02-1.05306885E-01 1.05306885E-01
23  1 2.24055517E-02-7.61223523E-02 1.43672581E-01-2.19995446E-01 0.00000000E+00
23  2-2.24055517E-02 7.61223523E-02 1.43672581E-01-2.19995446E-01 0.00000000E+00
23  3 1.25769637E-03-1.46269152E-03 1.19265207E-01-2.62407829E-03 0.00000000E+00
23  4-1.25769637E-03 1.46269152E-03 1.19265207E-01-2.62407829E-03 0.00000000E+00
23  5-1.18632660E-02 3.69171255E-02-5.61384303E-02 2.50629218E-01 0.00000000E+00
23  6 1.18632660E-02-3.69171255E-02-5.61384303E-02 2.50629218E-01 0.00000000E+00
23  7 3.59963017E-02-3.59963017E-02-1.32971112E-01 1.32971112E-01 2.34214160E-03
23  8-1.41775107E-02-1.82561961E-01-4.26248375E-02 0.00000000E+00-2.34214160E-03
23  9 1.41775107E-02-1.82561961E-01-4.26248375E-02 0.00000000E+00-1.22646601E-02
23 10 1.22646601E-02-9.81790412E-04-7.83444593E-03-3.70778609E-02 2.51506328E-01
23 11 0.00000000E+00 9.81790412E-04 7.83444593E-03-3.70778609E-02 2.51506328E-01
23 12 0.00000000E+00-2.16032934E-01 2.16032934E-01 8.66617709E-02-8.66617709E-02
24  1 2.16735727E-02-7.15750105E-02-1.00682785E-02 1.55434693E-02-0.00000000E+00
24  2 2.16735727E-02-7.15750105E-02 1.00682785E-02-1.55434693E-02-0.00000000E+00
24  3-2.53067130E-02 8.45691433E-02-8.16370796E-02 6.16287374E-03-0.00000000E+00
24  4-2.53067130E-02 8.45691433E-02 8.16370796E-02-6.16287374E-03-0.00000000E+00
24  5 1.83091456E-02-6.82242137E-02 1.36290053E-01 3.72767749E-02-0.00000000E+00
24  6 1.83091456E-02-6.82242137E-02-1.36290053E-01-3.72767749E-02-0.00000000E+00
24  7 6.43590794E-03 6.43590794E-03-1.14000424E-01-1.14000424E-01-2.76590748E-02
24  8 8.06305865E-02-8.24664439E-02-2.52104840E-01-0.00000000E+00-2.76590748E-02
24  9 8.06305865E-02 8.24664439E-02 2.52104840E-01-0.00000000E+00-1.45692026E-01
24 10-1.45692026E-01-4.45875396E-03-4.67173007E-05 3.38763294E-01 1.24738400E-02
24 11-0.00000000E+00-4.45875396E-03-4.67173007E-05-3.38763294E-01-1.24738400E-02
24 12-0.00000000E+00 2.36612169E-02 2.36612169E-02-2.62055611E-01-2.62055611E-01
25  1-3.22663649E-03 1.13297472E-02-7.79717307E-02-8.50941389E-02 0.00000000E+00
25  2 3.22663649E-03-1.13297472E-02-7.79717307E-02-8.50941389E-02 0.00000000E+00
25  3-2.85578125E-02 9.10037974E-02-1.45724294E-01 3.08501060E-01 0.00000000E+00
25  4 2.85578125E-02-9.10037974E-02-1.45724294E-01 3.08501060E-01 0.00000000E+00
25  5-2.01020697E-02 6.36630345E-02 2.25218878E-01 1.87735148E-01 0.00000000E+00
25  6 2.01020697E-02-6.36630345E-02 2.25218878E-01 1.87735148E-01 0.00000000E+00
25  7-2.53649208E-01 2.53649208E-01-2.17138369E-01 2.17138369E-01 1.84615750E-03
25  8-4.35275695E-03 6.52920655E-02-1.76989802E-02 0.00000000E+00-1.84615750E-03
25  9 4.35275695E-03 6.52920655E-02-1.76989802E-02 0.00000000E+00-1.50825321E-02
25 10 1.50825321E-02-4.30871766E-03 1.79363805E-02 6.78655831E-03-7.67848865E-02
25 11 0.00000000E+00 4.30871766E-03-1.79363805E-02 6.78655831E-03-7.67848865E-02
25 12 0.00000000E+00 5.45955067E-02-5.45955067E-02-1.67229139E-02 1.67229139E-02
26  1-3.08769257E-03 1.13511839E-02 1.76809697E-01 1.69019904E-01-0.00000000E+00
26  2 3.08769257E-03-1.13511839E-02 1.76809697E-01 1.69019904E-01-0.00000000E+00
26  3 1.74465698E-02-6.31478463E-02-2.25016567E-01-1.01366161E-01-0.00000000E+00
26  4-1.74465698E-02 6.31478463E-02-2.25016567E-01-1.01366161E-01-0.00000000E+00
26  5-6.66401502E-03 1.87430308E-02 1.94294370E-01-7.16183313E-02-0.00000000E+00
26  6 6.66401502E-03-1.87430308E-02 1.94294370E-01-7.16183313E-02-0.00000000E+00
26  7-6.82131022E-03 6.82131022E-03-4.65090265E-02 4.65090265E-02-1.21802490E-03
26  8-1.19107880E-02-1.86172155E-01-2.01744630E-01-0.00000000E+00 1.21802490E-03
26  9 1.19107880E-02-1.86172155E-01-2.01744630E-01-0.00000000E+00-1.46367675E-01
26 10 1.46367675E-01-2.04885320E-02 5.65263651E-02 2.44740472E-01 1.19699501E-01
26 11-0.00000000E+00 2.04885320E-02-5.65263651E-02 2.44740472E-01 1.19699501E-01
26 12-0.00000000E+00-5.16961001E-02 5.16961001E-02-1.56929476E-01 1.56929476E-01
27  1-2.51863746E-02 9.06520786E-02-8.42166722E-04 8.73125237E-02-0.00000000E+00
27  2-2.51863746E-02 9.06520786E-02 8.42166722E-04-8.73125237E-02-0.00000000E+00
27  3-5.27826299E-03 2.68258023E-02 1.34582717E-01-1.27555854E-01-0.00000000E+00
27  4-5.27826299E-03 2.68258023E-02-1.34582717E-01 1.27555854E-01-0.00000000E+00
27  5 7.53342333E-03-2.53428755E-02-1.40709053E-01 6.19206976E-02-0.00000000E+00
27  6 7.53342333E-03-2.53428755E-02 1.40709053E-01-6.19206976E-02-0.00000000E+00
27  7 1.55720378E-01 1.55720378E-01-6.12694036E-03-6.12694036E-03 1.69641618E-02
27  8-7.15095797E-02-8.75787007E-02-2.07989630E-01-0.00000000E+00 1.69641618E-02
27  9-7.15095797E-02 8.75787007E-02 2.07989630E-01-0.00000000E+00-2.00053495E-01
27 10-2.00053495E-01-1.04080744E-02 2.66759533E-02-4.92105049E-02 2.95541477E-01
27 11-0.00000000E+00-1.04080744E-02 2.66759533E-02 4.92105049E-02-2.95541477E-01
27 12-0.00000000E+00-2.68330184E-01-2.68330184E-01 1.43836581E-01 1.43836581E-01
28  1-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 3.37574226E-01
28  2-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 3.37574226E-01
28  3-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 2.97828902E-01
28  4-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 2.97828902E-01
28  5-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 2.97292717E-01
28  6-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 2.97292717E-01
28  7-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
28  8-0.00000000E+00-0.00000000E+00-0.00000000E+00 1.74037596E-01-0.00000000E+00
28  9-0.00000000E+00-0.00000000E+00-0.00000000E+00 1.74037596E-01-0.00000000E+00
28 10-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
28 11 9.25184483E-02-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
28 12 9.25184483E-02-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
29  1-1.05988582E-02 4.60678852E-02 2.42882905E-01-9.14264883E-02-0.00000000E+00
29  2 1.05988582E-02-4.60678852E-02 2.42882905E-01-9.14264883E-02-0.00000000E+00
29  3 7.10290706E-03-2.20388501E-02 4.10273183E-02-6.63298338E-02-0.00000000E+00
29  4-7.10290706E-03 2.20388501E-02 4.10273183E-02-6.63298338E-02-0.00000000E+00
29  5-1.37159258E-02 4.70738228E-02-8.84260135E-03 1.43055203E-01-0.00000000E+00
29  6 1.37159258E-02-4.70738228E-02-8.84260135E-03 1.43055203E-01-0.00000000E+00
29  7 4.75896268E-02-4.75896268E-02-5.28960468E-02 5.28960468E-02 2.56317652E-03
29  8-6.06435354E-03-1.70206594E-01 2.16363225E-01-0.00000000E+00-2.56317652E-03
29  9 6.06435354E-03-1.70206594E-01 2.16363225E-01-0.00000000E+00 2.58396956E-01
29 10-2.58396956E-01 3.34818774E-03-1.38995205E-02 1.38209250E-01-1.98680634E-01
29 11-0.00000000E+00-3.34818774E-03 1.38995205E-02 1.38209250E-01-1.98680634E-01
29 12-0.00000000E+00 2.30487146E-01-2.30487146E-01-2.13186234E-01 2.13186234E-01
30  1 3.60461397E-03-2.35686180E-02-2.70535698E-01-1.24201542E-01 0.00000000E+00
30  2 3.60461397E-03-2.35686180E-02 2.70535698E-01 1.24201542E-01 0.00000000E+00
30  3-2.30757242E-03 7.53855731E-03 2.79019852E-01 1.28015527E-01 0.00000000E+00
30  4-2.30757242E-03 7.53855731E-03-2.79019852E-01-1.28015527E-01 0.00000000E+00
30  5 8.61716287E-03-2.38037324E-02-2.36062520E-01-7.52389725E-02 0.00000000E+00
30  6 8.61716287E-03-2.38037324E-02 2.36062520E-01 7.52389725E-02 0.00000000E+00
30  7-1.51715658E-02-1.51715658E-02 2.37157452E-01 2.37157452E-01 1.99671626E-02
30  8-8.30233946E-02-2.50190591E-01 4.72246541E-02 0.00000000E+00 1.99671626E-02
30  9-8.30233946E-02 2.50190591E-01-4.72246541E-02 0.00000000E+00 7.08810942E-02
30 10 7.08810942E-02-8.28760567E-03 2.11991209E-02 1.46071126E-01 2.41726577E-02
30 11 0.00000000E+00-8.28760567E-03 2.11991209E-02-1.46071126E-01-2.41726577E-02
30 12 0.00000000E+00 5.57026481E-02 5.57026481E-02-1.37928611E-01-1.37928611E-01
31  1 7.03071486E-03-3.39123822E-02-8.86649269E-02 2.99079643E-01-0.00000000E+00
31  2 7.03071486E-03-3.39123822E-02 8.86649269E-02-2.99079643E-01-0.00000000E+00
31  3 1.19692113E-02-3.54394401E-02 4.30777094E-02-2.25659653E-01-0.00000000E+00
31  4 1.19692113E-02-3.54394401E-02-4.30777094E-02 2.25659653E-01-0.00000000E+00
31  5-7.95468363E-03 2.28797870E-02-9.19998255E-02 2.81867643E-01-0.00000000E+00
31  6-7.95468363E-03 2.28797870E-02 9.19998255E-02-2.81867643E-01-0.00000000E+00
31  7 2.59214085E-01 2.59214085E-01-1.57013747E-01-1.57013747E-01 1.06722373E-02
31  8-3.66309483E-02-1.07055403E-01 1.35000139E-01-0.00000000E+00 1.06722373E-02
31  9-3.66309483E-02 1.07055403E-01-1.35000139E-01-0.00000000E+00 1.80410820E-01
31 10 1.80410820E-01 4.79098863E-03-1.86212688E-02 3.46963667E-02-1.08826674E-01
31 11-0.00000000E+00 4.79098863E-03-1.86212688E-02-3.46963667E-02 1.08826674E-01
31 12-0.00000000E+00 1.13669006E-01 1.13669006E-01-8.65834547E-02-8.65834547E-02
32  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.48928317E-01
32  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.48928317E-01
32  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.30612040E-01
32  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.30612040E-01
32  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.33039282E-01
32  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.33039282E-01
32  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.76526215E-01 0.00000000E+00
32  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.76526215E-01 0.00000000E+00
32 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32 11 2.71440385E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32 12-2.71440385E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.80014071E-02
33  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.80014071E-02
33  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.79181712E-01
33  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.79181712E-01
33  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.76765593E-01
33  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.76765593E-01
33  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.13796098E-01 0.00000000E+00
33  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.13796098E-01 0.00000000E+00
33 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33 11 4.17908628E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33 12 4.17908628E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.60302489E-03
34  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.60302489E-03
34  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.63004277E-01
34  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.63004277E-01
34  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.58305892E-01
34  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.58305892E-01
34  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34  8 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.49248394E-03 0.00000000E+00
34  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.49248394E-03 0.00000000E+00
34 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34 11 7.08167720E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34 12-7.08167720E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87549292E-01
35  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.87549292E-01
35  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.17460430E-01
35  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.17460430E-01
35  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.28389974E-01
35  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.28389974E-01
35  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.23682586E-01 0.00000000E+00
35  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.23682586E-01 0.00000000E+00
35 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 11 3.97369790E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 12-3.97369790E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 $END   
 $GRAD  
E=     -382.0506648265  GMAX=   0.0004048  GRMS=   0.0001190
C            6.    1.9915469869E-05    4.0475906221E-04   -2.9388510867E-36
C            6.   -1.9915469869E-05   -4.0475906221E-04    2.9388510867E-36
C            6.    1.3947212219E-04   -9.2402035281E-05   -3.0613369808E-35
C            6.   -1.3947212219E-04    9.2402035281E-05    3.0613369808E-35
C            6.   -7.4568940588E-05    1.0499880913E-04   -2.7799175683E-35
C            6.    7.4568940588E-05   -1.0499880913E-04    2.7799175683E-35
H            1.   -1.0918536886E-04   -2.4372970610E-05   -5.4632211272E-35
H            1.    1.0918536886E-04    2.4372970610E-05    5.4632211272E-35
H            1.   -1.1487336724E-04    6.0850461037E-05   -4.9667397898E-35
H            1.    1.1487336724E-04   -6.0850461037E-05    4.9667397898E-35
C            6.    1.0868947593E-04    2.0590226584E-04    7.3215895197E-36
C            6.   -1.0868947593E-04   -2.0590226584E-04   -7.3215895197E-36
H            1.   -9.1561027686E-05    1.8154024883E-05    3.2603053357E-35
H            1.    9.1561027686E-05   -1.8154024883E-05   -3.2603053357E-35
C            6.    7.4007884330E-05   -2.8709181264E-04   -1.6165990371E-35
C            6.   -7.4007884330E-05    2.8709181264E-04    1.6165990371E-35
H            1.    1.4127938725E-04    5.1179445521E-05   -4.1791872715E-35
H            1.   -1.4127938725E-04   -5.1179445521E-05    4.1791872715E-35
H            1.   -4.0271603532E-05    1.0895165452E-04   -1.0554357864E-35
H            1.    4.0271603532E-05   -1.0895165452E-04    1.0554357864E-35
 $END
-------------------- DATA FROM NSERCH=   4 --------------------
 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.4166415066   0.2347064442   0.0000000000
 C           6.0  -0.4895285738   1.3139328747   0.0000000000
 C           6.0   0.8944720676   1.0871984966  -0.0000000000
 H           1.0  -0.8709953820   2.3443442487   0.0000000000
 H           1.0   1.5803947860   1.9441189792  -0.0000000000
 C           6.0   2.8843779130  -0.5341328353  -0.0000000000
 H           1.0   3.1296660995  -1.6071508917  -0.0000000000
 C           6.0   3.8854936885   0.3631752671   0.0000000000
 H           1.0   3.7091077711   1.4450768614   0.0000000000
 H           1.0   4.9348591713   0.0449868664   0.0000000000
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:08:53 2017
divinylbenzene                                                                  
E(R-B3LYP)=     -382.0506670782, E(NUC)=  445.8115605836,    8 ITERS
 $VEC   
 1  1 6.99288450E-01 3.15652230E-02-9.14872077E-04 2.99039693E-05 0.00000000E+00
 1  2-6.99288450E-01-3.15652230E-02-9.14872077E-04 2.99039693E-05 0.00000000E+00
 1  3-1.86113990E-02-7.72413287E-03-2.63261154E-03-3.52658082E-03 0.00000000E+00
 1  4 1.86113990E-02 7.72413287E-03-2.63261154E-03-3.52658082E-03 0.00000000E+00
 1  5 1.92053133E-02 7.71425062E-03-1.33567483E-03 4.17257271E-03 0.00000000E+00
 1  6-1.92053133E-02-7.71425062E-03-1.33567483E-03 4.17257271E-03 0.00000000E+00
 1  7 3.33113378E-04-3.33113378E-04-3.32852894E-04 3.32852894E-04 2.75008511E-02
 1  8 6.72545072E-03 3.96997744E-03-9.11184111E-04 0.00000000E+00-2.75008511E-02
 1  9-6.72545072E-03 3.96997744E-03-9.11184111E-04 0.00000000E+00-3.26363192E-04
 1 10 3.26363192E-04-1.82131795E-04-4.75082903E-04-2.82783534E-04 4.62788625E-06
 1 11 0.00000000E+00 1.82131795E-04 4.75082903E-04-2.82783534E-04 4.62788625E-06
 1 12 0.00000000E+00 1.48781307E-04-1.48781307E-04 2.86516147E-05-2.86516147E-05
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 2  2 6.99286451E-01 3.13585272E-02 6.45121509E-04 2.41924442E-05-0.00000000E+00
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 2  5-1.94539912E-02-6.87983538E-03 1.76387249E-03-4.06213047E-03-0.00000000E+00
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 2  8-6.79323126E-03-4.00752501E-03 9.18944863E-04-0.00000000E+00-2.78652503E-02
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 2 12-0.00000000E+00-1.40965393E-04-1.40965393E-04-2.77485401E-05-2.77485401E-05
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 3  2 2.81049437E-02-4.12024271E-03 4.14701815E-03-6.76431462E-04-0.00000000E+00
 3  3 8.70205994E-03 5.31645478E-04-4.97489710E-06 1.28708021E-04-0.00000000E+00
 3  4-8.70205994E-03-5.31645478E-04-4.97489710E-06 1.28708021E-04-0.00000000E+00
 3  5-7.70471590E-03-4.42306588E-04-7.58897437E-05-1.33976241E-04-0.00000000E+00
 3  6 7.70471590E-03 4.42306588E-04-7.58897437E-05-1.33976241E-04-0.00000000E+00
 3  7-7.62178639E-05 7.62178639E-05-5.99388291E-05 5.99388291E-05 6.99822086E-01
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 3  9-3.07818487E-02-1.07620642E-03-7.41594292E-04-0.00000000E+00-6.42132402E-03
 3 10 6.42132402E-03-8.15100631E-03-7.61455699E-03-3.44438938E-03-3.04006144E-03
 3 11-0.00000000E+00 8.15100631E-03 7.61455699E-03-3.44438938E-03-3.04006144E-03
 3 12-0.00000000E+00 1.86287203E-04-1.86287203E-04 2.15965559E-04-2.15965559E-04
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 4  2 2.83113459E-02-4.06571646E-03 4.11969723E-03-6.68906001E-04-0.00000000E+00
 4  3-1.15328088E-02-5.54711140E-04-6.13862352E-05-1.90029264E-04-0.00000000E+00
 4  4-1.15328088E-02-5.54711140E-04 6.13862352E-05 1.90029264E-04-0.00000000E+00
 4  5-1.03037573E-02-4.25067019E-04-1.34253798E-05-2.10539709E-04-0.00000000E+00
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 4  7 8.11885635E-05 8.11885635E-05-6.13590375E-05-6.13590375E-05 6.99740544E-01
 4  8 3.07633206E-02-1.08652817E-03-7.39217319E-04-0.00000000E+00 6.99740544E-01
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 5  6-6.17093283E-01-3.04629737E-02 2.82599045E-03 2.48780392E-04 0.00000000E+00
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 5  8 5.54529336E-04-4.29965627E-05-5.19556628E-05 0.00000000E+00-9.87954397E-03
 5  9-5.54529336E-04-4.29965627E-05-5.19556628E-05 0.00000000E+00-1.40571914E-04
 5 10 1.40571914E-04-9.25988332E-04-2.34412322E-04-1.23064829E-04-5.64226744E-06
 5 11 0.00000000E+00 9.25988332E-04 2.34412322E-04-1.23064829E-04-5.64226744E-06
 5 12 0.00000000E+00 1.58930753E-04-1.58930753E-04-1.02804103E-05 1.02804103E-05
 6  1 7.43989335E-03-1.85172325E-03-1.10758930E-04-5.18676943E-03-0.00000000E+00
 6  2 7.43989335E-03-1.85172325E-03 1.10758930E-04 5.18676943E-03-0.00000000E+00
 6  3-3.57534068E-01-2.13889683E-02 3.96588268E-03-1.01760880E-03-0.00000000E+00
 6  4-3.57534068E-01-2.13889683E-02-3.96588268E-03 1.01760880E-03-0.00000000E+00
 6  5 6.01807431E-01 2.98430946E-02 2.79860225E-03 2.57261157E-05-0.00000000E+00
 6  6 6.01807431E-01 2.98430946E-02-2.79860225E-03-2.57261157E-05-0.00000000E+00
 6  7 3.31893096E-03 3.31893096E-03-5.55702940E-03-5.55702940E-03 2.67929252E-03
 6  8 1.10652538E-04-6.19152690E-05-1.12616377E-04-0.00000000E+00 2.67929252E-03
 6  9 1.10652538E-04 6.19152690E-05 1.12616377E-04-0.00000000E+00-4.98523870E-05
 6 10-4.98523870E-05-4.52328984E-04-1.05435547E-04-4.07353905E-05 2.03211884E-05
 6 11-0.00000000E+00-4.52328984E-04-1.05435547E-04 4.07353905E-05-2.03211884E-05
 6 12-0.00000000E+00 1.60563674E-04 1.60563674E-04-5.58975981E-06-5.58975981E-06
 7  1 7.93083250E-03-2.38856775E-03 1.76483324E-03 4.73246948E-03 0.00000000E+00
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 7  3 6.17831103E-01 2.41914500E-02 1.57914855E-03 4.13718052E-04 0.00000000E+00
 7  4-6.17831103E-01-2.41914500E-02 1.57914855E-03 4.13718052E-04 0.00000000E+00
 7  5 3.30742991E-01 8.75964408E-03-3.49741538E-03 9.10734311E-04 0.00000000E+00
 7  6-3.30742991E-01-8.75964408E-03-3.49741538E-03 9.10734311E-04 0.00000000E+00
 7  7-5.48470639E-03 5.48470639E-03-2.82592140E-03 2.82592140E-03-3.76359170E-03
 7  8-2.14300940E-04 2.72608918E-05-2.93565990E-06 0.00000000E+00 3.76359170E-03
 7  9 2.14300940E-04 2.72608918E-05-2.93565990E-06 0.00000000E+00 6.56539206E-05
 7 10-6.56539206E-05-7.09257739E-05 5.32195339E-05 2.43187464E-05 4.66965678E-05
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 7 12 0.00000000E+00 6.17824968E-05-6.17824968E-05-8.44150452E-06 8.44150452E-06
 8  1 2.83371193E-02-7.29443162E-03 3.14470659E-03 7.78211528E-04 0.00000000E+00
 8  2 2.83371193E-02-7.29443162E-03-3.14470659E-03-7.78211528E-04 0.00000000E+00
 8  3 6.01969002E-01 2.30875312E-02 1.81330116E-03-4.00426849E-06 0.00000000E+00
 8  4 6.01969002E-01 2.30875312E-02-1.81330116E-03 4.00426849E-06 0.00000000E+00
 8  5 3.57816397E-01 1.00912483E-02-3.43072818E-03 6.63949841E-04 0.00000000E+00
 8  6 3.57816397E-01 1.00912483E-02 3.43072818E-03-6.63949841E-04 0.00000000E+00
 8  7-5.50056951E-03-5.50056951E-03-3.25549748E-03-3.25549748E-03 1.41435284E-02
 8  8 6.17028675E-04-1.72788508E-04-4.58158062E-06 0.00000000E+00 1.41435284E-02
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 8 10-2.19853932E-04-1.07760274E-03-2.81016032E-04-1.65241772E-04-4.45317140E-05
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 9  6-7.86389339E-04 1.48987918E-05 1.04328690E-04-6.22095061E-06 0.00000000E+00
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 9  8-6.88890592E-03 3.38112794E-03 3.07727879E-03 0.00000000E+00-9.04033137E-03
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 9 10-4.42478308E-05 7.00477471E-01 3.08604684E-02 9.26946983E-04 8.89243109E-04
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 9 12 0.00000000E+00-6.35636864E-03 6.35636864E-03-6.37227402E-03 6.37227402E-03
10  1 1.80438721E-04 1.56682710E-04 4.77998289E-05 2.38565038E-05 0.00000000E+00
10  2 1.80438721E-04 1.56682710E-04-4.77998289E-05-2.38565038E-05 0.00000000E+00
10  3 5.83835186E-04-5.98677991E-05-2.74366786E-05-1.66846825E-05 0.00000000E+00
10  4 5.83835186E-04-5.98677991E-05 2.74366786E-05 1.66846825E-05 0.00000000E+00
10  5 8.48340390E-04-3.57447270E-05 8.77872413E-05-2.55648945E-06 0.00000000E+00
10  6 8.48340390E-04-3.57447270E-05-8.77872413E-05 2.55648945E-06 0.00000000E+00
10  7-1.69058139E-05-1.69058139E-05 1.01358924E-04 1.01358924E-04 9.04439655E-03
10  8-6.88866736E-03 3.38081423E-03 3.07696083E-03 0.00000000E+00 9.04439655E-03
10  9-6.88866736E-03-3.38081423E-03-3.07696083E-03 0.00000000E+00 4.39233019E-05
10 10 4.39233019E-05 7.00477207E-01 3.08602045E-02 9.26712592E-04 8.89182820E-04
10 11 0.00000000E+00 7.00477207E-01 3.08602045E-02-9.26712592E-04-8.89182820E-04
10 12 0.00000000E+00-6.35647971E-03-6.35647971E-03-6.37229598E-03-6.37229598E-03
11  1-1.07824025E-01 2.74662207E-01-4.08971160E-02 5.58437624E-03 0.00000000E+00
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11  5-9.76164085E-02 2.46795279E-01 3.14740802E-02 4.58708006E-02 0.00000000E+00
11  6-9.76164085E-02 2.46795279E-01-3.14740802E-02-4.58708006E-02 0.00000000E+00
11  7 4.49971346E-02 4.49971346E-02 4.51281252E-02 4.51281252E-02-4.96968736E-02
11  8 1.27801505E-01 2.84641260E-02-1.28281666E-02 0.00000000E+00-4.96968736E-02
11  9 1.27801505E-01-2.84641260E-02 1.28281666E-02 0.00000000E+00 2.56807799E-02
11 10 2.56807799E-02-2.46313690E-02 6.26091522E-02 2.03259721E-02 1.23886307E-02
11 11 0.00000000E+00-2.46313690E-02 6.26091522E-02-2.03259721E-02-1.23886307E-02
11 12 0.00000000E+00 1.40773639E-02 1.40773639E-02 1.05815233E-02 1.05815233E-02
12  1 1.03585872E-01-2.73885463E-01-3.28050895E-02 4.41809912E-03 0.00000000E+00
12  2-1.03585872E-01 2.73885463E-01-3.28050895E-02 4.41809912E-03 0.00000000E+00
12  3 3.89425734E-02-1.01914938E-01-5.91051619E-02-2.72976335E-02 0.00000000E+00
12  4-3.89425734E-02 1.01914938E-01-5.91051619E-02-2.72976335E-02 0.00000000E+00
12  5-4.28748688E-02 1.12732641E-01-4.64781758E-02 4.46721601E-02 0.00000000E+00
12  6 4.28748688E-02-1.12732641E-01-4.64781758E-02 4.46721601E-02 0.00000000E+00
12  7-2.68654741E-02 2.68654741E-02 3.05561768E-02-3.05561768E-02-1.13843942E-01
12  8 2.97300744E-01 8.55408884E-03-3.40309563E-02 0.00000000E+00 1.13843942E-01
12  9-2.97300744E-01 8.55408884E-03-3.40309563E-02 0.00000000E+00 6.71722302E-02
12 10-6.71722302E-02-8.07006620E-02 2.09291432E-01 4.98697509E-02 3.72697196E-02
12 11 0.00000000E+00 8.07006620E-02-2.09291432E-01 4.98697509E-02 3.72697196E-02
12 12 0.00000000E+00 4.85029413E-02-4.85029413E-02 4.37244764E-02-4.37244764E-02
13  1-4.63781168E-03 1.50958192E-02 9.61376221E-02-1.06625196E-02 0.00000000E+00
13  2-4.63781168E-03 1.50958192E-02-9.61376221E-02 1.06625196E-02 0.00000000E+00
13  3 4.62106085E-02-1.21184773E-01 3.71361758E-02-1.60008510E-02 0.00000000E+00
13  4 4.62106085E-02-1.21184773E-01-3.71361758E-02 1.60008510E-02 0.00000000E+00
13  5 4.18140111E-02-1.09143350E-01-4.72009253E-02-2.06816294E-03 0.00000000E+00
13  6 4.18140111E-02-1.09143350E-01 4.72009253E-02 2.06816294E-03 0.00000000E+00
13  7-2.32504320E-02-2.32504320E-02-1.68629853E-02-1.68629853E-02-1.19287346E-01
13  8 3.14972480E-01-5.73550474E-02-4.51591704E-02 0.00000000E+00-1.19287346E-01
13  9 3.14972480E-01 5.73550474E-02 4.51591704E-02 0.00000000E+00 7.66056715E-02
13 10 7.66056715E-02-1.17437283E-01 3.09747573E-01 5.27602155E-02 4.90416969E-02
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13 12 0.00000000E+00 7.41302647E-02 7.41302647E-02 7.48834634E-02 7.48834634E-02
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14  3-1.32100337E-01 3.56553350E-01-5.66380243E-02-4.23764273E-03 0.00000000E+00
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14  5-1.20436861E-01 3.24910671E-01 6.56971466E-02-3.44965131E-02 0.00000000E+00
14  6 1.20436861E-01-3.24910671E-01 6.56971466E-02-3.44965131E-02 0.00000000E+00
14  7 9.83349525E-02-9.83349525E-02 9.02949168E-02-9.02949168E-02 5.63744582E-04
14  8-2.20697378E-03-1.80593736E-02-2.27798895E-02 0.00000000E+00-5.63744582E-04
14  9 2.20697378E-03-1.80593736E-02-2.27798895E-02 0.00000000E+00-1.01825522E-02
14 10 1.01825522E-02-1.40010591E-02 3.66037166E-02 6.16807438E-03-1.72175971E-03
14 11 0.00000000E+00 1.40010591E-02-3.66037166E-02 6.16807438E-03-1.72175971E-03
14 12 0.00000000E+00 1.44090331E-02-1.44090331E-02 8.61058266E-03-8.61058266E-03
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29  7 4.76784943E-02-4.76784943E-02-5.24320456E-02 5.24320456E-02 2.56855400E-03
29  8-6.04082806E-03-1.69598769E-01 2.17053030E-01 0.00000000E+00-2.56855400E-03
29  9 6.04082806E-03-1.69598769E-01 2.17053030E-01 0.00000000E+00 2.58868298E-01
29 10-2.58868298E-01 3.43460679E-03-1.42061463E-02 1.37461029E-01-1.99164456E-01
29 11 0.00000000E+00-3.43460679E-03 1.42061463E-02 1.37461029E-01-1.99164456E-01
29 12 0.00000000E+00 2.30678309E-01-2.30678309E-01-2.12970809E-01 2.12970809E-01
30  1 3.59232011E-03-2.35031586E-02-2.70265389E-01-1.25083071E-01 0.00000000E+00
30  2 3.59232011E-03-2.35031586E-02 2.70265389E-01 1.25083071E-01 0.00000000E+00
30  3-2.27899914E-03 7.40132079E-03 2.78713174E-01 1.28854346E-01 0.00000000E+00
30  4-2.27899914E-03 7.40132079E-03-2.78713174E-01-1.28854346E-01 0.00000000E+00
30  5 8.59551637E-03-2.37101803E-02-2.35716129E-01-7.61353100E-02 0.00000000E+00
30  6 8.59551637E-03-2.37101803E-02 2.35716129E-01 7.61353100E-02 0.00000000E+00
30  7-1.59817532E-02-1.59817532E-02 2.37537916E-01 2.37537916E-01 1.99543138E-02
30  8-8.29658120E-02-2.49639685E-01 4.74716509E-02 0.00000000E+00 1.99543138E-02
30  9-8.29658120E-02 2.49639685E-01-4.74716509E-02 0.00000000E+00 7.08121213E-02
30 10 7.08121213E-02-8.31015260E-03 2.12902569E-02 1.45998933E-01 2.35557201E-02
30 11 0.00000000E+00-8.31015260E-03 2.12902569E-02-1.45998933E-01-2.35557201E-02
30 12 0.00000000E+00 5.59375033E-02 5.59375033E-02-1.37942698E-01-1.37942698E-01
31  1 7.08219183E-03-3.41243625E-02-8.92935831E-02 2.98744935E-01-0.00000000E+00
31  2 7.08219183E-03-3.41243625E-02 8.92935831E-02-2.98744935E-01-0.00000000E+00
31  3 1.19855667E-02-3.55057135E-02 4.36376850E-02-2.25285085E-01-0.00000000E+00
31  4 1.19855667E-02-3.55057135E-02-4.36376850E-02 2.25285085E-01-0.00000000E+00
31  5-8.00308265E-03 2.31091832E-02-9.26242098E-02 2.81517627E-01-0.00000000E+00
31  6-8.00308265E-03 2.31091832E-02 9.26242098E-02-2.81517627E-01-0.00000000E+00
31  7 2.59049201E-01 2.59049201E-01-1.56427240E-01-1.56427240E-01 1.07092268E-02
31  8-3.67689719E-02-1.07443696E-01 1.35390755E-01-0.00000000E+00 1.07092268E-02
31  9-3.67689719E-02 1.07443696E-01-1.35390755E-01-0.00000000E+00 1.80823210E-01
31 10 1.80823210E-01 4.80802936E-03-1.87208233E-02 3.48730534E-02-1.08948461E-01
31 11-0.00000000E+00 4.80802936E-03-1.87208233E-02-3.48730534E-02 1.08948461E-01
31 12-0.00000000E+00 1.13974839E-01 1.13974839E-01-8.69967530E-02-8.69967530E-02
32  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.48885737E-01
32  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.48885737E-01
32  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.30717251E-01
32  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.30717251E-01
32  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.32863772E-01
32  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.32863772E-01
32  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.76570870E-01 0.00000000E+00
32  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.76570870E-01 0.00000000E+00
32 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32 11 2.71477148E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32 12-2.71477148E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.79861815E-02
33  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.79861815E-02
33  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.79136791E-01
33  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.79136791E-01
33  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.76765571E-01
33  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.76765571E-01
33  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.13791639E-01 0.00000000E+00
33  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.13791639E-01 0.00000000E+00
33 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33 11 4.17908594E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33 12 4.17908594E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.54825118E-03
34  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.54825118E-03
34  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.62967806E-01
34  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.62967806E-01
34  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.58331830E-01
34  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.58331830E-01
34  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34  8 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.32872469E-03 0.00000000E+00
34  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.32872469E-03 0.00000000E+00
34 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34 11 7.22030176E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34 12-7.22030176E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87615298E-01
35  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.87615298E-01
35  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.17397749E-01
35  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.17397749E-01
35  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.28449216E-01
35  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.28449216E-01
35  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.23605269E-01 0.00000000E+00
35  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.23605269E-01 0.00000000E+00
35 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 11 3.97332314E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 12-3.97332314E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 $END   
 $GRAD  
E=     -382.0506670782  GMAX=   0.0001882  GRMS=   0.0000796
C            6.    2.2001428482E-05    1.3842013218E-04    2.1828598704E-36
C            6.   -2.2001428482E-05   -1.3842013218E-04   -2.1828598704E-36
C            6.    2.8745195243E-05   -1.7024696706E-04    2.2164757543E-35
C            6.   -2.8745195243E-05    1.7024696706E-04   -2.2164757543E-35
C            6.   -6.4458807778E-05   -2.4355846571E-05    2.0076725119E-35
C            6.    6.4458807778E-05    2.4355846571E-05   -2.0076725119E-35
H            1.   -5.9245235450E-05    4.5539254948E-05    3.9550034508E-35
H            1.    5.9245235450E-05   -4.5539254948E-05   -3.9550034508E-35
H            1.    2.5417598042E-05    6.8887396393E-05    3.5875510651E-35
H            1.   -2.5417598042E-05   -6.8887396393E-05   -3.5875510651E-35
C            6.    7.9011159749E-05   -1.6803776078E-04   -5.4214211034E-36
C            6.   -7.9011159749E-05    1.6803776078E-04    5.4214211034E-36
H            1.   -1.0541778787E-04    9.3674308789E-05   -2.3728641665E-35
H            1.    1.0541778787E-04   -9.3674308789E-05    2.3728641665E-35
C            6.    1.8818114245E-04   -3.1901776379E-05    1.1500013731E-35
C            6.   -1.8818114245E-04    3.1901776379E-05   -1.1500013731E-35
H            1.    6.1523471865E-05    9.6580218021E-05    3.0053598637E-35
H            1.   -6.1523471865E-05   -9.6580218021E-05   -3.0053598637E-35
H            1.   -1.3942284366E-04    3.7315822484E-05    7.3764816252E-36
H            1.    1.3942284366E-04   -3.7315822484E-05   -7.3764816252E-36
 $END
-------------------- DATA FROM NSERCH=   5 --------------------
 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.4169665278   0.2340941755   0.0000000000
 C           6.0  -0.4900136209   1.3133773072   0.0000000000
 C           6.0   0.8941244657   1.0876587611  -0.0000000000
 H           1.0  -0.8720599395   2.3436774505   0.0000000000
 H           1.0   1.5794810853   1.9451169895  -0.0000000000
 C           6.0   2.8847520157  -0.5336700701  -0.0000000000
 H           1.0   3.1289230361  -1.6068082077  -0.0000000000
 C           6.0   3.8865584465   0.3629765708   0.0000000000
 H           1.0   3.7114893576   1.4451920241   0.0000000000
 H           1.0   4.9354210252   0.0437128571   0.0000000000
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:09:06 2017
divinylbenzene                                                                  
E(R-B3LYP)=     -382.0506677305, E(NUC)=  445.7781654949,    8 ITERS
 $VEC   
 1  1 6.99286281E-01 3.15642474E-02-9.16740490E-04 2.72703034E-05 0.00000000E+00
 1  2-6.99286281E-01-3.15642474E-02-9.16740490E-04 2.72703034E-05 0.00000000E+00
 1  3-1.85845868E-02-7.72439968E-03-2.63248997E-03-3.52695181E-03 0.00000000E+00
 1  4 1.85845868E-02 7.72439968E-03-2.63248997E-03-3.52695181E-03 0.00000000E+00
 1  5 1.92378466E-02 7.71377754E-03-1.33757072E-03 4.17215912E-03 0.00000000E+00
 1  6-1.92378466E-02-7.71377754E-03-1.33757072E-03 4.17215912E-03 0.00000000E+00
 1  7 3.33013114E-04-3.33013114E-04-3.32705263E-04 3.32705263E-04 2.75532993E-02
 1  8 6.72648667E-03 3.96951360E-03-9.11334102E-04 0.00000000E+00-2.75532993E-02
 1  9-6.72648667E-03 3.96951360E-03-9.11334102E-04 0.00000000E+00-3.26839591E-04
 1 10 3.26839591E-04-1.84734619E-04-4.75266849E-04-2.83062624E-04 4.91156560E-06
 1 11 0.00000000E+00 1.84734619E-04 4.75266849E-04-2.83062624E-04 4.91156560E-06
 1 12 0.00000000E+00 1.48651322E-04-1.48651322E-04 2.85937274E-05-2.85937274E-05
 2  1 6.99284444E-01 3.13576460E-02-6.47602697E-04-2.71102162E-05-0.00000000E+00
 2  2 6.99284444E-01 3.13576460E-02 6.47602697E-04 2.71102162E-05-0.00000000E+00
 2  3-1.90594336E-02-6.91191407E-03-3.00280945E-03-3.31879885E-03-0.00000000E+00
 2  4-1.90594336E-02-6.91191407E-03 3.00280945E-03 3.31879885E-03-0.00000000E+00
 2  5-1.94751031E-02-6.87931251E-03 1.76576048E-03-4.06000269E-03-0.00000000E+00
 2  6-1.94751031E-02-6.87931251E-03-1.76576048E-03 4.06000269E-03-0.00000000E+00
 2  7 2.19934767E-04 2.19934767E-04 2.23477420E-04 2.23477420E-04-2.79176837E-02
 2  8-6.79412075E-03-4.00695039E-03 9.19043240E-04-0.00000000E+00-2.79176837E-02
 2  9-6.79412075E-03 4.00695039E-03-9.19043240E-04-0.00000000E+00 3.38137990E-04
 2 10 3.38137990E-04 1.98590983E-04 4.78494739E-04 2.89695387E-04-4.32134799E-06
 2 11-0.00000000E+00 1.98590983E-04 4.78494739E-04-2.89695387E-04 4.32134799E-06
 2 12-0.00000000E+00-1.40899123E-04-1.40899123E-04-2.76948832E-05-2.76948832E-05
 3  1-2.81648504E-02 4.11917879E-03 4.14592741E-03-6.76619794E-04-0.00000000E+00
 3  2 2.81648504E-02-4.11917879E-03 4.14592741E-03-6.76619794E-04-0.00000000E+00
 3  3 8.53612950E-03 5.24200903E-04-4.26201269E-06 1.28549291E-04-0.00000000E+00
 3  4-8.53612950E-03-5.24200903E-04-4.26201269E-06 1.28549291E-04-0.00000000E+00
 3  5-7.61235318E-03-4.37318334E-04-7.50602824E-05-1.34607262E-04-0.00000000E+00
 3  6 7.61235318E-03 4.37318334E-04-7.50602824E-05-1.34607262E-04-0.00000000E+00
 3  7-7.52937388E-05 7.52937388E-05-6.08085870E-05 6.08085870E-05 6.99822766E-01
 3  8 3.07805623E-02-1.07573485E-03-7.36545280E-04-0.00000000E+00-6.99822766E-01
 3  9-3.07805623E-02-1.07573485E-03-7.36545280E-04-0.00000000E+00-6.42291716E-03
 3 10 6.42291716E-03-8.16687482E-03-7.61320476E-03-3.44576839E-03-3.03728252E-03
 3 11-0.00000000E+00 8.16687482E-03 7.61320476E-03-3.44576839E-03-3.03728252E-03
 3 12-0.00000000E+00 1.86184364E-04-1.86184364E-04 2.15964348E-04-2.15964348E-04
 4  1 2.83704714E-02-4.06419029E-03-4.11877623E-03 6.69498483E-04-0.00000000E+00
 4  2 2.83704714E-02-4.06419029E-03 4.11877623E-03-6.69498483E-04-0.00000000E+00
 4  3-1.13465558E-02-5.47470541E-04-6.14010843E-05-1.90139142E-04-0.00000000E+00
 4  4-1.13465558E-02-5.47470541E-04 6.14010843E-05 1.90139142E-04-0.00000000E+00
 4  5-1.02658636E-02-4.25548923E-04-1.46302960E-05-2.10743180E-04-0.00000000E+00
 4  6-1.02658636E-02-4.25548923E-04 1.46302960E-05 2.10743180E-04-0.00000000E+00
 4  7 8.00634729E-05 8.00634729E-05-6.16794573E-05-6.16794573E-05 6.99741781E-01
 4  8 3.07620384E-02-1.08607036E-03-7.34152352E-04-0.00000000E+00 6.99741781E-01
 4  9 3.07620384E-02 1.08607036E-03 7.34152352E-04-0.00000000E+00-6.42069112E-03
 4 10-6.42069112E-03-8.16038818E-03-7.61159069E-03-3.44393250E-03-3.03759822E-03
 4 11-0.00000000E+00-8.16038818E-03-7.61159069E-03 3.44393250E-03 3.03759822E-03
 4 12-0.00000000E+00 1.86526627E-04 1.86526627E-04 2.16190668E-04 2.16190668E-04
 5  1-2.73822847E-02 7.81904930E-03-2.83827365E-03 2.09528577E-03 0.00000000E+00
 5  2 2.73822847E-02-7.81904930E-03-2.83827365E-03 2.09528577E-03 0.00000000E+00
 5  3-3.19890160E-01-2.00813476E-02 4.18186620E-03-1.06868024E-03 0.00000000E+00
 5  4 3.19890160E-01 2.00813476E-02 4.18186620E-03-1.06868024E-03 0.00000000E+00
 5  5 6.22078985E-01 3.05918026E-02 2.77333760E-03 2.64369476E-04 0.00000000E+00
 5  6-6.22078985E-01-3.05918026E-02 2.77333760E-03 2.64369476E-04 0.00000000E+00
 5  7 3.05597440E-03-3.05597440E-03-5.71856331E-03 5.71856331E-03 9.65996894E-03
 5  8 5.43675286E-04-4.25917758E-05-5.20155119E-05 0.00000000E+00-9.65996894E-03
 5  9-5.43675286E-04-4.25917758E-05-5.20155119E-05 0.00000000E+00-1.38003605E-04
 5 10 1.38003605E-04-9.22035615E-04-2.31362198E-04-1.21534705E-04-4.48442555E-06
 5 11 0.00000000E+00 9.22035615E-04 2.31362198E-04-1.21534705E-04-4.48442555E-06
 5 12 0.00000000E+00 1.58904442E-04-1.58904442E-04-1.03665448E-05 1.03665448E-05
 6  1 7.86578542E-03-1.95040684E-03-6.65491102E-05-5.17421556E-03-0.00000000E+00
 6  2 7.86578542E-03-1.95040684E-03 6.65491102E-05 5.17421556E-03-0.00000000E+00
 6  3-3.49139026E-01-2.10672936E-02 3.99119718E-03-1.01441782E-03-0.00000000E+00
 6  4-3.49139026E-01-2.10672936E-02-3.99119718E-03 1.01441782E-03-0.00000000E+00
 6  5 6.06718362E-01 2.99788261E-02 2.75302754E-03 3.70290969E-05-0.00000000E+00
 6  6 6.06718362E-01 2.99788261E-02-2.75302754E-03-3.70290969E-05-0.00000000E+00
 6  7 3.24201755E-03 3.24201755E-03-5.60061737E-03-5.60061737E-03 2.93370667E-03
 6  8 1.21515543E-04-6.45203713E-05-1.12900367E-04-0.00000000E+00 2.93370667E-03
 6  9 1.21515543E-04 6.45203713E-05 1.12900367E-04-0.00000000E+00-5.34582701E-05
 6 10-5.34582701E-05-4.63802270E-04-1.09495495E-04-4.30115503E-05 1.91675714E-05
 6 11-0.00000000E+00-4.63802270E-04-1.09495495E-04 4.30115503E-05-1.91675714E-05
 6 12-0.00000000E+00 1.60598068E-04 1.60598068E-04-5.64899546E-06-5.64899546E-06
 7  1 8.30745098E-03-2.51070968E-03 1.80773176E-03 4.70062605E-03 0.00000000E+00
 7  2-8.30745098E-03 2.51070968E-03 1.80773176E-03 4.70062605E-03 0.00000000E+00
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22  8 4.18649206E-02-1.26769313E-01-4.02638489E-02 0.00000000E+00 1.51992473E-02
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25  5-2.02761367E-02 6.42792347E-02 2.24337939E-01 1.88517895E-01 0.00000000E+00
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25  8-4.33840720E-03 6.42137381E-02-1.75783972E-02 0.00000000E+00-1.83291626E-03
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26  4-1.74247229E-02 6.30558369E-02-2.24953068E-01-1.01971498E-01-0.00000000E+00
26  5-6.62984579E-03 1.85696035E-02 1.94620259E-01-7.09243816E-02-0.00000000E+00
26  6 6.62984579E-03-1.85696035E-02 1.94620259E-01-7.09243816E-02-0.00000000E+00
26  7-6.49666108E-03 6.49666108E-03-4.68572297E-02 4.68572297E-02-1.19859595E-03
26  8-1.19729029E-02-1.86570007E-01-2.00845210E-01-0.00000000E+00 1.19859595E-03
26  9 1.19729029E-02-1.86570007E-01-2.00845210E-01-0.00000000E+00-1.45716727E-01
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26 12-0.00000000E+00-5.10037574E-02 5.10037574E-02-1.57341348E-01 1.57341348E-01
27  1-2.51850084E-02 9.06525908E-02-1.61954042E-03 8.68902065E-02-0.00000000E+00
27  2-2.51850084E-02 9.06525908E-02 1.61954042E-03-8.68902065E-02-0.00000000E+00
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27  4-5.34612156E-03 2.70659340E-02-1.35465976E-01 1.27036516E-01-0.00000000E+00
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27  7 1.55703309E-01 1.55703309E-01-5.61409459E-03-5.61409459E-03 1.70089728E-02
27  8-7.17145071E-02-8.84795830E-02-2.08052603E-01-0.00000000E+00 1.70089728E-02
27  9-7.17145071E-02 8.84795830E-02 2.08052603E-01-0.00000000E+00-2.00132494E-01
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27 12-0.00000000E+00-2.68130621E-01-2.68130621E-01 1.43346959E-01 1.43346959E-01
28  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.37551534E-01
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28  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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28  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.74001045E-01 0.00000000E+00
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29  3 7.12131179E-03-2.20874859E-02 4.19472585E-02-6.63983651E-02 0.00000000E+00
29  4-7.12131179E-03 2.20874859E-02 4.19472585E-02-6.63983651E-02 0.00000000E+00
29  5-1.37335612E-02 4.71932079E-02-1.01167478E-02 1.42599951E-01 0.00000000E+00
29  6 1.37335612E-02-4.71932079E-02-1.01167478E-02 1.42599951E-01 0.00000000E+00
29  7 4.78618481E-02-4.78618481E-02-5.21745108E-02 5.21745108E-02 2.55202648E-03
29  8-5.98580720E-03-1.69565894E-01 2.17226941E-01 0.00000000E+00-2.55202648E-03
29  9 5.98580720E-03-1.69565894E-01 2.17226941E-01 0.00000000E+00 2.58950310E-01
29 10-2.58950310E-01 3.44174514E-03-1.42253861E-02 1.37211439E-01-1.99169734E-01
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30  1 3.62358006E-03-2.36191873E-02-2.70136312E-01-1.25577261E-01 0.00000000E+00
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30  8-8.28090075E-02-2.49384323E-01 4.76153047E-02 0.00000000E+00 1.99135593E-02
30  9-8.28090075E-02 2.49384323E-01-4.76153047E-02 0.00000000E+00 7.07710180E-02
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31  2 7.07245324E-03-3.41038792E-02 8.96835227E-02-2.98677319E-01-0.00000000E+00
31  3 1.19883528E-02-3.55038487E-02 4.41790888E-02-2.25216759E-01-0.00000000E+00
31  4 1.19883528E-02-3.55038487E-02-4.41790888E-02 2.25216759E-01-0.00000000E+00
31  5-8.00499172E-03 2.31321052E-02-9.32581535E-02 2.81390242E-01-0.00000000E+00
31  6-8.00499172E-03 2.31321052E-02 9.32581535E-02-2.81390242E-01-0.00000000E+00
31  7 2.59203093E-01 2.59203093E-01-1.56156161E-01-1.56156161E-01 1.07491960E-02
31  8-3.69502760E-02-1.07819175E-01 1.35286119E-01-0.00000000E+00 1.07491960E-02
31  9-3.69502760E-02 1.07819175E-01-1.35286119E-01-0.00000000E+00 1.80724732E-01
31 10 1.80724732E-01 4.78630231E-03-1.86668223E-02 3.49538350E-02-1.08616802E-01
31 11-0.00000000E+00 4.78630231E-03-1.86668223E-02-3.49538350E-02 1.08616802E-01
31 12-0.00000000E+00 1.13790704E-01 1.13790704E-01-8.70576340E-02-8.70576340E-02
32  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.48885106E-01
32  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.48885106E-01
32  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.30804643E-01
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32  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.76589659E-01 0.00000000E+00
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32 12-2.71482878E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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33  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.79078053E-01
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33 11 4.17926528E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33 12 4.17926528E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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34  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.46083770E-03
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34 12-7.26395534E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87617956E-01
35  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.87617956E-01
35  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.17418283E-01
35  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.17418283E-01
35  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.28409158E-01
35  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.28409158E-01
35  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.23587860E-01 0.00000000E+00
35  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.23587860E-01 0.00000000E+00
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35 11 3.97336866E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 12-3.97336866E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 $END   
 $GRAD  
E=     -382.0506677305  GMAX=   0.0001071  GRMS=   0.0000296
C            6.    4.1983386776E-05   -4.1426230979E-05   -4.1816353723E-37
C            6.   -4.1983386776E-05    4.1426230979E-05    4.1816353723E-37
C            6.   -4.2619158789E-05    7.4288674958E-05    2.0527200206E-36
C            6.    4.2619158789E-05   -7.4288674958E-05   -2.0527200206E-36
C            6.    3.3027665934E-05   -1.0708485797E-04    2.4664589125E-36
C            6.   -3.3027665934E-05    1.0708485797E-04   -2.4664589125E-36
H            1.   -1.8084342740E-05   -1.1391001379E-05    3.6643969330E-36
H            1.    1.8084342740E-05    1.1391001379E-05   -3.6643969330E-36
H            1.    1.0150399514E-05    2.5446692993E-05    4.3993820846E-36
H            1.   -1.0150399514E-05   -2.5446692993E-05   -4.3993820846E-36
C            6.   -3.2662576407E-05   -1.6045225250E-05    7.4954375504E-37
C            6.    3.2662576407E-05    1.6045225250E-05   -7.4954375504E-37
H            1.    7.7854816732E-06    7.4735089236E-06   -1.0198109318E-36
H            1.   -7.7854816732E-06   -7.4735089236E-06    1.0198109318E-36
C            6.   -7.7032477281E-06   -6.8198385386E-06    2.9389371787E-36
C            6.    7.7032477281E-06    6.8198385386E-06   -2.9389371787E-36
H            1.    1.0733819400E-05    1.0832084478E-05    4.7652232245E-36
H            1.   -1.0733819400E-05   -1.0832084478E-05   -4.7652232245E-36
H            1.    1.4913753511E-06    3.5189212591E-06    2.9881904400E-36
H            1.   -1.4913753511E-06   -3.5189212591E-06   -2.9881904400E-36
 $END
-------------------- DATA FROM NSERCH=   6 --------------------
 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.4168673288   0.2341505881   0.0000000000
 C           6.0  -0.4900322136   1.3135419790   0.0000000000
 C           6.0   0.8940976886   1.0875715773  -0.0000000000
 H           1.0  -0.8722230618   2.3437685965   0.0000000000
 H           1.0   1.5794302948   1.9451120758  -0.0000000000
 C           6.0   2.8846551287  -0.5337120167  -0.0000000000
 H           1.0   3.1289437133  -1.6068040753  -0.0000000000
 C           6.0   3.8864709090   0.3629441311   0.0000000000
 H           1.0   3.7115440388   1.4452033200   0.0000000000
 H           1.0   4.9353327682   0.0437267380   0.0000000000
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:09:22 2017
divinylbenzene                                                                  
E(R-B3LYP)=     -382.0506677654, E(NUC)=  445.7805443109,    8 ITERS
 $VEC   
 1  1 6.99286903E-01 3.15647559E-02-9.16582929E-04 2.75688856E-05 0.00000000E+00
 1  2-6.99286903E-01-3.15647559E-02-9.16582929E-04 2.75688856E-05 0.00000000E+00
 1  3-1.85917916E-02-7.72456919E-03-2.63201213E-03-3.52746431E-03 0.00000000E+00
 1  4 1.85917916E-02 7.72456919E-03-2.63201213E-03-3.52746431E-03 0.00000000E+00
 1  5 1.92324065E-02 7.71428097E-03-1.33741524E-03 4.17204111E-03 0.00000000E+00
 1  6-1.92324065E-02-7.71428097E-03-1.33741524E-03 4.17204111E-03 0.00000000E+00
 1  7 3.33017916E-04-3.33017916E-04-3.32764618E-04 3.32764618E-04 2.75353622E-02
 1  8 6.72580253E-03 3.96955846E-03-9.11339447E-04 0.00000000E+00-2.75353622E-02
 1  9-6.72580253E-03 3.96955846E-03-9.11339447E-04 0.00000000E+00-3.26722628E-04
 1 10 3.26722628E-04-1.84601473E-04-4.75067978E-04-2.82995672E-04 4.96878634E-06
 1 11 0.00000000E+00 1.84601473E-04 4.75067978E-04-2.82995672E-04 4.96878634E-06
 1 12 0.00000000E+00 1.48591849E-04-1.48591849E-04 2.85819922E-05-2.85819922E-05
 2  1 6.99285006E-01 3.13581191E-02-6.47185620E-04-2.66112158E-05-0.00000000E+00
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 2  7 2.20037148E-04 2.20037148E-04 2.23335198E-04 2.23335198E-04-2.78998113E-02
 2  8-6.79349659E-03-4.00703488E-03 9.19073999E-04-0.00000000E+00-2.78998113E-02
 2  9-6.79349659E-03 4.00703488E-03-9.19073999E-04-0.00000000E+00 3.38016940E-04
 2 10 3.38016940E-04 1.98455324E-04 4.78298757E-04 2.89635146E-04-4.37776507E-06
 2 11-0.00000000E+00 1.98455324E-04 4.78298757E-04-2.89635146E-04 4.37776507E-06
 2 12-0.00000000E+00-1.40832390E-04-1.40832390E-04-2.76821855E-05-2.76821855E-05
 3  1-2.81434178E-02 4.11888639E-03 4.14623275E-03-6.76627425E-04-0.00000000E+00
 3  2 2.81434178E-02-4.11888639E-03 4.14623275E-03-6.76627425E-04-0.00000000E+00
 3  3 8.60146084E-03 5.27390279E-04-4.61554841E-06 1.28562857E-04-0.00000000E+00
 3  4-8.60146084E-03-5.27390279E-04-4.61554841E-06 1.28562857E-04-0.00000000E+00
 3  5-7.66657235E-03-4.40143956E-04-7.54679606E-05-1.34443297E-04-0.00000000E+00
 3  6 7.66657235E-03 4.40143956E-04-7.54679606E-05-1.34443297E-04-0.00000000E+00
 3  7-7.58535296E-05 7.58535296E-05-6.02697677E-05 6.02697677E-05 6.99822181E-01
 3  8 3.07807113E-02-1.07599786E-03-7.36351258E-04-0.00000000E+00-6.99822181E-01
 3  9-3.07807113E-02-1.07599786E-03-7.36351258E-04-0.00000000E+00-6.42314528E-03
 3 10 6.42314528E-03-8.16720916E-03-7.61311835E-03-3.44575643E-03-3.03728136E-03
 3 11-0.00000000E+00 8.16720916E-03 7.61311835E-03-3.44575643E-03-3.03728136E-03
 3 12-0.00000000E+00 1.86192454E-04-1.86192454E-04 2.16012494E-04-2.16012494E-04
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 4  2 2.83494328E-02-4.06410057E-03 4.11897767E-03-6.69496530E-04-0.00000000E+00
 4  3-1.14055139E-02-5.49410282E-04-6.16789803E-05-1.89964287E-04-0.00000000E+00
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 4  5-1.03113442E-02-4.26966425E-04-1.43652875E-05-2.10747068E-04-0.00000000E+00
 4  6-1.03113442E-02-4.26966425E-04 1.43652875E-05 2.10747068E-04-0.00000000E+00
 4  7 8.05606966E-05 8.05606966E-05-6.12452564E-05-6.12452564E-05 6.99740954E-01
 4  8 3.07621868E-02-1.08632420E-03-7.33957689E-04-0.00000000E+00 6.99740954E-01
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 4 10-6.42091463E-03-8.16071319E-03-7.61150127E-03-3.44391740E-03-3.03759554E-03
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 4 12-0.00000000E+00 1.86538942E-04 1.86538942E-04 2.16239142E-04 2.16239142E-04
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 5  3-3.21025091E-01-2.01255965E-02 4.17855217E-03-1.07074867E-03 0.00000000E+00
 5  4 3.21025091E-01 2.01255965E-02 4.17855217E-03-1.07074867E-03 0.00000000E+00
 5  5 6.21490910E-01 3.05762119E-02 2.77990558E-03 2.62424216E-04 0.00000000E+00
 5  6-6.21490910E-01-3.05762119E-02 2.77990558E-03 2.62424216E-04 0.00000000E+00
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 5  9-5.47602106E-04-4.26983237E-05-5.20276482E-05 0.00000000E+00-1.38833285E-04
 5 10 1.38833285E-04-9.22485651E-04-2.32282915E-04-1.21992911E-04-4.88942970E-06
 5 11 0.00000000E+00 9.22485651E-04 2.32282915E-04-1.21992911E-04-4.88942970E-06
 5 12 0.00000000E+00 1.58775005E-04-1.58775005E-04-1.03452361E-05 1.03452361E-05
 6  1 7.81523144E-03-1.93843327E-03-7.16170872E-05-5.17614014E-03-0.00000000E+00
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 6  4-3.50174829E-01-2.11066817E-02-3.98756013E-03 1.01583099E-03-0.00000000E+00
 6  5 6.06120819E-01 2.99617689E-02 2.75854656E-03 3.53033187E-05-0.00000000E+00
 6  6 6.06120819E-01 2.99617689E-02-2.75854656E-03-3.53033187E-05-0.00000000E+00
 6  7 3.25144258E-03 3.25144258E-03-5.59489610E-03-5.59489610E-03 2.92011916E-03
 6  8 1.20847508E-04-6.42861015E-05-1.12759574E-04-0.00000000E+00 2.92011916E-03
 6  9 1.20847508E-04 6.42861015E-05 1.12759574E-04-0.00000000E+00-5.32369627E-05
 6 10-5.32369627E-05-4.62078263E-04-1.09094273E-04-4.27895344E-05 1.92108874E-05
 6 11-0.00000000E+00-4.62078263E-04-1.09094273E-04 4.27895344E-05-1.92108874E-05
 6 12-0.00000000E+00 1.60437702E-04 1.60437702E-04-5.63942751E-06-5.63942751E-06
 7  1 8.26769138E-03-2.49611365E-03 1.80236284E-03 4.70494716E-03 0.00000000E+00
 7  2-8.26769138E-03 2.49611365E-03 1.80236284E-03 4.70494716E-03 0.00000000E+00
 7  3 6.22211157E-01 2.44649610E-02 1.52438366E-03 4.29796600E-04 0.00000000E+00
 7  4-6.22211157E-01-2.44649610E-02 1.52438366E-03 4.29796600E-04 0.00000000E+00
 7  5 3.22403334E-01 8.34788487E-03-3.53429981E-03 9.05089823E-04 0.00000000E+00
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 7  7-5.52593259E-03 5.52593259E-03-2.74865539E-03 2.74865539E-03-3.82532492E-03
 7  8-2.19030209E-04 2.75524618E-05-2.30822487E-06 0.00000000E+00 3.82532492E-03
 7  9 2.19030209E-04 2.75524618E-05-2.30822487E-06 0.00000000E+00 6.69094440E-05
 7 10-6.69094440E-05-5.63603428E-05 5.58899190E-05 2.58472374E-05 4.62814391E-05
 7 11 0.00000000E+00 5.63603428E-05-5.58899190E-05 2.58472374E-05 4.62814391E-05
 7 12 0.00000000E+00 5.92244350E-05-5.92244350E-05-8.24922878E-06 8.24922878E-06
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 8  2 2.82345439E-02-7.27100763E-03-3.14673648E-03-8.42273300E-04 0.00000000E+00
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 8  4 6.06282603E-01 2.33460464E-02-1.76661969E-03-9.12493344E-06 0.00000000E+00
 8  5 3.50459076E-01 9.72663882E-03-3.46386021E-03 6.61427516E-04 0.00000000E+00
 8  6 3.50459076E-01 9.72663882E-03 3.46386021E-03-6.61427516E-04 0.00000000E+00
 8  7-5.54030104E-03-5.54030104E-03-3.18700211E-03-3.18700211E-03 1.40023985E-02
 8  8 6.10896371E-04-1.71847108E-04-3.17755819E-06 0.00000000E+00 1.40023985E-02
 8  9 6.10896371E-04 1.71847108E-04 3.17755819E-06 0.00000000E+00-2.18244011E-04
 8 10-2.18244011E-04-1.06921922E-03-2.78232822E-04-1.63956295E-04-4.43791333E-05
 8 11 0.00000000E+00-1.06921922E-03-2.78232822E-04 1.63956295E-04 4.43791333E-05
 8 12 0.00000000E+00 6.76307951E-05 6.76307951E-05-1.05869943E-05-1.05869943E-05
 9  1-1.77638664E-04-1.57785757E-04-4.89287918E-05-2.25943448E-05 0.00000000E+00
 9  2 1.77638664E-04 1.57785757E-04-4.89287918E-05-2.25943448E-05 0.00000000E+00
 9  3-2.86591554E-04 2.30040352E-06 8.02574534E-05 6.26149266E-06 0.00000000E+00
 9  4 2.86591554E-04-2.30040352E-06 8.02574534E-05 6.26149266E-06 0.00000000E+00
 9  5 7.81736161E-04-1.47061844E-05 1.03833411E-04-6.40091357E-06 0.00000000E+00
 9  6-7.81736161E-04 1.47061844E-05 1.03833411E-04-6.40091357E-06 0.00000000E+00
 9  7 1.18963620E-05-1.18963620E-05 1.00073230E-04-1.00073230E-04 9.05662402E-03
 9  8-6.88660526E-03 3.38297010E-03 3.07444499E-03 0.00000000E+00-9.05662402E-03
 9  9 6.88660526E-03 3.38297010E-03 3.07444499E-03 0.00000000E+00 4.42250565E-05
 9 10-4.42250565E-05 7.00477386E-01 3.08593399E-02 9.23104624E-04 8.90126229E-04
 9 11 0.00000000E+00-7.00477386E-01-3.08593399E-02 9.23104624E-04 8.90126229E-04
 9 12 0.00000000E+00-6.35450719E-03 6.35450719E-03-6.37458990E-03 6.37458990E-03
10  1 1.78784899E-04 1.56285986E-04 4.77407556E-05 2.42585184E-05 0.00000000E+00
10  2 1.78784899E-04 1.56285986E-04-4.77407556E-05-2.42585184E-05 0.00000000E+00
10  3 5.84345459E-04-5.95692910E-05-2.74873033E-05-1.65766691E-05 0.00000000E+00
10  4 5.84345459E-04-5.95692910E-05 2.74873033E-05 1.65766691E-05 0.00000000E+00
10  5 8.43642350E-04-3.55716043E-05 8.72833650E-05-2.74794905E-06 0.00000000E+00
10  6 8.43642350E-04-3.55716043E-05-8.72833650E-05 2.74794905E-06 0.00000000E+00
10  7-1.69185499E-05-1.69185499E-05 1.00218612E-04 1.00218612E-04 9.06067091E-03
10  8-6.88636450E-03 3.38265921E-03 3.07412890E-03 0.00000000E+00 9.06067091E-03
10  9-6.88636450E-03-3.38265921E-03-3.07412890E-03 0.00000000E+00 4.38997929E-05
10 10 4.38997929E-05 7.00477122E-01 3.08590770E-02 9.22870888E-04 8.90066524E-04
10 11 0.00000000E+00 7.00477122E-01 3.08590770E-02-9.22870888E-04-8.90066524E-04
10 12 0.00000000E+00-6.35461798E-03-6.35461798E-03-6.37461182E-03-6.37461182E-03
11  1-1.07822708E-01 2.74663441E-01-4.09436296E-02 5.52552754E-03 0.00000000E+00
11  2-1.07822708E-01 2.74663441E-01 4.09436296E-02-5.52552754E-03 0.00000000E+00
11  3-9.78912246E-02 2.47088860E-01-1.45259936E-02 5.31109988E-02 0.00000000E+00
11  4-9.78912246E-02 2.47088860E-01 1.45259936E-02-5.31109988E-02 0.00000000E+00
11  5-9.76090894E-02 2.46788641E-01 3.14910985E-02 4.58890798E-02 0.00000000E+00
11  6-9.76090894E-02 2.46788641E-01-3.14910985E-02-4.58890798E-02 0.00000000E+00
11  7 4.50069524E-02 4.50069524E-02 4.51052176E-02 4.51052176E-02-4.96748501E-02
11  8 1.27752845E-01 2.84699504E-02-1.27781831E-02 0.00000000E+00-4.96748501E-02
11  9 1.27752845E-01-2.84699504E-02 1.27781831E-02 0.00000000E+00 2.56941242E-02
11 10 2.56941242E-02-2.45988558E-02 6.25348915E-02 2.03020438E-02 1.23774384E-02
11 11 0.00000000E+00-2.45988558E-02 6.25348915E-02-2.03020438E-02-1.23774384E-02
11 12 0.00000000E+00 1.40440992E-02 1.40440992E-02 1.05741652E-02 1.05741652E-02
12  1 1.03603735E-01-2.73942494E-01-3.27552503E-02 4.53222626E-03 0.00000000E+00
12  2-1.03603735E-01 2.73942494E-01-3.27552503E-02 4.53222626E-03 0.00000000E+00
12  3 3.90244524E-02-1.02126440E-01-5.91169263E-02-2.73265517E-02 0.00000000E+00
12  4-3.90244524E-02 1.02126440E-01-5.91169263E-02-2.73265517E-02 0.00000000E+00
12  5-4.28114539E-02 1.12572701E-01-4.64959827E-02 4.46723699E-02 0.00000000E+00
12  6 4.28114539E-02-1.12572701E-01-4.64959827E-02 4.46723699E-02 0.00000000E+00
12  7-2.69283897E-02 2.69283897E-02 3.04886025E-02-3.04886025E-02-1.13846181E-01
12  8 2.97324778E-01 8.55691394E-03-3.39207359E-02 0.00000000E+00 1.13846181E-01
12  9-2.97324778E-01 8.55691394E-03-3.39207359E-02 0.00000000E+00 6.72298083E-02
12 10-6.72298083E-02-8.06726767E-02 2.09237841E-01 4.98377852E-02 3.72617319E-02
12 11 0.00000000E+00 8.06726767E-02-2.09237841E-01 4.98377852E-02 3.72617319E-02
12 12 0.00000000E+00 4.84528111E-02-4.84528111E-02 4.37409620E-02-4.37409620E-02
13  1-4.65899232E-03 1.51576105E-02 9.61059563E-02-1.07006348E-02 0.00000000E+00
13  2-4.65899232E-03 1.51576105E-02-9.61059563E-02 1.07006348E-02 0.00000000E+00
13  3 4.61613733E-02-1.21057803E-01 3.71586671E-02-1.59764751E-02 0.00000000E+00
13  4 4.61613733E-02-1.21057803E-01-3.71586671E-02 1.59764751E-02 0.00000000E+00
13  5 4.18103359E-02-1.09134032E-01-4.71494449E-02-2.08473061E-03 0.00000000E+00
13  6 4.18103359E-02-1.09134032E-01 4.71494449E-02 2.08473061E-03 0.00000000E+00
13  7-2.32041266E-02-2.32041266E-02-1.68878862E-02-1.68878862E-02-1.19302752E-01
13  8 3.15028212E-01-5.73789448E-02-4.50508107E-02 0.00000000E+00-1.19302752E-01
13  9 3.15028212E-01 5.73789448E-02 4.50508107E-02 0.00000000E+00 7.66544989E-02
13 10 7.66544989E-02-1.17441541E-01 3.09776624E-01 5.27322300E-02 4.90396579E-02
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28  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.97925273E-01
28  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.97287232E-01
28  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.97287232E-01
28  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.73993775E-01 0.00000000E+00
28  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.73993775E-01 0.00000000E+00
28 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 11 9.24434509E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 12 9.24434509E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
29  1-1.06691454E-02 4.63383994E-02 2.42498663E-01-9.14646541E-02 0.00000000E+00
29  2 1.06691454E-02-4.63383994E-02 2.42498663E-01-9.14646541E-02 0.00000000E+00
29  3 7.12063003E-03-2.20887260E-02 4.18387135E-02-6.63799352E-02 0.00000000E+00
29  4-7.12063003E-03 2.20887260E-02 4.18387135E-02-6.63799352E-02 0.00000000E+00
29  5-1.37423281E-02 4.72210546E-02-1.00037734E-02 1.42559971E-01 0.00000000E+00
29  6 1.37423281E-02-4.72210546E-02-1.00037734E-02 1.42559971E-01 0.00000000E+00
29  7 4.78129875E-02-4.78129875E-02-5.21907366E-02 5.21907366E-02 2.55400590E-03
29  8-5.99639016E-03-1.69584892E-01 2.17166852E-01 0.00000000E+00-2.55400590E-03
29  9 5.99639016E-03-1.69584892E-01 2.17166852E-01 0.00000000E+00 2.58903067E-01
29 10-2.58903067E-01 3.43587788E-03-1.42055851E-02 1.37283247E-01-1.99198347E-01
29 11 0.00000000E+00-3.43587788E-03 1.42055851E-02 1.37283247E-01-1.99198347E-01
29 12 0.00000000E+00 2.30619209E-01-2.30619209E-01-2.12959345E-01 2.12959345E-01
30  1 3.61608139E-03-2.36001562E-02-2.70234105E-01-1.25214400E-01 0.00000000E+00
30  2 3.61608139E-03-2.36001562E-02 2.70234105E-01 1.25214400E-01 0.00000000E+00
30  3-2.25977564E-03 7.31654145E-03 2.78534560E-01 1.29093106E-01 0.00000000E+00
30  4-2.25977564E-03 7.31654145E-03-2.78534560E-01-1.29093106E-01 0.00000000E+00
30  5 8.57296430E-03-2.36258513E-02-2.35575632E-01-7.63734968E-02 0.00000000E+00
30  6 8.57296430E-03-2.36258513E-02 2.35575632E-01 7.63734968E-02 0.00000000E+00
30  7-1.61323678E-02-1.61323678E-02 2.37581806E-01 2.37581806E-01 1.99401721E-02
30  8-8.29052965E-02-2.49508642E-01 4.77620643E-02 0.00000000E+00 1.99401721E-02
30  9-8.29052965E-02 2.49508642E-01-4.77620643E-02 0.00000000E+00 7.09631328E-02
30 10 7.09631328E-02-8.32784454E-03 2.13795261E-02 1.46066899E-01 2.30633032E-02
30 11 0.00000000E+00-8.32784454E-03 2.13795261E-02-1.46066899E-01-2.30633032E-02
30 12 0.00000000E+00 5.61763064E-02 5.61763064E-02-1.38058046E-01-1.38058046E-01
31  1 7.08601917E-03-3.41459380E-02-8.93672589E-02 2.98783237E-01-0.00000000E+00
31  2 7.08601917E-03-3.41459380E-02 8.93672589E-02-2.98783237E-01-0.00000000E+00
31  3 1.19871307E-02-3.55001527E-02 4.37761716E-02-2.25328521E-01-0.00000000E+00
31  4 1.19871307E-02-3.55001527E-02-4.37761716E-02 2.25328521E-01-0.00000000E+00
31  5-8.02346674E-03 2.31859455E-02-9.28598313E-02 2.81456056E-01-0.00000000E+00
31  6-8.02346674E-03 2.31859455E-02 9.28598313E-02-2.81456056E-01-0.00000000E+00
31  7 2.59152433E-01 2.59152433E-01-1.56442198E-01-1.56442198E-01 1.07150216E-02
31  8-3.68075853E-02-1.07491438E-01 1.35286012E-01-0.00000000E+00 1.07150216E-02
31  9-3.68075853E-02 1.07491438E-01-1.35286012E-01-0.00000000E+00 1.80700652E-01
31 10 1.80700652E-01 4.80048759E-03-1.87049986E-02 3.48206112E-02-1.08756701E-01
31 11-0.00000000E+00 4.80048759E-03-1.87049986E-02-3.48206112E-02 1.08756701E-01
31 12-0.00000000E+00 1.13827700E-01 1.13827700E-01-8.69687321E-02-8.69687321E-02
32  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.48908442E-01
32  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.48908442E-01
32  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.30821248E-01
32  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.30821248E-01
32  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.32790551E-01
32  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.32790551E-01
32  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.76574153E-01 0.00000000E+00
32  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.76574153E-01 0.00000000E+00
32 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32 11 2.71456226E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
32 12-2.71456226E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
33  1-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.79550044E-02
33  2-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.79550044E-02
33  3-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.79069002E-01
33  4-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.79069002E-01
33  5-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.76738093E-01
33  6-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.76738093E-01
33  7-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
33  8-0.00000000E+00-0.00000000E+00-0.00000000E+00 4.13818292E-01-0.00000000E+00
33  9-0.00000000E+00-0.00000000E+00-0.00000000E+00 4.13818292E-01-0.00000000E+00
33 10-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
33 11 4.17930285E-01-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
33 12 4.17930285E-01-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00
34  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.46102486E-03
34  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.46102486E-03
34  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.62923277E-01
34  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.62923277E-01
34  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.58382957E-01
34  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.58382957E-01
34  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34  8 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.26279659E-03 0.00000000E+00
34  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.26279659E-03 0.00000000E+00
34 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34 11 7.26702179E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
34 12-7.26702179E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87588474E-01
35  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.87588474E-01
35  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.17406507E-01
35  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.17406507E-01
35  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.28409772E-01
35  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.28409772E-01
35  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.23620302E-01 0.00000000E+00
35  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.23620302E-01 0.00000000E+00
35 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 11 3.97351785E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 12-3.97351785E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 $END   
 $GRAD  
E=     -382.0506677654  GMAX=   0.0000391  GRMS=   0.0000132
C            6.   -6.2891607219E-06    1.5175297113E-05   -1.2522659990E-37
C            6.    6.2891607219E-06   -1.5175297113E-05    1.2522659990E-37
C            6.   -9.8810095435E-06   -3.9065100572E-05   -2.7655534712E-36
C            6.    9.8810095435E-06    3.9065100572E-05    2.7655534712E-36
C            6.    8.2760460628E-06    3.4006520312E-05   -2.6493381881E-36
C            6.   -8.2760460628E-06   -3.4006520312E-05    2.6493381881E-36
H            1.    2.3972814949E-06    5.2352448017E-06   -4.9352039476E-36
H            1.   -2.3972814949E-06   -5.2352448017E-06    4.9352039476E-36
H            1.    8.2981730032E-06   -1.9285853343E-05   -4.7328808348E-36
H            1.   -8.2981730032E-06    1.9285853343E-05    4.7328808348E-36
C            6.    1.7239240372E-06    2.7033155608E-05    3.8083507252E-37
C            6.   -1.7239240372E-06   -2.7033155608E-05   -3.8083507252E-37
H            1.   -2.5198759094E-06   -9.2342021374E-06    2.6833038230E-36
H            1.    2.5198759094E-06    9.2342021374E-06   -2.6833038230E-36
C            6.   -1.4738673836E-05    1.4325391944E-05   -1.8766414131E-36
C            6.    1.4738673836E-05   -1.4325391944E-05    1.8766414131E-36
H            1.   -6.0120117156E-06   -7.3972303136E-06   -4.2185429697E-36
H            1.    6.0120117156E-06    7.3972303136E-06    4.2185429697E-36
H            1.    1.0696362508E-05   -1.3061078383E-05   -1.4617411849E-36
H            1.   -1.0696362508E-05    1.3061078383E-05    1.4617411849E-36
 $END
----- RESULTS FROM SUCCESSFUL RHF      GEOMETRY SEARCH -----
----- COORDS, ORBS, GRADIENT, AND APPROX. HESSIAN -----
 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 C           6.0  -1.4168673288   0.2341505881   0.0000000000
 C           6.0  -0.4900322136   1.3135419790   0.0000000000
 C           6.0   0.8940976886   1.0875715773  -0.0000000000
 H           1.0  -0.8722230618   2.3437685965   0.0000000000
 H           1.0   1.5794302948   1.9451120758  -0.0000000000
 C           6.0   2.8846551287  -0.5337120167  -0.0000000000
 H           1.0   3.1289437133  -1.6068040753  -0.0000000000
 C           6.0   3.8864709090   0.3629441311   0.0000000000
 H           1.0   3.7115440388   1.4452033200   0.0000000000
 H           1.0   4.9353327682   0.0437267380   0.0000000000
--- OPTIMIZED RHF      MO-S --- GENERATED AT Mon Aug 14 12:09:26 2017
E=     -382.0506677654, E(NUC)=  445.7805443109
 $VEC   
 1  1 6.99286903E-01 3.15647559E-02-9.16582929E-04 2.75688856E-05 0.00000000E+00
 1  2-6.99286903E-01-3.15647559E-02-9.16582929E-04 2.75688856E-05 0.00000000E+00
 1  3-1.85917916E-02-7.72456919E-03-2.63201213E-03-3.52746431E-03 0.00000000E+00
 1  4 1.85917916E-02 7.72456919E-03-2.63201213E-03-3.52746431E-03 0.00000000E+00
 1  5 1.92324065E-02 7.71428097E-03-1.33741524E-03 4.17204111E-03 0.00000000E+00
 1  6-1.92324065E-02-7.71428097E-03-1.33741524E-03 4.17204111E-03 0.00000000E+00
 1  7 3.33017916E-04-3.33017916E-04-3.32764618E-04 3.32764618E-04 2.75353622E-02
 1  8 6.72580253E-03 3.96955846E-03-9.11339447E-04 0.00000000E+00-2.75353622E-02
 1  9-6.72580253E-03 3.96955846E-03-9.11339447E-04 0.00000000E+00-3.26722628E-04
 1 10 3.26722628E-04-1.84601473E-04-4.75067978E-04-2.82995672E-04 4.96878634E-06
 1 11 0.00000000E+00 1.84601473E-04 4.75067978E-04-2.82995672E-04 4.96878634E-06
 1 12 0.00000000E+00 1.48591849E-04-1.48591849E-04 2.85819922E-05-2.85819922E-05
 2  1-6.99285006E-01-3.13581191E-02 6.47185620E-04 2.66112158E-05 0.00000000E+00
 2  2-6.99285006E-01-3.13581191E-02-6.47185620E-04-2.66112158E-05 0.00000000E+00
 2  3 1.90645862E-02 6.91195109E-03 3.00222517E-03 3.31899604E-03 0.00000000E+00
 2  4 1.90645862E-02 6.91195109E-03-3.00222517E-03-3.31899604E-03 0.00000000E+00
 2  5 1.94749306E-02 6.87988263E-03-1.76556736E-03 4.06065648E-03 0.00000000E+00
 2  6 1.94749306E-02 6.87988263E-03 1.76556736E-03-4.06065648E-03 0.00000000E+00
 2  7-2.20037148E-04-2.20037148E-04-2.23335198E-04-2.23335198E-04 2.78998113E-02
 2  8 6.79349659E-03 4.00703488E-03-9.19073999E-04 0.00000000E+00 2.78998113E-02
 2  9 6.79349659E-03-4.00703488E-03 9.19073999E-04 0.00000000E+00-3.38016940E-04
 2 10-3.38016940E-04-1.98455324E-04-4.78298757E-04-2.89635146E-04 4.37776507E-06
 2 11 0.00000000E+00-1.98455324E-04-4.78298757E-04 2.89635146E-04-4.37776507E-06
 2 12 0.00000000E+00 1.40832390E-04 1.40832390E-04 2.76821855E-05 2.76821855E-05
 3  1 2.81434178E-02-4.11888639E-03-4.14623275E-03 6.76627425E-04 0.00000000E+00
 3  2-2.81434178E-02 4.11888639E-03-4.14623275E-03 6.76627425E-04 0.00000000E+00
 3  3-8.60146084E-03-5.27390279E-04 4.61554841E-06-1.28562857E-04 0.00000000E+00
 3  4 8.60146084E-03 5.27390279E-04 4.61554841E-06-1.28562857E-04 0.00000000E+00
 3  5 7.66657235E-03 4.40143956E-04 7.54679606E-05 1.34443297E-04 0.00000000E+00
 3  6-7.66657235E-03-4.40143956E-04 7.54679606E-05 1.34443297E-04 0.00000000E+00
 3  7 7.58535296E-05-7.58535296E-05 6.02697677E-05-6.02697677E-05-6.99822181E-01
 3  8-3.07807113E-02 1.07599786E-03 7.36351258E-04 0.00000000E+00 6.99822181E-01
 3  9 3.07807113E-02 1.07599786E-03 7.36351258E-04 0.00000000E+00 6.42314528E-03
 3 10-6.42314528E-03 8.16720916E-03 7.61311835E-03 3.44575643E-03 3.03728136E-03
 3 11 0.00000000E+00-8.16720916E-03-7.61311835E-03 3.44575643E-03 3.03728136E-03
 3 12 0.00000000E+00-1.86192454E-04 1.86192454E-04-2.16012494E-04 2.16012494E-04
 4  1-2.83494328E-02 4.06410057E-03 4.11897767E-03-6.69496530E-04 0.00000000E+00
 4  2-2.83494328E-02 4.06410057E-03-4.11897767E-03 6.69496530E-04 0.00000000E+00
 4  3 1.14055139E-02 5.49410282E-04 6.16789803E-05 1.89964287E-04 0.00000000E+00
 4  4 1.14055139E-02 5.49410282E-04-6.16789803E-05-1.89964287E-04 0.00000000E+00
 4  5 1.03113442E-02 4.26966425E-04 1.43652875E-05 2.10747068E-04 0.00000000E+00
 4  6 1.03113442E-02 4.26966425E-04-1.43652875E-05-2.10747068E-04 0.00000000E+00
 4  7-8.05606966E-05-8.05606966E-05 6.12452564E-05 6.12452564E-05-6.99740954E-01
 4  8-3.07621868E-02 1.08632420E-03 7.33957689E-04 0.00000000E+00-6.99740954E-01
 4  9-3.07621868E-02-1.08632420E-03-7.33957689E-04 0.00000000E+00 6.42091463E-03
 4 10 6.42091463E-03 8.16071319E-03 7.61150127E-03 3.44391740E-03 3.03759554E-03
 4 11 0.00000000E+00 8.16071319E-03 7.61150127E-03-3.44391740E-03-3.03759554E-03
 4 12 0.00000000E+00-1.86538942E-04-1.86538942E-04-2.16239142E-04-2.16239142E-04
 5  1-2.73986848E-02 7.82472958E-03-2.84076066E-03 2.08628756E-03 0.00000000E+00
 5  2 2.73986848E-02-7.82472958E-03-2.84076066E-03 2.08628756E-03 0.00000000E+00
 5  3-3.21025091E-01-2.01255965E-02 4.17855217E-03-1.07074867E-03 0.00000000E+00
 5  4 3.21025091E-01 2.01255965E-02 4.17855217E-03-1.07074867E-03 0.00000000E+00
 5  5 6.21490910E-01 3.05762119E-02 2.77990558E-03 2.62424216E-04 0.00000000E+00
 5  6-6.21490910E-01-3.05762119E-02 2.77990558E-03 2.62424216E-04 0.00000000E+00
 5  7 3.06606132E-03-3.06606132E-03-5.71309935E-03 5.71309935E-03 9.74589424E-03
 5  8 5.47602106E-04-4.26983237E-05-5.20276482E-05 0.00000000E+00-9.74589424E-03
 5  9-5.47602106E-04-4.26983237E-05-5.20276482E-05 0.00000000E+00-1.38833285E-04
 5 10 1.38833285E-04-9.22485651E-04-2.32282915E-04-1.21992911E-04-4.88942970E-06
 5 11 0.00000000E+00 9.22485651E-04 2.32282915E-04-1.21992911E-04-4.88942970E-06
 5 12 0.00000000E+00 1.58775005E-04-1.58775005E-04-1.03452361E-05 1.03452361E-05
 6  1-7.81523144E-03 1.93843327E-03 7.16170872E-05 5.17614014E-03 0.00000000E+00
 6  2-7.81523144E-03 1.93843327E-03-7.16170872E-05-5.17614014E-03 0.00000000E+00
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51  7-2.62021656E-01-2.62021656E-01-4.18712970E-02-4.18712970E-02-7.41521278E-02
51  8 4.84628072E-01-6.40782140E-03 1.54069089E-01 0.00000000E+00-7.41521278E-02
51  9 4.84628072E-01 6.40782140E-03-1.54069089E-01 0.00000000E+00-3.04495155E-01
51 10-3.04495155E-01 1.86740273E-02-1.15731567E-01 1.27530133E-01-3.43791981E-01
51 11 0.00000000E+00 1.86740273E-02-1.15731567E-01-1.27530133E-01 3.43791981E-01
51 12 0.00000000E+00-2.36081374E-01-2.36081374E-01 2.48035841E-01 2.48035841E-01
52  1-3.83712325E-03 1.54830487E-02-6.47482683E-02-5.62964237E-01 0.00000000E+00
52  2 3.83712325E-03-1.54830487E-02-6.47482683E-02-5.62964237E-01 0.00000000E+00
52  3 9.70394451E-02-6.50167676E-01-1.14399285E-01 1.85330993E-02 0.00000000E+00
52  4-9.70394451E-02 6.50167676E-01-1.14399285E-01 1.85330993E-02 0.00000000E+00
52  5 3.56356332E-02-2.48515952E-01 4.75758995E-01-1.89495470E-01 0.00000000E+00
52  6-3.56356332E-02 2.48515952E-01 4.75758995E-01-1.89495470E-01 0.00000000E+00
52  7 3.07962138E-01-3.07962138E-01 2.09383916E-01-2.09383916E-01-2.67833070E-02
52  8 1.93763617E-01-4.59288149E-02-2.63745971E-01 0.00000000E+00 2.67833070E-02
52  9-1.93763617E-01-4.59288149E-02-2.63745971E-01 0.00000000E+00 1.47817247E-01
52 10-1.47817247E-01 8.71865688E-03-6.76815517E-02-4.82095482E-01 2.11505041E-02
52 11 0.00000000E+00-8.71865688E-03 6.76815517E-02-4.82095482E-01 2.11505041E-02
52 12 0.00000000E+00 9.66627270E-02-9.66627270E-02-3.55324690E-01 3.55324690E-01
53  1 2.15558124E-03-2.07837785E-02 6.08009650E-02-2.07491459E-01 0.00000000E+00
53  2 2.15558124E-03-2.07837785E-02-6.08009650E-02 2.07491459E-01 0.00000000E+00
53  3 2.38518398E-03-2.13529959E-02 2.06438969E-01-5.25735723E-01 0.00000000E+00
53  4 2.38518398E-03-2.13529959E-02-2.06438969E-01 5.25735723E-01 0.00000000E+00
53  5-3.59426373E-03 3.06473643E-02 3.96273877E-01 5.34078574E-01 0.00000000E+00
53  6-3.59426373E-03 3.06473643E-02-3.96273877E-01-5.34078574E-01 0.00000000E+00
53  7-4.47243079E-01-4.47243079E-01 5.18881422E-01 5.18881422E-01 5.22501782E-02
53  8-3.56980885E-01 1.53246732E-01 1.16303736E-01 0.00000000E+00 5.22501782E-02
53  9-3.56980885E-01-1.53246732E-01-1.16303736E-01 0.00000000E+00 9.63069020E-02
53 10 9.63069020E-02-4.20324234E-02 2.85636006E-01 2.63534657E-01 9.01234578E-02
53 11 0.00000000E+00-4.20324234E-02 2.85636006E-01-2.63534657E-01-9.01234578E-02
53 12 0.00000000E+00-1.29573563E-01-1.29573563E-01 6.12827082E-02 6.12827082E-02
54  1-5.66798217E-02 3.91803273E-01 4.90793366E-03-2.48954905E-01 0.00000000E+00
54  2 5.66798217E-02-3.91803273E-01 4.90793366E-03-2.48954905E-01 0.00000000E+00
54  3-3.72785481E-02 2.53457819E-01-7.20711557E-01-2.08386287E-01 0.00000000E+00
54  4 3.72785481E-02-2.53457819E-01-7.20711557E-01-2.08386287E-01 0.00000000E+00
54  5 8.77366067E-02-6.02874520E-01-3.95986121E-01 3.25872931E-01 0.00000000E+00
54  6-8.77366067E-02 6.02874520E-01-3.95986121E-01 3.25872931E-01 0.00000000E+00
54  7-7.54603547E-02 7.54603547E-02 2.59108034E-01-2.59108034E-01-6.10107013E-02
54  8 4.19144777E-01-7.40792780E-02 7.32792931E-02 0.00000000E+00 6.10107013E-02
54  9-4.19144777E-01-7.40792780E-02 7.32792931E-02 0.00000000E+00-2.46770705E-01
54 10 2.46770705E-01 7.60768419E-03-4.78868807E-02-1.00280538E-01-2.73924532E-01
54 11 0.00000000E+00-7.60768419E-03 4.78868807E-02-1.00280538E-01-2.73924532E-01
54 12 0.00000000E+00-2.11097724E-01 2.11097724E-01 1.51055460E-02-1.51055460E-02
55  1-9.06154531E-02 6.13652289E-01 5.47768947E-02 2.07183466E-01 0.00000000E+00
55  2 9.06154531E-02-6.13652289E-01 5.47768947E-02 2.07183466E-01 0.00000000E+00
55  3-8.55738530E-03 7.21549900E-02-1.05473753E-01-2.50941352E-01 0.00000000E+00
55  4 8.55738530E-03-7.21549900E-02-1.05473753E-01-2.50941352E-01 0.00000000E+00
55  5-3.25024410E-02 2.13934471E-01-1.97255056E-01 3.72408917E-01 0.00000000E+00
55  6 3.25024410E-02-2.13934471E-01-1.97255056E-01 3.72408917E-01 0.00000000E+00
55  7-1.39191963E-01 1.39191963E-01 6.58204381E-03-6.58204381E-03 2.20400193E-02
55  8-1.70466473E-01 4.77692353E-01-3.11798419E-01 0.00000000E+00-2.20400193E-02
55  9 1.70466473E-01 4.77692353E-01-3.11798419E-01 0.00000000E+00 3.46680479E-01
55 10-3.46680479E-01-1.83761547E-02 1.30416637E-01-2.39376357E-01 5.24406102E-01
55 11 0.00000000E+00 1.83761547E-02-1.30416637E-01-2.39376357E-01 5.24406102E-01
55 12 0.00000000E+00 3.59127080E-01-3.59127080E-01-3.40279418E-01 3.40279418E-01
56  1-1.51353812E-02 9.08772780E-02 3.66326502E-01-1.16545370E-01 0.00000000E+00
56  2-1.51353812E-02 9.08772780E-02-3.66326502E-01 1.16545370E-01 0.00000000E+00
56  3-2.69810799E-02 1.89298290E-01-3.78687110E-01 2.54458833E-01 0.00000000E+00
56  4-2.69810799E-02 1.89298290E-01 3.78687110E-01-2.54458833E-01 0.00000000E+00
56  5 3.16279746E-02-2.17185199E-01-3.00860770E-01 1.71067795E-01 0.00000000E+00
56  6 3.16279746E-02-2.17185199E-01 3.00860770E-01-1.71067795E-01 0.00000000E+00
56  7 2.10003552E-01 2.10003552E-01 5.86537460E-02 5.86537460E-02 4.06767456E-02
56  8-2.82123306E-01-1.73808753E-01 5.51433621E-01 0.00000000E+00 4.06767456E-02
56  9-2.82123306E-01 1.73808753E-01-5.51433621E-01 0.00000000E+00-3.18469789E-01
56 10-3.18469789E-01-3.08879096E-02 2.23952218E-01 5.34261858E-01-1.73637511E-01
56 11 0.00000000E+00-3.08879096E-02 2.23952218E-01-5.34261858E-01 1.73637511E-01
56 12 0.00000000E+00-2.88986772E-01-2.88986772E-01 3.32950705E-01 3.32950705E-01
57  1-1.59474709E-02 1.01601912E-01 3.82118085E-01 1.31728510E-01 0.00000000E+00
57  2-1.59474709E-02 1.01601912E-01-3.82118085E-01-1.31728510E-01 0.00000000E+00
57  3 1.92750246E-02-1.38909446E-01 3.96974194E-01 1.12936217E-01 0.00000000E+00
57  4 1.92750246E-02-1.38909446E-01-3.96974194E-01-1.12936217E-01 0.00000000E+00
57  5-1.77435496E-02 1.28212304E-01 4.49346400E-01 2.17694417E-02 0.00000000E+00
57  6-1.77435496E-02 1.28212304E-01-4.49346400E-01-2.17694417E-02 0.00000000E+00
57  7 4.13472701E-02 4.13472701E-02 1.90398976E-01 1.90398976E-01-4.18437761E-02
57  8 3.27950653E-01-6.61749346E-01-1.13851926E-01 0.00000000E+00-4.18437761E-02
57  9 3.27950653E-01 6.61749346E-01 1.13851926E-01 0.00000000E+00-1.43451393E-01
57 10-1.43451393E-01 4.92827842E-02-3.68463471E-01-2.03698275E-01-5.78217119E-01
57 11 0.00000000E+00 4.92827842E-02-3.68463471E-01 2.03698275E-01 5.78217119E-01
57 12 0.00000000E+00-2.60084720E-01-2.60084720E-01 1.14441959E-01 1.14441959E-01
58  1-2.09324965E-02 1.47510394E-01-1.42421623E-01-4.50987439E-01 0.00000000E+00
58  2 2.09324965E-02-1.47510394E-01-1.42421623E-01-4.50987439E-01 0.00000000E+00
58  3 4.64204110E-02-3.35427233E-01-1.27397402E-01-2.00737625E-01 0.00000000E+00
58  4-4.64204110E-02 3.35427233E-01-1.27397402E-01-2.00737625E-01 0.00000000E+00
58  5 2.00353933E-02-1.49912742E-01 2.15434862E-01-3.87679745E-02 0.00000000E+00
58  6-2.00353933E-02 1.49912742E-01 2.15434862E-01-3.87679745E-02 0.00000000E+00
58  7 1.73835892E-02-1.73835892E-02 1.06421102E-01-1.06421102E-01 6.12806916E-02
58  8-4.64604918E-01 4.63530769E-01 6.08322588E-01 0.00000000E+00-6.12806916E-02
58  9 4.64604918E-01 4.63530769E-01 6.08322588E-01 0.00000000E+00-1.74175058E-01
58 10 1.74175058E-01-7.09753434E-02 5.35533253E-01 5.41049878E-01 3.92494909E-01
58 11 0.00000000E+00 7.09753434E-02-5.35533253E-01 5.41049878E-01 3.92494909E-01
58 12 0.00000000E+00 1.13533250E-02-1.13533250E-02 9.38831266E-02-9.38831266E-02
59  1-5.08509417E-03 3.36146491E-02-4.75855470E-02-7.01441544E-01 0.00000000E+00
59  2-5.08509417E-03 3.36146491E-02 4.75855470E-02 7.01441544E-01 0.00000000E+00
59  3 7.07428989E-03-4.89000663E-02-5.35623628E-01-2.37687959E-01 0.00000000E+00
59  4 7.07428989E-03-4.89000663E-02 5.35623628E-01 2.37687959E-01 0.00000000E+00
59  5-7.05125511E-03 4.78701679E-02-4.13441400E-01 4.36022060E-01 0.00000000E+00
59  6-7.05125511E-03 4.78701679E-02 4.13441400E-01-4.36022060E-01 0.00000000E+00
59  7-6.43546532E-03-6.43546532E-03 4.18786005E-02 4.18786005E-02-2.69565433E-02
59  8 2.14524311E-01-3.21712916E-01-4.28443927E-01 0.00000000E+00-2.69565433E-02
59  9 2.14524311E-01 3.21712916E-01 4.28443927E-01 0.00000000E+00 1.58520849E-01
59 10 1.58520849E-01 4.14850419E-02-3.24424278E-01-3.18971055E-01-2.55071036E-01
59 11 0.00000000E+00 4.14850419E-02-3.24424278E-01 3.18971055E-01 2.55071036E-01
59 12 0.00000000E+00-3.40844625E-02-3.40844625E-02-4.71145194E-02-4.71145194E-02
60  1-4.44177410E-02 3.30411301E-01-6.57481159E-01 1.71621884E-01 0.00000000E+00
60  2 4.44177410E-02-3.30411301E-01-6.57481159E-01 1.71621884E-01 0.00000000E+00
60  3 5.12240687E-02-3.71173882E-01 2.41375824E-01-5.65482072E-01 0.00000000E+00
60  4-5.12240687E-02 3.71173882E-01 2.41375824E-01-5.65482072E-01 0.00000000E+00
60  5-5.73358310E-02 4.18298181E-01 3.87450645E-01 5.02383061E-01 0.00000000E+00
60  6 5.73358310E-02-4.18298181E-01 3.87450645E-01 5.02383061E-01 0.00000000E+00
60  7-2.69747045E-01 2.69747045E-01 2.75243421E-01-2.75243421E-01 1.24744205E-02
60  8-7.62616856E-02-3.63362337E-01 1.60671427E-02 0.00000000E+00-1.24744205E-02
60  9 7.62616856E-02-3.63362337E-01 1.60671427E-02 0.00000000E+00-4.50524161E-02
60 10 4.50524161E-02 1.02444958E-02-8.68328977E-02-6.70968443E-03-2.20410283E-01
60 11 0.00000000E+00-1.02444958E-02 8.68328977E-02-6.70968443E-03-2.20410283E-01
60 12 0.00000000E+00-1.35067221E-01 1.35067221E-01 6.39842844E-02-6.39842844E-02
 $END   
 POPULATION ANALYSIS
C            6.00447  -0.00447   5.99632   0.00368
C            6.00447  -0.00447   5.99632   0.00368
C            6.07640  -0.07640   6.04377  -0.04377
C            6.07640  -0.07640   6.04377  -0.04377
C            6.07702  -0.07702   6.04414  -0.04414
C            6.07702  -0.07702   6.04414  -0.04414
H            0.92253   0.07747   0.95821   0.04179
H            0.92253   0.07747   0.95821   0.04179
H            0.92095   0.07905   0.95645   0.04355
H            0.92095   0.07905   0.95645   0.04355
C            6.07618  -0.07618   6.03879  -0.03879
C            6.07618  -0.07618   6.03879  -0.03879
H            0.92330   0.07670   0.95896   0.04104
H            0.92330   0.07670   0.95896   0.04104
C            6.15448  -0.15448   6.09136  -0.09136
C            6.15448  -0.15448   6.09136  -0.09136
H            0.92384   0.07616   0.95693   0.04307
H            0.92384   0.07616   0.95693   0.04307
H            0.92081   0.07919   0.95507   0.04493
H            0.92081   0.07919   0.95507   0.04493
 MOMENTS AT POINT    1 X,Y,Z= -0.000000  0.000000  0.000000
 DIPOLE      -0.000000  0.000000  0.000000
 $GRAD  
E=     -382.0506677654  GMAX=   0.0000391  GRMS=   0.0000132
C            6.   -6.2891607219E-06    1.5175297113E-05    0.0000000000E+00
C            6.    6.2891607219E-06   -1.5175297113E-05    0.0000000000E+00
C            6.   -9.8810095435E-06   -3.9065100572E-05    0.0000000000E+00
C            6.    9.8810095435E-06    3.9065100572E-05    0.0000000000E+00
C            6.    8.2760460628E-06    3.4006520312E-05    0.0000000000E+00
C            6.   -8.2760460628E-06   -3.4006520312E-05    0.0000000000E+00
H            1.    2.3972814949E-06    5.2352448017E-06    0.0000000000E+00
H            1.   -2.3972814949E-06   -5.2352448017E-06    0.0000000000E+00
H            1.    8.2981730032E-06   -1.9285853343E-05    0.0000000000E+00
H            1.   -8.2981730032E-06    1.9285853343E-05    0.0000000000E+00
C            6.    1.7239240372E-06    2.7033155608E-05    0.0000000000E+00
C            6.   -1.7239240372E-06   -2.7033155608E-05    0.0000000000E+00
H            1.   -2.5198759094E-06   -9.2342021374E-06    0.0000000000E+00
H            1.    2.5198759094E-06    9.2342021374E-06    0.0000000000E+00
C            6.   -1.4738673836E-05    1.4325391944E-05    0.0000000000E+00
C            6.    1.4738673836E-05   -1.4325391944E-05    0.0000000000E+00
H            1.   -6.0120117156E-06   -7.3972303136E-06    0.0000000000E+00
H            1.    6.0120117156E-06    7.3972303136E-06    0.0000000000E+00
H            1.    1.0696362508E-05   -1.3061078383E-05    0.0000000000E+00
H            1.   -1.0696362508E-05    1.3061078383E-05    0.0000000000E+00
 $END
 CAUTION, APPROXIMATE HESSIAN!
 $HESS
ENERGY IS     -382.0506677654 E(NUC) IS      445.7805443109
 1  1 8.35658228E-01-2.42466052E-02-9.74252537E-19-2.58470272E-02 1.84524224E-02
 1  2 4.92362871E-19-1.96202957E-01-2.19425552E-01 1.26670622E-18-3.18607240E-02
 1  3 2.53368772E-02 2.79625232E-18-4.84653514E-02-2.30317762E-02-5.16169955E-18
 1  4-6.50484069E-02 1.57609997E-01 7.73180781E-18 1.95202587E-03-1.04461021E-02
 1  5 2.58607568E-18-6.10494860E-03 2.12511641E-03 4.14491216E-18-1.15833848E-03
 1  6-2.65799616E-03-2.67296186E-18-1.77183681E-03-2.13281299E-03 9.34263322E-18
 1  7-1.23014592E-02 3.84220007E-03-1.09136501E-17-3.64549343E-01 7.25496237E-02
 1  8 2.14010361E-19 5.69324252E-03-2.33297739E-03 6.70824040E-18-3.04592992E-02
 1  9 2.20006347E-02-9.60780268E-18 2.98001146E-03-2.77115198E-03-1.93991497E-17
 1 10-5.19010534E-02-9.09066213E-03 2.66122310E-17-5.48103786E-03-1.00836148E-03
 1 11 2.42618523E-17-2.11798581E-03-4.53013479E-03-3.14031551E-17 2.21352261E-03
 1 12 1.74647591E-04-5.08301561E-18-5.22726135E-03-4.17386640E-04-9.73244123E-19
 2  1-2.42466052E-02 8.30847898E-01 6.24529410E-18 1.84524224E-02-2.45667700E-02
 2  2 1.51083774E-17-1.90553205E-01-2.75829585E-01 9.00759696E-18-3.53546966E-03
 2  3-9.61403721E-03 9.22493712E-18-1.13245453E-02-1.04741015E-02 5.04952163E-18
 2  4 1.45902766E-01-3.89179524E-01 4.39449319E-18-1.51717416E-02-3.85801718E-02
 2  5 8.29251956E-18 6.85075595E-03-2.39252259E-03 2.53759957E-17-2.91962938E-03
 2  6 3.76362445E-03 1.00772893E-17-1.87117978E-03-4.58739727E-02 2.19877874E-17
 2  7 1.18721444E-02 3.28865456E-02 2.59050540E-17 6.45196794E-02-4.83727882E-02
 2  8-6.36207888E-18-6.91544423E-03-1.79595302E-03-8.26515933E-18 2.65831016E-02
 2  9-1.38500233E-02-4.07310097E-17 2.95724078E-04-3.10406150E-02-1.31888390E-17
 2 10-1.21575382E-02 2.81528952E-02 7.98342763E-17-1.62423305E-03 5.64582177E-03
 2 11 1.26323990E-17-3.91426321E-03-9.70701596E-03-1.05364073E-16-3.24675898E-03
 2 12 1.42235356E-02-5.81142116E-17 3.00401993E-03-1.42432402E-02-1.22513565E-18
 3  1-9.74252537E-19 6.24529410E-18 1.00000000E-05 9.74252537E-19-6.24529410E-18
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57  6-5.32174493E-18 1.71764406E-32-9.98488409E-18 5.32174493E-18 1.78059953E-32
57  7-1.35898290E-17-2.88749590E-17 2.60848287E-32 1.35898290E-17 2.88749590E-17
57  8 1.02927154E-32 1.15240272E-17-3.93223004E-18 6.08202233E-33-1.15240272E-17
57  9 3.93223004E-18-3.59314810E-32-1.16570411E-17 4.07249985E-17 4.64835216E-32
57 10 1.16570411E-17-4.07249985E-17 5.14308523E-32-1.55168176E-17-8.61217671E-18
57 11-6.88304652E-32 1.55168176E-17 8.61217671E-18-1.05865542E-31 8.26344133E-18
57 12-1.58727557E-17 1.00000000E-05-8.26344133E-18 1.58727557E-17-1.03009515E-33
58  1-5.22726135E-03 3.00401993E-03-2.57862744E-19 2.21352261E-03-3.24675898E-03
58  2-7.53859971E-18 9.58712438E-04-1.39183222E-02-3.02163365E-18-1.32695495E-03
58  3 1.38346823E-02 5.76013682E-18-2.82824833E-03 8.67732902E-03-1.43684957E-17
58  4 1.98408069E-03-8.47239078E-03 8.69576529E-18 2.03800896E-03 3.74478668E-03
58  5-1.67637654E-17-2.13270894E-03-3.79531291E-03 1.10071654E-17 3.24440708E-03
58  6-1.63780386E-03-2.12764206E-17-3.74658454E-03 1.91984680E-03 2.69690975E-17
58  7-2.06325526E-03-1.39957715E-03-4.45866961E-18-4.02930294E-02-1.06401029E-02
58  8 8.50477534E-18-7.47285773E-04 2.32595528E-03-2.57712358E-17-4.66178979E-03
58  9-7.30096944E-03-1.11270487E-17 1.32189719E-02-5.52304580E-03-4.91482942E-17
58 10-3.26731202E-01 9.98740801E-02 2.67482730E-17-3.49449630E-03 3.47961060E-03
58 11 1.03793800E-16-1.00433573E-02 1.18910774E-02-2.81797542E-17-6.16270061E-03
58 12 2.55870770E-03-8.26344133E-18 3.85801171E-01-9.53758119E-02-1.57336050E-18
59  1-4.17386640E-04-1.42432402E-02-3.53385196E-18 1.74647591E-04 1.42235356E-02
59  2 9.52774929E-19-5.53635971E-03 6.83304592E-03-3.31555635E-18 5.45271985E-03
59  3-6.86564153E-03-3.61895026E-18-2.03337744E-03-6.10962955E-03 1.81052612E-18
59  4 2.23831568E-03 6.05452696E-03-2.55438280E-18 1.15167139E-03-3.10372751E-04
59  5 2.67530293E-18-1.20219762E-03 2.78472543E-04-4.00398239E-18 7.77544968E-04
59  6 5.97913895E-04 5.23438783E-18-4.95502032E-04-7.57726531E-04-1.40977303E-17
59  7 6.66608946E-03-2.30265244E-02-2.64456809E-18-1.87057695E-02 1.96041874E-02
59  8-1.05828753E-17-1.92104401E-03 1.09710223E-03 9.77985711E-18-3.05397015E-03
59  9-5.67304746E-03 1.02349682E-17-1.09985095E-02 2.71823987E-02-4.40075182E-18
59 10 1.05349544E-01-5.55772130E-02-7.04548823E-18 1.81176416E-03-3.80155176E-03
59 11-1.47774057E-17 1.35589239E-02-1.36501876E-02 2.34645377E-17 2.55870770E-03
59 12-9.70712251E-03 1.58727557E-17-9.53758119E-02 6.38510741E-02 6.17664873E-19
60  1-9.73244123E-19-1.22513565E-18-1.95334767E-34 9.73244123E-19 1.22513565E-18
60  2-6.99457094E-34 1.45273649E-18 2.02693343E-18-6.85710031E-34-1.45273649E-18
60  3-2.02693343E-18 1.28685776E-33 1.51762607E-18-1.51682436E-18-2.26434790E-33
60  4-1.51762607E-18 1.51682436E-18 1.79893193E-33 1.36387855E-19-4.12211031E-19
60  5-2.05462950E-33-1.36387855E-19 4.12211031E-19 1.97045377E-33 4.14626718E-19
60  6-5.57632639E-19-2.91820656E-33-4.14626718E-19 5.57632639E-19 4.06018063E-33
60  7 1.24706898E-18 1.44157634E-18-1.07220370E-33-1.24706898E-18-1.44157634E-18
60  8 9.20776866E-34 3.69921094E-19-9.04299997E-19-1.49812548E-33-3.69921094E-19
60  9 9.04299997E-19-1.36320300E-33-4.42745017E-18 1.87511731E-18-9.48291038E-33
60 10 4.42745017E-18-1.87511731E-18 8.52060897E-33-8.48755331E-19-1.07448814E-18
60 11 1.46848754E-32 8.48755331E-19 1.07448814E-18-9.61118077E-33 1.57336050E-18
60 12-6.17664873E-19-1.03009515E-33-1.57336050E-18 6.17664873E-19 1.00000000E-05
 $END
 $VIB   
         IVIB=   0 IATOM=   0 ICOORD=   0 E=     -382.0506677654
-6.289160722E-06 1.517529711E-05 0.000000000E+00 6.289160722E-06-1.517529711E-05
 0.000000000E+00-9.881009544E-06-3.906510057E-05 0.000000000E+00 9.881009544E-06
 3.906510057E-05 0.000000000E+00 8.276046063E-06 3.400652031E-05 0.000000000E+00
-8.276046063E-06-3.400652031E-05 0.000000000E+00 2.397281495E-06 5.235244802E-06
 0.000000000E+00-2.397281495E-06-5.235244802E-06 0.000000000E+00 8.298173003E-06
-1.928585334E-05 0.000000000E+00-8.298173003E-06 1.928585334E-05 0.000000000E+00
 1.723924037E-06 2.703315561E-05 0.000000000E+00-1.723924037E-06-2.703315561E-05
 0.000000000E+00-2.519875909E-06-9.234202137E-06 0.000000000E+00 2.519875909E-06
 9.234202137E-06 0.000000000E+00-1.473867384E-05 1.432539194E-05 0.000000000E+00
 1.473867384E-05-1.432539194E-05 0.000000000E+00-6.012011716E-06-7.397230314E-06
 0.000000000E+00 6.012011716E-06 7.397230314E-06 0.000000000E+00 1.069636251E-05
-1.306107838E-05 0.000000000E+00-1.069636251E-05 1.306107838E-05 0.000000000E+00
-1.806033367E-14 3.597957099E-14 7.123545585E-44
 $END
----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
divinylbenzene                                                                  
GAUSSIAN             35 MOL ORBITALS    180 PRIMITIVES       20 NUCLEI
  C    1    (CENTRE  1)   2.67749101 -0.44248045 -0.00000000  CHARGE =  6.0
  C    2    (CENTRE  2)  -2.67749101  0.44248045  0.00000000  CHARGE =  6.0
  C    3    (CENTRE  3)   0.92602661 -2.48223441 -0.00000000  CHARGE =  6.0
  C    4    (CENTRE  4)  -0.92602661  2.48223441  0.00000000  CHARGE =  6.0
  C    5    (CENTRE  5)  -1.68959964 -2.05521227  0.00000000  CHARGE =  6.0
  C    6    (CENTRE  6)   1.68959964  2.05521227 -0.00000000  CHARGE =  6.0
  H    7    (CENTRE  7)   1.64826259 -4.42908043 -0.00000000  CHARGE =  1.0
  H    8    (CENTRE  8)  -1.64826259  4.42908043  0.00000000  CHARGE =  1.0
  H    9    (CENTRE  9)  -2.98469047 -3.67572884  0.00000000  CHARGE =  1.0
  H   10    (CENTRE 10)   2.98469047  3.67572884 -0.00000000  CHARGE =  1.0
  C   11    (CENTRE 11)  -5.45120776  1.00856947  0.00000000  CHARGE =  6.0
  C   12    (CENTRE 12)   5.45120776 -1.00856947 -0.00000000  CHARGE =  6.0
  H   13    (CENTRE 13)  -5.91284625  3.03641942  0.00000000  CHARGE =  1.0
  H   14    (CENTRE 14)   5.91284625 -3.03641942 -0.00000000  CHARGE =  1.0
  C   15    (CENTRE 15)  -7.34436508 -0.68586496 -0.00000000  CHARGE =  6.0
  C   16    (CENTRE 16)   7.34436508  0.68586496  0.00000000  CHARGE =  6.0
  H   17    (CENTRE 17)  -7.01380122 -2.73103827 -0.00000000  CHARGE =  1.0
  H   18    (CENTRE 18)   7.01380122  2.73103827  0.00000000  CHARGE =  1.0
  H   19    (CENTRE 19)  -9.32642659 -0.08263155  0.00000000  CHARGE =  1.0
  H   20    (CENTRE 20)   9.32642659  0.08263155  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 = -10.01619900
  1.89353916E+00  1.83134864E+00  5.70751378E-01 -5.05090343E-03  6.75599138E-03
  5.09884748E-03 -7.84635781E-04 -4.93400035E-04 -7.81628551E-05  2.36001931E-05
  1.48404347E-05  2.35097419E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -1.89353916E+00 -1.83134864E+00 -5.70751378E-01  5.05090343E-03 -6.75599138E-03
 -5.09884748E-03 -7.84635781E-04 -4.93400035E-04 -7.81628551E-05  2.36001931E-05
  1.48404347E-05  2.35097419E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -5.03431213E-02 -4.86896751E-02 -1.51744450E-02  1.23606383E-03 -1.65333523E-03
 -1.24779676E-03 -2.25311953E-03 -1.41682202E-03 -2.24448412E-04 -3.01966644E-03
 -1.89884729E-03 -3.00809314E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
  5.03431213E-02  4.86896751E-02  1.51744450E-02 -1.23606383E-03  1.65333523E-03
  1.24779676E-03 -2.25311953E-03 -1.41682202E-03 -2.24448412E-04 -3.01966644E-03
 -1.89884729E-03 -3.00809314E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
  5.20777877E-02  5.03673690E-02  1.56973089E-02 -1.23441754E-03  1.65113318E-03
  1.24613484E-03 -1.14488697E-03 -7.19935651E-04 -1.14049903E-04  3.57145288E-03
  2.24582541E-03  3.55776477E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -5.20777877E-02 -5.03673690E-02 -1.56973089E-02  1.23441754E-03 -1.65113318E-03
 -1.24613484E-03 -1.14488697E-03 -7.19935651E-04 -1.14049903E-04  3.57145288E-03
  2.24582541E-03  3.55776477E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
  9.22241019E-05  8.91951363E-05  2.77982280E-05 -9.22241019E-05 -8.91951363E-05
 -2.77982280E-05 -9.21539549E-05 -8.91272932E-05 -2.77770843E-05  9.21539549E-05
  8.91272932E-05  2.77770843E-05  7.45606508E-02  7.21118154E-02  2.24741031E-02
 -1.07624400E-03  1.43956330E-03  1.08645989E-03  3.39811872E-03  2.13682824E-03
  3.38509494E-04 -7.80147127E-04 -4.90577449E-04 -7.77157100E-05  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -7.45606508E-02 -7.21118154E-02 -2.24741031E-02
  1.07624400E-03 -1.43956330E-03 -1.08645989E-03  3.39811872E-03  2.13682824E-03
  3.38509494E-04 -7.80147127E-04 -4.90577449E-04 -7.77157100E-05  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -9.04807203E-05 -8.75090135E-05 -2.72727372E-05
  9.04807203E-05  8.75090135E-05  2.72727372E-05 -4.99866529E-04 -4.83449145E-04
 -1.50669982E-04  7.60190414E-05 -1.01681609E-04 -7.67406273E-05 -2.42256891E-04
 -1.52337634E-04 -2.41328406E-05  4.25350225E-06  2.67471636E-06  4.23720009E-07
  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.99866529E-04  4.83449145E-04
  1.50669982E-04 -7.60190414E-05  1.01681609E-04  7.67406273E-05 -2.42256891E-04
 -1.52337634E-04 -2.41328406E-05  4.25350225E-06  2.67471636E-06  4.23720009E-07
  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.11501879E-05  3.97986702E-05
  1.24035071E-05 -4.11501879E-05 -3.97986702E-05 -1.24035071E-05  7.91533556E-06
  7.65536796E-06  2.38584381E-06 -7.91533556E-06 -7.65536796E-06 -2.38584381E-06
MO  2                     OCC NO =   2.00000000 ORB. ENERGY = -10.01615173
 -1.89353402E+00 -1.83134367E+00 -5.70749830E-01  5.01783799E-03 -6.71176369E-03
 -5.06546818E-03  5.54019695E-04  3.48382451E-04  5.51896334E-05  2.27803851E-05
  1.43249175E-05  2.26930760E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -1.89353402E+00 -1.83134367E+00 -5.70749830E-01  5.01783799E-03 -6.71176369E-03
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  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00 -0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  3.40150813E-01  2.13895959E-01  3.38847135E-02  0.00000000E+00  0.00000000E+00
  0.00000000E+00 -0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -3.40150813E-01 -2.13895959E-01 -3.38847135E-02  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
END DATA
B3LYP    ENERGY =     -382.0506677654   VIRIAL(-V/T)  =   2.01652422
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----